Gaussian 16 24-Apr-2024 Gaussian 16 25-Dec-2016 ES64L-G16RevA.03 17 17 (5D, 7F) def2SVP 72.0642 0 2 AuxInfo=1/0/N:1;2;5;9;10;14;3;4;6;7;8;11;12;13;15;16;17/rA:17nC0C0H0H0C0H0H0H0C0C0H0H0H0C0H0H0H0/rB:;;;;;;;;;;;;;;;;/rC:.2437,-1.184,.0236;-.3558,.1407,-.4678;-.2434,-1.5725,.9333;.1937,-1.9647,-.7471;.0806,1.2822,.3921;-.0353,1.154,1.4794;-.2497,2.2669,.049;-.7032,.2994,-1.4885;1.2769,.7468,-.2801;1.6704,-.6287,.2129;2.0654,-.6611,1.2443;2.4026,-1.1161,-.445;1.8204,1.3164,-1.0366;-2.4517,-.1938,.0595;-2.9643,.698,-.3118;-2.6867,-1.1239,-.467;-2.3842,-.2752,1.1483; /u/local/apps/gaussian/16_sse4/g16 /u/local/apps/gaussian/16_sse4/l1.exe "/work/2944681.1.pod_smp.q/Gau-29134.inp" -scrdir="/work/2944681.1.pod_smp.q/" nproc=8 mem=16GB #p irc=(calcfc,maxpoints=30,maxcycle=200,stepsize=3) uwb97xd def2svp 1/6=200,10=4,18=10,26=3,38=1,39=3,42=30,44=3,172=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//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=1,18=20,25=1/1,2,3,16 1/6=200,10=4,18=10,26=3,39=3,42=30,44=3/23(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 4/5=5,16=3,69=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=1,18=20,25=1/1,2,3,16 1/6=200,18=10,26=3,39=3,42=30,44=3/23(-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 Title Card Required 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 12 12 1 1 12 1 1 1 12 12 1 1 1 12 1 1 1 12.0000000 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 0 0 1 1 0 1 1 1 0 0 1 1 1 0 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 (Enter /u/local/apps/gaussian/16_sse4/l101.exe) Maximum points per path 30 Step size 0.030 bohr Integration scheme HPC Redo corrector integration Yes DWI Weight Power 2 Max correction cycles 200 Initial Hessian CalcFC Hessian evaluation All updating Hessian updating method Bofill 0.10000e-02 0.10000e-05 F 17 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. -10.28902 -0.97802 -0.82027 -0.77459 -0.73428 -0.66616 -0.62085 -0.59712 -0.52905 -0.52183 -0.48886 -0.48000 -0.46780 -0.45971 -0.42198 -0.41640 -0.39090 -0.34164 -0.23309 0.12917 0.15322 0.15752 0.17421 0.18597 0.20601 0.21215 0.21802 0.22515 0.23290 0.24418 0.26316 0.29253 0.30472 0.32381 0.34658 0.41404 0.47183 0.49822 0.51895 0.52335 0.55241 0.57027 0.57514 0.60941 0.62723 0.64587 0.67080 0.69486 0.70951 0.71364 0.72285 0.73452 0.74975 0.76257 0.76647 0.77138 0.78246 0.78700 0.79414 0.80238 0.80565 0.81581 0.83424 0.84747 0.90372 0.98024 1.02327 1.12384 1.14004 1.20438 1.26493 1.29053 1.31655 1.34256 1.42978 1.46929 1.53883 1.57713 1.59497 1.60372 1.68014 1.70396 1.73238 1.75411 1.79633 1.80073 1.80742 1.83948 1.84560 1.86679 1.87609 1.89496 1.90976 1.92232 1.95451 2.01031 2.01847 2.03240 2.04155 2.06544 2.10041 2.12541 2.15101 2.15621 2.16736 2.18537 2.24220 2.25956 2.32016 2.33527 2.35329 2.41105 2.47330 2.49833 2.50307 2.53933 2.55351 2.58346 2.60033 2.74352 2.78280 2.83107 2.86688 2.88233 2.91980 2.93251 2.96763 2.99625 3.00253 3.01458 3.03462 3.06684 3.24066 3.26692 -10.31774 -10.30236 -10.29813 -10.29602 -10.29473 -10.27875 -0.97235 -0.81852 -0.75987 -0.71426 -0.66199 -0.61553 -0.59469 -0.52662 -0.51607 -0.48183 -0.47169 -0.46457 -0.45339 -0.42029 -0.41299 -0.38802 -0.30095 0.02330 0.13150 0.15860 0.16762 0.18114 0.19342 0.20806 0.21355 0.21998 0.22791 0.23789 0.24920 0.26527 0.29516 0.30586 0.32521 0.35067 0.41623 0.47342 0.49931 0.52267 0.52584 0.56608 0.57907 0.59550 0.61432 0.63506 0.64804 0.67581 0.70057 0.71297 0.71718 0.72799 0.73805 0.75307 0.76381 0.77003 0.77700 0.78880 0.79014 0.79650 0.80827 0.81079 0.81909 0.83806 0.85023 0.90547 0.98277 1.03627 1.12660 1.14364 1.20871 1.26952 1.29228 1.33067 1.35662 1.43073 1.47262 1.53960 1.58000 1.59427 1.60835 1.68461 1.70627 1.73372 1.75969 1.79724 1.80274 1.80983 1.84565 1.85136 1.86898 1.87829 1.89632 1.91278 1.92540 1.95768 2.01354 2.02203 2.03563 2.04409 2.06849 2.10457 2.13500 2.16630 2.17433 2.18299 2.19915 2.24767 2.26129 2.32464 2.33520 2.35948 2.41367 2.48005 2.51813 2.52331 2.54271 2.55531 2.58429 2.60303 2.74527 2.78546 2.83190 2.87253 2.89580 2.92063 2.93674 2.96837 3.00158 3.01846 3.02638 3.03698 3.06846 3.24082 3.27040 0.4024 0.1072 -0.4009 0.5780 -41.8823 -38.3861 -38.1727 -0.8626 -0.1897 -0.2949 -2.4019 1.0943 1.3077 -0.8626 -0.1897 -0.2949 8.4559 1.9325 0.4659 -1.3374 0.0502 -3.3962 -0.2136 -0.0800 -2.9083 -0.5437 -575.2557 -241.8426 -98.2186 -7.8891 0.9864 -2.9691 -0.0758 0.1416 -0.6091 -130.3178 -104.8277 -56.7363 -1.0560 -1.4511 0.2925 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 72.0642 AuxInfo=1/0/N:1;2;5;9;10;14;3;4;6;7;8;11;12;13;15;16;17/rA:17nC0C0H0H0C0H0H0H0C0C0H0H0H0C0H0H0H0/rB:;;;;;;;;;;;;;;;;/rC:.223,-1.1837,.0251;-.1749,.1712,-.562;-.33,-1.4983,.9243;.1854,-2.0001,-.7094;.055,1.2669,.431;-.064,1.0733,1.5044;-.2751,2.2596,.1146;-.7894,.3196,-1.4505;1.2272,.7111,-.3201;1.6619,-.6395,.2458;2.0448,-.6375,1.2794;2.3965,-1.1441,-.3968;1.8297,1.3382,-.9814;-2.7215,-.2403,.1236;-3.0514,.7017,-.3124;-2.7321,-1.1529,-.4717;-2.4376,-.2797,1.1742; 0.000000 1.529356 0.000000 1.101529 2.240705 0.000000 1.098833 2.205967 1.785107 0.000000 2.489641 1.496419 2.835129 3.462745 0.000000 2.713798 2.257425 2.649627 3.795908 1.097182 0.000000 3.480279 2.197480 3.844548 4.363012 1.092959 1.839395 0.000000 2.337120 1.090416 3.025773 2.623044 2.269411 3.134538 2.545076 0.000000 2.172097 1.521733 2.975766 2.930434 1.498995 2.264312 2.200800 2.344707 0.000000 1.554185 2.164177 2.272871 2.223451 2.500135 2.737976 3.489110 3.131490 1.527549 0.000000 2.278293 2.995289 2.550849 3.044565 2.881939 2.724754 3.889947 4.049807 2.246285 1.102266 0.000000 2.214501 2.893035 3.050432 2.391516 3.461360 3.819153 4.357121 3.661012 2.194375 1.098774 1.786157 0.000000 3.155079 2.357093 4.042510 3.731161 2.269236 3.136128 2.545661 2.849128 1.092475 2.333492 3.010105 2.612427 0.000000 3.093473 2.669232 2.818295 3.498717 3.174125 3.270227 3.497766 2.554203 4.085841 4.403257 4.920456 5.223221 4.942279 0.000000 3.793463 2.935684 3.711532 4.234942 3.243721 3.516124 3.212001 2.560819 4.278594 4.932133 5.504383 5.752783 4.967695 1.089206 0.000000 2.996672 2.881085 2.799649 3.047320 3.799694 3.997408 4.245585 2.626725 4.378685 4.481692 5.113732 5.129160 5.222518 1.089604 1.888611 0.000000 3.035819 2.887497 2.447299 3.658976 3.026075 2.751980 3.499550 3.156611 4.079831 4.218689 4.497826 5.155980 5.047144 1.088992 1.884086 1.886329 0.000000 5.9733940 2.5693245 2.0669648 Grimme-D2 -0.0097836055 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= 145 145 145 145 145 MxSgAt= 17 MxSgA2= 17. 0 forward 72.0642 0 2 AuxInfo=1/0/N:1;2;5;9;10;14;3;4;6;7;8;11;12;13;15;16;17/rA:17nC0C0H0H0C0H0H0H0C0C0H0H0H0C0H0H0H0/rB:;;;;;;;;;;;;;;;;/rC:.2437,-1.184,.0236;-.3558,.1407,-.4678;-.2434,-1.5725,.9333;.1937,-1.9647,-.7471;.0806,1.2822,.3921;-.0353,1.154,1.4794;-.2497,2.2669,.049;-.7032,.2994,-1.4885;1.2769,.7468,-.2801;1.6704,-.6287,.2129;2.0654,-.6611,1.2443;2.4026,-1.1161,-.445;1.8204,1.3164,-1.0366;-2.4517,-.1938,.0595;-2.9643,.698,-.3118;-2.6867,-1.1239,-.467;-2.3842,-.2752,1.1483; 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 72.0642 AuxInfo=1/0/N:1;2;5;9;10;14;3;4;6;7;8;11;12;13;15;16;17/rA:17nC0C0H0H0C0H0H0H0C0C0H0H0H0C0H0H0H0/rB:;;;;;;;;;;;;;;;;/rC:.2437,-1.184,.0236;-.3558,.1407,-.4678;-.2434,-1.5725,.9333;.1937,-1.9647,-.7471;.0806,1.2822,.3921;-.0353,1.154,1.4794;-.2497,2.2669,.049;-.7032,.2995,-1.4885;1.2768,.7467,-.2801;1.6704,-.6287,.2129;2.0654,-.6611,1.2443;2.4026,-1.1161,-.445;1.8204,1.3164,-1.0366;-2.4517,-.1938,.0595;-2.9643,.6981,-.3118;-2.6867,-1.1239,-.467;-2.3842,-.2752,1.1483; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 17 17 17 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 -0.0097744856 1 forward 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 72.0642 AuxInfo=1/0/N:1;2;5;9;10;14;3;4;6;7;8;11;12;13;15;16;17/rA:17nC0C0H0H0C0H0H0H0C0C0H0H0H0C0H0H0H0/rB:;;;;;;;;;;;;;;;;/rC:.2105,-1.1954,.0275;-.3989,.1268,-.4607;-.2752,-1.5842,.9378;.1601,-1.9764,-.7429;.0481,1.2697,.3946;-.0678,1.1414,1.4821;-.2828,2.2547,.0527;-.7288,.2877,-1.4873;1.2475,.7369,-.2739;1.637,-.6401,.2164;2.0311,-.673,1.2483;2.3698,-1.1276,-.4407;1.7885,1.3044,-1.0336;-2.4801,-.2048,.0625;-2.9982,.6852,-.3068;-2.7217,-1.135,-.4616;-2.419,-.2871,1.152; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 17 17 17 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 -0.0097653883 2 forward 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 72.0642 AuxInfo=1/0/N:1;2;5;9;10;14;3;4;6;7;8;11;12;13;15;16;17/rA:17nC0C0H0H0C0H0H0H0C0C0H0H0H0C0H0H0H0/rB:;;;;;;;;;;;;;;;;/rC:.2104,-1.1951,.0271;-.4088,.1247,-.458;-.2738,-1.584,.9379;.1599,-1.9765,-.743;.0487,1.2689,.3928;-.0669,1.1404,1.4805;-.2827,2.2543,.0521;-.721,.2876,-1.4902;1.2515,.7387,-.2719;1.6369,-.6397,.2158;2.03,-.6732,1.248;2.3702,-1.1275,-.4406;1.79,1.3042,-1.0348;-2.4753,-.204,.0612;-2.9989,.6841,-.3061;-2.7232,-1.1343,-.4606;-2.4206,-.2873,1.1514; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 17 17 17 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 -0.0097563226 3 forward 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 72.0642 AuxInfo=1/0/N:1;2;5;9;10;14;3;4;6;7;8;11;12;13;15;16;17/rA:17nC0C0H0H0C0H0H0H0C0C0H0H0H0C0H0H0H0/rB:;;;;;;;;;;;;;;;;/rC:.2104,-1.1948,.0267;-.4186,.1225,-.4553;-.2724,-1.5838,.938;.1596,-1.9765,-.743;.0493,1.268,.391;-.066,1.1393,1.4789;-.2826,2.2538,.0516;-.7132,.2875,-1.4926;1.2555,.7406,-.2701;1.6368,-.6394,.215;2.0288,-.6733,1.2478;2.3706,-1.1274,-.4405;1.7916,1.3039,-1.0359;-2.4705,-.2033,.0599;-2.9994,.683,-.3055;-2.7248,-1.1337,-.4595;-2.4221,-.2875,1.1508; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 17 17 17 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 -0.0097472752 4 forward 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 72.0642 AuxInfo=1/0/N:1;2;5;9;10;14;3;4;6;7;8;11;12;13;15;16;17/rA:17nC0C0H0H0C0H0H0H0C0C0H0H0H0C0H0H0H0/rB:;;;;;;;;;;;;;;;;/rC:.2103,-1.1945,.0263;-.4285,.1203,-.4526;-.271,-1.5836,.9382;.1592,-1.9765,-.743;.0498,1.2672,.3892;-.065,1.1383,1.4773;-.2825,2.2533,.0511;-.7053,.2875,-1.4948;1.2596,.7424,-.2682;1.6367,-.639,.2143;2.0276,-.6734,1.2475;2.3711,-1.1273,-.4403;1.7932,1.3037,-1.0369;-2.4658,-.2026,.0586;-2.9999,.6818,-.3048;-2.7263,-1.133,-.4585;-2.4236,-.2877,1.1501; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 17 17 17 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 -0.0097382655 5 forward 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 72.0642 AuxInfo=1/0/N:1;2;5;9;10;14;3;4;6;7;8;11;12;13;15;16;17/rA:17nC0C0H0H0C0H0H0H0C0C0H0H0H0C0H0H0H0/rB:;;;;;;;;;;;;;;;;/rC:.2102,-1.1942,.0258;-.4383,.118,-.4499;-.2696,-1.5834,.9383;.1589,-1.9766,-.7431;.0503,1.2663,.3875;-.0639,1.1372,1.4757;-.2824,2.2529,.0506;-.6976,.2873,-1.4966;1.2637,.7442,-.2664;1.6366,-.6386,.2136;2.0264,-.6735,1.2473;2.3715,-1.1272,-.4402;1.795,1.3036,-1.0379;-2.461,-.2018,.0573;-3.0002,.6808,-.3042;-2.7278,-1.1322,-.4574;-2.4251,-.2879,1.1494; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 17 17 17 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 -0.0097293104 6 forward 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 72.0642 AuxInfo=1/0/N:1;2;5;9;10;14;3;4;6;7;8;11;12;13;15;16;17/rA:17nC0C0H0H0C0H0H0H0C0C0H0H0H0C0H0H0H0/rB:;;;;;;;;;;;;;;;;/rC:.2101,-1.1938,.0254;-.4481,.1158,-.4472;-.2682,-1.5832,.9385;.1585,-1.9767,-.7431;.0508,1.2655,.3857;-.0628,1.1362,1.4742;-.2824,2.2524,.0502;-.69,.2871,-1.4982;1.2679,.746,-.2646;1.6365,-.6382,.2129;2.0251,-.6736,1.247;2.372,-1.1272,-.44;1.7968,1.3034,-1.0388;-2.4562,-.2011,.056;-3.0005,.6797,-.3036;-2.7291,-1.1315,-.4564;-2.4264,-.2881,1.1486; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 17 17 17 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 -0.0097204291 7 forward 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 72.0642 AuxInfo=1/0/N:1;2;5;9;10;14;3;4;6;7;8;11;12;13;15;16;17/rA:17nC0C0H0H0C0H0H0H0C0C0H0H0H0C0H0H0H0/rB:;;;;;;;;;;;;;;;;/rC:.2099,-1.1935,.025;-.458,.1136,-.4445;-.2668,-1.583,.9387;.1582,-1.9767,-.7431;.0513,1.2645,.3839;-.0617,1.1353,1.4726;-.2823,2.252,.0497;-.6825,.2869,-1.4996;1.2721,.7479,-.2628;1.6364,-.6377,.2122;2.0237,-.6737,1.2468;2.3725,-1.1271,-.4398;1.7987,1.3033,-1.0397;-2.4515,-.2004,.0547;-3.0006,.6786,-.303;-2.7304,-1.1306,-.4554;-2.4277,-.2883,1.1478; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 17 17 17 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 -0.0097116395 8 forward 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 72.0642 AuxInfo=1/0/N:1;2;5;9;10;14;3;4;6;7;8;11;12;13;15;16;17/rA:17nC0C0H0H0C0H0H0H0C0C0H0H0H0C0H0H0H0/rB:;;;;;;;;;;;;;;;;/rC:.2097,-1.1931,.0246;-.4678,.1113,-.4418;-.2653,-1.5829,.9389;.1578,-1.9768,-.7431;.0517,1.2636,.3822;-.0604,1.1344,1.4711;-.2822,2.2515,.0492;-.6752,.2866,-1.5006;1.2763,.7497,-.261;1.6363,-.6373,.2114;2.0224,-.6739,1.2465;2.3729,-1.127,-.4397;1.8006,1.3032,-1.0405;-2.4467,-.1997,.0534;-3.0006,.6776,-.3025;-2.7315,-1.1298,-.4544;-2.4288,-.2884,1.1469; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 17 17 17 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 -0.0097029611 9 forward 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 72.0642 