Gaussian 16 2-Jul-2025 Gaussian 16 7-Dec-2021 ES64L-G16RevC.02 19 19 (5D, 7F) def2SVP 108.0963 0 1 AuxInfo=1/0/N:1;2;3;4;6;7;11;12;13;5;8;9;10;14;15;16;17;18;19/rA:19nC0C0C0C0H0C0C0H0H0H0C0C0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;/rC:.1328,.1558,0;.9329,1.2956,0;.5922,-1.0659,0;2.3113,1.0572,0;.5344,2.3154,0;1.9533,-1.3564,0;2.8158,-.2517,0;3.0034,1.9031,0;2.3581,-2.3729,0;3.8979,-.4099,0;-1.7704,.5589,0;-2.4108,-.7971,0;-3.5378,.118,0;-1.7202,1.1305,.9288;-1.7202,1.1306,-.9287;-2.1909,-1.37,.908;-2.1909,-1.3699,-.9081;-4.0437,.3783,.9316;-4.0438,.3784,-.9316; /u/local/apps/gaussian/G16_C02/g16_avx2/g16 /u/local/apps/gaussian/G16_C02/g16_avx2/l1.exe "/work/9716099.1.houk_pod_xgold.q/Gau-1281.inp" -scrdir="/work/9716099.1.houk_pod_xgold.q/" nproc=12 mem=24GB #p uwb97xd guess=(mix,always) def2svp irc=(LQA,calcfc,maxpoints=25) 1/10=4,18=10,26=3,38=1,42=25,44=3,45=2,172=1/1,23 2/12=2,17=6,18=5,29=1,40=1/2 3/5=43,7=101,11=2,25=1,30=1,71=2,74=-58,116=2,140=1/1,2,3 4/13=-1/1 5/5=2,38=5/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1,13=1/2 6/7=2,8=2,9=2,10=2,28=1/1 7/10=1,25=1/1,2,3,16 1/10=4,18=10,26=3,42=25,44=3,45=2/23(2) 2/29=1/2 99/5=20/99 2/29=1/2 3/5=43,7=101,11=2,25=1,30=1,71=2,74=-58,116=2,140=1/1,2,3 4/13=-1/1 5/5=2,38=5/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1,13=1/2 7/10=1,25=1/1,2,3,16 1/18=10,26=3,42=25,44=3,45=2/23(-8) 2/29=1/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/5=20,9=1/99 B-TS-benzyne-fo_tight_redo_irc 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 12 12 12 12 1 12 12 1 1 1 12 12 12 1 1 1 1 1 1 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 1 0 0 1 1 1 0 0 0 1 1 1 1 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (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 19 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. -10.30010 -10.29482 -10.29286 -10.26912 -0.95368 -0.93662 -0.82748 -0.81439 -0.73401 -0.70408 -0.67793 -0.64729 -0.60119 -0.58154 -0.54942 -0.52352 -0.51854 -0.49467 -0.46764 -0.46138 -0.45625 -0.44643 -0.44021 -0.39002 -0.32213 -0.31599 -0.24842 -0.00237 0.06635 0.09371 0.13176 0.15152 0.15707 0.17447 0.19396 0.20277 0.20916 0.23166 0.23953 0.24332 0.25565 0.26987 0.27445 0.33684 0.36985 0.38496 0.40700 0.42991 0.44793 0.47910 0.48146 0.49004 0.51201 0.51732 0.55122 0.56054 0.56121 0.57299 0.59724 0.59810 0.61994 0.63885 0.64545 0.65726 0.68183 0.69860 0.70636 0.70766 0.72541 0.73358 0.74456 0.74675 0.75008 0.76170 0.77173 0.77202 0.77647 0.77957 0.80816 0.80828 0.83489 0.83856 0.84040 0.84802 0.89963 0.90733 0.96109 1.00892 1.01036 1.07792 1.13484 1.17126 1.18959 1.26711 1.27663 1.32665 1.33733 1.35076 1.35521 1.36240 1.38213 1.41415 1.47542 1.51692 1.54337 1.59441 1.63635 1.68924 1.71979 1.75339 1.77856 1.78093 1.79637 1.79985 1.81245 1.82439 1.83283 1.84450 1.85255 1.87323 1.87364 1.89071 1.91924 1.95172 1.97730 1.99916 2.02473 2.04808 2.05047 2.07406 2.11206 2.14901 2.16362 2.17484 2.20501 2.23932 2.24384 2.25973 2.27317 2.34147 2.35759 2.37419 2.39038 2.41248 2.42674 2.44065 2.44656 2.45474 2.46525 2.50783 2.53505 2.61154 2.67784 2.72976 2.74973 2.76122 2.78819 2.82071 2.87006 2.90705 2.92286 2.94460 2.98309 3.00703 3.07629 3.08942 3.11476 3.17642 3.25230 3.26682 3.66964 -10.33617 -10.32875 -10.32031 -10.30656 -10.30003 -10.29984 -10.29419 -10.29362 -10.27689 -0.94892 -0.93549 -0.82743 -0.81770 -0.72977 -0.69914 -0.67829 -0.65004 -0.59857 -0.58168 -0.54643 -0.52597 -0.51964 -0.49165 -0.46578 -0.46259 -0.45464 -0.44723 -0.44029 -0.37534 -0.32078 -0.31958 -0.28864 0.00815 0.06620 0.09077 0.13284 0.15288 0.15742 0.17460 0.19493 0.20288 0.21501 0.23601 0.23942 0.24328 0.25661 0.26680 0.27431 0.33986 0.37018 0.38492 0.40461 0.42973 0.44616 0.47762 0.48227 0.48928 0.50869 0.51698 0.55314 0.56138 0.56719 0.57719 0.59879 0.60068 0.61801 0.63801 0.64431 0.65278 0.68012 0.69859 0.70437 0.71075 0.72836 0.73312 0.74558 0.75082 0.75206 0.76043 0.77273 0.77510 0.77597 0.77765 0.80818 0.80867 0.83064 0.83676 0.84036 0.84847 0.89929 0.90925 0.95980 1.00905 1.01513 1.07628 1.13239 1.17162 1.19198 1.26695 1.27620 1.32628 1.34223 1.34988 1.35714 1.36256 1.38126 1.41485 1.48068 1.51728 1.53445 1.59355 1.63519 1.68998 1.72088 1.75862 1.77917 1.78274 1.79701 1.80047 1.81010 1.82667 1.83290 1.84408 1.84850 1.87081 1.87236 1.89237 1.91903 1.95369 1.97679 1.99807 2.02161 2.04799 2.04960 2.07431 2.11192 2.14280 2.16727 2.17724 2.21029 2.24141 2.24294 2.25791 2.27100 2.34381 2.35708 2.37111 2.39276 2.41856 2.42503 2.43882 2.44724 2.45441 2.47055 2.50691 2.53441 2.60980 2.67723 2.73118 2.75278 2.76052 2.78550 2.82042 2.87415 2.90973 2.92166 2.94115 2.98269 3.00686 3.07704 3.09242 3.11198 3.17510 3.25583 3.26359 3.66681 -2.1559 1.2840 -0.0000 2.5093 -45.8767 -52.9942 -55.6098 -0.8096 -0.0000 -0.0000 5.6169 -1.5006 -4.1163 -0.8096 -0.0000 -0.0000 -5.6461 5.3573 -0.0000 4.5591 2.6126 -0.0000 -13.2655 0.9089 -0.0001 0.0001 -1518.1977 -351.4281 -79.9453 -18.0330 -0.0006 1.0727 -0.0003 -0.0002 0.0003 -322.6170 -280.8020 -76.6131 -0.0007 0.0001 -1.4939 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 108.0963 AuxInfo=1/0/N:1;2;3;4;6;7;11;12;13;5;8;9;10;14;15;16;17;18;19/rA:19nC0C0C0C0H0C0C0H0H0H0C0C0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;/rC:-.0123,.3316,0;.9738,1.3338,0;.4657,-.9624,0;2.3297,1.0083,0;.668,2.3843,0;1.789,-1.348,0;2.7451,-.326,0;3.0766,1.8052,0;2.0838,-2.4015,0;3.8091,-.576,0;-1.4878,.6728,0;-2.3942,-.5727,0;-3.8386,-.2441,0;-1.7152,1.2991,.8801;-1.7151,1.2992,-.88;-2.1183,-1.1758,.8829;-2.1183,-1.1757,-.8831;-4.3806,-.0936,.9379;-4.3806,-.0936,-.9378; 0.000000 1.405997 0.000000 1.379493 2.351812 0.000000 2.437834 1.394457 2.712675 0.000000 2.162488 1.094052 3.352836 2.157426 0.000000 2.462901 2.803034 1.378359 2.417618 3.897030 0.000000 2.834729 2.427488 2.366582 1.397532 3.414688 1.399491 0.000000 3.422334 2.154943 3.804762 1.092095 2.477181 3.405934 2.156815 0.000000 3.444313 3.896737 2.165437 3.418656 4.990775 1.093898 2.178227 4.322170 0.000000 3.927675 3.418514 3.365662 2.167609 4.316175 2.162590 1.092950 2.491251 2.511773 0.000000 1.514473 2.548849 2.547577 3.832288 2.752648 3.849855 4.349178 4.702770 4.712489 5.442128 0.000000 2.547797 3.870182 2.886309 4.981488 4.256897 4.254443 5.145207 5.965189 4.837020 6.203280 1.540372 0.000000 3.869389 5.064502 4.363820 6.294210 5.217124 5.734869 6.584216 7.212430 6.303105 7.654892 2.523257 1.481323 0.000000 2.147166 2.829526 3.262688 4.149725 2.762569 4.478955 4.827990 4.898086 5.375947 5.899806 1.103841 2.177025 2.768599 0.000000 2.147152 2.829470 3.262709 4.149684 2.762480 4.478969 4.827979 4.898033 5.375976 5.899795 1.103837 2.177028 2.768626 1.760060 0.000000 2.736229 4.079057 2.738952 5.033364 4.606229 4.009489 5.015373 6.054089 4.465330 6.022698 2.143404 1.104279 2.146423 2.507528 3.065266 0.000000 2.736241 4.079037 2.739020 5.033359 4.606182 4.009551 5.015401 6.054070 4.465416 6.022729 2.143398 1.104276 2.146421 3.065261 2.507506 1.765962 0.000000 4.487989 5.620159 5.012025 6.864528 5.701561 6.365263 7.190856 7.751997 6.927741 8.257261 3.136029 2.248292 1.093594 3.007874 3.514096 2.508398 3.099111 0.000000 4.488044 5.620208 5.012079 6.864578 5.701604 6.365317 7.190910 7.752045 6.927795 8.257315 3.136087 2.248299 1.093595 3.514131 3.007983 3.099097 2.508381 1.875708 0.000000 4.8181158 0.8894480 0.7619455 Grimme-D2 -0.0094753047 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= 185 185 185 185 185 MxSgAt= 19 MxSgA2= 19. 0 forward 108.0963 0 1 AuxInfo=1/0/N:1;2;3;4;6;7;11;12;13;5;8;9;10;14;15;16;17;18;19/rA:19nC0C0C0C0H0C0C0H0H0H0C0C0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;/rC:.1328,.1558,0;.9329,1.2956,0;.5922,-1.0659,0;2.3113,1.0572,0;.5344,2.3154,0;1.9533,-1.3564,0;2.8158,-.2517,0;3.0034,1.9031,0;2.3581,-2.3729,0;3.8979,-.4099,0;-1.7704,.5589,0;-2.4108,-.7971,0;-3.5378,.118,0;-1.7202,1.1305,.9288;-1.7202,1.1306,-.9287;-2.1909,-1.37,.908;-2.1909,-1.3699,-.9081;-4.0437,.3783,.9316;-4.0438,.3784,-.9316; 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 108.0963 AuxInfo=1/0/N:1;2;3;4;6;7;11;12;13;5;8;9;10;14;15;16;17;18;19/rA:19nC0C0C0C0H0C0C0H0H0H0C0C0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;/rC:.1328,.1558,0;.9329,1.2957,0;.5922,-1.0659,0;2.3113,1.0572,0;.5344,2.3154,0;1.9533,-1.3564,0;2.8158,-.2518,0;3.0034,1.9031,0;2.3581,-2.373,0;3.8978,-.4099,0;-1.7704,.5589,0;-2.4108,-.7971,0;-3.5378,.118,0;-1.7202,1.1305,.9288;-1.7202,1.1306,-.9287;-2.1909,-1.37,.908;-2.1909,-1.3699,-.9081;-4.0437,.3783,.9317;-4.0437,.3784,-.9316; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 19 19 19 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 -0.0094792371 1 forward 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 108.0963 AuxInfo=1/0/N:1;2;3;4;6;7;11;12;13;5;8;9;10;14;15;16;17;18;19/rA:19nC0C0C0C0H0C0C0H0H0H0C0C0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;/rC:.1007,.1617,0;.8788,1.313,0;.5374,-1.0513,0;2.2589,1.0715,0;.4819,2.3328,0;1.9018,-1.3421,0;2.7641,-.2376,0;2.9495,1.9186,0;2.3083,-2.3584,0;3.8466,-.3944,0;-1.8556,.5801,0;-2.4604,-.7892,0;-3.5737,.139,0;-1.7552,1.1402,.9318;-1.7552,1.1402,-.9318;-2.2363,-1.3583,.9085;-2.2363,-1.3582,-.9086;-4.0887,.3909,.9298;-4.0887,.3909,-.9298; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 19 19 19 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 -0.0094844205 2 forward 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 108.0963 AuxInfo=1/0/N:1;2;3;4;6;7;11;12;13;5;8;9;10;14;15;16;17;18;19/rA:19nC0C0C0C0H0C0C0H0H0H0C0C0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;/rC:.121,.153,0;.8758,1.3165,0;.5338,-1.0512,0;2.2577,1.0712,0;.4803,2.3358,0;1.9016,-1.3423,0;2.7638,-.2378,0;2.9464,1.9198,0;2.3095,-2.3584,0;3.8465,-.3932,0;-1.8889,.5869,0;-2.4579,-.7956,0;-3.5591,.1461,0;-1.739,1.1334,.9337;-1.739,1.1334,-.9336;-2.2307,-1.3613,.9091;-2.2307,-1.3612,-.9092;-4.083,.3886,.9279;-4.083,.3887,-.9279; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 19 19 19 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 -0.0094851733 3 forward 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 108.0963 AuxInfo=1/0/N:1;2;3;4;6;7;11;12;13;5;8;9;10;14;15;16;17;18;19/rA:19nC0C0C0C0H0C0C0H0H0H0C0C0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;/rC:.1384,.15,0;.8747,1.3195,0;.5346,-1.0554,0;2.2564,1.0716,0;.475,2.3365,0;1.9019,-1.3439,0;2.7629,-.2379,0;2.9449,1.9203,0;2.3112,-2.359,0;3.8453,-.3929,0;-1.9244,.5935,0;-2.4535,-.8031,0;-3.5461,.156,0;-1.7245,1.1231,.9343;-1.7245,1.1232,-.9343;-2.2283,-1.3665,.9101;-2.2283,-1.3665,-.9102;-4.0796,.3831,.9261;-4.0796,.3832,-.9261; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 19 19 19 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 -0.0094824226 4 forward 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 108.0963 AuxInfo=1/0/N:1;2;3;4;6;7;11;12;13;5;8;9;10;14;15;16;17;18;19/rA:19nC0C0C0C0H0C0C0H0H0H0C0C0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;/rC:.1547,.1468,0;.8745,1.3224,0;.5369,-1.0589,0;2.2559,1.0721,0;.4696,2.3366,0;1.9033,-1.3465,0;2.762,-.2378,0;2.9454,1.9202,0;2.3141,-2.3606,0;3.8443,-.3925,0;-1.9608,.6,0;-2.449,-.8104,0;-3.5341,.1665,0;-1.7148,1.1119,.933;-1.7148,1.112,-.9329;-2.2278,-1.372,.9115;-2.2278,-1.372,-.9116;-4.0787,.3768,.9241;-4.0787,.3768,-.9241; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 19 19 19 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 -0.0094789178 5 forward 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 108.0963 AuxInfo=1/0/N:1;2;3;4;6;7;11;12;13;5;8;9;10;14;15;16;17;18;19/rA:19nC0C0C0C0H0C0C0H0H0H0C0C0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;/rC:.1714,.1435,0;.8747,1.3255,0;.5402,-1.0621,0;2.2561,1.0728,0;.4646,2.337,0;1.9058,-1.3499,0;2.7614,-.2378,0;2.9466,1.92,0;2.3185,-2.363,0;3.8437,-.3916,0;-1.9977,.6069,0;-2.4453,-.8173,0;-3.5244,.1767,0;-1.7076,1.1003,.9308;-1.7076,1.1003,-.9307;-2.2276,-1.3772,.9129;-2.2276,-1.3772,-.913;-4.079,.3701,.9219;-4.079,.3702,-.9218; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 19 19 19 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 -0.0094728010 6 forward 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 108.0963 AuxInfo=1/0/N:1;2;3;4;6;7;11;12;13;5;8;9;10;14;15;16;17;18;19/rA:19nC0C0C0C0H0C0C0H0H0H0C0C0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;/rC:.1896,.1401,0;.8757,1.3288,0;.5452,-1.0661,0;2.2572,1.0735,0;.4598,2.3374,0;1.9101,-1.3542,0;2.7614,-.238,0;2.9493,1.9194,0;2.3251,-2.3662,0;3.8439,-.39,0;-2.0346,.615,0;-2.4429,-.8233,0;-3.519,.1859,0;-1.7084,1.0904,.9276;-1.7084,1.0904,-.9276;-2.2284,-1.3812,.9144;-2.2284,-1.3812,-.9145;-4.0827,.3632,.9198;-4.0827,.3632,-.9198; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 19 19 19 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 -0.0094623920 7 forward 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 108.0963 