Gaussian 16 24-Apr-2024 Gaussian 16 25-Dec-2016 ES64L-G16RevA.03 21 21 (5D, 7F) def2SVP 96.0856 0 2 AuxInfo=1/0/N:1;2;3;4;5;6;7;18;8;9;10;11;12;13;14;15;16;17;19;20;21/rA:21nC0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0C0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;/rC:-.1162,1.347,-.6483;-.3885,0,.0462;-.1161,-1.347,-.6482;1.3745,-1.3449,-.2246;1.2117,0,.4923;1.3744,1.345,-.2246;.0861,0,1.4574;-.7353,2.178,-.273;-.2608,1.2847,-1.7359;-.2607,-1.2848,-1.7359;-.7351,-2.1781,-.2729;1.7032,-2.1753,.4209;2.0683,-1.2829,-1.0742;2.0682,1.2831,-1.0742;1.703,2.1754,.4209;-.082,.9155,2.0333;-.082,-.9156,2.0333;-2.8327,0,-.0243;-3.0096,-.9365,.5067;-3.0096,.9356,.5081;-2.9263,.0007,-1.112; /u/local/apps/gaussian/16_sse4/g16 /u/local/apps/gaussian/16_sse4/l1.exe "/work/2944687.1.pod_smp.q/Gau-28069.inp" -scrdir="/work/2944687.1.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 18 19 20 21 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 12 1 1 1 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 1 1 1 1 1 1 1 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 -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 21 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. -10.29962 -10.29956 -10.29138 -1.01887 -0.85627 -0.81281 -0.77349 -0.74645 -0.69143 -0.66290 -0.58314 -0.56069 -0.55994 -0.50940 -0.50068 -0.48566 -0.48366 -0.48032 -0.47017 -0.46991 -0.43428 -0.41261 -0.38496 -0.37485 -0.31374 -0.23711 0.12484 0.13117 0.15117 0.16055 0.16867 0.18341 0.19637 0.21272 0.21279 0.22236 0.22799 0.24006 0.24452 0.25755 0.27861 0.28212 0.30542 0.33142 0.34185 0.34679 0.38867 0.44189 0.45421 0.48030 0.48622 0.51573 0.54011 0.55438 0.56389 0.56909 0.58656 0.64246 0.64809 0.65384 0.66055 0.67046 0.70665 0.71802 0.72104 0.72933 0.72939 0.74423 0.75568 0.75973 0.76348 0.76740 0.78299 0.79070 0.79095 0.79615 0.80463 0.81507 0.82720 0.83172 0.84034 0.84224 0.92300 0.97177 0.98389 0.99881 1.06410 1.09372 1.12535 1.19081 1.20037 1.28694 1.28753 1.32294 1.34456 1.35090 1.40452 1.50023 1.51828 1.58235 1.59669 1.60662 1.63796 1.66804 1.67786 1.69904 1.72050 1.75580 1.76743 1.76826 1.78486 1.81506 1.84227 1.85057 1.85834 1.88251 1.88352 1.88864 1.89966 1.90370 1.90850 1.92653 1.94431 1.97446 1.97700 2.00455 2.00686 2.01853 2.06413 2.09165 2.10321 2.15640 2.16490 2.17844 2.21234 2.21381 2.25365 2.25621 2.29745 2.33042 2.35003 2.35430 2.39016 2.40618 2.44197 2.44305 2.46521 2.50820 2.53063 2.59289 2.61808 2.62357 2.68898 2.73900 2.76659 2.85733 2.87195 2.89492 2.91096 2.93072 2.96442 2.96937 2.99062 3.00219 3.00990 3.01210 3.01785 3.04300 3.04505 3.16752 3.18104 3.21137 -10.30745 -10.30656 -10.30000 -10.29995 -10.29948 -10.29942 -10.29887 -10.28020 -1.01555 -0.85550 -0.81192 -0.76569 -0.71388 -0.69099 -0.66091 -0.58239 -0.55979 -0.55745 -0.50838 -0.49514 -0.48016 -0.47690 -0.47415 -0.46839 -0.46536 -0.43349 -0.41207 -0.38356 -0.37311 -0.26916 0.02457 0.12678 0.14576 0.15582 0.16116 0.17612 0.18363 0.19736 0.21387 0.21455 0.22487 0.23233 0.24041 