AuxInfo=1/0/N:1;2;5;9;10;14;3;4;6;7;8;11;12;13;15;16;17/rA:17nC0C0H0H0C0H0H0H0C0C0H0H0H0C0H0H0H0/rB:;;;;;;;;;;;;;;;;/rC:.2094,-1.1928,.0242;-.4776,.1091,-.4391;-.2638,-1.5828,.9391;.1574,-1.9769,-.7431;.052,1.2626,.3803;-.0592,1.1335,1.4695;-.2821,2.251,.0488;-.6682,.2862,-1.5013;1.2806,.7516,-.2592;1.6362,-.6368,.2106;2.0209,-.674,1.2463;2.3734,-1.127,-.4395;1.8026,1.3031,-1.0413;-2.4419,-.199,.0521;-3.0005,.6765,-.3019;-2.7325,-1.1289,-.4535;-2.4299,-.2885,1.146; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 17 17 17 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 -0.0096944144 10 forward 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 72.0642 AuxInfo=1/0/N:1;2;5;9;10;14;3;4;6;7;8;11;12;13;15;16;17/rA:17nC0C0H0H0C0H0H0H0C0C0H0H0H0C0H0H0H0/rB:;;;;;;;;;;;;;;;;/rC:.2092,-1.1924,.0238;-.4873,.1068,-.4364;-.2623,-1.5828,.9394;.157,-1.977,-.7431;.0524,1.2616,.3785;-.0578,1.1327,1.468;-.2821,2.2505,.0483;-.6614,.2857,-1.5017;1.2848,.7534,-.2573;1.6361,-.6363,.2099;2.0195,-.6742,1.246;2.3738,-1.127,-.4393;1.8047,1.3031,-1.0421;-2.437,-.1982,.0507;-3.0002,.6755,-.3015;-2.7333,-1.128,-.4526;-2.4308,-.2886,1.1451; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 17 17 17 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 -0.0096860203 11 forward 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 72.0642 AuxInfo=1/0/N:1;2;5;9;10;14;3;4;6;7;8;11;12;13;15;16;17/rA:17nC0C0H0H0C0H0H0H0C0C0H0H0H0C0H0H0H0/rB:;;;;;;;;;;;;;;;;/rC:.2088,-1.192,.0234;-.4971,.1046,-.4336;-.2607,-1.5829,.9397;.1565,-1.9771,-.7431;.0527,1.2605,.3767;-.0564,1.1319,1.4665;-.282,2.25,.0478;-.655,.285,-1.5018;1.2891,.7553,-.2555;1.6359,-.6358,.2091;2.018,-.6744,1.2457;2.3742,-1.1269,-.4391;1.8068,1.3031,-1.0428;-2.4322,-.1975,.0494;-2.9997,.6745,-.3011;-2.7339,-1.1271,-.4518;-2.4316,-.2887,1.1441; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 17 17 17 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 -0.0096777991 12 forward 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 72.0642 AuxInfo=1/0/N:1;2;5;9;10;14;3;4;6;7;8;11;12;13;15;16;17/rA:17nC0C0H0H0C0H0H0H0C0C0H0H0H0C0H0H0H0/rB:;;;;;;;;;;;;;;;;/rC:.2085,-1.1916,.023;-.5068,.1023,-.4309;-.259,-1.583,.94;.1561,-1.9772,-.7431;.0529,1.2594,.3748;-.055,1.1313,1.465;-.2819,2.2495,.0474;-.6489,.2843,-1.5016;1.2934,.7572,-.2536;1.6358,-.6353,.2083;2.0164,-.6746,1.2454;2.3746,-1.1269,-.439;1.8089,1.3031,-1.0435;-2.4272,-.1967,.0481;-2.999,.6736,-.3007;-2.7344,-1.1261,-.451;-2.4323,-.2887,1.143; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 17 17 17 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 -0.0096697714 13 forward 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 72.0642 AuxInfo=1/0/N:1;2;5;9;10;14;3;4;6;7;8;11;12;13;15;16;17/rA:17nC0C0H0H0C0H0H0H0C0C0H0H0H0C0H0H0H0/rB:;;;;;;;;;;;;;;;;/rC:.208,-1.1912,.0226;-.5165,.1001,-.4281;-.2573,-1.5832,.9404;.1556,-1.9772,-.743;.0532,1.2583,.3729;-.0535,1.1307,1.4634;-.2818,2.2489,.0469;-.6432,.2834,-1.5012;1.2976,.7591,-.2518;1.6356,-.6348,.2074;2.0149,-.6748,1.2451;2.375,-1.1269,-.4388;1.8111,1.3031,-1.0442;-2.4223,-.196,.0467;-2.9982,.6727,-.3003;-2.7346,-1.125,-.4502;-2.4328,-.2887,1.1419; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 17 17 17 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 -0.0096619580 14 forward 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 72.0642 AuxInfo=1/0/N:1;2;5;9;10;14;3;4;6;7;8;11;12;13;15;16;17/rA:17nC0C0H0H0C0H0H0H0C0C0H0H0H0C0H0H0H0/rB:;;;;;;;;;;;;;;;;/rC:.2076,-1.1908,.0222;-.5261,.0979,-.4253;-.2555,-1.5836,.9408;.1551,-1.9773,-.743;.0534,1.2571,.3709;-.052,1.1301,1.4619;-.2817,2.2484,.0464;-.638,.2824,-1.5005;1.3019,.7611,-.2499;1.6354,-.6342,.2066;2.0133,-.6751,1.2448;2.3753,-1.127,-.4386;1.8133,1.3031,-1.0448;-2.4173,-.1952,.0454;-2.9971,.6718,-.3001;-2.7346,-1.124,-.4496;-2.4331,-.2887,1.1407; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 17 17 17 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 -0.0096543805 15 forward 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 72.0642 AuxInfo=1/0/N:1;2;5;9;10;14;3;4;6;7;8;11;12;13;15;16;17/rA:17nC0C0H0H0C0H0H0H0C0C0H0H0H0C0H0H0H0/rB:;;;;;;;;;;;;;;;;/rC:.2071,-1.1904,.0218;-.5357,.0956,-.4225;-.2536,-1.584,.9413;.1546,-1.9773,-.743;.0536,1.2558,.369;-.0504,1.1297,1.4604;-.2816,2.2478,.0459;-.6331,.2813,-1.4995;1.3061,.763,-.248;1.6352,-.6337,.2058;2.0116,-.6755,1.2445;2.3757,-1.127,-.4385;1.8155,1.3031,-1.0454;-2.4122,-.1944,.044;-2.9959,.671,-.2999;-2.7344,-1.1228,-.449;-2.4333,-.2887,1.1395; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 17 17 17 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 -0.0096470607 16 forward 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 72.0642 AuxInfo=1/0/N:1;2;5;9;10;14;3;4;6;7;8;11;12;13;15;16;17/rA:17nC0C0H0H0C0H0H0H0C0C0H0H0H0C0H0H0H0/rB:;;;;;;;;;;;;;;;;/rC:.2065,-1.19,.0214;-.5453,.0934,-.4197;-.2517,-1.5845,.9417;.1541,-1.9774,-.743;.0537,1.2546,.367;-.0488,1.1293,1.4588;-.2815,2.2471,.0454;-.6287,.28,-1.4983;1.3103,.765,-.2461;1.635,-.6331,.2049;2.01,-.6758,1.2441;2.3759,-1.1271,-.4383;1.8177,1.3031,-1.0461;-2.407,-.1937,.0427;-2.9944,.6702,-.2997;-2.734,-1.1217,-.4484;-2.4333,-.2886,1.1382; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 17 17 17 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 -0.0096400207 17 forward 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 72.0642 AuxInfo=1/0/N:1;2;5;9;10;14;3;4;6;7;8;11;12;13;15;16;17/rA:17nC0C0H0H0C0H0H0H0C0C0H0H0H0C0H0H0H0/rB:;;;;;;;;;;;;;;;;/rC:.2059,-1.1896,.0211;-.5548,.0912,-.4169;-.2497,-1.5852,.9422;.1536,-1.9774,-.743;.0538,1.2532,.365;-.0472,1.129,1.4572;-.2814,2.2465,.0448;-.6248,.2786,-1.4969;1.3145,.7669,-.2441;1.6348,-.6325,.204;2.0083,-.6762,1.2437;2.3762,-1.1271,-.4382;1.82,1.3031,-1.0467;-2.4018,-.1928,.0413;-2.9928,.6694,-.2996;-2.7334,-1.1205,-.448;-2.4332,-.2885,1.1369; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 17 17 17 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 -0.0096332831 18 forward 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 72.0642 AuxInfo=1/0/N:1;2;5;9;10;14;3;4;6;7;8;11;12;13;15;16;17/rA:17nC0C0H0H0C0H0H0H0C0C0H0H0H0C0H0H0H0/rB:;;;;;;;;;;;;;;;;/rC:.2052,-1.1891,.0207;-.5643,.089,-.414;-.2476,-1.5859,.9427;.153,-1.9774,-.743;.0539,1.2519,.363;-.0455,1.1287,1.4557;-.2813,2.2458,.0442;-.6214,.2771,-1.4952;1.3186,.7689,-.2421;1.6345,-.6319,.2031;2.0066,-.6767,1.2433;2.3764,-1.1272,-.4381;1.8222,1.3031,-1.0473;-2.3965,-.192,.0399;-2.9909,.6687,-.2996;-2.7325,-1.1193,-.4476;-2.4328,-.2883,1.1355; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 17 17 17 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 -0.0096268715 19 forward 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 72.0642 AuxInfo=1/0/N:1;2;5;9;10;14;3;4;6;7;8;11;12;13;15;16;17/rA:17nC0C0H0H0C0H0H0H0C0C0H0H0H0C0H0H0H0/rB:;;;;;;;;;;;;;;;;/rC:.2045,-1.1887,.0204;-.5737,.0868,-.4112;-.2454,-1.5868,.9433;.1524,-1.9774,-.743;.054,1.2505,.3609;-.0439,1.1285,1.4541;-.2812,2.2451,.0436;-.6185,.2754,-1.4934;1.3227,.771,-.2401;1.6342,-.6313,.2022;2.0048,-.6771,1.2429;2.3765,-1.1273,-.438;1.8244,1.303,-1.0478;-2.3912,-.1912,.0385;-2.9888,.6681,-.2996;-2.7314,-1.1181,-.4473;-2.4323,-.2882,1.1341; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 17 17 17 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 -0.0096208099 20 forward 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 72.0642 AuxInfo=1/0/N:1;2;5;9;10;14;3;4;6;7;8;11;12;13;15;16;17/rA:17nC0C0H0H0C0H0H0H0C0C0H0H0H0C0H0H0H0/rB:;;;;;;;;;;;;;;;;/rC:.2037,-1.1883,.0201;-.583,.0846,-.4083;-.2432,-1.5877,.9439;.1517,-1.9774,-.743;.054,1.2491,.3589;-.0422,1.1284,1.4525;-.2811,2.2443,.043;-.6161,.2736,-1.4914;1.3268,.773,-.2381;1.6339,-.6307,.2012;2.0031,-.6776,1.2425;2.3766,-1.1274,-.438;1.8266,1.303,-1.0484;-2.3857,-.1904,.0371;-2.9865,.6675,-.2997;-2.7301,-1.1168,-.447;-2.4317,-.288,1.1326; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 17 17 17 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 -0.0096151232 21 forward 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 72.0642 AuxInfo=1/0/N:1;2;5;9;10;14;3;4;6;7;8;11;12;13;15;16;17/rA:17nC0C0H0H0C0H0H0H0C0C0H0H0H0C0H0H0H0/rB:;;;;;;;;;;;;;;;;/rC:.2029,-1.1879,.0197;-.5923,.0824,-.4054;-.2409,-1.5888,.9445;.1511,-1.9774,-.7431;.054,1.2476,.3568;-.0405,1.1284,1.4509;-.281,2.2435,.0423;-.6143,.2716,-1.4892;1.3308,.775,-.2361;1.6335,-.6301,.2003;2.0013,-.6782,1.242;2.3767,-1.1275,-.4379;1.8288,1.303,-1.0489;-2.3802,-.1895,.0357;-2.9839,.667,-.2999;-2.7285,-1.1155,-.4469;-2.4309,-.2878,1.1312; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 17 17 17 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 -0.0096098364 22 forward 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 72.0642 AuxInfo=1/0/N:1;2;5;9;10;14;3;4;6;7;8;11;12;13;15;16;17/rA:17nC0C0H0H0C0H0H0H0C0C0H0H0H0C0H0H0H0/rB:;;;;;;;;;;;;;;;;/rC:.202,-1.1874,.0194;-.6015,.0802,-.4025;-.2386,-1.59,.9451;.1504,-1.9773,-.7431;.0539,1.2461,.3547;-.0388,1.1284,1.4493;-.281,2.2427,.0415;-.613,.2696,-1.4869;1.3348,.7771,-.234;1.6332,-.6295,.1993;1.9994,-.6788,1.2415;2.3767,-1.1276,-.4379;1.831,1.303,-1.0493;-2.3745,-.1886,.0343;-2.9812,.6665,-.3001;-2.7267,-1.1141,-.4468;-2.4299,-.2875,1.1296; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 17 17 17 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 -0.0096049751 23 forward 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 72.0642 AuxInfo=1/0/N:1;2;5;9;10;14;3;4;6;7;8;11;12;13;15;16;17/rA:17nC0C0H0H0C0H0H0H0C0C0H0H0H0C0H0H0H0/rB:;;;;;;;;;;;;;;;;/rC:.2011,-1.187,.0192;-.6106,.078,-.3995;-.2361,-1.5912,.9457;.1497,-1.9772,-.7432;.0538,1.2446,.3525;-.0371,1.1285,1.4477;-.2809,2.2418,.0407;-.6122,.2674,-1.4845;1.3387,.7792,-.2319;1.6328,-.6288,.1983;1.9976,-.6794,1.241;2.3766,-1.1278,-.438;1.8332,1.303,-1.0498;-2.3688,-.1877,.0329;-2.9782,.6661,-.3004;-2.7247,-1.1128,-.4468;-2.4288,-.2873,1.1281; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 17 17 17 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 -0.0096005655 24 forward 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 72.0642 AuxInfo=1/0/N:1;2;5;9;10;14;3;4;6;7;8;11;12;13;15;16;17/rA:17nC0C0H0H0C0H0H0H0C0C0H0H0H0C0H0H0H0/rB:;;;;;;;;;;;;;;;;/rC:.2001,-1.1866,.0189;-.6196,.0758,-.3966;-.2337,-1.5926,.9463;.1489,-1.9771,-.7432;.0537,1.243,.3504;-.0355,1.1287,1.446;-.2809,2.2409,.0399;-.612,.265,-1.4819;1.3426,.7812,-.2298;1.6323,-.6282,.1973;1.9957,-.6801,1.2404;2.3765,-1.1279,-.438;1.8353,1.3029,-1.0502;-2.363,-.1868,.0314;-2.975,.6658,-.3008;-2.7224,-1.1114,-.447;-2.4275,-.287,1.1265; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 17 17 17 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 -0.0095966345 25 forward 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 72.0642 AuxInfo=1/0/N:1;2;5;9;10;14;3;4;6;7;8;11;12;13;15;16;17/rA:17nC0C0H0H0C0H0H0H0C0C0H0H0H0C0H0H0H0/rB:;;;;;;;;;;;;;;;;/rC:.1991,-1.1862,.0186;-.6285,.0736,-.3936;-.2311,-1.5941,.947;.1481,-1.9769,-.7433;.0535,1.2414,.3482;-.0338,1.1289,1.4443;-.2809,2.2399,.039;-.6123,.2626,-1.4793;1.3464,.7833,-.2276;1.6319,-.6275,.1963;1.9939,-.6809,1.2398;2.3764,-1.128,-.4381;1.8375,1.3029,-1.0505;-2.3571,-.1859,.03;-2.9715,.6655,-.3013;-2.7198,-1.1099,-.4472;-2.4261,-.2867,1.1249; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 17 17 17 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 -0.0095932091 26 forward 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 72.0642 AuxInfo=1/0/N:1;2;5;9;10;14;3;4;6;7;8;11;12;13;15;16;17/rA:17nC0C0H0H0C0H0H0H0C0C0H0H0H0C0H0H0H0/rB:;;;;;;;;;;;;;;;;/rC:.198,-1.1858,.0184;-.6373,.0714,-.3906;-.2285,-1.5956,.9477;.1472,-1.9768,-.7435;.0533,1.2398,.346;-.0322,1.1292,1.4426;-.2809,2.2389,.038;-.6131,.26,-1.4766;1.3501,.7855,-.2254;1.6314,-.6268,.1952;1.992,-.6816,1.2392;2.3762,-1.1281,-.4383;1.8396,1.3029,-1.0509;-2.3512,-.1849,.0286;-2.9678,.6653,-.3018;-2.7171,-1.1085,-.4474;-2.4245,-.2863,1.1233; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 17 17 17 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 -0.0095903167 27 forward 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 72.0642 AuxInfo=1/0/N:1;2;5;9;10;14;3;4;6;7;8;11;12;13;15;16;17/rA:17nC0C0H0H0C0H0H0H0C0C0H0H0H0C0H0H0H0/rB:;;;;;;;;;;;;;;;;/rC:.1968,-1.1854,.0182;-.646,.0692,-.3876;-.2259,-1.5973,.9484;.1463,-1.9766,-.7436;.0531,1.2382,.3438;-.0306,1.1295,1.4409;-.2809,2.2378,.0369;-.6145,.2573,-1.4738;1.3539,.7876,-.2232;1.6308,-.6261,.1941;1.9901,-.6825,1.2385;2.3759,-1.1282,-.4385;1.8417,1.3029,-1.0511;-2.3451,-.184,.0272;-2.9638,.6652,-.3024;-2.714,-1.107,-.4478;-2.4228,-.286,1.1217; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 17 17 17 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 -0.0095879845 28 forward 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 72.0642 AuxInfo=1/0/N:1;2;5;9;10;14;3;4;6;7;8;11;12;13;15;16;17/rA:17nC0C0H0H0C0H0H0H0C0C0H0H0H0C0H0H0H0/rB:;;;;;;;;;;;;;;;;/rC:.1955,-1.185,.018;-.6545,.067,-.3846;-.2232,-1.599,.949;.1453,-1.9763,-.7438;.0528,1.2365,.3415;-.029,1.1299,1.4392;-.281,2.2367,.0358;-.6163,.2545,-1.471;1.3575,.7897,-.221;1.6302,-.6254,.193;1.9881,-.6834,1.2378;2.3755,-1.1283,-.4388;1.8438,1.3029,-1.0513;-2.339,-.183,.0258;-2.9596,.6652,-.3031;-2.7108,-1.1055,-.4483;-2.421,-.2856,1.12; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 17 17 17 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 -0.0095862399 29 forward 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 72.0642 