AuxInfo=1/0/N:1;2;3;4;6;7;11;12;13;5;8;9;10;14;15;16;17;18;19/rA:19nC0C0C0C0H0C0C0H0H0H0C0C0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;/rC:.2096,.1363,0;.8783,1.3324,0;.5532,-1.0711,0;2.2599,1.0744,0;.4558,2.3377,0;1.9176,-1.3598,0;2.7632,-.2382,0;2.9544,1.9184,0;2.3358,-2.3704,0;3.8461,-.3872,0;-2.0692,.625,0;-2.4437,-.826,0;-3.5237,.1911,0;-1.7179,1.0864,.925;-1.7179,1.0864,-.9249;-2.2307,-1.3822,.9157;-2.2308,-1.3822,-.9157;-4.0933,.3554,.9183;-4.0933,.3555,-.9183; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 19 19 19 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 -0.0094431270 8 forward 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 108.0963 AuxInfo=1/0/N:1;2;3;4;6;7;11;12;13;5;8;9;10;14;15;16;17;18;19/rA:19nC0C0C0C0H0C0C0H0H0H0C0C0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;/rC:.2271,.1323,0;.8831,1.3342,0;.5639,-1.0763,0;2.2651,1.0749,0;.4551,2.3369,0;1.9285,-1.3651,0;2.7685,-.2386,0;2.9619,1.9171,0;2.3502,-2.3744,0;3.852,-.3836,0;-2.096,.6358,0;-2.4494,-.8231,0;-3.5398,.1901,0;-1.7403,1.0932,.923;-1.7403,1.0933,-.923;-2.2355,-1.3778,.9162;-2.2355,-1.3778,-.9163;-4.1134,.3455,.9178;-4.1134,.3456,-.9177; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 19 19 19 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 -0.0094237315 9 forward 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 108.0963 AuxInfo=1/0/N:1;2;3;4;6;7;11;12;13;5;8;9;10;14;15;16;17;18;19/rA:19nC0C0C0C0H0C0C0H0H0H0C0C0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;/rC:.2395,.1286,0;.8888,1.3335,0;.5762,-1.0806,0;2.2712,1.0748,0;.4561,2.3345,0;1.9406,-1.3692,0;2.7763,-.2388,0;2.9673,1.9175,0;2.365,-2.3773,0;3.8601,-.3801,0;-2.1225,.6458,0;-2.4571,-.8175,0;-3.5592,.1877,0;-1.7484,1.099,.9243;-1.7484,1.0991,-.9242;-2.2393,-1.3723,.9157;-2.2393,-1.3723,-.9158;-4.1331,.3338,.918;-4.1331,.3339,-.9179; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 19 19 19 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 -0.0093858716 10 forward 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 108.0963 AuxInfo=1/0/N:1;2;3;4;6;7;11;12;13;5;8;9;10;14;15;16;17;18;19/rA:19nC0C0C0C0H0C0C0H0H0H0C0C0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;/rC:.2477,.1236,0;.8944,1.3311,0;.5864,-1.0823,0;2.2778,1.0737,0;.4649,2.3318,0;1.952,-1.3712,0;2.7853,-.2392,0;2.9748,1.9162,0;2.3782,-2.3785,0;3.8702,-.378,0;-2.1407,.6537,0;-2.4654,-.813,0;-3.5722,.1842,0;-1.8089,1.1225,.9172;-1.8089,1.1226,-.9171;-2.2467,-1.362,.9173;-2.2467,-1.362,-.9173;-4.155,.3242,.9166;-4.155,.3242,-.9166; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 19 19 19 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 -0.0093705045 11 forward 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 108.0963 AuxInfo=1/0/N:1;2;3;4;6;7;11;12;13;5;8;9;10;14;15;16;17;18;19/rA:19nC0C0C0C0H0C0C0H0H0H0C0C0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;/rC:.2541,.1215,0;.9006,1.3283,0;.599,-1.0849,0;2.2843,1.0725,0;.4672,2.3289,0;1.9635,-1.3742,0;2.794,-.2394,0;2.9788,1.9167,0;2.3908,-2.3808,0;3.8785,-.3765,0;-2.1652,.6641,0;-2.4722,-.8064,0;-3.5933,.1792,0;-1.8024,1.1278,.9238;-1.8025,1.1279,-.9237;-2.2483,-1.3581,.9161;-2.2483,-1.358,-.9162;-4.1694,.315,.9174;-4.1694,.3151,-.9173; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 19 19 19 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 -0.0093384244 12 forward 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 108.0963 AuxInfo=1/0/N:1;2;3;4;6;7;11;12;13;5;8;9;10;14;15;16;17;18;19/rA:19nC0C0C0C0H0C0C0H0H0H0C0C0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;/rC:.2617,.1163,0;.9065,1.3255,0;.6128,-1.0861,0;2.2909,1.0713,0;.4704,2.3249,0;1.9766,-1.3772,0;2.8038,-.2397,0;2.9838,1.9169,0;2.4062,-2.3829,0;3.8888,-.3737,0;-2.1888,.6732,0;-2.4816,-.7996,0;-3.6106,.1779,0;-1.8265,1.135,.9215;-1.8265,1.1351,-.9215;-2.2538,-1.3508,.9154;-2.2538,-1.3507,-.9155;-4.1953,.2966,.9178;-4.1953,.2967,-.9178; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 19 19 19 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 -0.0093037921 13 forward 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 108.0963 AuxInfo=1/0/N:1;2;3;4;6;7;11;12;13;5;8;9;10;14;15;16;17;18;19/rA:19nC0C0C0C0H0C0C0H0H0H0C0C0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;/rC:.2677,.1128,0;.9128,1.3216,0;.6263,-1.0875,0;2.2981,1.0698,0;.4791,2.3215,0;1.9897,-1.3793,0;2.8145,-.2398,0;2.9893,1.9167,0;2.418,-2.3849,0;3.8996,-.3719,0;-2.212,.6825,0;-2.4911,-.7941,0;-3.6303,.1713,0;-1.8544,1.1494,.9206;-1.8544,1.1495,-.9206;-2.2613,-1.3422,.9161;-2.2613,-1.3422,-.9162;-4.2045,.3015,.9167;-4.2045,.3016,-.9166; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 19 19 19 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 -0.0092658600 14 forward 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 108.0963 AuxInfo=1/0/N:1;2;3;4;6;7;11;12;13;5;8;9;10;14;15;16;17;18;19/rA:19nC0C0C0C0H0C0C0H0H0H0C0C0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;/rC:.2725,.1089,0;.9191,1.318,0;.6406,-1.0891,0;2.3048,1.0685,0;.483,2.3174,0;2.003,-1.3821,0;2.8244,-.2399,0;2.9948,1.9165,0;2.4356,-2.3864,0;3.9102,-.3685,0;-2.2339,.6909,0;-2.501,-.7875,0;-3.6467,.1716,0;-1.8758,1.157,.9206;-1.8758,1.157,-.9205;-2.2677,-1.3355,.9159;-2.2677,-1.3355,-.916;-4.2378,.2766,.9181;-4.2378,.2766,-.9181; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 19 19 19 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 -0.0092309102 15 forward 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 108.0963 AuxInfo=1/0/N:1;2;3;4;6;7;11;12;13;5;8;9;10;14;15;16;17;18;19/rA:19nC0C0C0C0H0C0C0H0H0H0C0C0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;/rC:.2798,.1038,0;.9252,1.3147,0;.6541,-1.0891,0;2.3116,1.0669,0;.4889,2.3138,0;2.016,-1.3841,0;2.8348,-.2402,0;2.9994,1.9167,0;2.4473,-2.3883,0;3.9206,-.3668,0;-2.257,.6997,0;-2.5109,-.7814,0;-3.6669,.166,0;-1.8982,1.1677,.9201;-1.8982,1.1678,-.9201;-2.2749,-1.3283,.9156;-2.2749,-1.3282,-.9157;-4.2478,.278,.9168;-4.2478,.278,-.9168; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 19 19 19 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 -0.0091851504 16 forward 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 108.0963 AuxInfo=1/0/N:1;2;3;4;6;7;11;12;13;5;8;9;10;14;15;16;17;18;19/rA:19nC0C0C0C0H0C0C0H0H0H0C0C0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;/rC:.2838,.1013,0;.9317,1.3102,0;.6688,-1.0922,0;2.3189,1.0657,0;.4952,2.3093,0;2.0301,-1.3865,0;2.8458,-.2397,0;3.0049,1.917,0;2.4638,-2.3898,0;3.9322,-.3632,0;-2.2804,.7075,0;-2.5221,-.7759,0;-3.6835,.1652,0;-1.9247,1.1779,.9197;-1.9247,1.1779,-.9197;-2.2832,-1.321,.916;-2.2832,-1.321,-.9161;-4.2708,.2661,.9177;-4.2708,.2662,-.9176; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 19 19 19 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 -0.0091467998 17 forward 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 108.0963 AuxInfo=1/0/N:1;2;3;4;6;7;11;12;13;5;8;9;10;14;15;16;17;18;19/rA:19nC0C0C0C0H0C0C0H0H0H0C0C0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;/rC:.2925,.094,0;.9378,1.3072,0;.6824,-1.0914,0;2.3255,1.0645,0;.4998,2.3056,0;2.0432,-1.3883,0;2.8559,-.2399,0;3.0094,1.9173,0;2.4768,-2.3913,0;3.9424,-.361,0;-2.3016,.716,0;-2.5329,-.7688,0;-3.7044,.161,0;-1.9451,1.187,.9195;-1.9452,1.1871,-.9195;-2.2911,-1.3136,.9154;-2.2911,-1.3136,-.9155;-4.2897,.2594,.9172;-4.2897,.2594,-.9171; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 19 19 19 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 -0.0090931663 18 forward 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 108.0963 AuxInfo=1/0/N:1;2;3;4;6;7;11;12;13;5;8;9;10;14;15;16;17;18;19/rA:19nC0C0C0C0H0C0C0H0H0H0C0C0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;/rC:.2953,.0935,0;.9444,1.3021,0;.6969,-1.0961,0;2.333,1.0633,0;.5064,2.3007,0;2.0574,-1.3904,0;2.8673,-.239,0;3.0152,1.9177,0;2.4947,-2.3921,0;3.9544,-.3569,0;-2.3258,.7228,0;-2.5446,-.7645,0;-3.7196,.1608,0;-1.9742,1.1974,.9193;-1.9742,1.1975,-.9193;-2.3009,-1.3069,.9161;-2.3009,-1.3069,-.9162;-4.3079,.253,.917;-4.3079,.2531,-.9169; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 19 19 19 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 -0.0090533268 19 forward 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 108.0963 AuxInfo=1/0/N:1;2;3;4;6;7;11;12;13;5;8;9;10;14;15;16;17;18;19/rA:19nC0C0C0C0H0C0C0H0H0H0C0C0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;/rC:.3059,.0841,0;.9503,1.2997,0;.7093,-1.0943,0;2.3391,1.0623,0;.511,2.2973,0;2.0695,-1.392,0;2.8764,-.2392,0;3.0197,1.918,0;2.5074,-2.393,0;3.9637,-.3546,0;-2.345,.7312,0;-2.555,-.7571,0;-3.7405,.1564,0;-1.9949,1.2072,.9191;-1.995,1.2073,-.9191;-2.309,-1.2995,.9157;-2.309,-1.2994,-.9158;-4.3287,.2442,.917;-4.3287,.2442,-.9169; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 19 19 19 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 -0.0089966520 20 forward 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 108.0963 AuxInfo=1/0/N:1;2;3;4;6;7;11;12;13;5;8;9;10;14;15;16;17;18;19/rA:19nC0C0C0C0H0C0C0H0H0H0C0C0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;/rC:.308,.0852,0;.9569,1.2947,0;.7237,-1.1002,0;2.3466,1.0613,0;.5164,2.2925,0;2.0834,-1.3941,0;2.8876,-.2384,0;3.0253,1.9185,0;2.5239,-2.3942,0;3.9753,-.3513,0;-2.369,.7377,0;-2.5662,-.7526,0;-3.7553,.1562,0;-2.0221,1.217,.9192;-2.0221,1.2171,-.9191;-2.3175,-1.2926,.9161;-2.3175,-1.2926,-.9162;-4.3468,.2367,.9163;-4.3468,.2368,-.9162; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 19 19 19 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 -0.0089520468 21 forward 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 108.0963 AuxInfo=1/0/N:1;2;3;4;6;7;11;12;13;5;8;9;10;14;15;16;17;18;19/rA:19nC0C0C0C0H0C0C0H0H0H0C0C0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;/rC:.3183,.0753,0;.9627,1.2919,0;.7357,-1.0981,0;2.3528,1.0603,0;.5216,2.2886,0;2.0957,-1.3952,0;2.8971,-.2383,0;3.0296,1.9191,0;2.5376,-2.3944,0;3.9852,-.3481,0;-2.3892,.7452,0;-2.5771,-.7458,0;-3.7749,.1528,0;-2.0445,1.2259,.9189;-2.0446,1.2259,-.9188;-2.3262,-1.2856,.9159;-2.3262,-1.2855,-.916;-4.3642,.2313,.9167;-4.3642,.2313,-.9167; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 19 19 19 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 -0.0088954023 22 forward 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 108.0963 AuxInfo=1/0/N:1;2;3;4;6;7;11;12;13;5;8;9;10;14;15;16;17;18;19/rA:19nC0C0C0C0H0C0C0H0H0H0C0C0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;/rC:.3217,.075,0;.9692,1.2873,0;.7506,-1.1039,0;2.36,1.0595,0;.5257,2.2838,0;2.1097,-1.3973,0;2.9078,-.2374,0;3.0345,1.92,0;2.5526,-2.3959,0;3.9958,-.345,0;-2.4111,.7524,0;-2.589,-.7403,0;-3.792,.1515,0;-2.0679,1.2346,.9191;-2.0679,1.2347,-.919;-2.3347,-1.2785,.9158;-2.3347,-1.2785,-.9159;-4.3838,.2238,.9167;-4.3838,.2239,-.9166; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 19 19 19 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 -0.0088434470 23 forward 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 108.0963 AuxInfo=1/0/N:1;2;3;4;6;7;11;12;13;5;8;9;10;14;15;16;17;18;19/rA:19nC0C0C0C0H0C0C0H0H0H0C0C0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;/rC:.3312,.066,0;.9747,1.2834,0;.7632,-1.103,0;2.3662,1.0588,0;.5304,2.2789,0;2.123,-1.3982,0;2.9182,-.2366,0;3.0381,1.9214,0;2.5674,-2.396,0;4.0068,-.341,0;-2.4339,.7585,0;-2.6013,-.7349,0;-3.8093,.1511,0;-2.0893,1.2413,.9182;-2.0893,1.2413,-.9181;-2.3453,-1.2722,.9159;-2.3453,-1.2721,-.916;-4.4001,.2208,.9168;-4.4001,.2209,-.9167; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 19 19 19 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 -0.0087858937 24 forward 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 108.0963 AuxInfo=1/0/N:1;2;3;4;6;7;11;12;13;5;8;9;10;14;15;16;17;18;19/rA:19nC0C0C0C0H0C0C0H0H0H0C0C0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;/rC:.3352,.0638,0;.9812,1.279,0;.7783,-1.1084,0;2.3732,1.0583,0;.5339,2.2739,0;2.1373,-1.4,0;2.9286,-.2354,0;3.0431,1.9223,0;2.5845,-2.3966,0;4.0172,-.3368,0;-2.4516,.766,0;-2.6146,-.7282,0;-3.8296,.1483,0;-2.1124,1.2501,.9192;-2.1125,1.2502,-.9191;-2.3557,-1.265,.9156;-2.3557,-1.2649,-.9156;-4.4203,.2155,.917;-4.4204,.2155,-.917; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 19 19 19 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 -0.0087269038 25 forward 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 108.0963 AuxInfo=1/0/N:1;2;3;4;6;7;11;12;13;5;8;9;10;14;15;16;17;18;19/rA:19nC0C0C0C0H0C0C0H0H0H0C0C0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;/rC:.3444,.0556,0;.986,1.2744,0;.7915,-1.1085,0;2.3789,1.0577,0;.5384,2.2684,0;2.1511,-1.4005,0;2.9394,-.234,0;3.0455,1.9244,0;2.599,-2.3964,0;4.0285,-.3323,0;-2.477,.7701,0;-2.6278,-.7251,0;-3.8429,.1521,0;-2.1326,1.2552,.9173;-2.1323,1.2551,-.9174;-2.3688,-1.2602,.916;-2.3688,-1.2601,-.9162;-4.4362,.2141,.9167;-4.436,.2146,-.9166; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 19 19 19 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 -0.0094723642 1 reverse 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 108.0963 