0.24867 0.26161 0.27888 0.28419 0.30627 0.33220 0.34227 0.34951 0.38995 0.44221 0.45517 0.48054 0.48752 0.51663 0.54403 0.56892 0.56992 0.58874 0.59201 0.64281 0.64825 0.66017 0.66144 0.67963 0.70987 0.72177 0.72263 0.73099 0.73113 0.74540 0.75612 0.76524 0.76670 0.77009 0.78474 0.79200 0.79398 0.80059 0.80799 0.82033 0.82831 0.83714 0.84163 0.84485 0.93273 0.97387 0.98477 1.00349 1.07082 1.09584 1.12844 1.19425 1.20142 1.28755 1.30367 1.34160 1.34783 1.35376 1.40572 1.50176 1.52101 1.58103 1.59824 1.60742 1.63946 1.67092 1.67894 1.70030 1.72149 1.75791 1.76853 1.76868 1.78643 1.81545 1.84323 1.85583 1.85967 1.88356 1.88700 1.89156 1.90073 1.90783 1.90876 1.92770 1.95649 1.97479 1.97841 2.00547 2.00867 2.02058 2.09250 2.09729 2.10371 2.16056 2.16561 2.18394 2.23574 2.23900 2.25756 2.25769 2.29861 2.33309 2.35158 2.35558 2.39140 2.40779 2.46249 2.46642 2.47025 2.50869 2.53274 2.59348 2.61848 2.62409 2.68980 2.73948 2.76761 2.85800 2.87260 2.89618 2.92642 2.93221 2.96458 2.97510 2.99136 3.00625 3.01826 3.02478 3.02522 3.04432 3.04635 3.16801 3.18145 3.21197 0.3891 0.0000 -0.4194 0.5721 -55.1463 -49.7905 -49.4334 -0.0001 -1.5962 -0.0000 -3.6895 1.6662 2.0233 -0.0001 -1.5962 -0.0000 9.8900 -0.0016 -2.5182 -1.0799 0.0000 -3.4382 -1.5300 0.0014 4.0062 -0.0004 -735.1821 -408.0124 -231.1374 -0.0006 -10.4226 0.0047 -0.0000 -3.3410 -0.0002 -176.0203 -151.0192 -104.9768 -0.0001 -1.2617 -0.0047 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 96.0856 AuxInfo=1/0/N:1;2;3;4;5;6;7;18;8;9;10;11;12;13;14;15;16;17;19;20;21/rA:21nC0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0C0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;/rC:-.1128,1.3662,-.6481;-.2977,0,.0287;-.1127,-1.3662,-.6481;1.3901,-1.3671,-.2322;1.2037,0,.4467;1.3899,1.3672,-.2322;.11,0,1.4588;-.7461,2.1784,-.256;-.2576,1.3195,-1.7366;-.2574,-1.3195,-1.7366;-.7459,-2.1785,-.256;1.7293,-2.1834,.4256;2.0723,-1.3197,-1.0924;2.0721,1.3199,-1.0924;1.7291,2.1835,.4257;-.0517,.9172,2.0321;-.0516,-.9173,2.0321;-3.2244,0,-.0543;-3.2342,-.9439,.49;-3.2342,.9432,.4911;-3.1392,.0006,-1.1417; 0.000000 1.535841 0.000000 2.732404 1.535841 0.000000 3.146797 2.187592 1.559247 0.000000 2.190453 1.558544 2.190453 1.537704 0.000000 1.559246 2.187592 3.146799 2.734255 1.537704 0.000000 2.520949 1.487089 2.520949 2.523243 1.490175 2.523242 0.000000 1.102087 2.242250 3.622079 4.139370 3.006807 2.285053 2.901535 0.000000 1.099026 2.204283 2.901501 3.492203 2.939846 2.231538 3.476560 1.780060 0.000000 2.901504 2.204284 1.099026 2.231539 2.939849 3.492210 3.476561 3.829698 2.639016 0.000000 3.622080 2.242250 1.102087 2.285051 3.006805 4.139371 2.901533 4.356918 3.829699 1.780060 0.000000 4.140783 3.005625 2.283373 1.101923 2.245928 3.626929 2.908067 5.061429 4.570910 3.060844 2.567405 0.000000 3.490821 2.935166 2.230121 1.098895 2.205601 2.902561 3.478566 4.569429 3.578874 2.417122 3.062555 1.779877 0.000000 2.230121 2.935168 3.490826 2.902562 2.205601 1.098895 3.478565 3.062556 2.417120 3.578885 