AuxInfo=1/0/N:1;2;5;9;10;14;3;4;6;7;8;11;12;13;15;16;17/rA:17nC0C0H0H0C0H0H0H0C0C0H0H0H0C0H0H0H0/rB:;;;;;;;;;;;;;;;;/rC:.1942,-1.1846,.0178;-.663,.0649,-.3816;-.2205,-1.6009,.9497;.1443,-1.9761,-.7439;.0524,1.2348,.3392;-.0275,1.1304,1.4374;-.2812,2.2356,.0345;-.6187,.2515,-1.4682;1.3611,.7919,-.2187;1.6296,-.6247,.1919;1.9862,-.6843,1.237;2.3751,-1.1284,-.4391;1.8459,1.3029,-1.0514;-2.3327,-.182,.0244;-2.9552,.6652,-.3038;-2.7073,-1.1039,-.4489;-2.419,-.2852,1.1184; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 17 17 17 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 -0.0095851094 30 forward 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 72.0642 AuxInfo=1/0/N:1;2;5;9;10;14;3;4;6;7;8;11;12;13;15;16;17/rA:17nC0C0H0H0C0H0H0H0C0C0H0H0H0C0H0H0H0/rB:;;;;;;;;;;;;;;;;/rC:.1929,-1.1843,.0176;-.6712,.0627,-.3786;-.2178,-1.6028,.9504;.1431,-1.9758,-.7442;.052,1.2331,.3369;-.026,1.1309,1.4356;-.2814,2.2344,.0331;-.6215,.2485,-1.4653;1.3647,.7941,-.2164;1.6289,-.624,.1907;1.9842,-.6853,1.2362;2.3745,-1.1285,-.4395;1.848,1.303,-1.0514;-2.3264,-.181,.0231;-2.9505,.6653,-.3047;-2.7035,-1.1023,-.4495;-2.4169,-.2848,1.1167; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 17 17 17 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 -0.0097926124 1 reverse 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 72.0642 AuxInfo=1/0/N:1;2;5;9;10;14;3;4;6;7;8;11;12;13;15;16;17/rA:17nC0C0H0H0C0H0H0H0C0C0H0H0H0C0H0H0H0/rB:;;;;;;;;;;;;;;;;/rC:.2104,-1.1959,.0283;-.3792,.1312,-.4662;-.2781,-1.5842,.9375;.1607,-1.9765,-.7427;.0467,1.2713,.3982;-.0694,1.1433,1.4853;-.2831,2.2557,.0538;-.7441,.2879,-1.4812;1.2397,.7332,-.2778;1.6373,-.6408,.2178;2.0332,-.6726,1.2488;2.369,-1.1279,-.4408;1.7857,1.305,-1.0311;-2.4897,-.2062,.0651;-2.9969,.6875,-.3082;-2.7183,-1.1362,-.4638;-2.4159,-.2866,1.1532; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 17 17 17 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 -0.0098015858 2 reverse 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 72.0642 AuxInfo=1/0/N:1;2;5;9;10;14;3;4;6;7;8;11;12;13;15;16;17/rA:17nC0C0H0H0C0H0H0H0C0C0H0H0H0C0H0H0H0/rB:;;;;;;;;;;;;;;;;/rC:.2104,-1.1962,.0287;-.3694,.1333,-.469;-.2796,-1.584,.9374;.161,-1.9765,-.7426;.046,1.2721,.4001;-.0701,1.1443,1.487;-.2834,2.2561,.0545;-.7515,.288,-1.4779;1.2359,.7314,-.2798;1.6375,-.6411,.2186;2.0342,-.6723,1.2491;2.3687,-1.1279,-.4408;1.7844,1.3054,-1.0298;-2.4946,-.207,.0665;-2.9963,.6886,-.3089;-2.7165,-1.1369,-.4648;-2.4144,-.2864,1.1538; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 17 17 17 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 -0.0098105134 3 reverse 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 72.0642 AuxInfo=1/0/N:1;2;5;9;10;14;3;4;6;7;8;11;12;13;15;16;17/rA:17nC0C0H0H0C0H0H0H0C0C0H0H0H0C0H0H0H0/rB:;;;;;;;;;;;;;;;;/rC:.2103,-1.1964,.0291;-.3596,.1354,-.4719;-.2812,-1.5838,.9372;.1612,-1.9766,-.7424;.0452,1.2729,.402;-.0708,1.1451,1.4887;-.2836,2.2566,.0551;-.7586,.2882,-1.4743;1.2322,.7295,-.2818;1.6376,-.6414,.2193;2.0352,-.672,1.2494;2.3684,-1.128,-.4407;1.7831,1.3058,-1.0285;-2.4996,-.2078,.0678;-2.9957,.6897,-.3096;-2.7148,-1.1375,-.4658;-2.4129,-.2862,1.1544; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 17 17 17 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 -0.0098193528 4 reverse 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 72.0642 AuxInfo=1/0/N:1;2;5;9;10;14;3;4;6;7;8;11;12;13;15;16;17/rA:17nC0C0H0H0C0H0H0H0C0C0H0H0H0C0H0H0H0/rB:;;;;;;;;;;;;;;;;/rC:.2102,-1.1966,.0295;-.3498,.1374,-.4748;-.2828,-1.5833,.937;.1615,-1.9768,-.7421;.0445,1.2737,.4039;-.0714,1.1458,1.4904;-.2839,2.2571,.0559;-.7655,.2885,-1.4706;1.2285,.7277,-.2839;1.6378,-.6416,.22;2.0361,-.6715,1.2497;2.3682,-1.1282,-.4406;1.782,1.3062,-1.0271;-2.5046,-.2086,.0692;-2.9951,.6908,-.3102;-2.7131,-1.1381,-.4668;-2.4114,-.2859,1.155; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 17 17 17 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 -0.0098280850 5 reverse 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 72.0642 AuxInfo=1/0/N:1;2;5;9;10;14;3;4;6;7;8;11;12;13;15;16;17/rA:17nC0C0H0H0C0H0H0H0C0C0H0H0H0C0H0H0H0/rB:;;;;;;;;;;;;;;;;/rC:.2102,-1.1968,.0299;-.34,.1395,-.4777;-.2845,-1.5827,.9369;.1617,-1.9769,-.7419;.0437,1.2745,.4058;-.072,1.1464,1.492;-.2842,2.2575,.0567;-.772,.2888,-1.4668;1.225,.7258,-.286;1.6381,-.6419,.2207;2.037,-.671,1.25;2.368,-1.1283,-.4405;1.7809,1.3066,-1.0257;-2.5098,-.2094,.0706;-2.9946,.6919,-.3109;-2.7115,-1.1387,-.4678;-2.41,-.2857,1.1555; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 17 17 17 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 -0.0098366901 6 reverse 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 72.0642 AuxInfo=1/0/N:1;2;5;9;10;14;3;4;6;7;8;11;12;13;15;16;17/rA:17nC0C0H0H0C0H0H0H0C0C0H0H0H0C0H0H0H0/rB:;;;;;;;;;;;;;;;;/rC:.2101,-1.197,.0303;-.3303,.1415,-.4807;-.2863,-1.5819,.9367;.1619,-1.9771,-.7415;.043,1.2752,.4077;-.0726,1.1468,1.4937;-.2845,2.258,.0575;-.7782,.2893,-1.4629;1.2216,.724,-.2881;1.6383,-.6422,.2214;2.0378,-.6704,1.2504;2.3679,-1.1284,-.4403;1.78,1.3071,-1.0243;-2.5151,-.2102,.072;-2.9941,.693,-.3115;-2.7099,-1.1393,-.4688;-2.4086,-.2854,1.1561; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 17 17 17 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 -0.0098451411 7 reverse 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 72.0642 AuxInfo=1/0/N:1;2;5;9;10;14;3;4;6;7;8;11;12;13;15;16;17/rA:17nC0C0H0H0C0H0H0H0C0C0H0H0H0C0H0H0H0/rB:;;;;;;;;;;;;;;;;/rC:.21,-1.1972,.0306;-.3206,.1435,-.4837;-.2882,-1.5809,.9365;.1622,-1.9774,-.7411;.0422,1.276,.4097;-.0731,1.1471,1.4954;-.2849,2.2585,.0585;-.784,.2898,-1.4589;1.2183,.7222,-.2903;1.6386,-.6424,.2222;2.0387,-.6697,1.2508;2.3679,-1.1286,-.44;1.7791,1.3076,-1.0229;-2.5205,-.211,.0735;-2.9936,.6941,-.3122;-2.7084,-1.1398,-.4698;-2.4072,-.2852,1.1567; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 17 17 17 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 -0.0098534087 8 reverse 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 72.0642 AuxInfo=1/0/N:1;2;5;9;10;14;3;4;6;7;8;11;12;13;15;16;17/rA:17nC0C0H0H0C0H0H0H0C0C0H0H0H0C0H0H0H0/rB:;;;;;;;;;;;;;;;;/rC:.21,-1.1973,.031;-.311,.1455,-.4868;-.2902,-1.5797,.9363;.1624,-1.9778,-.7406;.0415,1.2767,.4117;-.0736,1.1472,1.4972;-.2853,2.2589,.0596;-.7893,.2904,-1.455;1.2152,.7204,-.2925;1.639,-.6427,.223;2.0395,-.6689,1.2513;2.3679,-1.1287,-.4397;1.7783,1.3082,-1.0214;-2.5261,-.2119,.075;-2.9933,.6951,-.3128;-2.707,-1.1404,-.4707;-2.406,-.2849,1.1573; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 17 17 17 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 -0.0098614649 9 reverse 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 72.0642 AuxInfo=1/0/N:1;2;5;9;10;14;3;4;6;7;8;11;12;13;15;16;17/rA:17nC0C0H0H0C0H0H0H0C0C0H0H0H0C0H0H0H0/rB:;;;;;;;;;;;;;;;;/rC:.2099,-1.1974,.0313;-.3015,.1474,-.49;-.2922,-1.5783,.936;.1626,-1.9782,-.7401;.0408,1.2774,.4138;-.074,1.147,1.4989;-.2857,2.2594,.0608;-.7943,.2912,-1.4511;1.2122,.7187,-.2948;1.6393,-.6429,.2238;2.0403,-.6679,1.2517;2.368,-1.1289,-.4392;1.7777,1.3088,-1.02;-2.5319,-.2128,.0765;-2.9931,.6961,-.3133;-2.7056,-1.141,-.4716;-2.4048,-.2847,1.1579; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 17 17 17 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 -0.0098692856 10 reverse 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 72.0642 AuxInfo=1/0/N:1;2;5;9;10;14;3;4;6;7;8;11;12;13;15;16;17/rA:17nC0C0H0H0C0H0H0H0C0C0H0H0H0C0H0H0H0/rB:;;;;;;;;;;;;;;;;/rC:.2099,-1.1975,.0316;-.292,.1493,-.4933;-.2944,-1.5765,.9358;.1629,-1.9787,-.7394;.0402,1.2781,.4158;-.0743,1.1466,1.5006;-.2862,2.2598,.0622;-.7987,.2921,-1.4473;1.2093,.717,-.297;1.6397,-.6431,.2246;2.0411,-.6669,1.2523;2.3682,-1.1292,-.4386;1.7772,1.3095,-1.0185;-2.5379,-.2137,.0781;-2.993,.6972,-.3139;-2.7043,-1.1416,-.4725;-2.4038,-.2844,1.1585; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 17 17 17 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 -0.0098768455 11 reverse 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 72.0642 AuxInfo=1/0/N:1;2;5;9;10;14;3;4;6;7;8;11;12;13;15;16;17/rA:17nC0C0H0H0C0H0H0H0C0C0H0H0H0C0H0H0H0/rB:;;;;;;;;;;;;;;;;/rC:.2098,-1.1975,.0319;-.2827,.1511,-.4967;-.2967,-1.5744,.9355;.1632,-1.9793,-.7386;.0396,1.2787,.4179;-.0746,1.1458,1.5022;-.2867,2.2602,.0637;-.8026,.2931,-1.4436;1.2068,.7154,-.2993;1.6402,-.6433,.2255;2.0418,-.6657,1.2529;2.3685,-1.1295,-.4379;1.7768,1.3103,-1.0171;-2.5442,-.2147,.0798;-2.993,.6981,-.3144;-2.7032,-1.1421,-.4733;-2.4028,-.2841,1.1591; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 17 17 17 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 -0.0098841134 12 reverse 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 72.0642 AuxInfo=1/0/N:1;2;5;9;10;14;3;4;6;7;8;11;12;13;15;16;17/rA:17nC0C0H0H0C0H0H0H0C0C0H0H0H0C0H0H0H0/rB:;;;;;;;;;;;;;;;;/rC:.2098,-1.1975,.0321;-.2735,.1529,-.5002;-.2991,-1.5721,.9353;.1634,-1.9801,-.7376;.0391,1.2792,.4199;-.0749,1.1448,1.5039;-.2872,2.2606,.0655;-.806,.2943,-1.4402;1.2045,.7139,-.3016;1.6408,-.6435,.2263;2.0425,-.6643,1.2536;2.3689,-1.1299,-.4371;1.7767,1.3111,-1.0157;-2.5508,-.2157,.0815;-2.9932,.6991,-.3148;-2.7022,-1.1427,-.4741;-2.402,-.2839,1.1597; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 17 17 17 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 -0.0098910367 13 reverse 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 72.0642 AuxInfo=1/0/N:1;2;5;9;10;14;3;4;6;7;8;11;12;13;15;16;17/rA:17nC0C0H0H0C0H0H0H0C0C0H0H0H0C0H0H0H0/rB:;;;;;;;;;;;;;;;;/rC:.2099,-1.1974,.0323;-.2646,.1546,-.5037;-.3016,-1.5693,.935;.1638,-1.9809,-.7365;.0386,1.2796,.4219;-.075,1.1433,1.5055;-.2877,2.261,.0675;-.8087,.2956,-1.4371;1.2025,.7125,-.3038;1.6414,-.6437,.2273;2.0432,-.6629,1.2544;2.3694,-1.1304,-.4361;1.7768,1.3121,-1.0143;-2.5578,-.2168,.0833;-2.9935,.7,-.3153;-2.7013,-1.1433,-.4748;-2.4012,-.2836,1.1603; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 17 17 17 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 -0.0098975198 14 reverse 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 72.0642 AuxInfo=1/0/N:1;2;5;9;10;14;3;4;6;7;8;11;12;13;15;16;17/rA:17nC0C0H0H0C0H0H0H0C0C0H0H0H0C0H0H0H0/rB:;;;;;;;;;;;;;;;;/rC:.21,-1.1973,.0325;-.2559,.1562,-.5074;-.3042,-1.5662,.9347;.1641,-1.982,-.7352;.0383,1.28,.4238;-.075,1.1413,1.507;-.2882,2.2614,.0698;-.8109,.297,-1.4344;1.201,.7113,-.306;1.6421,-.6438,.2282;2.0438,-.6613,1.2552;2.3701,-1.1309,-.4348;1.7772,1.3131,-1.0129;-2.5652,-.2179,.0853;-2.9941,.7009,-.3156;-2.7006,-1.1438,-.4755;-2.4007,-.2833,1.161; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 17 17 17 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 -0.0099034339 15 reverse 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 72.0642 AuxInfo=1/0/N:1;2;5;9;10;14;3;4;6;7;8;11;12;13;15;16;17/rA:17nC0C0H0H0C0H0H0H0C0C0H0H0H0C0H0H0H0/rB:;;;;;;;;;;;;;;;;/rC:.2101,-1.197,.0326;-.2476,.1577,-.5111;-.3069,-1.5626,.9345;.1646,-1.9831,-.7337;.0382,1.2801,.4257;-.0749,1.1388,1.5083;-.2887,2.2617,.0724;-.8124,.2985,-1.4322;1.1999,.7103,-.3082;1.6429,-.6439,.2292;2.0444,-.6595,1.2562;2.3709,-1.1316,-.4334;1.778,1.3142,-1.0116;-2.573,-.2191,.0873;-2.995,.7017,-.316;-2.7001,-1.1444,-.4762;-2.4003,-.283,1.1616; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 17 17 17 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 -0.0099086279 16 reverse 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 72.0642 AuxInfo=1/0/N:1;2;5;9;10;14;3;4;6;7;8;11;12;13;15;16;17/rA:17nC0C0H0H0C0H0H0H0C0C0H0H0H0C0H0H0H0/rB:;;;;;;;;;;;;;;;;/rC:.2103,-1.1967,.0326;-.2397,.1591,-.515;-.3096,-1.5587,.9342;.1651,-1.9844,-.7321;.0382,1.2801,.4274;-.0746,1.1358,1.5095;-.2891,2.2619,.0752;-.8132,.3002,-1.4306;1.1993,.7094,-.3102;1.6437,-.6439,.2303;2.0449,-.6577,1.2573;2.3719,-1.1323,-.4317;1.7791,1.3155,-1.0103;-2.5813,-.2204,.0894;-2.9961,.7025,-.3163;-2.6997,-1.145,-.4768;-2.4002,-.2828,1.1623; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 17 17 17 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 -0.0099129011 17 reverse 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 72.0642 AuxInfo=1/0/N:1;2;5;9;10;14;3;4;6;7;8;11;12;13;15;16;17/rA:17nC0C0H0H0C0H0H0H0C0C0H0H0H0C0H0H0H0/rB:;;;;;;;;;;;;;;;;/rC:.2107,-1.1962,.0326;-.2324,.1604,-.5188;-.3122,-1.5543,.9339;.1658,-1.9859,-.7302;.0384,1.2799,.4289;-.0742,1.1323,1.5105;-.2894,2.2621,.0783;-.8133,.3018,-1.4297;1.1993,.7088,-.312;1.6447,-.6438,.2314;2.0454,-.6558,1.2585;2.373,-1.1332,-.4299;1.7808,1.3169,-1.0089;-2.5901,-.2217,.0916;-2.9977,.7032,-.3165;-2.6996,-1.1455,-.4773;-2.4005,-.2825,1.163; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 17 17 17 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 -0.0099160187 18 reverse 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 72.0642 AuxInfo=1/0/N:1;2;5;9;10;14;3;4;6;7;8;11;12;13;15;16;17/rA:17nC0C0H0H0C0H0H0H0C0C0H0H0H0C0H0H0H0/rB:;;;;;;;;;;;;;;;;/rC:.2111,-1.1956,.0325;-.2256,.1616,-.5227;-.3147,-1.5497,.9335;.1665,-1.9874,-.7282;.0389,1.2795,.4302;-.0736,1.1283,1.5112;-.2896,2.2622,.0816;-.8128,.3036,-1.4294;1.1998,.7084,-.3137;1.6458,-.6437,.2325;2.0457,-.6539,1.2598;2.3743,-1.1341,-.4277;1.7829,1.3184,-1.0075;-2.5993,-.2231,.094;-2.9996,.7037,-.3166;-2.7,-1.1461,-.4777;-2.4011,-.2822,1.1637; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 17 17 17 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 -0.0099178740 19 reverse 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 72.0642 