AuxInfo=1/0/N:1;2;3;4;6;7;11;12;13;5;8;9;10;14;15;16;17;18;19/rA:19nC0C0C0C0H0C0C0H0H0H0C0C0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;/rC:.0622,.1787,0;.8841,1.3071,0;.5442,-1.0517,0;2.2608,1.0718,0;.4841,2.3268,0;1.9021,-1.342,0;2.7646,-.2371,0;2.9545,1.9163,0;2.3052,-2.3587,0;3.8463,-.3967,0;-1.7879,.5664,0;-2.4638,-.7762,0;-3.6047,.1258,0;-1.788,1.1497,.9257;-1.788,1.1497,-.9257;-2.2483,-1.3529,.9075;-2.2483,-1.3528,-.9076;-4.1015,.3946,.9335;-4.1015,.3946,-.9335; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 19 19 19 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 -0.0094707098 2 reverse 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 108.0963 AuxInfo=1/0/N:1;2;3;4;6;7;11;12;13;5;8;9;10;14;15;16;17;18;19/rA:19nC0C0C0C0H0C0C0H0H0H0C0C0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;/rC:.044,.1868,0;.8862,1.3045,0;.5468,-1.0518,0;2.2616,1.0718,0;.4852,2.3239,0;1.9022,-1.3417,0;2.7649,-.2369,0;2.9562,1.9155,0;2.3033,-2.3588,0;3.8462,-.3978,0;-1.7535,.5595,0;-2.465,-.7693,0;-3.6209,.1192,0;-1.8029,1.1523,.9213;-1.8029,1.1524,-.9212;-2.2547,-1.3503,.9069;-2.2547,-1.3503,-.907;-4.1083,.3964,.9352;-4.1083,.3965,-.9351; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 19 19 19 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 -0.0094705087 3 reverse 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 108.0963 AuxInfo=1/0/N:1;2;3;4;6;7;11;12;13;5;8;9;10;14;15;16;17;18;19/rA:19nC0C0C0C0H0C0C0H0H0H0C0C0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;/rC:.0267,.1944,0;.8875,1.3022,0;.5484,-1.0516,0;2.2622,1.0716,0;.4868,2.3214,0;1.9021,-1.3411,0;2.7652,-.2368,0;2.9571,1.9148,0;2.301,-2.3589,0;3.8463,-.3987,0;-1.7186,.5525,0;-2.4656,-.7618,0;-3.6374,.1122,0;-1.8144,1.1523,.915;-1.8144,1.1524,-.9149;-2.2618,-1.3479,.9061;-2.2618,-1.3478,-.9061;-4.1153,.3986,.9367;-4.1153,.3987,-.9367; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 19 19 19 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 -0.0094723649 4 reverse 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 108.0963 AuxInfo=1/0/N:1;2;3;4;6;7;11;12;13;5;8;9;10;14;15;16;17;18;19/rA:19nC0C0C0C0H0C0C0H0H0H0C0C0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;/rC:.0103,.2014,0;.8882,1.3,0;.5491,-1.0508,0;2.2627,1.0711,0;.4888,2.3195,0;1.9019,-1.3402,0;2.7656,-.2366,0;2.9574,1.9144,0;2.2981,-2.359,0;3.8465,-.3995,0;-1.6835,.5453,0;-2.466,-.7534,0;-3.6541,.1046,0;-1.8212,1.1505,.9077;-1.8212,1.1506,-.9077;-2.2695,-1.3454,.9048;-2.2695,-1.3453,-.9048;-4.1226,.4015,.9381;-4.1226,.4015,-.9381; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 19 19 19 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 -0.0094767712 5 reverse 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 108.0963 AuxInfo=1/0/N:1;2;3;4;6;7;11;12;13;5;8;9;10;14;15;16;17;18;19/rA:19nC0C0C0C0H0C0C0H0H0H0C0C0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;/rC:-.005,.2077,0;.8883,1.2977,0;.5489,-1.0492,0;2.2631,1.0704,0;.4914,2.3181,0;1.9013,-1.339,0;2.7662,-.2364,0;2.957,1.9142,0;2.2947,-2.3588,0;3.8469,-.4002,0;-1.6483,.5379,0;-2.4662,-.7442,0;-3.6712,.0961,0;-1.8224,1.1472,.9001;-1.8224,1.1473,-.9;-2.2778,-1.3426,.9031;-2.2778,-1.3425,-.9031;-4.13,.4051,.9392;-4.13,.4052,-.9392; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 19 19 19 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 -0.0094840738 6 reverse 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 108.0963 AuxInfo=1/0/N:1;2;3;4;6;7;11;12;13;5;8;9;10;14;15;16;17;18;19/rA:19nC0C0C0C0H0C0C0H0H0H0C0C0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;/rC:-.0184,.2131,0;.8878,1.2955,0;.5479,-1.0468,0;2.2631,1.0694,0;.4944,2.3172,0;1.9001,-1.3373,0;2.7669,-.2363,0;2.9558,1.9141,0;2.2905,-2.3584,0;3.8474,-.401,0;-1.6134,.5302,0;-2.4662,-.7338,0;-3.6887,.0864,0;-1.8169,1.1429,.8926;-1.8169,1.143,-.8925;-2.2868,-1.3391,.901;-2.2868,-1.3391,-.9011;-4.1376,.4095,.9398;-4.1376,.4096,-.9398; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 19 19 19 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 -0.0094942241 7 reverse 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 108.0963 AuxInfo=1/0/N:1;2;3;4;6;7;11;12;13;5;8;9;10;14;15;16;17;18;19/rA:19nC0C0C0C0H0C0C0H0H0H0C0C0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;/rC:-.0288,.2175,0;.8868,1.2932,0;.5461,-1.0436,0;2.2628,1.0682,0;.4976,2.3166,0;1.8984,-1.335,0;2.7677,-.2363,0;2.9538,1.9142,0;2.2851,-2.3575,0;3.848,-.4018,0;-1.5795,.5224,0;-2.466,-.722,0;-3.7073,.0753,0;-1.8042,1.1382,.8857;-1.8042,1.1382,-.8857;-2.2962,-1.3345,.8987;-2.2962,-1.3345,-.8987;-4.1458,.4146,.9398;-4.1458,.4147,-.9398; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 19 19 19 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 -0.0095062899 8 reverse 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 108.0963 AuxInfo=1/0/N:1;2;3;4;6;7;11;12;13;5;8;9;10;14;15;16;17;18;19/rA:19nC0C0C0C0H0C0C0H0H0H0C0C0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;/rC:-.0342,.2203,0;.8858,1.2911,0;.5439,-1.0399,0;2.262,1.0668,0;.5006,2.316,0;1.8958,-1.3321,0;2.7685,-.2364,0;2.951,1.9143,0;2.2783,-2.3562,0;3.8487,-.403,0;-1.5477,.515,0;-2.4658,-.7083,0;-3.7279,.062,0;-1.7836,1.1341,.8802;-1.7836,1.1341,-.8801;-2.3059,-1.3279,.8961;-2.3059,-1.3279,-.8962;-4.1553,.4199,.939;-4.1553,.4199,-.939; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 19 19 19 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 -0.0095175101 9 reverse 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 108.0963 AuxInfo=1/0/N:1;2;3;4;6;7;11;12;13;5;8;9;10;14;15;16;17;18;19/rA:19nC0C0C0C0H0C0C0H0H0H0C0C0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;/rC:-.0327,.221,0;.8858,1.2897,0;.542,-1.0368,0;2.2611,1.0654,0;.5027,2.3152,0;1.8927,-1.3289,0;2.7692,-.2367,0;2.948,1.9145,0;2.2705,-2.3546,0;3.8491,-.4047,0;-1.5206,.5094,0;-2.466,-.6923,0;-3.7512,.0459,0;-1.757,1.1326,.8766;-1.757,1.1326,-.8766;-2.3144,-1.3181,.8936;-2.3144,-1.3181,-.8936;-4.1674,.4235,.9375;-4.1674,.4236,-.9374; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 19 19 19 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 -0.0095232412 10 reverse 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 108.0963 AuxInfo=1/0/N:1;2;3;4;6;7;11;12;13;5;8;9;10;14;15;16;17;18;19/rA:19nC0C0C0C0H0C0C0H0H0H0C0C0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;/rC:-.0255,.2196,0;.888,1.2893,0;.5416,-1.0358,0;2.2613,1.0644,0;.5035,2.314,0;1.8904,-1.3267,0;2.7696,-.2374,0;2.9471,1.9143,0;2.2647,-2.3535,0;3.8491,-.4072,0;-1.5008,.5086,0;-2.4675,-.6744,0;-3.7773,.0267,0;-1.7307,1.1368,.8754;-1.7307,1.1368,-.8753;-2.3187,-1.3046,.8912;-2.3187,-1.3045,-.8912;-4.1839,.4208,.9354;-4.1839,.4208,-.9353; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 19 19 19 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 -0.0095188594 11 reverse 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 108.0963 AuxInfo=1/0/N:1;2;3;4;6;7;11;12;13;5;8;9;10;14;15;16;17;18;19/rA:19nC0C0C0C0H0C0C0H0H0H0C0C0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;/rC:-.0189,.2179,0;.8928,1.2891,0;.5432,-1.0373,0;2.2644,1.064,0;.5055,2.3127,0;1.8907,-1.3268,0;2.7704,-.2387,0;2.9511,1.9131,0;2.2644,-2.3537,0;3.8495,-.4103,0;-1.4891,.5151,0;-2.4705,-.6561,0;-3.8038,.0055,0;-1.709,1.1474,.8758;-1.709,1.1475,-.8757;-2.317,-1.2884,.8892;-2.317,-1.2883,-.8893;-4.2074,.4056,.9333;-4.2074,.4057,-.9332; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 19 19 19 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 -0.0094995458 12 reverse 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 108.0963 AuxInfo=1/0/N:1;2;3;4;6;7;11;12;13;5;8;9;10;14;15;16;17;18;19/rA:19nC0C0C0C0H0C0C0H0H0H0C0C0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;/rC:-.0138,.2176,0;.899,1.2885,0;.5447,-1.0392,0;2.2702,1.0629,0;.5117,2.3121,0;1.8928,-1.3283,0;2.7733,-.2408,0;2.9582,1.9109,0;2.2669,-2.3552,0;3.8521,-.4144,0;-1.4842,.5273,0;-2.474,-.639,0;-3.8273,-.0162,0;-1.6992,1.1632,.8763;-1.6992,1.1632,-.8762;-2.3133,-1.2719,.8882;-2.3133,-1.2719,-.8882;-4.2394,.3778,.932;-4.2394,.3778,-.9319; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 19 19 19 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 -0.0094736034 13 reverse 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 108.0963 AuxInfo=1/0/N:1;2;3;4;6;7;11;12;13;5;8;9;10;14;15;16;17;18;19/rA:19nC0C0C0C0H0C0C0H0H0H0C0C0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;/rC:-.0149,.2208,0;.9061,1.2871,0;.5461,-1.0378,0;2.2768,1.0603,0;.5213,2.312,0;1.8937,-1.3299,0;2.7769,-.2444,0;2.9664,1.907,0;2.2665,-2.3573,0;3.8552,-.4209,0;-1.4824,.5411,0;-2.4773,-.6243,0;-3.8442,-.0363,0;-1.6775,1.1765,.8783;-1.6775,1.1765,-.8783;-2.3054,-1.2556,.8875;-2.3054,-1.2556,-.8876;-4.2788,.3326,.9316;-4.2788,.3326,-.9316; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 19 19 19 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 -0.0094370575 14 reverse 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 108.0963 AuxInfo=1/0/N:1;2;3;4;6;7;11;12;13;5;8;9;10;14;15;16;17;18;19/rA:19nC0C0C0C0H0C0C0H0H0H0C0C0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;/rC:-.0053,.2233,0;.9113,1.2889,0;.5435,-1.0387,0;2.2828,1.0567,0;.5318,2.3146,0;1.8933,-1.3311,0;2.7806,-.2488,0;2.9746,1.9017,0;2.2633,-2.3599,0;3.8585,-.4283,0;-1.4814,.5542,0;-2.4751,-.6112,0;-3.8594,-.0537,0;-1.7132,1.1979,.875;-1.7132,1.198,-.8749;-2.3002,-1.2439,.8866;-2.3002,-1.2439,-.8867;-4.3148,.2876,.9347;-4.3148,.2877,-.9346; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 19 19 19 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 -0.0094101452 15 reverse 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 108.0963 AuxInfo=1/0/N:1;2;3;4;6;7;11;12;13;5;8;9;10;14;15;16;17;18;19/rA:19nC0C0C0C0H0C0C0H0H0H0C0C0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;/rC:-.0152,.2308,0;.9196,1.2875,0;.5453,-1.0316,0;2.2892,1.0537,0;.5449,2.3166,0;1.8914,-1.3328,0;2.7824,-.2534,0;2.9843,1.8959,0;2.2562,-2.3631,0;3.8596,-.4381,0;-1.4845,.5643,0;-2.4776,-.6045,0;-3.8631,-.0655,0;-1.6746,1.1991,.8771;-1.6746,1.1992,-.8771;-2.2924,-1.2332,.8869;-2.2924,-1.2331,-.887;-4.3523,.2296,.9342;-4.3524,.2297,-.9342; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 19 19 19 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 -0.0093986420 16 reverse 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 108.0963 AuxInfo=1/0/N:1;2;3;4;6;7;11;12;13;5;8;9;10;14;15;16;17;18;19/rA:19nC0C0C0C0H0C0C0H0H0H0C0C0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;/rC:-.0081,.2369,0;.9238,1.292,0;.5369,-1.0294,0;2.2937,1.0496,0;.5529,2.3217,0;1.884,-1.3335,0;2.7816,-.2597,0;2.9908,1.8902,0;2.2446,-2.3655,0;3.858,-.4478,0;-1.4777,.5766,0;-2.471,-.5931,0;-3.8739,-.0863,0;-1.6824,1.215,.8785;-1.6824,1.215,-.8784;-2.2781,-1.2239,.8849;-2.2781,-1.2238,-.885;-4.3712,.184,.9368;-4.3712,.184,-.9368; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 19 19 19 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 -0.0093733754 17 reverse 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 108.0963 AuxInfo=1/0/N:1;2;3;4;6;7;11;12;13;5;8;9;10;14;15;16;17;18;19/rA:19nC0C0C0C0H0C0C0H0H0H0C0C0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;/rC:-.0106,.2495,0;.9355,1.2951,0;.5359,-1.0175,0;2.3032,1.0437,0;.5741,2.3285,0;1.878,-1.3363,0;2.783,-.2684,0;3.0056,1.8798,0;2.2278,-2.372,0;3.8581,-.4645,0;-1.4865,.5895,0;-2.4672,-.5887,0;-3.88,-.107,0;-1.6912,1.2249,.8767;-1.6912,1.225,-.8766;-2.2722,-1.2175,.8853;-2.2722,-1.2175,-.8853;-4.3897,.1411,.9359;-4.3897,.1411,-.9359; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 19 19 19 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 -0.0093800546 18 reverse 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 108.0963 AuxInfo=1/0/N:1;2;3;4;6;7;11;12;13;5;8;9;10;14;15;16;17;18;19/rA:19nC0C0C0C0H0C0C0H0H0H0C0C0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;/rC:-.0116,.2579,0;.9371,1.2998,0;.5222,-1.015,0;2.3051,1.0397,0;.5836,2.336,0;1.8657,-1.3361,0;2.778,-.2751,0;3.0139,1.8708,0;2.2113,-2.3732,0;3.8518,-.4781,0;-1.4764,.6036,0;-2.4593,-.5841,0;-3.8746,-.127,0;-1.6861,1.2418,.8785;-1.6861,1.2419,-.8784;-2.2416,-1.207,.8844;-2.2416,-1.207,-.8845;-4.3924,.0993,.9356;-4.3924,.0993,-.9356; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 19 19 19 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 -0.0093686726 19 reverse 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 108.0963 AuxInfo=1/0/N:1;2;3;4;6;7;11;12;13;5;8;9;10;14;15;16;17;18;19/rA:19nC0C0C0C0H0C0C0H0H0H0C0C0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;/rC:-.0072,.2696,0;.9466,1.3048,0;.5189,-1.0047,0;2.3118,1.0347,0;.598,2.3421,0;1.8568,-1.34,0;2.775,-.2834,0;3.0253,1.8614,0;2.1919,-2.3804,0;3.8472,-.4936,0;-1.4883,.6151,0;-2.4484,-.5789,0;-3.8785,-.1472,0;-1.6896,1.2473,.8786;-1.6896,1.2474,-.8785;-2.2341,-1.2038,.8844;-2.2341,-1.2038,-.8845;-4.4011,.0657,.9366;-4.4011,.0657,-.9366; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 19 19 19 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 -0.0093579223 20 reverse 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 108.0963 