4.569432 3.833395 2.639583 0.000000 2.283372 3.005624 4.140784 3.626929 2.245928 1.101923 2.908064 2.567408 3.060844 4.570915 5.061428 4.366960 3.833395 1.779877 0.000000 2.718247 2.217100 3.521570 3.524736 2.220596 2.721722 1.093700 2.703343 3.795661 4.387290 3.911624 3.920064 4.390619 3.799370 2.712138 0.000000 3.521570 2.217100 2.718247 2.721725 2.220596 3.524736 1.093700 3.911625 4.387289 3.795661 2.703339 2.712144 3.799373 4.390619 3.920061 1.834498 0.000000 3.449844 2.927870 3.449941 4.816017 4.456396 4.815947 3.661688 3.305795 3.656975 3.657060 3.305960 5.434823 5.556435 5.556379 5.434722 3.906472 3.906528 0.000000 4.046662 3.118799 3.349319 4.699462 4.537462 5.219766 3.607437 4.061563 4.352178 3.736332 2.876186 5.116414 5.550152 5.982184 5.866896 3.996299 3.536623 1.089645 0.000000 3.349596 3.118696 4.046629 5.219608 4.537237 4.699510 3.606893 2.876498 3.736906 4.352430 4.061374 5.866571 5.982187 5.550342 5.116364 3.535998 3.995566 1.089648 1.887155 0.000000 3.356712 3.073059 3.357325 4.817882 4.624255 4.817455 4.161712 3.354717 3.224463 3.225076 3.355701 5.561392 5.376323 5.375955 5.560798 4.521686 4.521991 1.090723 1.887768 1.887766 0.000000 2.8432014 1.7105470 1.4180999 Grimme-D2 -0.0145193886 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 185 185 185 185 185 MxSgAt= 21 MxSgA2= 21. 0 forward 96.0856 0 2 AuxInfo=1/0/N:1;2;3;4;5;6;7;18;8;9;10;11;12;13;14;15;16;17;19;20;21/rA:21nC0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0C0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;/rC:-.1162,1.347,-.6483;-.3885,0,.0462;-.1161,-1.347,-.6482;1.3745,-1.3449,-.2246;1.2117,0,.4923;1.3744,1.345,-.2246;.0861,0,1.4574;-.7353,2.178,-.273;-.2608,1.2847,-1.7359;-.2607,-1.2848,-1.7359;-.7351,-2.1781,-.2729;1.7032,-2.1753,.4209;2.0683,-1.2829,-1.0742;2.0682,1.2831,-1.0742;1.703,2.1754,.4209;-.082,.9155,2.0333;-.082,-.9156,2.0333;-2.8327,0,-.0243;-3.0096,-.9365,.5067;-3.0096,.9356,.5081;-2.9263,.0007,-1.112; 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 96.0856 AuxInfo=1/0/N:1;2;3;4;5;6;7;18;8;9;10;11;12;13;14;15;16;17;19;20;21/rA:21nC0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0C0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;/rC:-.1162,1.3469,-.6483;-.3885,0,.0462;-.1161,-1.347,-.6482;1.3745,-1.3448,-.2246;1.2117,0,.4923;1.3744,1.345,-.2246;.0861,0,1.4574;-.7353,2.178,-.273;-.2608,1.2847,-1.7359;-.2607,-1.2848,-1.7359;-.7351,-2.1781,-.2729;1.7032,-2.1753,.4209;2.0683,-1.2829,-1.0742;2.0682,1.2831,-1.0742;1.703,2.1754,.4209;-.0821,.9155,2.0333;-.082,-.9156,2.0333;-2.8327,0,-.0243;-3.0096,-.9365,.5067;-3.0096,.9356,.5081;-2.9263,.0007,-1.112; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 21 21 21 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 -0.0145138781 1 forward 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 96.0856 