AuxInfo=1/0/N:1;2;5;9;10;14;3;4;6;7;8;11;12;13;15;16;17/rA:17nC0C0H0H0C0H0H0H0C0C0H0H0H0C0H0H0H0/rB:;;;;;;;;;;;;;;;;/rC:.2116,-1.1949,.0322;-.2194,.1627,-.5265;-.317,-1.5449,.9332;.1674,-1.989,-.7261;.0395,1.2789,.4313;-.073,1.1238,1.5117;-.2896,2.2622,.0851;-.8119,.3053,-1.4298;1.2008,.7082,-.3151;1.6469,-.6435,.2336;2.0459,-.6521,1.2612;2.3757,-1.1351,-.4255;1.7855,1.32,-1.006;-2.6088,-.2245,.0964;-3.002,.7042,-.3166;-2.7008,-1.1466,-.4779;-2.4021,-.282,1.1645; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 17 17 17 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 -0.0099185268 20 reverse 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 72.0642 AuxInfo=1/0/N:1;2;5;9;10;14;3;4;6;7;8;11;12;13;15;16;17/rA:17nC0C0H0H0C0H0H0H0C0C0H0H0H0C0H0H0H0/rB:;;;;;;;;;;;;;;;;/rC:.2122,-1.1941,.0319;-.2138,.1637,-.5303;-.3192,-1.54,.9328;.1684,-1.9905,-.7239;.0404,1.2781,.4321;-.0722,1.119,1.5118;-.2893,2.2621,.0886;-.8105,.3069,-1.4307;1.2022,.7082,-.3163;1.6481,-.6433,.2347;2.0461,-.6503,1.2627;2.3772,-1.1361,-.423;1.7885,1.3217,-1.0044;-2.6186,-.2259,.0988;-3.0048,.7045,-.3165;-2.7019,-1.1472,-.4779;-2.4035,-.2817,1.1652; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 17 17 17 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 -0.0099179358 21 reverse 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 72.0642 AuxInfo=1/0/N:1;2;5;9;10;14;3;4;6;7;8;11;12;13;15;16;17/rA:17nC0C0H0H0C0H0H0H0C0C0H0H0H0C0H0H0H0/rB:;;;;;;;;;;;;;;;;/rC:.2129,-1.1932,.0315;-.2087,.1646,-.5339;-.321,-1.535,.9324;.1696,-1.992,-.7218;.0414,1.2771,.4326;-.0713,1.114,1.5117;-.2888,2.2619,.0921;-.8088,.3085,-1.4321;1.2041,.7083,-.3173;1.6493,-.643,.2358;2.0461,-.6486,1.2643;2.3789,-1.1371,-.4205;1.7919,1.3234,-1.0026;-2.6285,-.2274,.1013;-3.0079,.7047,-.3164;-2.7034,-1.1477,-.4779;-2.4053,-.2815,1.166; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 17 17 17 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 -0.0099160050 22 reverse 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 72.0642 AuxInfo=1/0/N:1;2;5;9;10;14;3;4;6;7;8;11;12;13;15;16;17/rA:17nC0C0H0H0C0H0H0H0C0C0H0H0H0C0H0H0H0/rB:;;;;;;;;;;;;;;;;/rC:.2137,-1.1922,.0311;-.204,.1654,-.5375;-.3227,-1.5301,.9319;.1709,-1.9935,-.7197;.0426,1.276,.433;-.0704,1.1089,1.5114;-.2881,2.2617,.0954;-.807,.31,-1.4337;1.2062,.7085,-.3181;1.6506,-.6426,.237;2.0461,-.647,1.2659;2.3806,-1.1381,-.4179;1.7956,1.3251,-1.0006;-2.6386,-.2288,.1037;-3.0115,.7047,-.3162;-2.7053,-1.1482,-.4777;-2.4076,-.2813,1.1668; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 17 17 17 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 -0.0099127921 23 reverse 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 72.0642 AuxInfo=1/0/N:1;2;5;9;10;14;3;4;6;7;8;11;12;13;15;16;17/rA:17nC0C0H0H0C0H0H0H0C0C0H0H0H0C0H0H0H0/rB:;;;;;;;;;;;;;;;;/rC:.2146,-1.1911,.0305;-.1997,.1662,-.5409;-.3242,-1.5254,.9313;.1723,-1.9948,-.7178;.0439,1.2748,.4331;-.0695,1.1038,1.5109;-.2871,2.2614,.0986;-.8051,.3113,-1.4356;1.2085,.7088,-.3187;1.6519,-.6422,.2381;2.046,-.6455,1.2675;2.3824,-1.1391,-.4153;1.7996,1.3269,-.9985;-2.6488,-.2303,.1062;-3.0154,.7047,-.3159;-2.7076,-1.1488,-.4774;-2.4103,-.2811,1.1677; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 17 17 17 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 -0.0099084327 24 reverse 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 72.0642 AuxInfo=1/0/N:1;2;5;9;10;14;3;4;6;7;8;11;12;13;15;16;17/rA:17nC0C0H0H0C0H0H0H0C0C0H0H0H0C0H0H0H0/rB:;;;;;;;;;;;;;;;;/rC:.2156,-1.19,.0299;-.1957,.167,-.5442;-.3254,-1.5208,.9306;.1738,-1.9959,-.716;.0453,1.2736,.4331;-.0686,1.0988,1.5102;-.2858,2.2611,.1016;-.8032,.3126,-1.4375;1.211,.7091,-.3192;1.6533,-.6418,.2392;2.0459,-.6441,1.2692;2.3842,-1.14,-.4126;1.8037,1.3286,-.9962;-2.6591,-.2317,.1087;-3.0197,.7045,-.3155;-2.7102,-1.1493,-.4769;-2.4133,-.2809,1.1685; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 17 17 17 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 -0.0099031176 25 reverse 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 72.0642 AuxInfo=1/0/N:1;2;5;9;10;14;3;4;6;7;8;11;12;13;15;16;17/rA:17nC0C0H0H0C0H0H0H0C0C0H0H0H0C0H0H0H0/rB:;;;;;;;;;;;;;;;;/rC:.2166,-1.1889,.0293;-.1919,.1678,-.5475;-.3265,-1.5164,.9299;.1755,-1.9969,-.7144;.0468,1.2723,.433;-.0678,1.0939,1.5094;-.2844,2.2608,.1044;-.8013,.3139,-1.4394;1.2135,.7094,-.3196;1.6546,-.6414,.2403;2.0457,-.6428,1.2709;2.3861,-1.1408,-.41;1.8079,1.3304,-.9939;-2.6694,-.2332,.1112;-3.0243,.7043,-.3151;-2.713,-1.1499,-.4764;-2.4166,-.2807,1.1694; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 17 17 17 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 -0.0098968155 26 reverse 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 72.0642 AuxInfo=1/0/N:1;2;5;9;10;14;3;4;6;7;8;11;12;13;15;16;17/rA:17nC0C0H0H0C0H0H0H0C0C0H0H0H0C0H0H0H0/rB:;;;;;;;;;;;;;;;;/rC:.2177,-1.1878,.0286;-.1882,.1685,-.5506;-.3274,-1.5123,.929;.1772,-1.9978,-.7129;.0484,1.2711,.4327;-.0669,1.0893,1.5085;-.2828,2.2605,.1069;-.7991,.315,-1.4414;1.2162,.7098,-.3199;1.656,-.641,.2414;2.0455,-.6415,1.2726;2.3881,-1.1416,-.4074;1.8122,1.332,-.9915;-2.6798,-.2346,.1137;-3.0291,.7039,-.3147;-2.716,-1.1504,-.4758;-2.4201,-.2805,1.1703; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 17 17 17 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 -0.0098891953 27 reverse 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 72.0642 AuxInfo=1/0/N:1;2;5;9;10;14;3;4;6;7;8;11;12;13;15;16;17/rA:17nC0C0H0H0C0H0H0H0C0C0H0H0H0C0H0H0H0/rB:;;;;;;;;;;;;;;;;/rC:.219,-1.1868,.0278;-.1848,.1692,-.5536;-.3282,-1.5084,.928;.1791,-1.9986,-.7117;.05,1.27,.4324;-.0661,1.0849,1.5076;-.2811,2.2602,.1091;-.7968,.3162,-1.4437;1.2189,.7101,-.32;1.6575,-.6406,.2425;2.0453,-.6404,1.2743;2.3901,-1.1423,-.4047;1.8166,1.3337,-.989;-2.6902,-.2361,.1162;-3.0342,.7035,-.3142;-2.7195,-1.1509,-.4749;-2.424,-.2803,1.1712; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 17 17 17 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 -0.0098802609 28 reverse 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 72.0642 AuxInfo=1/0/N:1;2;5;9;10;14;3;4;6;7;8;11;12;13;15;16;17/rA:17nC0C0H0H0C0H0H0H0C0C0H0H0H0C0H0H0H0/rB:;;;;;;;;;;;;;;;;/rC:.2202,-1.1857,.027;-.1814,.1699,-.5565;-.3289,-1.5048,.9269;.1811,-1.9992,-.7107;.0516,1.2689,.432;-.0654,1.0807,1.5065;-.2792,2.26,.1112;-.7943,.3174,-1.446;1.2216,.7105,-.3201;1.6589,-.6402,.2436;2.0451,-.6394,1.276;2.3922,-1.1429,-.4021;1.821,1.3352,-.9864;-2.7006,-.2375,.1187;-3.0397,.703,-.3136;-2.7235,-1.1516,-.474;-2.4283,-.2801,1.1722; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 17 17 17 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 -0.0098703507 29 reverse 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 72.0642 AuxInfo=1/0/N:1;2;5;9;10;14;3;4;6;7;8;11;12;13;15;16;17/rA:17nC0C0H0H0C0H0H0H0C0C0H0H0H0C0H0H0H0/rB:;;;;;;;;;;;;;;;;/rC:.2216,-1.1847,.0261;-.1781,.1706,-.5593;-.3295,-1.5014,.9257;.1832,-1.9997,-.71;.0533,1.2678,.4315;-.0647,1.0769,1.5055;-.2772,2.2598,.113;-.7919,.3185,-1.4483;1.2244,.7108,-.3202;1.6604,-.6398,.2447;2.045,-.6384,1.2777;2.3943,-1.1436,-.3994;1.8253,1.3367,-.9839;-2.711,-.2389,.1211;-3.0454,.7024,-.313;-2.7276,-1.1522,-.4729;-2.4328,-.2799,1.1732; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 17 17 17 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 -0.0098594589 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= 145 145 145 145 145 MxSgAt= 17 MxSgA2= 17. 30 reverse 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 72.0642 AuxInfo=1/0/N:1;2;5;9;10;14;3;4;6;7;8;11;12;13;15;16;17/rA:17nC0C0H0H0C0H0H0H0C0C0H0H0H0C0H0H0H0/rB:;;;;;;;;;;;;;;;;/rC:.223,-1.1837,.0251;-.1749,.1712,-.562;-.33,-1.4983,.9243;.1854,-2.0001,-.7094;.055,1.2669,.431;-.064,1.0733,1.5044;-.2751,2.2596,.1146;-.7894,.3196,-1.4505;1.2272,.7111,-.3201;1.6619,-.6395,.2458;2.0448,-.6375,1.2794;2.3965,-1.1441,-.3968;1.8297,1.3382,-.9814;-2.7215,-.2403,.1236;-3.0514,.7017,-.3124;-2.7321,-1.1529,-.4717;-2.4376,-.2797,1.1742; 1 open 1 0 1 -234.805449094399 -234.827413743888 -0.021964649490 -234.847727718577 -0.020313974689 -234.853053772231 -0.005326053654 -234.853646461735 -0.000592689504 -234.854085266241 -0.000438804506 -234.854124238229 -0.000038971989 -234.854133898607 -0.000009660377 -234.854137585472 -0.000003686865 -234.854139207325 -0.000001621853 -234.854123703840 0.000015503485 -234.854123874362 -0.000000170523 -234.854123884031 -0.000000009669 -234.854123889206 -0.000000005175 -234.854123889682 -0.000000000476 -234.854123889833 -0.000000000151 -234.854123889869 -0.000000000036 -234.854123889881 -0.000000000012 -234.854123889888 -0.000000000007 -234.854123889890 -0.000000000002 -234.854123890 20 0.7851 2.318842187564e+02 -1.021288002205e+03 3.147878589740e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 2147483648 LenX= 2147439014 LenY= 2147417548 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. 0.7851 Using compressed storage, NAtomX= 17. Will process 18 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: UHF open shell wavefunction. IDoAtm=11111111111111111 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. 5025 words used for storage of precomputed grid. Keep R1 and R2 ints in memory in canonical form, NReq=197126345. 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= 9730 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. MDV= 2147483648 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 0. There are 54 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 48 vectors produced by pass 0 Test12= 1.01D-14 1.85D-09 XBig12= 2.30D-01 2.70D-01. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 1.01D-14 1.85D-09 XBig12= 1.36D-02 3.50D-02. 48 vectors produced by pass 2 Test12= 1.01D-14 1.85D-09 XBig12= 5.17D-04 3.31D-03. 48 vectors produced by pass 3 Test12= 1.01D-14 1.85D-09 XBig12= 1.16D-05 5.12D-04. 48 vectors produced by pass 4 Test12= 1.01D-14 1.85D-09 XBig12= 1.29D-07 3.36D-05. 48 vectors produced by pass 5 Test12= 1.01D-14 1.85D-09 XBig12= 1.26D-09 4.29D-06. 48 vectors produced by pass 6 Test12= 1.01D-14 1.85D-09 XBig12= 1.02D-11 2.86D-07. 19 vectors produced by pass 7 Test12= 1.01D-14 1.85D-09 XBig12= 6.94D-14 2.72D-08. 1 vectors produced by pass 8 Test12= 1.01D-14 1.85D-09 XBig12= 4.96D-16 2.60D-09. InvSVY: IOpt=1 It= 1 EMax= 6.11D-16 Solved reduced A of dimension 356 with 54 vectors. End of Minotr F.D. properties file 721 does not exist. 0.000 0.000 0.000 0.000 0.000 0.000 95.562 7.025 66.417 -2.072 -0.868 63.730 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 C C H H C H H H C C H H H C H H H 13 13 1 1 13 1 1 1 13 13 1 1 1 13 1 1 1 0.06272 0.06382 -0.00123 -0.00073 0.00769 0.00249 -0.00045 0.01335 0.10846 -0.02666 0.00609 0.00127 -0.00421 0.31500 -0.00929 -0.00827 -0.00848 70.51139 71.74860 -5.48790 -3.24948 8.64405 11.12365 -2.02760 59.69105 121.92944 -29.97339 27.22227 5.66375 -18.81863 354.12568 -41.52242 -36.98025 -37.88573 25.16022 25.60169 -1.95822 -1.15950 3.08441 3.96920 -0.72350 21.29925 43.50746 -10.69525 9.71358 2.02097 -6.71495 126.36085 -14.81623 -13.19547 -13.51857 23.52007 23.93276 -1.83057 -1.08391 2.88335 3.71045 -0.67634 19.91079 40.67128 -9.99805 9.08037 1.88922 -6.27722 118.12361 -13.85039 -12.33528 -12.63732 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 0.001240 -0.142217 0.003530 0.000771 0.006299 0.001063 0.000573 0.004241 0.088850 -0.001704 -0.000341 0.000183 -0.003343 0.682123 0.012500 -0.006487 -0.008084 0.018525 0.084099 0.000026 0.002490 0.008121 -0.004047 0.005936 -0.002073 -0.117511 -0.000232 0.001025 0.004350 -0.009349 -0.365765 0.023849 0.028197 -0.051221 -0.019765 0.058119 -0.003556 -0.003261 -0.014420 0.002984 -0.006510 -0.002168 0.028661 0.001936 -0.000684 -0.004533 0.012692 -0.316358 -0.036349 -0.021710 0.059305 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 0.002533 -0.044484 -0.003324 -0.001324 0.034607 0.003322 -0.000490 0.005392 0.195145 -0.004765 -0.001974 -0.004708 0.023054 0.206711 -0.033197 0.023299 0.007224 -0.000563 0.088207 0.002223 -0.001574 0.019105 -0.001071 -0.000235 -0.008504 0.292691 0.000094 0.002514 0.000724 -0.008687 -0.311916 0.005388 -0.003003 0.000457 0.000273 0.021201 -0.004931 0.003119 0.022291 0.002583 0.001168 0.004256 0.176556 -0.003663 -0.004069 0.000140 -0.016394 -0.060024 -0.033868 0.045365 -0.009036 0.0278 -0.009 0.9996 0.9895 -0.1417 -0.0288 0.1419 0.9899 0.0049 -0.0198 9.0E-4 0.0189 -2.655 0.12 2.535 -0.947 0.043 0.904 -0.886 0.04 0.846 1 C 13 0.9193 0.1799 -0.35 0.3819 -0.6218 0.6837 0.0946 0.7622 0.6404 -0.1845 0.0881 0.0964 -24.758 11.823 12.934 -8.834 4.219 4.615 -8.258 3.944 4.314 2 C 13 0.0096 0.5768 0.8168 0.7049 0.5755 -0.4147 0.7093 -0.5797 0.401 -0.007 -5.0E-4 0.0075 -3.741 -0.263 4.004 -1.335 -0.094 1.429 -1.248 -0.088 1.336 3 H 1 0.1734 -0.3611 0.9163 0.8863 0.4629 0.0147 -0.4294 0.8095 0.4003 -0.0048 1.0E-4 0.0047 -2.555 0.028 2.526 -0.912 0.01 0.901 -0.852 0.009 0.843 4 H 1 -0.3677 0.7073 -0.6038 -0.6791 0.2394 0.694 0.6354 0.6652 0.3923 -0.0289 -0.0254 0.0543 -3.878 -3.412 7.29 -1.384 -1.217 2.601 -1.294 -1.138 2.432 5 C 13 -0.4188 0.8631 -0.2822 0.908 0.3938 -0.1433 0.0125 0.3163 0.9486 -0.0065 0.0027 0.0038 -3.47 1.426 2.044 -1.238 0.509 0.729 -1.157 0.476 0.682 6 H 1 0.0263 -0.0915 0.9955 0.9954 0.0941 -0.0177 -0.092 0.9913 0.0936 -0.0066 5.0E-4 0.0061 -3.534 0.283 3.25 -1.261 0.101 1.16 -1.179 0.095 1.084 7 H 1 0.5163 -0.5453 0.6604 0.1466 0.816 0.5592 0.8438 0.1919 -0.5012 -0.0123 