AuxInfo=1/0/N:1;2;3;4;6;7;11;12;13;5;8;9;10;14;15;16;17;18;19/rA:19nC0C0C0C0H0C0C0H0H0H0C0C0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;/rC:-.0161,.282,0;.9518,1.3091,0;.5098,-.9958,0;2.3162,1.0294,0;.6168,2.352,0;1.8458,-1.3403,0;2.7719,-.2913,0;3.0383,1.8491,0;2.1715,-2.3842,0;3.8426,-.511,0;-1.479,.6252,0;-2.4447,-.5779,0;-3.87,-.1648,0;-1.7,1.2618,.8781;-1.7,1.2618,-.8781;-2.2171,-1.1977,.8842;-2.2171,-1.1977,-.8843;-4.4042,.0235,.935;-4.4042,.0235,-.935; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 19 19 19 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 -0.0093624575 21 reverse 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 108.0963 AuxInfo=1/0/N:1;2;3;4;6;7;11;12;13;5;8;9;10;14;15;16;17;18;19/rA:19nC0C0C0C0H0C0C0H0H0H0C0C0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;/rC:-.0072,.2903,0;.957,1.3148,0;.5005,-.9916,0;2.3195,1.0255,0;.6252,2.3575,0;1.8346,-1.3424,0;2.7665,-.2983,0;3.0448,1.8418,0;2.1562,-2.3865,0;3.8358,-.5224,0;-1.4881,.6377,0;-2.4305,-.5732,0;-3.8705,-.1829,0;-1.6961,1.2677,.8791;-1.6961,1.2677,-.8791;-2.1943,-1.1917,.8836;-2.1944,-1.1917,-.8837;-4.4042,-.0054,.937;-4.4042,-.0054,-.937; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 19 19 19 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 -0.0093653618 22 reverse 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 108.0963 AuxInfo=1/0/N:1;2;3;4;6;7;11;12;13;5;8;9;10;14;15;16;17;18;19/rA:19nC0C0C0C0H0C0C0H0H0H0C0C0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;/rC:-.0172,.303,0;.9615,1.3187,0;.4925,-.9809,0;2.3219,1.0204,0;.6342,2.3635,0;1.8219,-1.345,0;2.7602,-.3064,0;3.0523,1.8323,0;2.1366,-2.3922,0;3.8283,-.5367,0;-1.4823,.6465,0;-2.4187,-.5727,0;-3.8609,-.2001,0;-1.702,1.2778,.8796;-1.702,1.2779,-.8795;-2.1739,-1.1881,.8834;-2.1739,-1.188,-.8834;-4.3962,-.0301,.9363;-4.3963,-.03,-.9363; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 19 19 19 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 -0.0093447386 23 reverse 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 108.0963 AuxInfo=1/0/N:1;2;3;4;6;7;11;12;13;5;8;9;10;14;15;16;17;18;19/rA:19nC0C0C0C0H0C0C0H0H0H0C0C0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;/rC:-.0051,.313,0;.9688,1.3263,0;.4824,-.9753,0;2.328,1.0164,0;.6551,2.3751,0;1.811,-1.3444,0;2.7571,-.3135,0;3.0666,1.8211,0;2.1135,-2.3949,0;3.8231,-.5546,0;-1.4856,.6571,0;-2.4193,-.5707,0;-3.8567,-.2191,0;-1.7013,1.2878,.8789;-1.7013,1.2878,-.8789;-2.1732,-1.1826,.8842;-2.1732,-1.1826,-.8843;-4.4105,-.0726,.9343;-4.4105,-.0726,-.9343; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 19 19 19 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 -0.0093509519 24 reverse 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 108.0963 AuxInfo=1/0/N:1;2;3;4;6;7;11;12;13;5;8;9;10;14;15;16;17;18;19/rA:19nC0C0C0C0H0C0C0H0H0H0C0C0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;/rC:-.0163,.3231,0;.9743,1.3275,0;.4796,-.9664,0;2.3311,1.0111,0;.664,2.3776,0;1.8032,-1.3479,0;2.7536,-.3206,0;3.0729,1.8127,0;2.1046,-2.3979,0;3.8186,-.5639,0;-1.487,.6672,0;-2.4024,-.5654,0;-3.8603,-.2366,0;-1.7107,1.2936,.8798;-1.7107,1.2936,-.8797;-2.1487,-1.1795,.8826;-2.1487,-1.1794,-.8827;-4.3976,-.0857,.9366;-4.3976,-.0857,-.9366; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 19 19 19 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 -0.0093638885 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= 184 184 184 184 184 MxSgAt= 19 MxSgA2= 19. 25 reverse 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 108.0963 AuxInfo=1/0/N:1;2;3;4;6;7;11;12;13;5;8;9;10;14;15;16;17;18;19/rA:19nC0C0C0C0H0C0C0H0H0H0C0C0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;/rC:-.0123,.3316,0;.9738,1.3338,0;.4657,-.9624,0;2.3297,1.0083,0;.668,2.3843,0;1.789,-1.348,0;2.7451,-.326,0;3.0766,1.8052,0;2.0838,-2.4015,0;3.8091,-.576,0;-1.4878,.6728,0;-2.3942,-.5727,0;-3.8386,-.2441,0;-1.7152,1.2991,.8801;-1.7151,1.2992,-.88;-2.1183,-1.1758,.8829;-2.1183,-1.1757,-.8831;-4.3806,-.0936,.9379;-4.3806,-.0936,-.9378; 1 open 1 0 1 -348.288911305708 -348.328219995362 -0.039308689654 -348.377859287243 -0.049639291881 -348.386788830865 -0.008929543623 -348.388240815184 -0.001451984318 -348.389267664784 -0.001026849600 -348.389613314043 -0.000345649259 -348.389783093174 -0.000169779131 -348.389933525834 -0.000150432660 -348.389993064270 -0.000059538436 -348.390022637241 -0.000029572971 -348.390030546455 -0.000007909213 -348.390034359891 -0.000003813436 -348.390036121792 -0.000001761901 -348.390088064002 -0.000051942210 -348.390088245751 -0.000000181748 -348.390088273667 -0.000000027917 -348.390088289676 -0.000000016009 -348.390088305284 -0.000000015608 -348.390088319265 -0.000000013980 -348.390088326921 -0.000000007656 -348.390088329246 -0.000000002325 -348.390088330502 -0.000000001256 -348.390088331294 -0.000000000792 -348.390088331815 -0.000000000521 -348.390088332027 -0.000000000213 -348.390088332095 -0.000000000067 -348.390088332106 -0.000000000011 -348.390088332108 -0.000000000002 -348.390088332 29 0.4060 3.443288639023e+02 -1.579802386085e+03 4.997533117011e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221152685 LenY= 3221118019 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. 0.4060 Using compressed storage, NAtomX= 19. Will process 20 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: UHF open shell wavefunction. IDoAtm=1111111111111111111 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. 5684 words used for storage of precomputed grid. Keep R1 and R2 ints in memory in canonical form, NReq=500176497. 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= 15576 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 60 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 54 vectors produced by pass 0 Test12= 1.54D-14 1.67D-09 XBig12= 2.50D-01 1.64D-01. AX will form 54 AO Fock derivatives at one time. 54 vectors produced by pass 1 Test12= 1.54D-14 1.67D-09 XBig12= 5.63D-02 6.65D-02. 54 vectors produced by pass 2 Test12= 1.54D-14 1.67D-09 XBig12= 1.72D-03 7.67D-03. 54 vectors produced by pass 3 Test12= 1.54D-14 1.67D-09 XBig12= 3.11D-05 1.63D-03. 54 vectors produced by pass 4 Test12= 1.54D-14 1.67D-09 XBig12= 5.91D-07 1.99D-04. 54 vectors produced by pass 5 Test12= 1.54D-14 1.67D-09 XBig12= 6.36D-09 1.56D-05. 54 vectors produced by pass 6 Test12= 1.54D-14 1.67D-09 XBig12= 5.73D-11 7.07D-07. 36 vectors produced by pass 7 Test12= 1.54D-14 1.67D-09 XBig12= 3.84D-13 6.97D-08. 9 vectors produced by pass 8 Test12= 1.54D-14 1.67D-09 XBig12= 2.24D-15 5.18D-09. InvSVY: IOpt=1 It= 1 EMax= 4.44D-16 Solved reduced A of dimension 423 with 60 vectors. End of Minotr F.D. properties file 721 does not exist. 0.000 0.000 0.000 0.000 0.000 0.000 178.752 -20.947 129.924 -0.000 -0.000 65.011 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 C C C C H C C H H H C C C H H H H H H 13 13 13 13 1 13 13 1 1 1 13 13 13 1 1 1 1 1 1 0.17423 -0.05545 -0.34428 0.02548 0.00293 -0.01027 -0.02922 -0.00051 -0.00238 -0.00177 0.08880 0.00754 0.11445 0.00643 0.00643 0.00072 0.00072 -0.00444 -0.00444 97.93344 -31.16926 -193.51790 14.32489 6.54634 -5.77389 -16.42201 -1.13477 -5.32921 -3.96304 49.91400 4.23553 64.32942 14.36243 14.36211 1.61049 1.61043 -9.91240 -9.91229 34.94509 -11.12197 -69.05200 5.11148 2.33590 -2.06027 -5.85978 -0.40491 -1.90159 -1.41411 17.81055 1.51134 22.95434 5.12487 5.12476 0.57466 0.57464 -3.53699 -3.53695 32.66708 -10.39695 -64.55062 4.77827 2.18362 -1.92596 -5.47779 -0.37852 -1.77763 -1.32193 16.64952 1.41282 21.45799 4.79079 4.79068 0.53720 0.53718 -3.30642 -3.30638 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 0.288270 0.017570 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0.008 -4.042 -0.23 4.272 -1.442 -0.082 1.524 -1.348 -0.077 1.425 14 H 1 0.1299 -0.1499 0.9801 -0.5934 0.7802 0.198 0.7944 0.6073 -0.0123 -0.0076 -4.0E-4 0.008 -4.042 -0.23 4.271 -1.442 -0.082 1.524 -1.348 -0.077 1.425 15 H 1 0.8828 -0.1057 -0.4578 0.4261 0.5904 0.6854 -0.1978 0.8001 -0.5663 -0.0103 3.0E-4 0.0101 -5.514 0.15 5.364 -1.968 0.054 1.914 -1.839 0.05 1.789 16 H 1 0.8827 -0.1058 0.4578 -0.4262 -0.5905 0.6854 -0.1978 0.8001 0.5663 -0.0103 3.0E-4 0.0101 -5.514 0.15 5.364 -1.967 0.054 1.914 -1.839 0.05 1.789 17 H 1 0.6416 -0.6067 0.4693 0.607 0.7756 0.173 -0.469 0.1739 0.8659 -0.0283 -0.0021 0.0304 -15.105 -1.097 16.202 -5.39 -0.392 5.781 -5.038 -0.366 5.405 18 H 1 -8.48209045e-01 5.05151580e-01 -2.73820145e-06 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 6 6 6 6 1 6 6 1 1 1 6 6 6 1 1 1 1 1 1 0.000000161 0.000000268 -0.000000014 -0.000000785 -0.000000248 0.000000114 -0.000000541 0.000000243 0.000000001 0.000000931 -0.000000075 -0.000000130 0.000000202 -0.000000203 -0.000000020 0.000000587 0.000000267 -0.000000040 -0.000000183 -0.000000159 0.000000054 -0.000000163 -0.000000462 0.000000042 -0.000000062 -0.000000438 0.000000010 -0.000000190 -0.000000267 -0.000000002 0.000000126 -0.000000233 -0.000000846 0.000000029 0.000000241 -0.000000387 -0.000000033 0.000000149 0.000000898 0.000000048 0.000000316 0.000000401 0.000000079 -0.000000040 0.000000267 -0.000000062 -0.000000059 0.000000167 -0.000000067 0.000000244 0.000000255 0.000000137 0.000000137 -0.000000252 -0.000000215 0.000000318 -0.000000518 0.000000931 0.000000324 (Enter /u/local/apps/gaussian/G16_C02/g16_avx2/l716.exe) open 1 0 1 -348.281087923135 -348.322413335948 -0.041325412813 -348.377974733164 -0.055561397216 -348.386016371668 -0.008041638504 -348.388116419306 -0.002100047638 -348.389898189178 -0.001781769872 -348.390592431152 -0.000694241974 -348.391041804350 -0.000449373198 -348.391523187381 -0.000481383031 -348.391753261669 -0.000230074288 -348.391888670869 -0.000135409200 -348.391955604623 -0.000066933754 -348.392004359582 -0.000048754959 -348.392024693645 -0.000020334064 -348.392027892694 -0.000003199048 -348.392028518819 -0.000000626126 -348.392028655895 -0.000000137076 -348.392072334721 -0.000043678826 -348.392072529023 -0.000000194302 -348.392072536918 -0.000000007895 -348.392072543798 -0.000000006880 -348.392072545566 -0.000000001769 -348.392072546944 -0.000000001377 -348.392072548284 -0.000000001340 -348.392072549301 -0.000000001017 -348.392072550919 -0.000000001618 -348.392072552911 -0.000000001992 -348.392072555762 -0.000000002850 -348.392072559198 -0.000000003437 -348.392072560763 -0.000000001565 -348.392072561214 -0.000000000451 -348.392072561257 -0.000000000043 -348.392072561265 -0.000000000008 -348.392072561270 -0.000000000005 -348.392072561 34 0.0983 3.443106852323e+02 -1.580145564147e+03 4.999204872950e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221152685 LenY= 3221118019 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. 0.0983 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -348.273308609731 -348.317366286468 -0.044057676738 -348.378951508898 -0.061585222429 -348.387547265618 -0.008595756720 -348.390298373340 -0.002751107722 -348.392885473684 -0.002587100344 -348.393936839196 -0.001051365512 -348.394709312423 -0.000772473227 -348.395478847037 -0.000769534614 -348.395795013892 -0.000316166855 -348.396047222037 -0.000252208145 -348.396227918460 -0.000180696423 -348.396354705502 -0.000126787042 -348.396395624750 -0.000040919248 -348.396407721968 -0.000012097218 -348.396411664063 -0.000003942095 -348.396412549625 -0.000000885562 -348.396412797315 -0.000000247690 -348.396451179134 -0.000038381819 -348.396451324570 -0.000000145437 -348.396451329359 -0.000000004788 -348.396451331475 -0.000000002116 -348.396451332020 -0.000000000545 -348.396451332278 -0.000000000258 -348.396451332569 -0.000000000291 -348.396451332801 -0.000000000232 -348.396451333143 -0.000000000342 -348.396451333704 -0.000000000561 -348.396451334431 -0.000000000727 -348.396451335235 -0.000000000805 -348.396451335889 -0.000000000653 -348.396451336304 -0.000000000415 -348.396451336331 -0.000000000027 -348.396451336330 0.000000000001 -348.396451336330 0.000000000000 -348.396451336 35 -0.0000 3.443410824226e+02 -1.580560330355e+03 5.000893689181e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221152685 LenY= 3221118019 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 -348.270560955006 -348.316564444012 -0.046003489006 -348.382120325466 -0.065555881454 -348.391436110141 -0.009315784675 -348.394555042895 -0.003118932754 -348.397479675494 -0.002924632599 -348.398656875632 -0.001177200137 -348.399572473685 -0.000915598054 -348.400405590486 -0.000833116801 -348.400718770613 -0.000313180127 -348.401015555713 -0.000296785100 -348.401205952216 -0.000190396503 -348.401299992434 -0.000094040218 -348.401321082297 -0.000021089862 -348.401323769920 -0.000002687623 -348.401324487248 -0.000000717328 -348.401324732083 -0.000000244835 -348.401352733465 -0.000028001382 -348.401353073192 -0.000000339727 -348.401353074753 -0.000000001561 -348.401353122944 -0.000000048191 -348.401353126743 -0.000000003800 -348.401353128072 -0.000000001329 -348.401353128817 -0.000000000745 -348.401353129214 -0.000000000397 -348.401353129813 -0.000000000599 -348.401353130548 -0.000000000735 -348.401353131442 -0.000000000894 -348.401353132285 -0.000000000843 -348.401353132872 -0.000000000587 -348.401353133126 -0.000000000254 -348.401353133158 -0.000000000033 -348.401353133160 -0.000000000002 -348.401353133 33 -0.0000 3.443696167319e+02 -1.580686932343e+03 