AuxInfo=1/0/N:1;2;3;4;5;6;7;18;8;9;10;11;12;13;14;15;16;17;19;20;21/rA:21nC0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0C0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;/rC:-.1484,1.3457,-.6607;-.4316,0,.0341;-.1483,-1.3458,-.6607;1.3416,-1.3434,-.2373;1.1836,0,.4829;1.3415,1.3435,-.2372;.054,0,1.4429;-.7659,2.1779,-.2853;-.2933,1.284,-1.7483;-.2933,-1.2841,-1.7483;-.7657,-2.178,-.2852;1.6691,-2.1744,.4082;2.0359,-1.282,-1.0865;2.0358,1.2822,-1.0864;1.6689,2.1746,.4083;-.1142,.9153,2.0194;-.1141,-.9153,2.0194;-2.8576,0,-.0364;-3.0439,-.9356,.4937;-3.0439,.9347,.495;-2.9615,.0007,-1.1234; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 21 21 21 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 -0.0145071058 2 forward 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 96.0856 AuxInfo=1/0/N:1;2;3;4;5;6;7;18;8;9;10;11;12;13;14;15;16;17;19;20;21/rA:21nC0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0C0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;/rC:-.1483,1.3445,-.6607;-.4425,0,.0341;-.1481,-1.3446,-.6607;1.3412,-1.3421,-.2375;1.1883,0,.4857;1.3411,1.3422,-.2375;.0543,0,1.4406;-.7641,2.1777,-.285;-.2935,1.2835,-1.7483;-.2934,-1.2836,-1.7483;-.7639,-2.1778,-.2849;1.6674,-2.1736,.4081;2.0359,-1.2814,-1.0864;2.0358,1.2816,-1.0864;1.6671,2.1737,.4081;-.1139,.9151,2.0177;-.1138,-.9151,2.0177;-2.8507,0,-.0362;-3.0461,-.9346,.493;-3.0461,.9337,.4944;-2.9647,.0007,-1.1225; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 21 21 21 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 -0.0144997903 3 forward 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 96.0856 AuxInfo=1/0/N:1;2;3;4;5;6;7;18;8;9;10;11;12;13;14;15;16;17;19;20;21/rA:21nC0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0C0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;/rC:-.1481,1.3434,-.6607;-.4535,0,.0339;-.148,-1.3435,-.6607;1.341,-1.3409,-.2376;1.1935,0,.4886;1.3408,1.341,-.2376;.0546,0,1.4383;-.7625,2.1773,-.2845;-.2936,1.2831,-1.7483;-.2935,-1.2832,-1.7483;-.7623,-2.1774,-.2844;1.6656,-2.1728,.4081;2.036,-1.281,-1.0863;2.0359,1.2812,-1.0863;1.6654,2.1729,.4081;-.1136,.9149,2.016;-.1135,-.9149,2.016;-2.8443,0,-.0359;-3.0483,-.9336,.4923;-3.0483,.9328,.4937;-2.9678,.0007,-1.1215; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 21 21 21 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 -0.0144922540 4 forward 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 96.0856 AuxInfo=1/0/N:1;2;3;4;5;6;7;18;8;9;10;11;12;13;14;15;16;17;19;20;21/rA:21nC0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0C0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;/rC:-.148,1.3423,-.6607;-.4646,0,.0335;-.1479,-1.3424,-.6607;1.3407,-1.3396,-.2377;1.1988,0,.4914;1.3406,1.3397,-.2377;.055,0,1.436;-.7609,2.1769,-.2839;-.2937,1.2828,-1.7483;-.2937,-1.2829,-1.7483;-.7607,-2.177,-.2838;1.6639,-2.1719,.4081;2.036,-1.2807,-1.0862;2.0359,1.2809,-1.0862;1.6637,2.1721,.4081;-.1132,.9147,2.0143;-.1132,-.9147,2.0143;-2.838,0,-.0357;-3.0505,-.9326,.4916;-3.0505,.9318,.493;-2.9709,.0007,-1.1205; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 21 21 21 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 -0.0144845968 5 forward 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 96.0856 AuxInfo=1/0/N:1;2;3;4;5;6;7;18;8;9;10;11;12;13;14;15;16;17;19;20;21/rA:21nC0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0C0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;/rC:-.148,1.3412,-.6607;-.4757,0,.0332;-.1479,-1.3413,-.6607;1.3405,-1.3384,-.2378;1.2044,0,.4941;1.3404,1.3385,-.2378;.0553,0,1.4337;-.7593,2.1765,-.2832;-.2939,1.2826,-1.7483;-.2938,-1.2827,-1.7483;-.7591,-2.1766,-.2832;1.6622,-2.1711,.4082;2.0361,-1.2804,-1.0862;2.036,1.2806,-1.0861;1.6619,2.1713,.4082;-.1129,.9145,2.0127;-.1128,-.9145,2.0127;-2.8319,0,-.0355;-3.0527,-.9316,.4909;-3.0527,.9308,.4923;-2.974,.0007,-1.1195; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 21 21 21 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 -0.0144769050 6 forward 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 96.0856 AuxInfo=1/0/N:1;2;3;4;5;6;7;18;8;9;10;11;12;13;14;15;16;17;19;20;21/rA:21nC0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0C0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;/rC:-.148,1.3401,-.6607;-.4868,0,.0327;-.1479,-1.3402,-.6606;1.3404,-1.3372,-.2379;1.2101,0,.4969;1.3403,1.3373,-.2379;.0556,0,1.4314;-.7577,2.176,-.2825;-.294,1.2825,-1.7483;-.2939,-1.2825,-1.7483;-.7575,-2.1761,-.2825;1.6604,-2.1703,.4083;2.0361,-1.2802,-1.0861;2.036,1.2804,-1.0861;1.6602,2.1705,.4083;-.1125,.9143,2.0111;-.1124,-.9143,2.0111;-2.8259,0,-.0353;-3.0548,-.9306,.4903;-3.0548,.9297,.4916;-2.977,.0007,-1.1185; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 21 21 21 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 -0.0144692604 7 forward 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 96.0856 AuxInfo=1/0/N:1;2;3;4;5;6;7;18;8;9;10;11;12;13;14;15;16;17;19;20;21/rA:21nC0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0C0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;/rC:-.1481,1.339,-.6606;-.4978,0,.0322;-.1479,-1.3391,-.6606;1.3402,-1.3359,-.2379;1.2158,0,.4996;1.3401,1.336,-.2379;.0558,0,1.4292;-.7561,2.1756,-.2818;-.2941,1.2823,-1.7483;-.294,-1.2824,-1.7483;-.7559,-2.1757,-.2817;1.6586,-2.1696,.4084;2.0361,-1.28,-1.0861;2.036,1.2802,-1.086;1.6583,2.1697,.4084;-.1121,.9141,2.0095;-.112,-.9141,2.0095;-2.8199,0,-.0352;-3.0568,-.9295,.4896;-3.0568,.9287,.4909;-2.9799,.0007,-1.1173; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 21 21 21 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 -0.0144617327 8 forward 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 96.0856 AuxInfo=1/0/N:1;2;3;4;5;6;7;18;8;9;10;11;12;13;14;15;16;17;19;20;21/rA:21nC0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0C0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;/rC:-.1482,1.3379,-.6606;-.5088,0,.0316;-.1481,-1.3379,-.6605;1.3401,-1.3347,-.2379;1.2217,0,.5022;1.34,1.3348,-.2379;.056,0,1.4269;-.7546,2.1751,-.281;-.2942,1.2822,-1.7483;-.2942,-1.2823,-1.7483;-.7544,-2.1752,-.2809;1.6567,-2.1688,.4086;2.0361,-1.2799,-1.086;2.036,1.2801,-1.086;1.6565,2.1689,.4086;-.1117,.9139,2.0079;-.1117,-.9139,2.0079;-2.8139,0,-.035;-3.0587,-.9285,.4889;-3.0588,.9276,.4901;-2.9827,.0007,-1.1162; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 