0.0018 0.0105 -6.58 0.967 5.612 -2.348 0.345 2.003 -2.195 0.323 1.872 8 H 1 -0.3817 -0.5157 0.767 -0.6287 0.7532 0.1936 0.6775 0.4084 0.6117 -0.2357 -0.235 0.4707 -31.627 -31.539 63.166 -11.285 -11.254 22.539 -10.55 -10.52 21.07 9 C 13 0.6727 0.6813 0.2887 -0.6087 0.2876 0.7395 -0.4207 0.6732 -0.6081 -0.0065 4.0E-4 0.0061 -0.871 0.058 0.813 -0.311 0.021 0.29 -0.29 0.019 0.271 10 C 13 -0.2534 0.5347 0.8061 0.8565 0.5114 -0.07 -0.4497 0.6727 -0.5876 -0.0042 -0.0017 0.0059 -2.227 -0.92 3.147 -0.795 -0.328 1.123 -0.743 -0.307 1.05 11 H 1 -0.2947 -0.1663 0.941 0.7838 0.5213 0.3375 -0.5467 0.837 -0.0233 -0.0048 -0.0026 0.0074 -2.553 -1.407 3.959 -0.911 -0.502 1.413 -0.851 -0.469 1.321 12 H 1 -0.6008 0.7802 0.1742 0.6162 0.3131 0.7227 -0.5093 -0.5415 0.6689 -0.0308 -0.0018 0.0326 -16.413 -0.97 17.383 -5.857 -0.346 6.203 -5.475 -0.323 5.798 13 H 1 0.1379 0.5334 0.8345 -0.2948 0.8265 -0.4796 0.9456 0.1799 -0.2712 -0.4062 -0.4047 0.8109 -54.515 -54.304 108.819 -19.452 -19.377 38.829 -18.184 -18.114 36.298 14 C 13 0.1586 0.4549 0.8763 0.8127 0.4438 -0.3775 -0.5607 0.772 -0.2994 -0.053 -0.0081 0.0611 -28.255 -4.339 32.594 -10.082 -1.548 11.63 -9.425 -1.447 10.872 15 H 1 0.3137 -0.5287 0.7888 0.909 -0.0729 -0.4103 0.2744 0.8457 0.4577 -0.0533 -0.007 0.0603 -28.443 -3.735 32.178 -10.149 -1.333 11.482 -9.488 -1.246 10.733 16 H 1 1.58297331e-01 4.21918632e-02 -1.57713841e-01 0.00000000e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 6 6 1 1 6 1 1 1 6 6 1 1 1 6 1 1 1 -0.000006088 0.000001592 -0.000002891 -0.000007379 -0.000013687 -0.000025957 -0.000000049 0.000001670 0.000001396 0.000000888 -0.000002153 0.000001631 -0.000008372 0.000000711 0.000010403 0.000002827 0.000003870 0.000000224 -0.000003547 0.000000013 -0.000000802 -0.000000989 0.000000651 -0.000001322 0.000005736 -0.000006344 0.000007287 0.000007994 0.000009471 0.000005018 0.000001617 -0.000000284 0.000000993 -0.000000972 0.000002797 0.000000987 -0.000006747 0.000000588 -0.000002738 0.000016649 0.000002285 0.000002182 -0.000007658 -0.000002098 0.000003080 0.000009554 -0.000001185 -0.000001985 -0.000003463 0.000002105 0.000002494 0.000025957 0.000006333 (Enter /u/local/apps/gaussian/16_sse4/l716.exe) open 1 0 1 -234.853999159033 -234.854188425273 -0.000189266240 -234.854240420153 -0.000051994880 -234.854259758487 -0.000019338334 -234.854279958028 -0.000020199541 -234.854283137302 -0.000003179275 -234.854283620605 -0.000000483303 -234.854275455706 0.000008164899 -234.854275601770 -0.000000146065 -234.854275612430 -0.000000010660 -234.854275618811 -0.000000006381 -234.854275620138 -0.000000001327 -234.854275620664 -0.000000000526 -234.854275620827 -0.000000000163 -234.854275620859 -0.000000000031 -234.854275620873 -0.000000000015 -234.854275620878 -0.000000000005 -234.854275620879 -0.000000000001 -234.854275621 18 0.7892 2.318757132868e+02 -1.021212198840e+03 3.147533591987e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 2147483648 LenX= 2147439014 LenY= 2147417548 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. 0.7892 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -234.854456994083 -234.854650640640 -0.000193646557 -234.854706763546 -0.000056122906 -234.854727880455 -0.000021116909 -234.854750586735 -0.000022706279 -234.854753900925 -0.000003314191 -234.854754329828 -0.000000428902 -234.854751357768 0.000002972060 -234.854751466720 -0.000000108952 -234.854751473339 -0.000000006619 -234.854751477000 -0.000000003661 -234.854751477702 -0.000000000702 -234.854751477964 -0.000000000261 -234.854751478047 -0.000000000083 -234.854751478068 -0.000000000021 -234.854751478073 -0.000000000005 -234.854751478075 -0.000000000001 -234.854751478073 0.000000000001 -234.854751478 18 0.7927 2.318669971998e+02 -1.021134835309e+03 3.147184075644e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 2147483648 LenX= 2147439014 LenY= 2147417548 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. 0.7927 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -234.855270918773 -234.855467077642 -0.000196158869 -234.855526172818 -0.000059095177 -234.855548426769 -0.000022253951 -234.855572839813 -0.000024413044 -234.855576205883 -0.000003366069 -234.855576605991 -0.000000400108 -234.855577297294 -0.000000691304 -234.855577392886 -0.000000095592 -234.855577398228 -0.000000005342 -234.855577400524 -0.000000002297 -234.855577401067 -0.000000000543 -234.855577401266 -0.000000000199 -234.855577401363 -0.000000000097 -234.855577401391 -0.000000000028 -234.855577401398 -0.000000000007 -234.855577401397 0.000000000001 -234.855577401 17 0.7950 2.318584903020e+02 -1.021060323137e+03 3.146850684896e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 2147483648 LenX= 2147439014 LenY= 2147417548 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. 0.7950 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -234.856456642952 -234.856653274149 -0.000196631196 -234.856713877292 -0.000060603143 -234.856736539046 -0.000022661754 -234.856761729164 -0.000025190118 -234.856765107045 -0.000003377881 -234.856765511213 -0.000000404169 -234.856768696324 -0.000003185111 -234.856768804243 -0.000000107919 -234.856768812511 -0.000000008268 -234.856768815017 -0.000000002506 -234.856768816245 -0.000000001227 -234.856768816604 -0.000000000359 -234.856768816776 -0.000000000172 -234.856768816822 -0.000000000046 -234.856768816832 -0.000000000010 -234.856768816832 0.000000000000 -234.856768817 17 0.7958 2.318500675649e+02 -1.020989074168e+03 3.146537583127e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 2147483648 LenX= 2147439014 LenY= 2147417548 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. 0.7958 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -234.858017125201 -234.858212349791 -0.000195224591 -234.858273035722 -0.000060685931 -234.858295389409 -0.000022353687 -234.858320409960 -0.000025020551 -234.858323775124 -0.000003365163 -234.858324193355 -0.000000418232 -234.858328981883 -0.000004788528 -234.858329103157 -0.000000121274 -234.858329113993 -0.000000010836 -234.858329116871 -0.000000002879 -234.858329118645 -0.000000001774 -234.858329119111 -0.000000000465 -234.858329119306 -0.000000000195 -234.858329119364 -0.000000000058 -234.858329119372 -0.000000000008 -234.858329119373 -0.000000000002 -234.858329119372 0.000000000001 -234.858329119 18 0.7951 2.318418394193e+02 -1.020922082503e+03 3.146250087559e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 2147483648 LenX= 2147439014 LenY= 2147417548 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. 0.7951 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -234.859944239102 -234.860136341069 -0.000192101967 -234.860195796922 -0.000059455853 -234.860217243729 -0.000021446807 -234.860241260502 -0.000024016773 -234.860244579266 -0.000003318764 -234.860245024016 -0.000000444749 -234.860249264534 -0.000004240518 -234.860249378729 -0.000000114195 -234.860249387487 -0.000000008759 -234.860249389821 -0.000000002333 -234.860249391107 -0.000000001287 -234.860249391452 -0.000000000344 -234.860249391590 -0.000000000139 -234.860249391628 -0.000000000038 -234.860249391640 -0.000000000012 -234.860249391638 0.000000000002 -234.860249391641 -0.000000000003 -234.860249392 18 0.7930 2.318338987509e+02 -1.020860279000e+03 3.145992839527e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 2147483648 LenX= 2147439014 LenY= 2147417548 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. 0.7930 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -234.862216904513 -234.862404243258 -0.000187338745 -234.862461269666 -0.000057026408 -234.862481281568 -0.000020011902 -234.862503552620 -0.000022271052 -234.862506772697 -0.000003220077 -234.862507241999 -0.000000469301 -234.862509431192 -0.000002189193 -234.862509527528 -0.000000096336 -234.862509532996 -0.000000005468 -234.862509534760 -0.000000001765 -234.862509535379 -0.000000000619 -234.862509535535 -0.000000000156 -234.862509535592 -0.000000000057 -234.862509535603 -0.000000000010 -234.862509535606 -0.000000000003 -234.862509535608 -0.000000000002 -234.862509535607 0.000000000001 -234.862509536 18 0.7897 2.318263208459e+02 -1.020804624407e+03 3.145770109476e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 2147483648 LenX= 2147439014 LenY= 2147417548 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. 0.7897 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -234.864804463175 -234.864985417011 -0.000180953836 -234.865038832380 -0.000053415369 -234.865056933973 -0.000018101594 -234.865076776665 -0.000019842691 -234.865079822074 -0.000003045409 -234.865080287200 -0.000000465126 -234.865080249533 0.000000037667 -234.865080336254 -0.000000086722 -234.865080340362 -0.000000004107 -234.865080342000 -0.000000001638 -234.865080342385 -0.000000000385 -234.865080342483 -0.000000000099 -234.865080342505 -0.000000000022 -234.865080342513 -0.000000000007 -234.865080342517 -0.000000000005 -234.865080342519 -0.000000000001 -234.865080343 17 0.7856 2.318191462173e+02 -1.020755965958e+03 3.145585355020e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 2147483648 LenX= 2147439014 LenY= 2147417548 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. 0.7856 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -234.867668975878 -234.867842171851 -0.000173195973 -234.867891043388 -0.000048871537 -234.867906923925 -0.000015880537 -234.867923908516 -0.000016984591 -234.867926700634 -0.000002792118 -234.867927148590 -0.000000447955 -234.867926062961 0.000001085629 -234.867926151641 -0.000000088680 -234.867926155859 -0.000000004217 -234.867926157741 -0.000000001883 -234.867926158173 -0.000000000432 -234.867926158302 -0.000000000129 -234.867926158345 -0.000000000043 -234.867926158354 -0.000000000010 -234.867926158356 -0.000000000001 -234.867926158359 -0.000000000003 -234.867926158 17 0.7813 2.318123921921e+02 -1.020715037208e+03 3.145441318912e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 2147483648 LenX= 2147439014 LenY= 2147417548 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. 0.7813 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -234.870769191082 -234.870933751110 -0.000164560028 -234.870977579249 -0.000043828139 -234.870991160380 -0.000013581131 -234.871005214034 -0.000014053653 -234.871007701313 -0.000002487279 -234.871008121801 -0.000000420488 -234.871007627948 0.000000493853 -234.871007721218 -0.000000093270 -234.871007726279 -0.000000005061 -234.871007728762 -0.000000002483 -234.871007729485 -0.000000000722 -234.871007729755 -0.000000000270 -234.871007729860 -0.000000000105 -234.871007729896 -0.000000000036 -234.871007729903 -0.000000000007 -234.871007729902 0.000000000001 -234.871007730 17 0.7770 2.318060578891e+02 -1.020682415740e+03 3.145339891002e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 2147483648 LenX= 2147439014 LenY= 2147417548 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. 0.7770 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -234.874064151749 -234.874219805726 -0.000155653977 -234.874258561068 -0.000038755341 -234.874269958944 -0.000011397877 -234.874281302133 -0.000011343188 -234.874283452983 -0.000002150850 -234.874284588338 -0.000001135355 -234.874284719803 -0.000000131465 -234.874284740365 -0.000000020562 -234.874284748739 -0.000000008374 -234.874284754896 -0.000000006157 -234.874284756531 -0.000000001635 -234.874284756971 -0.000000000440 -234.874284757076 -0.000000000104 -234.874284757092 -0.000000000017 -234.874284757092 -0.000000000000 -234.874284757 16 0.7730 2.318001267740e+02 -1.020658533020e+03 3.145282217191e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 2147483648 LenX= 2147439014 LenY= 2147417548 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. 0.7730 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -234.877514555624 -234.877661473270 -0.000146917646 -234.877695445317 -0.000033972047 -234.877704893559 -0.000009448242 -234.877713882002 -0.000008988444 -234.877715684909 -0.000001802907 -234.877717752979 -0.000002068070 -234.877717884215 -0.000000131236 -234.877717903987 -0.000000019771 -234.877717911910 -0.000000007923 -234.877717917848 -0.000000005938 -234.877717919373 -0.000000001525 -234.877717919774 -0.000000000401 -234.877717919858 -0.000000000083 -234.877717919870 -0.000000000013 -234.877717919871 -0.000000000001 -234.877717920 16 0.7695 2.317945732988e+02 -1.020643747303e+03 3.145269152966e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 2147483648 LenX= 2147439014 LenY= 2147417548 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. 0.7695 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -234.881083222273 -234.881221862189 -0.000138639916 -234.881251521173 -0.000029658984 -234.881259298365 -0.000007777193 -234.881266329614 -0.000007031249 -234.881267799667 -0.000001470054 -234.881270271429 -0.000002471761 -234.881270397002 -0.000000125573 -234.881270414055 -0.000000017053 -234.881270420506 -0.000000006451 -234.881270425268 -0.000000004761 -234.881270426494 -0.000000001226 -234.881270426816 -0.000000000322 -234.881270426883 -0.000000000068 -234.881270426890 -0.000000000007 -234.881270426888 0.000000000003 -234.881270427 16 0.7665 2.317893745029e+02 -1.020638408630e+03 3.145301621528e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 2147483648 LenX= 2147439014 LenY= 2147417548 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. 