5.001131947889e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221152685 LenY= 3221118019 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 -348.270296458028 -348.317795901176 -0.047499443148 -348.386222344113 -0.068426442937 -348.395949857411 -0.009727513298 -348.399267020376 -0.003317162965 -348.402242505476 -0.002975485100 -348.403555432794 -0.001312927319 -348.404591878847 -0.001036446053 -348.405408423763 -0.000816544916 -348.405703058552 -0.000294634788 -348.406006789567 -0.000303731016 -348.406159297648 -0.000152508081 -348.406234519717 -0.000075222069 -348.406247411752 -0.000012892035 -348.406249230136 -0.000001818384 -348.406249509699 -0.000000279563 -348.406284376303 -0.000034866603 -348.406284526909 -0.000000150606 -348.406284534742 -0.000000007833 -348.406284540951 -0.000000006209 -348.406284543818 -0.000000002867 -348.406284546208 -0.000000002390 -348.406284548618 -0.000000002411 -348.406284550276 -0.000000001658 -348.406284551440 -0.000000001164 -348.406284553034 -0.000000001594 -348.406284554169 -0.000000001135 -348.406284555833 -0.000000001664 -348.406284556548 -0.000000000715 -348.406284556612 -0.000000000064 -348.406284556614 -0.000000000002 -348.406284556615 -0.000000000000 -348.406284557 32 -0.0000 3.444006708765e+02 -1.580720953119e+03 5.000900528127e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221152685 LenY= 3221118019 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 -348.271121571203 -348.319778966866 -0.048657395663 -348.390095122391 -0.070316155525 -348.400104040085 -0.010008917694 -348.403551095074 -0.003447054989 -348.406517541706 -0.002966446633 -348.408002860779 -0.001485319072 -348.409128738296 -0.001125877517 -348.409916123261 -0.000787384965 -348.410200036354 -0.000283913092 -348.410475635039 -0.000275598686 -348.410594084747 -0.000118449707 -348.410651604295 -0.000057519549 -348.410664684769 -0.000013080474 -348.410665942876 -0.000001258107 -348.410708188066 -0.000042245190 -348.410708396343 -0.000000208277 -348.410708421481 -0.000000025138 -348.410708436461 -0.000000014980 -348.410708445690 -0.000000009230 -348.410708454316 -0.000000008626 -348.410708458823 -0.000000004507 -348.410708460440 -0.000000001617 -348.410708461588 -0.000000001148 -348.410708462397 -0.000000000809 -348.410708463195 -0.000000000798 -348.410708464788 -0.000000001593 -348.410708465710 -0.000000000922 -348.410708465796 -0.000000000086 -348.410708465800 -0.000000000004 -348.410708465802 -0.000000000003 -348.410708466 31 -0.0000 3.444343128858e+02 -1.580632959627e+03 5.000060685955e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221152685 LenY= 3221118019 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 -348.272070398996 -348.321574277373 -0.049503878377 -348.393041267179 -0.071466989806 -348.403292642396 -0.010251375217 -348.406853423833 -0.003560781437 -348.409835260329 -0.002981836496 -348.411493566278 -0.001658305949 -348.412698934675 -0.001205368397 -348.413431345280 -0.000732410605 -348.413715257358 -0.000283912078 -348.413969605446 -0.000254348088 -348.414075649085 -0.000106043639 -348.414116422981 -0.000040773896 -348.414124346930 -0.000007923949 -348.414125213390 -0.000000866460 -348.414155777843 -0.000030564453 -348.414155967943 -0.000000190100 -348.414155981576 -0.000000013634 -348.414156000269 -0.000000018693 -348.414156006649 -0.000000006380 -348.414156013708 -0.000000007060 -348.414156019512 -0.000000005804 -348.414156023644 -0.000000004131 -348.414156028085 -0.000000004442 -348.414156032235 -0.000000004150 -348.414156036751 -0.000000004516 -348.414156038892 -0.000000002141 -348.414156039207 -0.000000000315 -348.414156039215 -0.000000000007 -348.414156039216 -0.000000000001 -348.414156039 30 -0.0000 3.444672890208e+02 -1.580237077133e+03 4.997710645088e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221152685 LenY= 3221118019 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 -348.272468283838 -348.322637461158 -0.050169177320 -348.395096771585 -0.072459310428 -348.405444629146 -0.010347857561 -348.409103144903 -0.003658515757 -348.412110314651 -0.003007169748 -348.413895369233 -0.001785054582 -348.415176825616 -0.001281456383 -348.415886557774 -0.000709732158 -348.416182258679 -0.000295700905 -348.416386255334 -0.000203996655 -348.416488691413 -0.000102436079 -348.416515380831 -0.000026689417 -348.416522421913 -0.000007041082 -348.416550030938 -0.000027609025 -348.416550254005 -0.000000223068 -348.416550310255 -0.000000056250 -348.416550387824 -0.000000077569 -348.416550414741 -0.000000026917 -348.416550442926 -0.000000028185 -348.416550454175 -0.000000011249 -348.416550459903 -0.000000005727 -348.416550464016 -0.000000004114 -348.416550467458 -0.000000003442 -348.416550472187 -0.000000004729 -348.416550478344 -0.000000006157 -348.416550479040 -0.000000000696 -348.416550479072 -0.000000000032 -348.416550479073 -0.000000000001 -348.416550479 29 -0.0000 3.444836296097e+02 -1.579186872798e+03 4.992224772230e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221152685 LenY= 3221118019 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 -348.273240191165 -348.323711725986 -0.050471534821 -348.396657405789 -0.072945679803 -348.407061705726 -0.010404299937 -348.410802079516 -0.003740373789 -348.413844764193 -0.003042684677 -348.415703873317 -0.001859109124 -348.417006767219 -0.001302893902 -348.417675594094 -0.000668826875 -348.417998343705 -0.000322749611 -348.418211321099 -0.000212977394 -348.418299768311 -0.000088447212 -348.418316972247 -0.000017203936 -348.418320816202 -0.000003843955 -348.418331863746 -0.000011047544 -348.418332111790 -0.000000248044 -348.418332156514 -0.000000044724 -348.418332227385 -0.000000070870 -348.418332252415 -0.000000025030 -348.418332287018 -0.000000034603 -348.418332299626 -0.000000012608 -348.418332303481 -0.000000003855 -348.418332306625 -0.000000003144 -348.418332309995 -0.000000003370 -348.418332314688 -0.000000004693 -348.418332319615 -0.000000004927 -348.418332320793 -0.000000001179 -348.418332320865 -0.000000000071 -348.418332320866 -0.000000000001 -348.418332321 29 -0.0000 3.444757401943e+02 -1.577495767059e+03 4.983734166947e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221152685 LenY= 3221118019 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 -348.275010618146 -348.325401925403 -0.050391307257 -348.398389682386 -0.072987756983 -348.408588381673 -0.010198699287 -348.412352861126 -0.003764479454 -348.415374324350 -0.003021463224 -348.417255915459 -0.001881591108 -348.418544512742 -0.001288597284 -348.419204258242 -0.000659745499 -348.419517356537 -0.000313098295 -348.419723932242 -0.000206575705 -348.419811189428 -0.000087257186 -348.419829867623 -0.000018678195 -348.419831611388 -0.000001743765 -348.419846252333 -0.000014640944 -348.419846434898 -0.000000182565 -348.419846460333 -0.000000025436 -348.419846513741 -0.000000053407 -348.419846529010 -0.000000015270 -348.419846549427 -0.000000020417 -348.419846557590 -0.000000008164 -348.419846560561 -0.000000002971 -348.419846562952 -0.000000002390 -348.419846564973 -0.000000002021 -348.419846567650 -0.000000002677 -348.419846571201 -0.000000003552 -348.419846571914 -0.000000000713 -348.419846571945 -0.000000000031 -348.419846571946 -0.000000000000 -348.419846572 29 -0.0000 3.444487750696e+02 -1.575741695652e+03 4.975046114486e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221152685 LenY= 3221118019 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 -348.275300587283 -348.325946859954 -0.050646272671 -348.399196950475 -0.073250090521 -348.409468903379 -0.010271952904 -348.413274914871 -0.003806011492 -348.416345438135 -0.003070523264 -348.418270622662 -0.001925184527 -348.419557527892 -0.001286905230 -348.420222360976 -0.000664833084 -348.420517445042 -0.000295084066 -348.420700942492 -0.000183497449 -348.420788294237 -0.000087351745 -348.420809030033 -0.000020735796 -348.420810750954 -0.000001720921 -348.420836298597 -0.000025547643 -348.420836510492 -0.000000211894 -348.420836543812 -0.000000033320 -348.420836600630 -0.000000056818 -348.420836620563 -0.000000019933 -348.420836644890 -0.000000024328 -348.420836654211 -0.000000009320 -348.420836658796 -0.000000004585 -348.420836662123 -0.000000003326 -348.420836664471 -0.000000002349 -348.420836667858 -0.000000003386 -348.420836672912 -0.000000005054 -348.420836673618 -0.000000000707 -348.420836673647 -0.000000000028 -348.420836673645 0.000000000002 -348.420836674 29 -0.0000 3.444754598638e+02 -1.574420226350e+03 4.968290993147e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221152685 LenY= 3221118019 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 -348.278496835325 -348.328574848616 -0.050078013291 -348.401345535408 -0.072770686792 -348.411142583572 -0.009797048165 -348.414930008881 -0.003787425308 -348.417920184801 -0.002990175920 -348.419818146896 -0.001897962095 -348.421050069710 -0.001231922814 -348.421661688159 -0.000611618449 -348.421957073754 -0.000295385595 -348.422153476211 -0.000196402457 -348.422256320937 -0.000102844726 -348.422276345326 -0.000020024389 -348.422277498119 -0.000001152793 -348.422293937169 -0.000016439050 -348.422294147010 -0.000000209842 -348.422294177192 -0.000000030182 -348.422294219009 -0.000000041816 -348.422294234608 -0.000000015599 -348.422294253874 -0.000000019266 -348.422294259893 -0.000000006020 -348.422294262308 -0.000000002415 -348.422294263429 -0.000000001121 -348.422294264095 -0.000000000666 -348.422294264902 -0.000000000807 -348.422294267088 -0.000000002187 -348.422294268065 -0.000000000977 -348.422294268137 -0.000000000072 -348.422294268138 -0.000000000001 -348.422294268 29 -0.0000 3.444247074491e+02 -1.572691767165e+03 4.959902197361e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221152685 LenY= 3221118019 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 -348.279695576693 -348.329747286798 -0.050051710105 -348.402750634881 -0.073003348083 -348.412293786614 -0.009543151732 -348.416121172616 -0.003827386002 -348.419110671072 -0.002989498456 -348.421031026355 -0.001920355283 -348.422228964008 -0.001197937652 -348.422822307447 -0.000593343439 -348.423122916591 -0.000300609144 -348.423327219137 -0.000204302546 -348.423422816226 -0.000095597090 -348.423445429719 -0.000022613492 -348.423446671492 -0.000001241773 -348.423463175155 -0.000016503663 -348.423463365978 -0.000000190823 -348.423463390722 -0.000000024743 -348.423463440509 -0.000000049787 -348.423463458288 -0.000000017779 -348.423463483019 -0.000000024731 -348.423463495012 -0.000000011993 -348.423463499892 -0.000000004879 -348.423463504716 -0.000000004825 -348.423463510220 -0.000000005504 -348.423463516669 -0.000000006449 -348.423463522518 -0.000000005849 -348.423463523047 -0.000000000529 -348.423463523069 -0.000000000022 -348.423463523067 0.000000000002 -348.423463523 29 -0.0000 3.444204121506e+02 -1.571195634230e+03 4.952411990177e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221152685 LenY= 3221118019 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 -348.281563331903 -348.331375533528 -0.049812201625 -348.404154211460 -0.072778677932 -348.413453720471 -0.009299509011 -348.417272827516 -0.003819107045 -348.420224538255 -0.002951710739 -348.422112285454 -0.001887747198 -348.423282692856 -0.001170407402 -348.423867972766 -0.000585279910 -348.424173982283 -0.000306009517 -348.424365905860 -0.000191923576 -348.424462348928 -0.000096443068 -348.424488663475 -0.000026314546 -348.424490252297 -0.000001588823 -348.424504198928 -0.000013946630 -348.424504345650 -0.000000146722 -348.424504377278 -0.000000031628 -348.424504432989 -0.000000055711 -348.424504443229 -0.000000010240 -348.424504458138 -0.000000014909 -348.424504472339 -0.000000014201 -348.424504482105 -0.000000009766 -348.424504492981 -0.000000010876 -348.424504502731 -0.000000009750 -348.424504511138 -0.000000008406 -348.424504518561 -0.000000007424 -348.424504519051 -0.000000000490 -348.424504519065 -0.000000000013 -348.424504519064 0.000000000000 -348.424504519 29 -0.0000 3.444236423605e+02 -1.569714322163e+03 4.944978422322e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221152685 LenY= 3221118019 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 -348.283884978344 -348.333249999365 -0.049365021021 -348.405612141554 -0.072362142188 -348.414558287441 -0.008946145888 -348.418365357425 -0.003807069984 -348.421238115819 -0.002872758394 -348.423101655511 -0.001863539692 -348.424242396320 -0.001140740809 -348.424808329235 -0.000565932915 -348.425093928841 -0.000285599606 -348.425288859763 -0.000194930922 -348.425402228365 -0.000113368602 -348.425425965575 -0.000023737211 -348.425442693650 -0.000016728075 -348.425443016847 -0.000000323197 -348.425443163772 -0.000000146925 -348.425443289238 -0.000000125466 -348.425443347069 -0.000000057831 -348.425443420565 -0.000000073497 -348.425443438665 -0.000000018100 -348.425443446876 -0.000000008212 -348.425443453890 -0.000000007013 -348.425443459201 -0.000000005312 -348.425443467946 -0.000000008745 -348.425443485216 -0.000000017270 -348.425443487880 -0.000000002664 -348.425443488031 -0.000000000151 -348.425443488043 -0.000000000013 -348.425443488044 -0.000000000001 -348.425443488 29 0.0000 3.443911786055e+02 -1.568053616019e+03 4.936843547678e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221152685 LenY= 3221118019 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 -348.284284052900 -348.333779098050 -0.049495045150 -348.406652845564 -0.072873747514 -348.415377365989 -0.008724520424 -348.419238064996 -0.003860699007 -348.422130008411 -0.002891943415 -348.424040281328 -0.001910272917 -348.425181080860 -0.001140799532 -348.425737213954 -0.000556133094 -348.426024310504 -0.000287096550 -348.426211705544 -0.000187395041 -348.426318360892 -0.000106655348 -348.426341134792 -0.000022773899 -348.426342131200 -0.000000996408 -348.426342607043 -0.000000475843 -348.426353622800 -0.000011015757 -348.426353780818 -0.000000158018 -348.426353786245 -0.000000005427 -348.426353804286 -0.000000018041 -348.426353808202 -0.000000003916 -348.426353814407 -0.000000006205 -348.426353821382 -0.000000006975 -348.426353826690 -0.000000005308 -348.426353831851 -0.000000005160 -348.426353837368 -0.000000005518 -348.426353841878 -0.000000004510 -348.426353845394 -0.000000003516 -348.426353845700 -0.000000000306 -348.426353845713 -0.000000000014 -348.426353845712 0.000000000001 -348.426353846 30 -0.0000 3.444032319305e+02 -1.566717265585e+03 4.930083438722e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221152685 LenY= 3221118019 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 -348.287587241891 -348.336328452476 -0.048741210585 -348.408034294141 -0.071705841665 -348.416498252835 -0.008463958694 -348.420295060414 -0.003796807580 -348.423085898508 -0.002790838093 -348.424920244554 -0.001834346046 -348.425990908384 -0.001070663831 -348.426523459383 -0.000532550998 -348.426808430970 -0.000284971587 -348.426992624893 -0.000184193923 -348.427105420501 -0.000112795608 -348.427136483011 -0.000031062510 -348.427139425427 -0.000002942415 -348.427139762188 -0.000000336762 -348.427148817548 -0.000009055359 -348.427148977593 -0.000000160045 -348.427148978145 -0.000000000552 -348.427148997379 -0.000000019234 -348.427149000659 -0.000000003280 -348.427149004150 -0.000000003491 -348.427149007552 -0.000000003402 -348.427149009628 -0.000000002076 -348.427149011507 -0.000000001879 -348.427149013528 -0.000000002022 -348.427149015388 -0.000000001859 -348.427149019094 -0.000000003706 -348.427149020032 -0.000000000938 -348.427149020062 -0.000000000030 -348.427149020065 -0.000000000003 -348.427149020 30 -0.0000 3.443783830895e+02 -1.565065736679e+03 4.921949655557e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221152685 LenY= 3221118019 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 -348.286469320421 -348.335674873897 -0.049205553476 -348.408663683145 -0.072988809248 -348.416950263275 -0.008286580130 -348.420877057611 -0.003926794336 -348.423710713912 -0.002833656301 -348.425617419259 -0.001906705347 -348.426722885170 -0.001105465911 -348.427266265066 -0.000543379896 -348.427556040600 -0.000289775535 -348.427739842745 -0.000183802145 -348.427846429246 -0.000106586501 -348.427867476585 -0.000021047339 -348.427868760774 -0.000001284190 -348.427865525198 0.000003235577 -348.427865728346 -0.000000203148 -348.427865756067 -0.000000027721 -348.427865789582 -0.000000033515 -348.427865807487 -0.000000017905 -348.427865829191 -0.000000021704 -348.427865837240 -0.000000008049 -348.427865839730 -0.000000002490 -348.427865841801 -0.000000002071 -348.427865844324 -0.000000002523 -348.427865848080 -0.000000003756 -348.427865853010 -0.000000004930 -348.427865854045 -0.000000001035 -348.427865854096 -0.000000000051 -348.427865854100 -0.000000000004 -348.427865854 29 0.0000 3.443863569990e+02 -1.563719224521e+03 4.915170213615e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221152685 LenY= 3221118019 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 -348.290987704366 -348.339084721808 -0.048097017442 -348.410069780704 -0.070985058896 -348.418118733137 -0.008048952434 -348.421904792521 -0.003786059384 -348.424587899787 -0.002683107265 -348.426365561463 -0.001777661676 -348.427369860458 -0.001004298995 -348.427870959215 -0.000501098757 -348.428128749410 -0.000257790195 -348.428315092008 -0.000186342598 -348.428442847047 -0.000127755040 -348.428483597036 -0.000040749988 -348.428487829303 -0.000004232267 -348.428488112180 -0.000000282877 -348.428485562655 0.000002549525 -348.428485732873 -0.000000170218 -348.428485740431 -0.000000007557 -348.428485755219 -0.000000014789 -348.428485759591 -0.000000004372 -348.428485764912 -0.000000005321 -348.428485769815 -0.000000004903 -348.428485772609 -0.000000002794 -348.428485775438 -0.000000002829 -348.428485778898 -0.000000003460 -348.428485783022 -0.000000004124 -348.428485790152 -0.000000007130 -348.428485792047 -0.000000001896 -348.428485792097 -0.000000000050 -348.428485792097 -0.000000000000 -348.428485792 30 0.0000 3.443605803789e+02 -1.562087293525e+03 4.907132534182e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221152685 LenY= 3221118019 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 -348.287894248530 -348.336959387569 -0.049065139038 -348.410150247560 -0.073190859991 -348.418145013278 -0.007994765719 -348.422150544757 -0.004005531479 -348.424937712113 -0.002787167355 -348.426865106187 -0.001927394075 -348.427947083541 -0.001081977354 -348.428477470039 -0.000530386498 -348.428756584847 -0.000279114808 -348.428924889511 -0.000168304663 -348.429024015616 -0.000099126106 -348.429044637126 -0.000020621510 -348.429046071791 -0.000001434665 -348.429058813056 -0.000012741265 -348.429059029804 -0.000000216749 -348.429059052458 -0.000000022654 -348.429059071345 -0.000000018887 -348.429059081661 -0.000000010316 -348.429059091781 -0.000000010120 -348.429059097546 -0.000000005765 -348.429059100235 -0.000000002690 -348.429059102104 -0.000000001869 -348.429059103913 -0.000000001809 -348.429059107482 -0.000000003569 -348.429059110404 -0.000000002923 -348.429059110874 -0.000000000470 -348.429059110887 -0.000000000013 -348.429059110888 -0.000000000002 -348.429059111 29 -0.0000 3.443763736153e+02 -1.560876722979e+03 4.901000031166e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221152685 LenY= 3221118019 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 -348.293414501112 -348.341054900925 -0.047640399813 -348.411618766222 -0.070563865297 -348.419356371126 -0.007737604904 -348.423169335336 -0.003812964210 -348.425768041814 -0.002598706478 -348.427523233063 -0.001755191249 -348.428474710251 -0.000951477188 -348.428947936071 -0.000473225820 -348.429186100582 -0.000238164511 -348.429362688722 -0.000176588140 -348.429480878542 -0.000118189820 -348.429525467949 -0.000044589408 -348.429537272318 -0.000011804369 -348.429537727339 -0.000000455021 -348.429555294610 -0.000017567271 -348.429555462579 -0.000000167969 -348.429555464452 -0.000000001873 -348.429555470955 -0.000000006502 -348.429555471653 -0.000000000698 -348.429555472199 -0.000000000546 -348.429555472636 -0.000000000436 -348.429555472929 -0.000000000294 -348.429555473193 -0.000000000264 -348.429555473574 -0.000000000381 -348.429555473847 -0.000000000273 -348.429555474230 -0.000000000382 -348.429555474761 -0.000000000531 -348.429555475056 -0.000000000295 -348.429555475086 -0.000000000031 -348.429555475086 0.000000000000 -348.429555475 31 -0.0000 3.443427919314e+02 -1.559235629014e+03 4.892951094791e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221152685 LenY= 3221118019 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 -348.289861944325 -348.338587246205 -0.048725301879 -348.411490354932 -0.072903108727 -348.419246102280 -0.007755747348 -348.423292971047 -0.004046868767 -348.425998897436 -0.002705926389 -348.427902325229 -0.001903427793 -348.428935951230 -0.001033626001 -348.429443430761 -0.000507479532 -348.429712620455 -0.000269189694 -348.429885852451 -0.000173231996 -348.429994721444 -0.000108868993 -348.430016939310 -0.000022217866 -348.430036220536 -0.000019281226 -348.430036541547 -0.000000321010 -348.430036606102 -0.000000064556 -348.430036703043 -0.000000096941 -348.430036761028 -0.000000057985 -348.430036812375 -0.000000051346 -348.430036840418 -0.000000028043 -348.430036859127 -0.000000018709 -348.430036870748 -0.000000011621 -348.430036890847 -0.000000020099 -348.430036923374 -0.000000032527 -348.430036936320 -0.000000012946 -348.430036937791 -0.000000001471 -348.430036937825 -0.000000000033 -348.430036937832 -0.000000000007 -348.430036937833 -0.000000000001 -348.430036938 29 0.0000 3.443662542377e+02 -1.558148121451e+03 4.887391522963e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221152685 LenY= 3221118019 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 -348.294676604971 -348.342130755556 -0.047454150585 -348.412812616727 -0.070681861171 -348.420296238454 -0.007483621727 -348.424192052486 -0.003895814032 -348.426711906688 -0.002519854202 -348.428460810806 -0.001748904119 -348.429383127475 -0.000922316668 -348.429842208559 -0.000459081085 -348.430075770028 -0.000233561469 -348.430261929591 -0.000186159562 -348.430376969397 -0.000115039806 -348.430426349330 -0.000049379934 -348.430436242670 -0.000009893340 -348.430458849262 -0.000022606592 -348.430459028925 -0.000000179663 -348.430459036325 -0.000000007400 -348.430459047748 -0.000000011423 -348.430459050124 -0.000000002376 -348.430459052495 -0.000000002370 -348.430459053677 -0.000000001183 -348.430459054238 -0.000000000561 -348.430459054698 -0.000000000460 -348.430459055034 -0.000000000336 -348.430459055224 -0.000000000190 -348.430459055693 -0.000000000469 -348.430459056493 -0.000000000800 -348.430459056956 -0.000000000463 -348.430459057036 -0.000000000080 -348.430459057036 -0.000000000000 -348.430459057038 -0.000000000002 -348.430459057 31 -0.0000 3.443322702760e+02 -1.556502015157e+03 4.879323957084e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221152685 LenY= 3221118019 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 -348.291915175055 -348.340240753951 -0.048325578896 -348.412685719698 -0.072444965746 -348.420229473620 -0.007543753922 -348.424307147180 -0.004077673560 -348.426894517670 -0.002587370490 -348.428766307882 -0.001871790212 -348.429762486271 -0.000996178389 -348.430257754724 -0.000495268453 -348.430518529407 -0.000260774684 -348.430688059228 -0.000169529820 -348.430799323648 -0.000111264420 -348.430825855189 -0.000026531542 -348.430827913146 -0.000002057956 -348.430828292462 -0.000000379316 -348.430843377158 -0.000015084696 -348.430843553093 -0.000000175935 -348.430843557110 -0.000000004017 -348.430843577428 -0.000000020318 -348.430843581634 -0.000000004206 -348.430843588775 -0.000000007140 -348.430843598269 -0.000000009494 -348.430843603968 -0.000000005699 -348.430843610381 -0.000000006413 -348.430843619263 -0.000000008882 -348.430843626759 -0.000000007496 -348.430843632595 -0.000000005836 -348.430843633094 -0.000000000499 -348.430843633116 -0.000000000022 -348.430843633116 -0.000000000000 -348.430843633 30 -0.0000 3.443561706695e+02 -1.555453733747e+03 4.873943738716e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221152685 LenY= 3221118019 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 -348.295709696841 -348.342999759252 -0.047290062411 -348.413759760059 -0.070760000807 -348.421033665485 -0.007273905426 -348.425023053342 -0.003989387857 -348.427450541913 -0.002427488572 -348.429205156298 -0.001754614385 -348.430106154129 -0.000900997831 -348.430563982894 -0.000457828764 -348.430791186697 -0.000227203803 -348.430973011022 -0.000181824325 -348.431093421958 -0.000120410936 -348.431140168226 -0.000046746268 -348.431150392583 -0.000010224357 -348.431164970731 -0.000014578148 -348.431165154197 -0.000000183466 -348.431165161720 -0.000000007523 -348.431165170185 -0.000000008466 -348.431165172183 -0.000000001997 -348.431165174389 -0.000000002206 -348.431165175693 -0.000000001304 -348.431165176313 -0.000000000620 -348.431165176814 -0.000000000501 -348.431165177204 -0.000000000390 -348.431165177475 -0.000000000271 -348.431165178141 -0.000000000666 -348.431165179215 -0.000000001074 -348.431165179727 -0.000000000512 -348.431165179791 -0.000000000065 -348.431165179798 -0.000000000006 -348.431165180 30 -0.0000 3.443221735608e+02 -1.553762701400e+03 4.865667382176e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221152685 LenY= 3221118019 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 -348.293482248004 -348.341502965905 -0.048020717901 -348.413588334337 -0.072085368432 -348.420973082018 -0.007384747681 -348.425128196879 -0.004155114861 -348.427590324398 -0.002462127519 -348.429428783182 -0.001838458785 -348.430387463502 -0.000958680320 -348.430880906024 -0.000493442522 -348.431125610827 -0.000244704802 -348.431295574035 -0.000169963208 -348.431407509013 -0.000111934979 -348.431439988116 -0.000032479102 -348.431444929555 -0.000004941439 -348.431452084187 -0.000007154632 -348.431452276912 -0.000000192725 -348.431452290870 -0.000000013958 -348.431452305476 -0.000000014606 -348.431452312366 -0.000000006890 -348.431452321164 -0.000000008798 -348.431452326362 -0.000000005198 -348.431452328324 -0.000000001962 -348.431452330175 -0.000000001851 -348.431452332157 -0.000000001982 -348.431452334153 -0.000000001996 -348.431452339661 -0.000000005507 -348.431452341782 -0.000000002122 -348.431452341889 -0.000000000107 -348.431452341894 -0.000000000005 -348.431452342 29 0.0000 3.443497332479e+02 -1.552855924445e+03 4.860961313528e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221152685 LenY= 3221118019 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 -348.296646258980 -348.334654369231 -0.038008110251 -348.379945783269 -0.045291414037 -348.390601484610 -0.010655701341 -348.391625122064 -0.001023637454 -348.392162115812 -0.000536993748 -348.392261951399 -0.000099835587 -348.392292913334 -0.000030961935 -348.392315307046 -0.000022393712 -348.392325049399 -0.000009742354 -348.392328683714 -0.000003634314 -348.392329153709 -0.000000469995 -348.392378716449 -0.000049562739 -348.392378875914 -0.000000159466 -348.392378882870 -0.000000006956 -348.392378887862 -0.000000004992 -348.392378889246 -0.000000001384 -348.392378890029 -0.000000000782 -348.392378890690 -0.000000000661 -348.392378890916 -0.000000000227 -348.392378890982 -0.000000000066 -348.392378891008 -0.000000000025 -348.392378891014 -0.000000000006 -348.392378891017 -0.000000000004 -348.392378891 24 0.6627 3.443452589468e+02 -1.579462442097e+03 4.995760972136e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221152685 LenY= 3221118019 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. 