21 21 21 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 -0.0144543823 9 forward 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 96.0856 AuxInfo=1/0/N:1;2;3;4;5;6;7;18;8;9;10;11;12;13;14;15;16;17;19;20;21/rA:21nC0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0C0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;/rC:-.1483,1.3367,-.6605;-.5198,0,.0309;-.1482,-1.3368,-.6605;1.34,-1.3334,-.2378;1.2275,0,.5049;1.3399,1.3335,-.2378;.0562,0,1.4246;-.753,2.1747,-.2802;-.2944,1.2822,-1.7483;-.2943,-1.2823,-1.7483;-.7528,-2.1748,-.2802;1.6548,-2.1681,.4087;2.0361,-1.2798,-1.086;2.036,1.28,-1.086;1.6546,2.1682,.4087;-.1114,.9137,2.0064;-.1113,-.9137,2.0064;-2.8078,0,-.0348;-3.0605,-.9274,.4881;-3.0605,.9265,.4894;-2.9854,.0007,-1.115; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 21 21 21 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 -0.0144472620 10 forward 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 96.0856 AuxInfo=1/0/N:1;2;3;4;5;6;7;18;8;9;10;11;12;13;14;15;16;17;19;20;21/rA:21nC0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0C0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;/rC:-.1486,1.3356,-.6604;-.5308,0,.0302;-.1484,-1.3356,-.6604;1.34,-1.3321,-.2378;1.2333,0,.5075;1.3398,1.3322,-.2378;.0563,0,1.4224;-.7514,2.1743,-.2794;-.2945,1.2822,-1.7484;-.2944,-1.2823,-1.7483;-.7512,-2.1744,-.2794;1.6529,-2.1674,.4088;2.0361,-1.2798,-1.086;2.036,1.28,-1.086;1.6527,2.1675,.4088;-.111,.9135,2.0049;-.1109,-.9135,2.0049;-2.8017,0,-.0345;-3.0621,-.9262,.4874;-3.0622,.9254,.4887;-2.9879,.0007,-1.1137; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 21 21 21 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 -0.0144404203 11 forward 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 96.0856 AuxInfo=1/0/N:1;2;3;4;5;6;7;18;8;9;10;11;12;13;14;15;16;17;19;20;21/rA:21nC0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0C0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;/rC:-.1488,1.3344,-.6604;-.5417,0,.0295;-.1487,-1.3345,-.6603;1.3399,-1.3308,-.2377;1.2391,0,.51;1.3398,1.3309,-.2377;.0564,0,1.4201;-.7498,2.174,-.2787;-.2946,1.2822,-1.7484;-.2946,-1.2823,-1.7484;-.7496,-2.1741,-.2786;1.6509,-2.1667,.4089;2.036,-1.2798,-1.086;2.036,1.2799,-1.086;1.6507,2.1668,.4089;-.1106,.9132,2.0035;-.1105,-.9133,2.0035;-2.7955,0,-.0343;-3.0636,-.9251,.4867;-3.0636,.9242,.488;-2.9901,.0007,-1.1124; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 21 21 21 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 -0.0144339080 12 forward 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 96.0856 