0.7665 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -234.884737118578 -234.884868050402 -0.000130931824 -234.884893920241 -0.000025869839 -234.884900303232 -0.000006382991 -234.884905760509 -0.000005457277 -234.884906931571 -0.000001171061 -234.884908932433 -0.000002000862 -234.884909047278 -0.000000114845 -234.884909060931 -0.000000013653 -234.884909065673 -0.000000004742 -234.884909069049 -0.000000003376 -234.884909069945 -0.000000000895 -234.884909070180 -0.000000000235 -234.884909070226 -0.000000000047 -234.884909070237 -0.000000000010 -234.884909070233 0.000000000004 -234.884909070 16 0.7640 2.317845159931e+02 -1.020642862545e+03 3.145380650076e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 2147483648 LenX= 2147439014 LenY= 2147417548 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. 0.7640 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -234.888446877178 -234.888570719161 -0.000123841983 -234.888593294142 -0.000022574981 -234.888598525179 -0.000005231037 -234.888602725835 -0.000004200656 -234.888603631345 -0.000000905510 -234.888604536912 -0.000000905568 -234.888604640972 -0.000000104059 -234.888604651601 -0.000000010629 -234.888604654957 -0.000000003357 -234.888604657222 -0.000000002264 -234.888604657879 -0.000000000658 -234.888604658037 -0.000000000157 -234.888604658068 -0.000000000031 -234.888604658074 -0.000000000006 -234.888604658074 0.000000000000 -234.888604658 16 0.7620 2.317799945777e+02 -1.020657444211e+03 3.145507314178e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 2147483648 LenX= 2147439014 LenY= 2147417548 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. 0.7620 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -234.892187229726 -234.892304547693 -0.000117317967 -234.892324260562 -0.000019712868 -234.892328547339 -0.000004286777 -234.892331775184 -0.000003227845 -234.892332467560 -0.000000692376 -234.892331757605 0.000000709955 -234.892331860200 -0.000000102594 -234.892331868881 -0.000000008681 -234.892331871333 -0.000000002452 -234.892331872844 -0.000000001512 -234.892331873360 -0.000000000515 -234.892331873464 -0.000000000104 -234.892331873490 -0.000000000026 -234.892331873494 -0.000000000004 -234.892331873494 0.000000000000 -234.892331873 16 0.7604 2.317758186824e+02 -1.020682476435e+03 3.145682707724e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 2147483648 LenX= 2147439014 LenY= 2147417548 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. 0.7604 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -234.895936432664 -234.896047790341 -0.000111357676 -234.896065055455 -0.000017265114 -234.896068589876 -0.000003534421 -234.896071074164 -0.000002484287 -234.896071600568 -0.000000526405 -234.896068704127 0.000002896441 -234.896068816191 -0.000000112064 -234.896068824141 -0.000000007950 -234.896068826088 -0.000000001947 -234.896068827162 -0.000000001074 -234.896068827569 -0.000000000408 -234.896068827646 -0.000000000076 -234.896068827668 -0.000000000023 -234.896068827670 -0.000000000002 -234.896068827671 -0.000000000001 -234.896068828 16 0.7591 2.317720088034e+02 -1.020718275069e+03 3.145907958985e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 2147483648 LenX= 2147439014 LenY= 2147417548 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. 0.7591 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -234.899675452234 -234.899781409363 -0.000105957129 -234.899796614729 -0.000015205366 -234.899799555763 -0.000002941034 -234.899801480901 -0.000001925138 -234.899801878765 -0.000000397864 -234.899796428340 0.000005450425 -234.899796546235 -0.000000117895 -234.899796553841 -0.000000007606 -234.899796555478 -0.000000001637 -234.899796556310 -0.000000000832 -234.899796556632 -0.000000000322 -234.899796556685 -0.000000000053 -234.899796556704 -0.000000000019 -234.899796556705 -0.000000000001 -234.899796557 15 0.7582 2.317685946051e+02 -1.020765153108e+03 3.146184255776e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 2147483648 LenX= 2147439014 LenY= 2147417548 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. 0.7582 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -234.903388849405 -234.903489935606 -0.000101086200 -234.903503395833 -0.000013460228 -234.903505868272 -0.000002472439 -234.903507361522 -0.000001493250 -234.903498482823 0.000008878699 -234.903498627494 -0.000000144670 -234.903498651906 -0.000000024413 -234.903498667197 -0.000000015291 -234.903498673657 -0.000000006460 -234.903498675682 -0.000000002025 -234.903498675860 -0.000000000178 -234.903498675869 -0.000000000008 -234.903498675868 0.000000000001 -234.903498676 14 0.7574 2.317656109419e+02 -1.020823420960e+03 3.146512806084e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 2147483648 LenX= 2147439014 LenY= 2147417548 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. 0.7574 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -234.907061594925 -234.907158229666 -0.000096634740 -234.907170208794 -0.000011979128 -234.907172307368 -0.000002098575 -234.907173478605 -0.000001171237 -234.907161055365 0.000012423240 -234.907161182304 -0.000000126939 -234.907161202139 -0.000000019835 -234.907161214744 -0.000000012604 -234.907161219815 -0.000000005072 -234.907161221302 -0.000000001487 -234.907161221421 -0.000000000119 -234.907161221424 -0.000000000004 -234.907161221 13 0.7568 2.317630924830e+02 -1.020893370348e+03 3.146894809639e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 2147483648 LenX= 2147439014 LenY= 2147417548 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. 0.7568 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -234.910681229131 -234.910773838740 -0.000092609609 -234.910784561864 -0.000010723124 -234.910786376197 -0.000001814333 -234.910787301929 -0.000000925733 -234.910772169925 0.000015132005 -234.910772288557 -0.000000118633 -234.910772304665 -0.000000016107 -234.910772315141 -0.000000010476 -234.910772319031 -0.000000003890 -234.910772320127 -0.000000001096 -234.910772320218 -0.000000000091 -234.910772320223 -0.000000000005 -234.910772320 13 0.7563 2.317610752795e+02 -1.020975238001e+03 3.147331209072e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 2147483648 LenX= 2147439014 LenY= 2147417548 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. 0.7563 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -234.914237154092 -234.914326148135 -0.000088994044 -234.914335814821 -0.000009666686 -234.914337409858 -0.000001595037 -234.914338151200 -0.000000741341 -234.914321399096 0.000016752103 -234.914321511052 -0.000000111955 -234.914321523615 -0.000000012563 -234.914321532107 -0.000000008493 -234.914321534831 -0.000000002724 -234.914321535624 -0.000000000793 -234.914321535703 -0.000000000078 -234.914321535705 -0.000000000003 -234.914321536 13 0.7560 2.317595943676e+02 -1.021069229562e+03 3.147822827261e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 2147483648 LenX= 2147439014 LenY= 2147417548 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. 0.7560 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -234.917720237951 -234.917806002248 -0.000085764297 -234.917814785077 -0.000008782829 -234.917816217656 -0.000001432578 -234.917816821949 -0.000000604294 -234.917799215137 0.000017606812 -234.917799314831 -0.000000099694 -234.917799323800 -0.000000008968 -234.917799330311 -0.000000006511 -234.917799331973 -0.000000001662 -234.917799332504 -0.000000000531 -234.917799332568 -0.000000000064 -234.917799332568 -0.000000000000 -234.917799333 13 0.7557 2.317586848422e+02 -1.021175575844e+03 3.148370630569e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 2147483648 LenX= 2147439014 LenY= 2147417548 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. 0.7557 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -234.921123081820 -234.921206051797 -0.000082969977 -234.921214117629 -0.000008065831 -234.921215435544 -0.000001317915 -234.921215940289 -0.000000504744 -234.921196785019 0.000019155269 -234.921196875640 -0.000000090621 -234.921196881796 -0.000000006156 -234.921196886775 -0.000000004979 -234.921196887666 -0.000000000891 -234.921196887979 -0.000000000313 -234.921196888034 -0.000000000055 -234.921196888034 -0.000000000000 -234.921196888 13 0.7555 2.317583845471e+02 -1.021294543974e+03 3.148975774675e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 2147483648 LenX= 2147439014 LenY= 2147417548 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. 0.7555 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -234.924437541316 -234.924517983816 -0.000080442500 -234.924525428460 -0.000007444644 -234.924526659286 -0.000001230826 -234.924527083311 -0.000000424025 -234.924505927050 0.000021156261 -234.924506018959 -0.000000091909 -234.924506023715 -0.000000004755 -234.924506027774 -0.000000004059 -234.924506028267 -0.000000000493 -234.924506028433 -0.000000000166 -234.924506028469 -0.000000000036 -234.924506028472 -0.000000000003 -234.924506028 13 0.7554 2.317587351496e+02 -1.021426428637e+03 3.149639553189e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 2147483648 LenX= 2147439014 LenY= 2147417548 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. 0.7554 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -234.927656421209 -234.927734581343 -0.000078160134 -234.927741490586 -0.000006909243 -234.927742663915 -0.000001173329 -234.927743024647 -0.000000360732 -234.927719021271 0.000024003377 -234.927719119430 -0.000000098160 -234.927719123772 -0.000000004342 -234.927719127185 -0.000000003413 -234.927719127515 -0.000000000330 -234.927719127610 -0.000000000095 -234.927719127634 -0.000000000023 -234.927719127642 -0.000000000008 -234.927719128 13 0.7552 2.317597815279e+02 -1.021571539585e+03 3.150363332102e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 2147483648 LenX= 2147439014 LenY= 2147417548 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. 0.7552 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -234.930771636926 -234.930847661602 -0.000076024676 -234.930854073380 -0.000006411778 -234.930855206760 -0.000001133380 -234.930855511431 -0.000000304671 -234.930828859593 0.000026651838 -234.930828961733 -0.000000102139 -234.930828965996 -0.000000004263 -234.930828968791 -0.000000002795 -234.930828969061 -0.000000000270 -234.930828969126 -0.000000000064 -234.930828969142 -0.000000000016 -234.930828969147 -0.000000000005 -234.930828969 13 0.7551 2.317615706558e+02 -1.021730191662e+03 3.151148500705e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 2147483648 LenX= 2147439014 LenY= 2147417548 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. 0.7551 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -234.933775829558 -234.933849888792 -0.000074059234 -234.933855880343 -0.000005991551 -234.933856989265 -0.000001108923 -234.933857256680 -0.000000267415 -234.933828511620 0.000028745060 -234.933828613464 -0.000000101845 -234.933828617642 -0.000000004177 -234.933828619847 -0.000000002205 -234.933828620086 -0.000000000240 -234.933828620147 -0.000000000061 -234.933828620160 -0.000000000013 -234.933828620158 0.000000000002 -234.933828620 13 0.7551 2.317641499287e+02 -1.021902693226e+03 3.151996417370e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 2147483648 LenX= 2147439014 LenY= 2147417548 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. 0.7551 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -234.936662190539 -234.936734468978 -0.000072278439 -234.936740101809 -0.000005632832 -234.936741202162 -0.000001100353 -234.936741436736 -0.000000234574 -234.936711227703 0.000030209033 -234.936711326989 -0.000000099286 -234.936711331062 -0.000000004073 -234.936711332798 -0.000000001736 -234.936711333036 -0.000000000237 -234.936711333086 -0.000000000051 -234.936711333098 -0.000000000012 -234.936711333098 0.000000000000 -234.936711333 13 0.7550 2.317675663945e+02 -1.022089343412e+03 3.152908396689e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 2147483648 LenX= 2147439014 LenY= 2147417548 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. 0.7550 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -234.939423821941 -234.939494469278 -0.000070647337 -234.939499783767 -0.000005314488 -234.939500883715 -0.000001099948 -234.939501088712 -0.000000204997 -234.939470339462 0.000030749250 -234.939470436122 -0.000000096660 -234.939470440159 -0.000000004037 -234.939470441589 -0.000000001430 -234.939470441824 -0.000000000235 -234.939470441870 -0.000000000046 -234.939470441879 -0.000000000010 -234.939470441884 -0.000000000004 -234.939470442 13 0.7549 2.317718669333e+02 -1.022290447387e+03 3.153885783025e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 2147483648 LenX= 2147439014 LenY= 2147417548 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. 0.7549 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -234.706709534361 -234.805526577776 -0.098817043415 -234.837371371866 -0.031844794090 -234.845917320311 -0.008545948445 -234.852763568225 -0.006846247914 -234.853516298474 -0.000752730249 -234.854169336466 -0.000653037992 -234.854259031711 -0.000089695245 -234.854279401261 -0.000020369550 -234.854286885473 -0.000007484212 -234.854289004095 -0.000002118623 -234.854263184379 0.000025819716 -234.854263350928 -0.000000166549 -234.854263360485 -0.000000009557 -234.854263366085 -0.000000005600 -234.854263366638 -0.000000000553 -234.854263366815 -0.000000000177 -234.854263366843 -0.000000000027 -234.854263366850 -0.000000000007 -234.854263366856 -0.000000000006 -234.854263366853 0.000000000003 -234.854263367 21 0.7806 2.318922232184e+02 -1.021363094006e+03 3.148223828443e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 2147483648 LenX= 2147439014 LenY= 2147417548 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. 