0.6627 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -348.304399390611 -348.341613636829 -0.037214246218 -348.384579390193 -0.042965753364 -348.397366213716 -0.012786823523 -348.398308894693 -0.000942680977 -348.398769077460 -0.000460182767 -348.398841814325 -0.000072736866 -348.398865883946 -0.000024069620 -348.398883461100 -0.000017577154 -348.398892362454 -0.000008901354 -348.398896248585 -0.000003886131 -348.398896929575 -0.000000680989 -348.398939903399 -0.000042973825 -348.398940063199 -0.000000159800 -348.398940076450 -0.000000013251 -348.398940082110 -0.000000005660 -348.398940086375 -0.000000004265 -348.398940088693 -0.000000002318 -348.398940089936 -0.000000001243 -348.398940090124 -0.000000000188 -348.398940090164 -0.000000000040 -348.398940090184 -0.000000000020 -348.398940090185 -0.000000000001 -348.398940090191 -0.000000000006 -348.398940090 24 0.8213 3.443537857695e+02 -1.579188871075e+03 4.994262834704e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221152685 LenY= 3221118019 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. 0.8213 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -348.312523438828 -348.349199977309 -0.036676538482 -348.391671607448 -0.042471630138 -348.406366525619 -0.014694918171 -348.407483749655 -0.001117224036 -348.408137054205 -0.000653304551 -348.408277655138 -0.000140600932 -348.408328663129 -0.000051007991 -348.408357855477 -0.000029192348 -348.408365697531 -0.000007842054 -348.408368299465 -0.000002601933 -348.408409418194 -0.000041118729 -348.408409750680 -0.000000332486 -348.408409861472 -0.000000110792 -348.408409923144 -0.000000061672 -348.408410000330 -0.000000077186 -348.408410025385 -0.000000025054 -348.408410029438 -0.000000004053 -348.408410030521 -0.000000001083 -348.408410031039 -0.000000000518 -348.408410031114 -0.000000000075 -348.408410031126 -0.000000000012 -348.408410031126 -0.000000000000 -348.408410031 23 0.9064 3.443544986191e+02 -1.579044084705e+03 4.993399524932e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221152685 LenY= 3221118019 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. 0.9064 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -348.321155755400 -348.357446931443 -0.036291176043 -348.400813980633 -0.043367049190 -348.416551212324 -0.015737231692 -348.417937890014 -0.001386677690 -348.418799114805 -0.000861224792 -348.418979351549 -0.000180236743 -348.419035213156 -0.000055861607 -348.419058390496 -0.000023177340 -348.419064012223 -0.000005621727 -348.419066726218 -0.000002713995 -348.419068185998 -0.000001459780 -348.419111316756 -0.000043130759 -348.419111482631 -0.000000165874 -348.419111503135 -0.000000020504 -348.419111511252 -0.000000008117 -348.419111520245 -0.000000008993 -348.419111524882 -0.000000004636 -348.419111526818 -0.000000001936 -348.419111527154 -0.000000000337 -348.419111527213 -0.000000000059 -348.419111527231 -0.000000000018 -348.419111527232 -0.000000000001 -348.419111527234 -0.000000000002 -348.419111527 24 0.9512 3.443494136334e+02 -1.579047756746e+03 4.993297913189e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221152685 LenY= 3221118019 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. 0.9512 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -348.330269495604 -348.366319484536 -0.036049988932 -348.410752353830 -0.044432869294 -348.426874761318 -0.016122407488 -348.428479678717 -0.001604917399 -348.429407097398 -0.000927418680 -348.429574803459 -0.000167706062 -348.429620826648 -0.000046023189 -348.429638119800 -0.000017293151 -348.429643437651 -0.000005317851 -348.429646528319 -0.000003090668 -348.429648182744 -0.000001654425 -348.429693895065 -0.000045712320 -348.429694072622 -0.000000177557 -348.429694084774 -0.000000012152 -348.429694089111 -0.000000004337 -348.429694092718 -0.000000003607 -348.429694094792 -0.000000002074 -348.429694096122 -0.000000001330 -348.429694096432 -0.000000000310 -348.429694096483 -0.000000000051 -348.429694096495 -0.000000000011 -348.429694096496 -0.000000000001 -348.429694096 23 0.9755 3.443456187310e+02 -1.579230037606e+03 4.994085591925e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221152685 LenY= 3221118019 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. 0.9755 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -348.339661681742 -348.375600032634 -0.035938350892 -348.421346937373 -0.045746904740 -348.436469070766 -0.015122133393 -348.438133651771 -0.001664581005 -348.438982383376 -0.000848731606 -348.439114375854 -0.000131992478 -348.439150292725 -0.000035916871 -348.439164217859 -0.000013925134 -348.439169665607 -0.000005447748 -348.439173141774 -0.000003476167 -348.439174685943 -0.000001544169 -348.439223314022 -0.000048628079 -348.439223498442 -0.000000184420 -348.439223507708 -0.000000009266 -348.439223510662 -0.000000002954 -348.439223512330 -0.000000001667 -348.439223513172 -0.000000000843 -348.439223513840 -0.000000000668 -348.439223514101 -0.000000000261 -348.439223514164 -0.000000000063 -348.439223514170 -0.000000000006 -348.439223514 22 0.9891 3.443499185821e+02 -1.579612504952e+03 4.995836083782e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221152685 LenY= 3221118019 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. 0.9891 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -348.348998552214 -348.384857208424 -0.035858656211 -348.431387063322 -0.046529854897 -348.444651120677 -0.013264057356 -348.446208527195 -0.001557406518 -348.446909451439 -0.000700924244 -348.447006048368 -0.000096596929 -348.447034505883 -0.000028457515 -348.447046606044 -0.000012100161 -348.447052189398 -0.000005583354 -348.447055970033 -0.000003780634 -348.447057213009 -0.000001242977 -348.447111557152 -0.000054344143 -348.447111750900 -0.000000193748 -348.447111759937 -0.000000009036 -348.447111762499 -0.000000002562 -348.447111763594 -0.000000001094 -348.447111764023 -0.000000000430 -348.447111764351 -0.000000000328 -348.447111764511 -0.000000000160 -348.447111764564 -0.000000000053 -348.447111764575 -0.000000000011 -348.447111764580 -0.000000000004 -348.447111765 23 0.9970 3.443679174941e+02 -1.580203479441e+03 4.998559788760e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221152685 LenY= 3221118019 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. 0.9970 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -348.357756001896 -348.393432070193 -0.035676068297 -348.439737353784 -0.046305283591 -348.451014065833 -0.011276712050 -348.452364605168 -0.001350539335 -348.452917749321 -0.000553144153 -348.452988445133 -0.000070695812 -348.453011915532 -0.000023470399 -348.453022942529 -0.000011026997 -348.453028530281 -0.000005587751 -348.453032298634 -0.000003768353 -348.453033183479 -0.000000884845 -348.453095225751 -0.000062042272 -348.453095427015 -0.000000201264 -348.453095436612 -0.000000009597 -348.453095438980 -0.000000002368 -348.453095439925 -0.000000000945 -348.453095440222 -0.000000000298 -348.453095440414 -0.000000000191 -348.453095440519 -0.000000000106 -348.453095440560 -0.000000000040 -348.453095440574 -0.000000000014 -348.453095440579 -0.000000000006 -348.453095441 23 1.0015 3.444025934431e+02 -1.580968949609e+03 5.002072090011e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221152685 LenY= 3221118019 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 1.0015 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -348.365181232635 -348.400541992726 -0.035360760090 -348.446042405897 -0.045500413171 -348.455523990614 -0.009481584717 -348.456661163354 -0.001137172740 -348.457100687368 -0.000439524014 -348.457154676386 -0.000053989018 -348.457174998429 -0.000020322043 -348.457185143079 -0.000010144650 -348.457190544302 -0.000005401223 -348.457193962940 -0.000003418638 -348.457194547469 -0.000000584529 -348.457263423951 -0.000068876482 -348.457263625770 -0.000000201818 -348.457263635644 -0.000000009874 -348.457263637675 -0.000000002031 -348.457263638541 -0.000000000866 -348.457263638787 -0.000000000246 -348.457263638920 -0.000000000134 -348.457263638994 -0.000000000074 -348.457263639029 -0.000000000035 -348.457263639043 -0.000000000014 -348.457263639045 -0.000000000002 -348.457263639 23 1.0038 3.444488945951e+02 -1.581737383584e+03 5.005550237215e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221152685 LenY= 3221118019 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. 1.0038 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -348.371158297938 -348.406078951424 -0.034920653486 -348.450427401126 -0.044348449702 -348.458513354629 -0.008085953503 -348.459474023328 -0.000960668699 -348.459834504148 -0.000360480820 -348.459878313829 -0.000043809682 -348.459896591176 -0.000018277347 -348.459905949123 -0.000009357947 -348.459911056270 -0.000005107146 -348.459914023836 -0.000002967566 -348.459988043239 -0.000074019403 -348.459988257360 -0.000000214121 -348.459988272344 -0.000000014984 -348.459988281158 -0.000000008814 -348.459988284936 -0.000000003778 -348.459988286656 -0.000000001720 -348.459988287868 -0.000000001212 -348.459988288321 -0.000000000453 -348.459988288435 -0.000000000114 -348.459988288456 -0.000000000021 -348.459988288457 -0.000000000000 -348.459988288 22 1.0050 3.444865530025e+02 -1.582104229896e+03 5.007093257903e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221152685 LenY= 3221118019 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 1.0050 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -348.376878283807 -348.411046116635 -0.034167832828 -348.453350202346 -0.042304085711 -348.460503351142 -0.007153148796 -348.461308177664 -0.000804826522 -348.461609387819 -0.000301210155 -348.461646696254 -0.000037308435 -348.461663675533 -0.000016979279 -348.461672577498 -0.000008901965 -348.461677478552 -0.000004901054 -348.461680057437 -0.000002578884 -348.461759159910 -0.000079102473 -348.461759372772 -0.000000212863 -348.461759386075 -0.000000013302 -348.461759393632 -0.000000007558 -348.461759396522 -0.000000002890 -348.461759397880 -0.000000001359 -348.461759398798 -0.000000000917 -348.461759399159 -0.000000000362 -348.461759399268 -0.000000000108 -348.461759399287 -0.000000000019 -348.461759399292 -0.000000000005 -348.461759399 22 1.0055 3.444958637536e+02 -1.581742807038e+03 5.005183242608e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221152685 LenY= 3221118019 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. 