AuxInfo=1/0/N:1;2;3;4;5;6;7;18;8;9;10;11;12;13;14;15;16;17;19;20;21/rA:21nC0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0C0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;/rC:-.1492,1.3332,-.6603;-.5526,0,.0288;-.1491,-1.3333,-.6603;1.3398,-1.3295,-.2376;1.2449,0,.5126;1.3397,1.3296,-.2376;.0565,0,1.4178;-.7482,2.1737,-.2779;-.2948,1.2822,-1.7484;-.2947,-1.2823,-1.7484;-.748,-2.1738,-.2779;1.6489,-2.166,.409;2.036,-1.2797,-1.086;2.0359,1.2799,-1.086;1.6487,2.1661,.409;-.1102,.913,2.0021;-.1101,-.913,2.0021;-2.7892,0,-.0341;-3.0648,-.9239,.486;-3.0648,.923,.4873;-2.9921,.0007,-1.111; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 21 21 21 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 -0.0144277802 13 forward 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 96.0856 AuxInfo=1/0/N:1;2;3;4;5;6;7;18;8;9;10;11;12;13;14;15;16;17;19;20;21/rA:21nC0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0C0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;/rC:-.1496,1.332,-.6602;-.5635,0,.028;-.1495,-1.332,-.6602;1.3398,-1.3281,-.2375;1.2507,0,.5151;1.3396,1.3282,-.2375;.0565,0,1.4155;-.7466,2.1735,-.2772;-.2949,1.2823,-1.7485;-.2948,-1.2824,-1.7485;-.7464,-2.1736,-.2772;1.6469,-2.1654,.409;2.0359,-1.2798,-1.0861;2.0358,1.2799,-1.086;1.6467,2.1655,.4091;-.1098,.9127,2.0008;-.1097,-.9127,2.0008;-2.7829,0,-.0339;-3.0657,-.9227,.4853;-3.0657,.9218,.4865;-2.9939,.0007,-1.1096; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 21 21 21 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 -0.0144220927 14 forward 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 96.0856 AuxInfo=1/0/N:1;2;3;4;5;6;7;18;8;9;10;11;12;13;14;15;16;17;19;20;21/rA:21nC0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0C0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;/rC:-.15,1.3307,-.6601;-.5743,0,.0273;-.1499,-1.3308,-.6601;1.3397,-1.3267,-.2373;1.2564,0,.5176;1.3396,1.3268,-.2373;.0565,0,1.4132;-.745,2.1734,-.2765;-.2951,1.2824,-1.7486;-.295,-1.2825,-1.7485;-.7448,-2.1735,-.2765;1.6448,-2.1648,.409;2.0357,-1.2798,-1.0861;2.0356,1.28,-1.0861;1.6446,2.1649,.4091;-.1094,.9124,1.9994;-.1093,-.9124,1.9995;-2.7764,0,-.0336;-3.0664,-.9214,.4845;-3.0664,.9206,.4858;-2.9953,.0007,-1.1082; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 21 21 21 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 -0.0144168996 15 forward 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 96.0856 AuxInfo=1/0/N:1;2;3;4;5;6;7;18;8;9;10;11;12;13;14;15;16;17;19;20;21/rA:21nC0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0C0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;/rC:-.1505,1.3295,-.66;-.585,0,.0265;-.1504,-1.3295,-.66;1.3396,-1.3253,-.2372;1.262,0,.5201;1.3395,1.3254,-.2371;.0564,0,1.4108;-.7433,2.1734,-.2759;-.2952,1.2825,-1.7486;-.2951,-1.2826,-1.7486;-.7431,-2.1735,-.2758;1.6427,-2.1642,.409;2.0356,-1.2798,-1.0861;2.0355,1.28,-1.0861;1.6425,2.1643,.409;-.109,.912,1.9982;-.1089,-.912,1.9982;-2.7698,0,-.0334;-3.0668,-.9202,.4838;-3.0668,.9194,.4851;-2.9964,.0007,-1.1067; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 21 21 21 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 -0.0144122539 16 forward 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 