0.7806 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -234.854435201835 -234.854616874776 -0.000181672941 -234.854661129726 -0.000044254950 -234.854677167348 -0.000016037622 -234.854691585147 -0.000014417799 -234.854693754410 -0.000002169263 -234.854694150001 -0.000000395591 -234.854656429859 0.000037720142 -234.854656569243 -0.000000139383 -234.854656579638 -0.000000010395 -234.854656583289 -0.000000003652 -234.854656584372 -0.000000001083 -234.854656584699 -0.000000000327 -234.854656584805 -0.000000000106 -234.854656584836 -0.000000000031 -234.854656584839 -0.000000000003 -234.854656584842 -0.000000000003 -234.854656585 17 0.7762 2.318999084646e+02 -1.021433876213e+03 3.148548904977e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 2147483648 LenX= 2147439014 LenY= 2147417548 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. 0.7762 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -234.855069791167 -234.855244727800 -0.000174936634 -234.855283849046 -0.000039121245 -234.855297596095 -0.000013747049 -234.855309133504 -0.000011537409 -234.855310974683 -0.000001841179 -234.855311330755 -0.000000356072 -234.855264184051 0.000047146704 -234.855264310958 -0.000000126907 -234.855264320063 -0.000000009105 -234.855264323766 -0.000000003702 -234.855264324698 -0.000000000932 -234.855264324962 -0.000000000264 -234.855264325012 -0.000000000050 -234.855264325017 -0.000000000005 -234.855264325017 -0.000000000000 -234.855264325017 0.000000000000 -234.855264325 17 0.7722 2.319075235722e+02 -1.021500832928e+03 3.148853579187e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 2147483648 LenX= 2147439014 LenY= 2147417548 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. 0.7722 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -234.855875713221 -234.856043648813 -0.000167935591 -234.856077838758 -0.000034189946 -234.856089448862 -0.000011610103 -234.856098452617 -0.000009003755 -234.856099981372 -0.000001528755 -234.856100292521 -0.000000311149 -234.856046175484 0.000054117036 -234.856046313100 -0.000000137615 -234.856046321760 -0.000000008660 -234.856046325680 -0.000000003920 -234.856046326544 -0.000000000864 -234.856046326754 -0.000000000210 -234.856046326787 -0.000000000033 -234.856046326787 -0.000000000000 -234.856046327 15 0.7687 2.319147865611e+02 -1.021562165558e+03 3.149129964836e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 2147483648 LenX= 2147439014 LenY= 2147417548 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. 0.7687 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -234.856813206674 -234.856974155572 -0.000160948898 -234.857003823062 -0.000029667490 -234.857013557551 -0.000009734490 -234.857020449980 -0.000006892429 -234.857021687219 -0.000001237239 -234.856962938475 0.000058748744 -234.856963118088 -0.000000179613 -234.856963133150 -0.000000015062 -234.856963138625 -0.000000005475 -234.856963140757 -0.000000002132 -234.856963141348 -0.000000000591 -234.856963141475 -0.000000000127 -234.856963141513 -0.000000000038 -234.856963141523 -0.000000000010 -234.856963141525 -0.000000000002 -234.856963142 16 0.7657 2.319216538929e+02 -1.021616421792e+03 3.149370799974e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 2147483648 LenX= 2147439014 LenY= 2147417548 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. 0.7657 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -234.857844772822 -234.857998888652 -0.000154115830 -234.858024540530 -0.000025651878 -234.858032692835 -0.000008152305 -234.858037892437 -0.000005199602 -234.858038871730 -0.000000979293 -234.857977320472 0.000061551258 -234.857977522580 -0.000000202108 -234.857977538227 -0.000000015647 -234.857977542367 -0.000000004140 -234.857977544328 -0.000000001961 -234.857977544993 -0.000000000664 -234.857977545144 -0.000000000151 -234.857977545180 -0.000000000036 -234.857977545188 -0.000000000008 -234.857977545187 0.000000000002 -234.857977545 16 0.7633 2.319281115689e+02 -1.021662282619e+03 3.149569499423e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 2147483648 LenX= 2147439014 LenY= 2147417548 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. 0.7633 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -234.858937071943 -234.859084485435 -0.000147413491 -234.859106683173 -0.000022197738 -234.859113551235 -0.000006868062 -234.859117464478 -0.000003913244 -234.859118235030 -0.000000770551 -234.859055207397 0.000063027633 -234.859055404795 -0.000000197398 -234.859055418326 -0.000000013531 -234.859055421571 -0.000000003245 -234.859055423135 -0.000000001564 -234.859055423756 -0.000000000621 -234.859055423899 -0.000000000142 -234.859055423932 -0.000000000033 -234.859055423934 -0.000000000002 -234.859055423934 0.000000000000 -234.859055424 16 0.7614 2.319341559513e+02 -1.021698320614e+03 3.149719052525e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 2147483648 LenX= 2147439014 LenY= 2147417548 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. 0.7614 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -234.860061504396 -234.860202373633 -0.000140869237 -234.860221736769 -0.000019363135 -234.860227598244 -0.000005861476 -234.860230578200 -0.000002979955 -234.860231186168 -0.000000607969 -234.860166721782 0.000064464386 -234.860166889581 -0.000000167799 -234.860166898906 -0.000000009325 -234.860166901290 -0.000000002384 -234.860166902325 -0.000000001035 -234.860166902763 -0.000000000437 -234.860166902875 -0.000000000112 -234.860166902895 -0.000000000020 -234.860166902893 0.000000000001 -234.860166903 15 0.7599 2.319397904214e+02 -1.021722883642e+03 3.149811391258e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 2147483648 LenX= 2147439014 LenY= 2147417548 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. 0.7599 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -234.861194696334 -234.861329124422 -0.000134428088 -234.861346177290 -0.000017052867 -234.861351249599 -0.000005072310 -234.861353553248 -0.000002303649 -234.861354031098 -0.000000477850 -234.861287307256 0.000066723842 -234.861287451683 -0.000000144428 -234.861287458073 -0.000000006390 -234.861287460001 -0.000000001928 -234.861287460605 -0.000000000603 -234.861287460844 -0.000000000239 -234.861287460922 -0.000000000078 -234.861287460938 -0.000000000016 -234.861287460937 0.000000000001 -234.861287461 15 0.7587 2.319450312679e+02 -1.021733999745e+03 3.149836830010e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 2147483648 LenX= 2147439014 LenY= 2147417548 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. 0.7587 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -234.862315959114 -234.862443858454 -0.000127899339 -234.862458926202 -0.000015067748 -234.862463344309 -0.000004418107 -234.862465134195 -0.000001789886 -234.862396888757 0.000068245439 -234.862397065808 -0.000000177051 -234.862397087019 -0.000000021211 -234.862397097886 -0.000000010867 -234.862397102901 -0.000000005015 -234.862397104412 -0.000000001511 -234.862397104605 -0.000000000193 -234.862397104611 -0.000000000007 -234.862397104613 -0.000000000002 -234.862397105 14 0.7578 2.319498688935e+02 -1.021729326282e+03 3.149783812501e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 2147483648 LenX= 2147439014 LenY= 2147417548 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. 0.7578 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -234.863408123264 -234.863529261932 -0.000121138668 -234.863542597009 -0.000013335077 -234.863546454551 -0.000003857542 -234.863547845078 -0.000001390528 -234.863478253842 0.000069591236 -234.863478424204 -0.000000170362 -234.863478440941 -0.000000016737 -234.863478447699 -0.000000006758 -234.863478450886 -0.000000003187 -234.863478451684 -0.000000000798 -234.863478451826 -0.000000000141 -234.863478451832 -0.000000000007 -234.863478451831 0.000000000002 -234.863478452 14 0.7570 2.319542349938e+02 -1.021706166640e+03 3.149639456451e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 2147483648 LenX= 2147439014 LenY= 2147417548 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. 0.7570 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -234.864455875736 -234.864569940994 -0.000114065259 -234.864581796851 -0.000011855857 -234.864585179749 -0.000003382898 -234.864586271414 -0.000001091665 -234.864516537026 0.000069734388 -234.864516698847 -0.000000161821 -234.864516712242 -0.000000013395 -234.864516716806 -0.000000004564 -234.864516718847 -0.000000002040 -234.864516719327 -0.000000000481 -234.864516719398 -0.000000000071 -234.864516719409 -0.000000000011 -234.864516719 13 0.7564 2.319580363080e+02 -1.021661499484e+03 3.149389455422e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 2147483648 LenX= 2147439014 LenY= 2147417548 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. 0.7564 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -234.865448599067 -234.865555142667 -0.000106543599 -234.865565705541 -0.000010562875 -234.865568665952 -0.000002960410 -234.865569531034 -0.000000865083 -234.865500849833 0.000068681201 -234.865500996729 -0.000000146896 -234.865501007978 -0.000000011249 -234.865501011761 -0.000000003782 -234.865501013307 -0.000000001546 -234.865501013693 -0.000000000386 -234.865501013759 -0.000000000067 -234.865501013772 -0.000000000013 -234.865501013770 0.000000000002 -234.865501014 14 0.7560 2.319611861362e+02 -1.021592144898e+03 3.149018443635e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 2147483648 LenX= 2147439014 LenY= 2147417548 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. 0.7560 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -234.866380250692 -234.866478504946 -0.000098254254 -234.866487887288 -0.000009382342 -234.866490453010 -0.000002565722 -234.866491137962 -0.000000684952 -234.866424669468 0.000066468494 -234.866424798605 -0.000000129137 -234.866424808829 -0.000000010224 -234.866424812252 -0.000000003423 -234.866424813648 -0.000000001396 -234.866424813979 -0.000000000331 -234.866424814031 -0.000000000052 -234.866424814037 -0.000000000006 -234.866424814037 -0.000000000000 -234.866424814 14 0.7557 2.319636118814e+02 -1.021495092870e+03 3.148511839380e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 2147483648 LenX= 2147439014 LenY= 2147417548 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. 0.7557 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -234.867248358231 -234.867337394488 -0.000089036257 -234.867345659872 -0.000008265384 -234.867347849592 -0.000002189720 -234.867348396307 -0.000000546715 -234.867285196108 0.000063200199 -234.867285318899 -0.000000122791 -234.867285328657 -0.000000009758 -234.867285331675 -0.000000003018 -234.867285332817 -0.000000001142 -234.867285333069 -0.000000000252 -234.867285333113 -0.000000000044 -234.867285333119 -0.000000000006 -234.867285333122 -0.000000000003 -234.867285333 14 0.7554 2.319652475433e+02 -1.021367935645e+03 3.147858208802e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 2147483648 LenX= 2147439014 LenY= 2147417548 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. 0.7554 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -234.868052460589 -234.868131459163 -0.000078998574 -234.868138645592 -0.000007186430 -234.868140458473 -0.000001812881 -234.868140894983 -0.000000436510 -234.868082243765 0.000058651218 -234.868082403127 -0.000000159361 -234.868082415000 -0.000000011873 -234.868082417867 -0.000000002867 -234.868082418832 -0.000000000965 -234.868082419029 -0.000000000197 -234.868082419068 -0.000000000038 -234.868082419072 -0.000000000004 -234.868082419077 -0.000000000005 -234.868082419 14 0.7552 2.319659936302e+02 -1.021209313696e+03 3.147051579667e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 2147483648 LenX= 2147439014 LenY= 2147417548 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. 0.7552 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -234.868794476366 -234.868862999680 -0.000068523314 -234.868869185059 -0.000006185378 -234.868870637525 -0.000001452467 -234.868870985599 -0.000000348074 -234.868818662416 0.000052323183 -234.868818808509 -0.000000146093 -234.868818818011 -0.000000009503 -234.868818820075 -0.000000002064 -234.868818820763 -0.000000000687 -234.868818820891 -0.000000000129 -234.868818820918 -0.000000000026 -234.868818820920 -0.000000000003 -234.868818820919 0.000000000002 -234.868818821 14 0.7551 2.319657812454e+02 -1.021019602757e+03 3.146094093659e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 2147483648 LenX= 2147439014 LenY= 2147417548 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. 0.7551 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -234.869480567382 -234.869538899867 -0.000058332485 -234.869544225232 -0.000005325365 -234.869545369434 -0.000001144203 -234.869500769683 0.000044599751 -234.869500889145 -0.000000119462 -234.869500901892 -0.000000012746 -234.869500907196 -0.000000005305 -234.869500909071 -0.000000001875 -234.869500909314 -0.000000000243 -234.869500909345 -0.000000000031 -234.869500909351 -0.000000000005 -234.869500909352 -0.000000000001 -234.869500909 13 0.7550 2.319647353508e+02 -1.020802021769e+03 3.145001154117e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 2147483648 LenX= 2147439014 LenY= 2147417548 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. 