1.0055 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -348.381216046159 -348.414664785357 -0.033448739198 -348.455124315183 -0.040459529826 -348.461864601075 -0.006740285892 -348.462574255962 -0.000709654887 -348.462841872042 -0.000267616080 -348.462876032499 -0.000034160458 -348.462892449023 -0.000016416524 -348.462901216154 -0.000008767131 -348.462906052343 -0.000004836189 -348.462908408361 -0.000002356019 -348.462992128058 -0.000083719696 -348.462992336037 -0.000000207979 -348.462992348518 -0.000000012481 -348.462992355292 -0.000000006775 -348.462992357801 -0.000000002509 -348.462992358951 -0.000000001150 -348.462992359730 -0.000000000780 -348.462992360034 -0.000000000304 -348.462992360137 -0.000000000103 -348.462992360155 -0.000000000018 -348.462992360157 -0.000000000002 -348.462992360 22 1.0057 3.444748223057e+02 -1.580764853170e+03 5.000394810608e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221152685 LenY= 3221118019 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 -348.385109393697 -348.417795212827 -0.032685819130 -348.456296202168 -0.038500989341 -348.462825922431 -0.006529720263 -348.463458199219 -0.000632276788 -348.463700740928 -0.000242541709 -348.463732703421 -0.000031962493 -348.463748760529 -0.000016057108 -348.463757504408 -0.000008743879 -348.463762336109 -0.000004831701 -348.463764534642 -0.000002198533 -348.463859477097 -0.000094942455 -348.463859690915 -0.000000213818 -348.463859703962 -0.000000013047 -348.463859710321 -0.000000006359 -348.463859712800 -0.000000002479 -348.463859713797 -0.000000000997 -348.463859714468 -0.000000000670 -348.463859714738 -0.000000000270 -348.463859714839 -0.000000000101 -348.463859714862 -0.000000000023 -348.463859714864 -0.000000000002 -348.463859715 22 1.0056 3.444634757673e+02 -1.579999565472e+03 4.996642864855e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221152685 LenY= 3221118019 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 1.0056 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -348.382778809747 -348.416105059059 -0.033326249312 -348.456246517894 -0.040141458835 -348.463140162714 -0.006893644820 -348.463843150807 -0.000702988093 -348.464105256890 -0.000262106083 -348.464139227243 -0.000033970353 -348.464155595001 -0.000016367758 -348.464164524314 -0.000008929313 -348.464169484882 -0.000004960568 -348.464171850531 -0.000002365649 -348.464268318379 -0.000096467848 -348.464268535312 -0.000000216933 -348.464268548603 -0.000000013291 -348.464268554911 -0.000000006308 -348.464268557547 -0.000000002636 -348.464268558624 -0.000000001077 -348.464268559323 -0.000000000699 -348.464268559621 -0.000000000297 -348.464268559724 -0.000000000103 -348.464268559743 -0.000000000020 -348.464268559745 -0.000000000002 -348.464268560 22 1.0055 3.444094976091e+02 -1.578768415560e+03 4.990823055754e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221152685 LenY= 3221118019 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. 1.0055 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -348.387111613064 -348.419508261038 -0.032396647974 -348.457206131772 -0.037697870734 -348.463818238739 -0.006612106967 -348.464429041852 -0.000610803113 -348.464663530225 -0.000234488373 -348.464694891535 -0.000031361310 -348.464710815164 -0.000015923630 -348.464719683869 -0.000008868704 -348.464724610160 -0.000004926291 -348.464726784405 -0.000002174246 -348.464831498314 -0.000104713909 -348.464831720743 -0.000000222429 -348.464831734449 -0.000000013707 -348.464831740421 -0.000000005971 -348.464831742956 -0.000000002535 -348.464831743910 -0.000000000954 -348.464831744501 -0.000000000591 -348.464831744782 -0.000000000282 -348.464831744887 -0.000000000105 -348.464831744909 -0.000000000022 -348.464831744913 -0.000000000004 -348.464831745 22 1.0050 3.444294619571e+02 -1.578662568634e+03 4.990214155525e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221152685 LenY= 3221118019 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 1.0050 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -348.385500013672 -348.418390849071 -0.032890835399 -348.457471586028 -0.039080736957 -348.464234709954 -0.006763123926 -348.464895966666 -0.000661256712 -348.465144360884 -0.000248394217 -348.465177074790 -0.000032713906 -348.465193187273 -0.000016112483 -348.465202122155 -0.000008934882 -348.465207091892 -0.000004969737 -348.465209389195 -0.000002297302 -348.465305291534 -0.000095902339 -348.465305497974 -0.000000206441 -348.465305510424 -0.000000012450 -348.465305516344 -0.000000005920 -348.465305518842 -0.000000002498 -348.465305519885 -0.000000001043 -348.465305520533 -0.000000000647 -348.465305520814 -0.000000000281 -348.465305520916 -0.000000000102 -348.465305520939 -0.000000000023 -348.465305520938 0.000000000001 -348.465305521 22 1.0049 3.444060774100e+02 -1.578312969057e+03 4.988623360632e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221152685 LenY= 3221118019 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. 1.0049 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -348.390018833085 -348.421800871941 -0.031782038856 -348.458411476065 -0.036610604124 -348.464685375540 -0.006273899475 -348.465251247068 -0.000565871527 -348.465468593615 -0.000217346547 -348.465498563781 -0.000029970166 -348.465514170457 -0.000015606677 -348.465522980006 -0.000008809548 -348.465527866246 -0.000004886240 -348.465529902265 -0.000002036020 -348.465613075191 -0.000083172926 -348.465613268181 -0.000000192989 -348.465613279574 -0.000000011393 -348.465613284542 -0.000000004969 -348.465613286664 -0.000000002122 -348.465613287519 -0.000000000855 -348.465613288025 -0.000000000506 -348.465613288253 -0.000000000227 -348.465613288341 -0.000000000088 -348.465613288366 -0.000000000025 -348.465613288363 0.000000000003 -348.465613288 22 1.0046 3.443989447740e+02 -1.577738505793e+03 4.985802785197e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221152685 LenY= 3221118019 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. 1.0046 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -348.388943797216 -348.421038316026 -0.032094518810 -348.458324856611 -0.037286540585 -348.464855619416 -0.006530762805 -348.465456068034 -0.000600448618 -348.465688417228 -0.000232349194 -348.465719974192 -0.000031556964 -348.465735894597 -0.000015920405 -348.465744889506 -0.000008994909 -348.465749833764 -0.000004944258 -348.465752042343 -0.000002208578 -348.465816535494 -0.000064493151 -348.465816714437 -0.000000178943 -348.465816725027 -0.000000010590 -348.465816730170 -0.000000005143 -348.465816732341 -0.000000002171 -348.465816733328 -0.000000000987 -348.465816733901 -0.000000000573 -348.465816734142 -0.000000000241 -348.465816734237 -0.000000000095 -348.465816734257 -0.000000000020 -348.465816734259 -0.000000000002 -348.465816734 22 1.0038 3.443954457164e+02 -1.578257479844e+03 4.988426135846e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221152685 LenY= 3221118019 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. 1.0038 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -348.390230892016 -348.422069419377 -0.031838527362 -348.458857852892 -0.036788433515 -348.465127264559 -0.006269411668 -348.465698621028 -0.000571356469 -348.465918536941 -0.000219915913 -348.465948783523 -0.000030246582 -348.465964314959 -0.000015531436 -348.465973079122 -0.000008764163 -348.465977905497 -0.000004826375 -348.465979960719 -0.000002055222 -348.466034515407 -0.000054554688 -348.466034684827 -0.000000169420 -348.466034694706 -0.000000009879 -348.466034699185 -0.000000004479 -348.466034701069 -0.000000001883 -348.466034701906 -0.000000000838 -348.466034702375 -0.000000000469 -348.466034702572 -0.000000000197 -348.466034702666 -0.000000000094 -348.466034702677 -0.000000000011 -348.466034702677 0.000000000001 -348.466034703 22 1.0035 3.443982634768e+02 -1.578061138714e+03 4.987460845931e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221152685 LenY= 3221118019 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. 1.0035 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -348.393585117168 -348.424483236726 -0.030898119558 -348.459306797784 -0.034823561058 -348.465310771553 -0.006003973769 -348.465821664380 -0.000510892826 -348.466025211228 -0.000203546849 -348.466054323438 -0.000029112209 -348.466069816364 -0.000015492926 -348.466078715442 -0.000008899078 -348.466083531144 -0.000004815702 -348.466085477454 -0.000001946309 -348.466125624324 -0.000040146871 -348.466125790455 -0.000000166130 -348.466125801002 -0.000000010547 -348.466125805510 -0.000000004508 -348.466125807474 -0.000000001964 -348.466125808294 -0.000000000820 -348.466125808739 -0.000000000446 -348.466125808938 -0.000000000198 -348.466125809029 -0.000000000091 -348.466125809048 -0.000000000019 -348.466125809045 0.000000000003 -348.466125809 22 1.0029 3.443910183309e+02 -1.578402604739e+03 4.989195854877e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221152685 LenY= 3221118019 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 1.0029 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -348.390692445467 -348.422484704742 -0.031792259275 -348.459128695445 -0.036643990703 -348.465431879991 -0.006303184546 -348.466001751139 -0.000569871148 -348.466223911088 -0.000222159949 -348.466254564011 -0.000030652923 -348.466270114069 -0.000015550059 -348.466278919799 -0.000008805730 -348.466283706167 -0.000004786368 -348.466285776476 -0.000002070309 -348.466313863660 -0.000028087184 -348.466314032954 -0.000000169294 -348.466314043744 -0.000000010790 -348.466314048287 -0.000000004543 -348.466314050213 -0.000000001925 -348.466314051057 -0.000000000844 -348.466314051522 -0.000000000465 -348.466314051731 -0.000000000209 -348.466314051820 -0.000000000089 -348.466314051839 -0.000000000019 -348.466314051841 -0.000000000001 -348.466314052 22 1.0021 3.443974102579e+02 -1.578571827133e+03 4.990051224252e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221152685 LenY= 3221118019 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. 1.0021 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -348.395228430330 -348.425773089424 -0.030544659095 -348.459909173364 -0.034136083940 -348.465681582042 -0.005772408678 -348.466162113538 -0.000480531496 -348.466355536501 -0.000193422963 -348.466383884925 -0.000028348424 -348.466399189350 -0.000015304425 -348.466407944250 -0.000008754901 -348.466412638160 -0.000004693909 -348.466414492200 -0.000001854040 -348.466433547060 -0.000019054861 -348.466433730843 -0.000000183783 -348.466433742993 -0.000000012150 -348.466433747591 -0.000000004599 -348.466433749478 -0.000000001887 -348.466433750224 -0.000000000745 -348.466433750625 -0.000000000402 -348.466433750817 -0.000000000192 -348.466433750900 -0.000000000083 -348.466433750927 -0.000000000027 -348.466433750930 -0.000000000003 -348.466433751 22 1.0016 3.444025964090e+02 -1.579324877415e+03 4.993771018184e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221152685 LenY= 3221118019 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. 1.0016 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -348.390646781597 -348.422429316858 -0.031782535261 -348.459189280224 -0.036759963366 -348.465470321487 -0.006281041264 -348.466050146498 -0.000579825010 -348.466279563056 -0.000229416558 -348.466310745070 -0.000031182014 -348.466326161626 -0.000015416556 -348.466334942926 -0.000008781300 -348.466339665105 -0.000004722179 -348.466341764966 -0.000002099861 -348.466365191555 -0.000023426589 -348.466365374787 -0.000000183232 -348.466365387907 -0.000000013120 -348.466365392721 -0.000000004814 -348.466365394717 -0.000000001996 -348.466365395538 -0.000000000820 -348.466365396005 -0.000000000467 -348.466365396235 -0.000000000229 -348.466365396323 -0.000000000088 -348.466365396340 -0.000000000018 -348.466365396345 -0.000000000004 -348.466365396 22 1.0005 3.444005096335e+02 -1.579108964158e+03 4.992744719819e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221152685 LenY= 3221118019 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. 1.0005 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -348.396940835283 -348.427003791688 -0.030062956404 -348.460132019874 -0.033128228187 -348.465785615831 -0.005653595957 -348.466236044670 -0.000450428838 -348.466417884134 -0.000181839464 -348.466445444688 -0.000027560554 -348.466460605643 -0.000015160955 -348.466469330681 -0.000008725037 -348.466473979792 -0.000004649112 -348.466475740022 -0.000001760230 -348.466483512426 -0.000007772404 -348.466483692922 -0.000000180496 -348.466483705729 -0.000000012807 -348.466483710531 -0.000000004802 -348.466483712349 -0.000000001818 -348.466483713001 -0.000000000652 -348.466483713351 -0.000000000350 -348.466483713521 -0.000000000170 -348.466483713602 -0.000000000081 -348.466483713621 -0.000000000019 -348.466483713624 -0.000000000003 -348.466483714 22 1.0008 3.443981231664e+02 -1.579356442883e+03 4.993982887429e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221152685 LenY= 3221118019 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 1.0008 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -348.393497056851 -348.424556456761 -0.031059399910 -348.459625993899 -0.035069537138 -348.465673016912 -0.006047023013 -348.466190547039 -0.000517530127 -348.466400910138 -0.000210363099 -348.466430899698 -0.000029989559 -348.466446248268 -0.000015348570 -348.466455017144 -0.000008768876 -348.466459658349 -0.000004641204 -348.466461641649 -0.000001983301 -348.466464564691 -0.000002923042 -348.466464761822 -0.000000197130 -348.466464776547 -0.000000014725 -348.466464782149 -0.000000005602 -348.466464784157 -0.000000002008 -348.466464784883 -0.000000000726 -348.466464785305 -0.000000000421 -348.466464785507 -0.000000000203 -348.466464785598 -0.000000000090 -348.466464785619 -0.000000000021 -348.466464785615 0.000000000004 -348.466464786 22 0.9989 3.444081936693e+02 -1.580411512853e+03 4.999220235130e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221152685 LenY= 3221118019 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. 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