0.7550 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -234.870118659225 -234.870167940509 -0.000049281284 -234.870172521844 -0.000004581335 -234.870136969192 0.000035552652 -234.870137274980 -0.000000305788 -234.870137336272 -0.000000061292 -234.870137365382 -0.000000029110 -234.870137372850 -0.000000007468 -234.870137373187 -0.000000000336 -234.870137373275 -0.000000000089 -234.870137373288 -0.000000000013 -234.870137373290 -0.000000000002 -234.870137373 12 0.7549 2.319630942205e+02 -1.020562294424e+03 3.143800595586e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 2147483648 LenX= 2147439014 LenY= 2147417548 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. 0.7549 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -234.870714921938 -234.870756582770 -0.000041660832 -234.870760482823 -0.000003900053 -234.870735199604 0.000025283218 -234.870735522155 -0.000000322551 -234.870735583228 -0.000000061072 -234.870735611113 -0.000000027885 -234.870735618099 -0.000000006986 -234.870735618411 -0.000000000312 -234.870735618488 -0.000000000076 -234.870735618503 -0.000000000015 -234.870735618505 -0.000000000002 -234.870735619 12 0.7548 2.319609914587e+02 -1.020306557044e+03 3.142522330008e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 2147483648 LenX= 2147439014 LenY= 2147417548 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. 0.7548 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -234.871274860665 -234.871310214291 -0.000035353626 -234.871313539469 -0.000003325178 -234.871299231489 0.000014307981 -234.871299530887 -0.000000299398 -234.871299584937 -0.000000054051 -234.871299609098 -0.000000024161 -234.871299615011 -0.000000005913 -234.871299615294 -0.000000000283 -234.871299615359 -0.000000000064 -234.871299615373 -0.000000000014 -234.871299615374 -0.000000000001 -234.871299615 12 0.7548 2.319585465821e+02 -1.020039351745e+03 3.141187996333e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 2147483648 LenX= 2147439014 LenY= 2147417548 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. 0.7548 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -234.871805425165 -234.871836047504 -0.000030622339 -234.871838997796 -0.000002950292 -234.871831973859 0.000007023936 -234.871832222781 -0.000000248922 -234.871832261820 -0.000000039038 -234.871832279840 -0.000000018020 -234.871832284056 -0.000000004216 -234.871832284343 -0.000000000287 -234.871832284385 -0.000000000042 -234.871832284396 -0.000000000011 -234.871832284397 -0.000000000000 -234.871832284 12 0.7548 2.319559368499e+02 -1.019764138864e+03 3.139814217632e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 2147483648 LenX= 2147439014 LenY= 2147417548 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. 0.7548 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -234.872310673071 -234.872337806498 -0.000027133426 -234.872340476217 -0.000002669719 -234.872337202517 0.000003273699 -234.872337423104 -0.000000220587 -234.872337454046 -0.000000030942 -234.872337468760 -0.000000014714 -234.872337471718 -0.000000002958 -234.872337472012 -0.000000000293 -234.872337472048 -0.000000000036 -234.872337472054 -0.000000000007 -234.872337472055 -0.000000000001 -234.872337472 12 0.7547 2.319533390819e+02 -1.019484556131e+03 3.138418559090e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 2147483648 LenX= 2147439014 LenY= 2147417548 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. 0.7547 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -234.872791604767 -234.872816038264 -0.000024433497 -234.872818469319 -0.000002431056 -234.872819126393 -0.000000657074 -234.872819339499 -0.000000213106 -234.872819370464 -0.000000030965 -234.872819384811 -0.000000014348 -234.872819387697 -0.000000002886 -234.872819387975 -0.000000000277 -234.872819388009 -0.000000000034 -234.872819388017 -0.000000000008 -234.872819388018 -0.000000000001 -234.872819388 12 0.7547 2.319508757926e+02 -1.019203036500e+03 3.137012566434e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 2147483648 LenX= 2147439014 LenY= 2147417548 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. 0.7547 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -234.873249842438 -234.873272234025 -0.000022391586 -234.873274484802 -0.000002250777 -234.873280851229 -0.000006366427 -234.873281096393 -0.000000245164 -234.873281129437 -0.000000033044 -234.873281144532 -0.000000015095 -234.873281147543 -0.000000003011 -234.873281147839 -0.000000000296 -234.873281147872 -0.000000000033 -234.873281147882 -0.000000000010 -234.873281147884 -0.000000000002 -234.873281148 12 0.7547 2.319485487037e+02 -1.018920434740e+03 3.135600156676e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 2147483648 LenX= 2147439014 LenY= 2147417548 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. 0.7547 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -234.873687507157 -234.873707980753 -0.000020473597 -234.873710027375 -0.000002046622 -234.873722444631 -0.000012417256 -234.873722657677 -0.000000213046 -234.873722684920 -0.000000027243 -234.873722697707 -0.000000012787 -234.873722700093 -0.000000002386 -234.873722700360 -0.000000000267 -234.873722700386 -0.000000000026 -234.873722700397 -0.000000000010 -234.873722700397 -0.000000000000 -234.873722700 12 0.7546 2.319463249662e+02 -1.018636050356e+03 3.134177493739e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 2147483648 LenX= 2147439014 LenY= 2147417548 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. 0.7546 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -234.874105017595 -234.874123390901 -0.000018373306 -234.874125209881 -0.000001818980 -234.874141958715 -0.000016748834 -234.874142144010 -0.000000185295 -234.874142164207 -0.000000020198 -234.874142174412 -0.000000010204 -234.874142175957 -0.000000001545 -234.874142176203 -0.000000000246 -234.874142176218 -0.000000000015 -234.874142176224 -0.000000000006 -234.874142176227 -0.000000000003 -234.874142176 12 0.7546 2.319441151281e+02 -1.018347030205e+03 3.132731627970e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 2147483648 LenX= 2147439014 LenY= 2147417548 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. 0.7546 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -234.874503413576 -234.874520081254 -0.000016667677 -234.874521743884 -0.000001662631 -234.874539971213 -0.000018227329 -234.874540150141 -0.000000178928 -234.874540167898 -0.000000017757 -234.874540177274 -0.000000009376 -234.874540178578 -0.000000001304 -234.874540178793 -0.000000000215 -234.874540178813 -0.000000000020 -234.874540178814 -0.000000000001 -234.874540178813 0.000000000001 -234.874540179 12 0.7546 2.319418966652e+02 -1.018053437081e+03 3.131264059348e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 2147483648 LenX= 2147439014 LenY= 2147417548 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. 0.7546 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -234.874882531524 -234.874898000608 -0.000015469084 -234.874899535187 -0.000001534579 -234.874919091642 -0.000019556455 -234.874919273051 -0.000000181409 -234.874919292039 -0.000000018988 -234.874919301746 -0.000000009706 -234.874919303400 -0.000000001655 -234.874919303609 -0.000000000209 -234.874919303629 -0.000000000020 -234.874919303632 -0.000000000003 -234.874919303633 -0.000000000001 -234.874919304 12 0.7546 2.319397066994e+02 -1.017757317372e+03 3.129784235983e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 2147483648 LenX= 2147439014 LenY= 2147417548 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. 0.7546 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -234.875242708333 -234.875256927925 -0.000014219592 -234.875258311931 -0.000001384007 -234.875280535145 -0.000022223213 -234.875280722832 -0.000000187688 -234.875280741895 -0.000000019062 -234.875280751546 -0.000000009651 -234.875280753322 -0.000000001776 -234.875280753512 -0.000000000190 -234.875280753534 -0.000000000022 -234.875280753535 -0.000000000001 -234.875280753535 0.000000000000 -234.875280754 12 0.7546 2.319377265789e+02 -1.017459737904e+03 3.128295661480e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 2147483648 LenX= 2147439014 LenY= 2147417548 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. 0.7546 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 (Enter /u/local/apps/gaussian/16_sse4/l716.exe) 0.000 0.000 0.000 0.000 0.000 0.000 65.317 -0.283 64.847 0.143 0.730 63.032 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 C C H H C H H H C C H H H C H H H 13 13 1 1 13 1 1 1 13 13 1 1 1 13 1 1 1 0.01264 0.03319 -0.00009 -0.00011 0.00831 -0.00018 -0.00014 0.00284 0.01704 -0.00174 0.00033 0.00010 0.00007 0.20521 -0.01375 -0.01374 -0.01375 14.21477 37.30685 -0.38421 -0.47100 9.34492 -0.79767 -0.64041 12.67465 19.15569 -1.95763 1.49537 0.46173 0.32428 230.69947 -61.45333 -61.41700 -61.44470 5.07218 13.31201 -0.13709 -0.16807 3.33450 -0.28463 -0.22852 4.52263 6.83523 -0.69853 0.53359 0.16476 0.11571 82.31931 -21.92808 -21.91511 -21.92500 4.74154 12.44423 -0.12816 -0.15711 3.11713 -0.26607 -0.21362 4.22781 6.38965 -0.65300 0.49880 0.15402 0.10817 76.95306 -20.49862 -20.48651 -20.49574 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 0.008430 0.019001 0.006015 0.002938 0.009015 0.002719 0.000505 0.005089 0.020486 0.003677 0.002116 0.001906 0.002148 0.932778 0.002472 -0.012560 -0.003200 -0.001051 -0.009017 -0.001639 0.000290 0.000065 -0.002862 0.003895 -0.010166 -0.014192 -0.001192 -0.001223 -0.000511 -0.001298 -0.495695 0.043208 0.036597 -0.072389 -0.007379 -0.009984 -0.004376 -0.003227 -0.009080 0.000143 -0.004399 0.005078 -0.006295 -0.002486 -0.000893 -0.001395 -0.000850 -0.437084 -0.045681 -0.024036 0.075590 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 -0.007929 -0.000459 -0.007102 -0.004573 0.015596 0.004056 0.004806 0.004921 0.013435 0.000233 -0.000418 -0.001000 0.002702 0.297030 -0.029920 0.014216 0.010787 -0.000882 -0.000542 0.004692 -0.002019 0.006753 0.004536 0.000117 -0.010555 0.019532 -0.000222 0.001272 -0.000297 -0.001413 -0.418860 0.001870 -0.016412 0.020067 0.000781 0.000190 -0.004287 0.001662 0.005842 0.002916 0.000387 -0.003882 0.007659 -0.001020 -0.000323 0.000147 -0.001737 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0.577 0.8161 0.0328 -0.0044 -0.0029 0.0073 -2.36 -1.54 3.899 -0.842 -0.549 1.391 -0.787 -0.514 1.301 7 H 1 -0.2371 0.9686 0.0751 0.6792 0.11 0.7257 0.6946 0.2231 -0.684 -0.0117 -0.0054 0.0171 -6.228 -2.876 9.104 -2.222 -1.026 3.248 -2.077 -0.959 3.037 8 H 1 -0.1673 0.9373 -0.3057 -0.5103 0.1829 0.8403 0.8435 0.2966 0.4477 -0.0191 -0.0165 0.0356 -2.561 -2.213 4.774 -0.914 -0.79 1.704 -0.854 -0.738 1.592 9 C 13 0.0123 0.4804 0.877 -0.0716 0.8752 -0.4784 0.9974 0.0569 -0.0452 -0.003 -7.0E-4 0.0037 -0.409 -0.088 0.497 -0.146 -0.031 0.177 -0.136 -0.029 0.166 10 C 13 -0.196 0.6206 0.7592 0.3126 0.7734 -0.5515 0.9294 -0.1292 0.3456 -0.0015 -0.0012 0.0026 -0.793 -0.62 1.412 -0.283 -0.221 0.504 -0.264 -0.207 0.471 11 H 1 0.0607 -0.0928 0.9938 0.3445 0.9364 0.0664 0.9368 -0.3384 -0.0888 -0.0014 -9.0E-4 0.0023 -0.761 -0.464 1.225 -0.272 -0.165 0.437 -0.254 -0.155 0.408 12 H 1 -0.3109 0.8437 0.4377 0.5238 -0.2322 0.8196 0.7931 0.484 -0.3697 -0.0032 -0.0013 0.0045 -1.705 -0.673 2.377 -0.608 -0.24 0.848 -0.569 -0.224 0.793 13 H 1 0.0714 0.6764 0.7331 -0.3184 0.712 -0.6259 0.9453 0.1887 -0.2661 -0.5551 -0.555 1.11 -74.483 -74.469 148.952 -26.577 -26.573 53.15 -24.845 -24.84 49.685 14 C 13 0.1559 0.4586 0.8749 0.9284 0.2343 -0.2883 -0.3372 0.8572 -0.3892 -0.075 -0.0057 0.0807 -40.039 -3.019 43.058 -14.287 -1.077 15.364 -13.356 -1.007 14.363 15 H 1 0.3248 -0.5194 0.7904 0.9452 0.1487 -0.2907 0.0335 0.8415 0.5392 -0.0752 -0.0053 0.0805 -40.138 -2.815 42.953 -14.322 -1.004 15.327 -13.389 -0.939 14.328 16 H 1 PT11037S Wed Apr 24 08:53:00 2024 -10.29359 -0.99259 -0.81954 -0.77076 -0.73355 -0.66989 -0.60960 -0.59956 -0.53493 -0.52356 -0.49737 -0.49599 -0.46657 -0.45213 -0.41531 -0.40348 -0.36293 -0.34472 -0.28632 0.13112 0.15510 0.16837 0.18106 0.19782 0.20486 0.21547 0.21802 0.22811 0.23535 0.24615 0.26477 0.28779 0.30469 0.33572 0.34316 0.43097 0.46913 0.50101 0.51396 0.53503 0.54173 0.56478 0.57823 0.60387 0.61320 0.65965 0.67669 0.68039 0.70143 0.70882 0.71389 0.72714 0.75215 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./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -234.854124 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 -0.02116 -0.02080 -0.02042 -0.02002 -0.01960 -0.01916 -0.01870 -0.01821 -0.01771 -0.01718 -0.01661 -0.01601 -0.01538 -0.01469 -0.01396 -0.01316 -0.01230 -0.01138 -0.01039 -0.00935 -0.00827 -0.00716 -0.00604 -0.00493 -0.00385 -0.00284 -0.00192 -0.00114 -0.00053 -0.00014 0.00000 -0.00015 -0.00063 -0.00145 -0.00264 -0.00421 -0.00613 -0.00839 -0.01096 -0.01380 -0.01688 -0.02016 -0.02359 -0.02715 -0.03079 -0.03448 -0.03821 -0.04194 -0.04567 -0.04937 -0.05304 -0.05665 -0.06020 -0.06368 -0.06707 -0.07038 -0.07360 -0.07671 -0.07970 -0.08259 -0.08535 -2.55948 -2.47415 -2.38882 -2.30349 -2.21817 -2.13284 -2.04751 -1.96219 -1.87687 -1.79156 -1.70626 -1.62096 -1.53568 -1.45040 -1.36511 -1.27982 -1.19453 -1.10922 -1.02391 -0.93859 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