96.0856 AuxInfo=1/0/N:1;2;3;4;5;6;7;18;8;9;10;11;12;13;14;15;16;17;19;20;21/rA:21nC0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0C0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;/rC:-.1511,1.3281,-.6599;-.5957,0,.0257;-.151,-1.3282,-.6599;1.3395,-1.3238,-.237;1.2675,0,.5225;1.3394,1.3239,-.237;.0563,0,1.4084;-.7416,2.1734,-.2753;-.2953,1.2827,-1.7487;-.2953,-1.2828,-1.7487;-.7414,-2.1735,-.2753;1.6405,-2.1637,.4089;2.0354,-1.2799,-1.0862;2.0353,1.28,-1.0862;1.6403,2.1638,.409;-.1086,.9116,1.9969;-.1085,-.9117,1.9969;-2.7631,0,-.0331;-3.0668,-.9189,.4831;-3.0669,.9181,.4844;-2.9971,.0007,-1.1052; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 21 21 21 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 -0.0144082095 17 forward 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 96.0856 AuxInfo=1/0/N:1;2;3;4;5;6;7;18;8;9;10;11;12;13;14;15;16;17;19;20;21/rA:21nC0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0C0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;/rC:-.1517,1.3268,-.6598;-.6063,0,.0249;-.1516,-1.3268,-.6598;1.3394,-1.3223,-.2368;1.273,0,.525;1.3393,1.3224,-.2368;.0562,0,1.406;-.7398,2.1735,-.2748;-.2955,1.2829,-1.7488;-.2954,-1.283,-1.7488;-.7396,-2.1736,-.2747;1.6383,-2.1631,.4088;2.0351,-1.2799,-1.0863;2.035,1.2801,-1.0862;1.6381,2.1632,.4088;-.1082,.9112,1.9957;-.1081,-.9112,1.9957;-2.7563,0,-.0329;-3.0665,-.9177,.4825;-3.0666,.9169,.4837;-2.9974,.0007,-1.1036; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 21 21 21 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 -0.0144048219 18 forward 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 96.0856 AuxInfo=1/0/N:1;2;3;4;5;6;7;18;8;9;10;11;12;13;14;15;16;17;19;20;21/rA:21nC0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0C0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;/rC:-.1524,1.3254,-.6597;-.6169,0,.0241;-.1523,-1.3255,-.6596;1.3393,-1.3208,-.2366;1.2783,0,.5275;1.3392,1.3209,-.2366;.056,0,1.4036;-.738,2.1737,-.2743;-.2956,1.2831,-1.7489;-.2955,-1.2832,-1.7489;-.7378,-2.1738,-.2743;1.6361,-2.1626,.4087;2.0348,-1.28,-1.0863;2.0347,1.2801,-1.0863;1.6359,2.1627,.4087;-.1079,.9108,1.9944;-.1078,-.9108,1.9944;-2.7494,0,-.0326;-3.0659,-.9164,.4818;-3.0659,.9156,.4831;-2.9974,.0007,-1.1021; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 21 21 21 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 -0.0144021477 19 forward 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 96.0856 AuxInfo=1/0/N:1;2;3;4;5;6;7;18;8;9;10;11;12;13;14;15;16;17;19;20;21/rA:21nC0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0C0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;/rC:-.1532,1.324,-.6595;-.6274,0,.0234;-.1531,-1.3241,-.6595;1.3392,-1.3192,-.2363;1.2835,0,.5299;1.339,1.3193,-.2363;.0558,0,1.4011;-.7362,2.1739,-.2739;-.2958,1.2833,-1.749;-.2957,-1.2834,-1.749;-.736,-2.174,-.2738;1.6339,-2.1621,.4084;2.0345,-1.28,-1.0864;2.0344,1.2802,-1.0864;1.6336,2.1622,.4085;-.1075,.9103,1.9932;-.1074,-.9103,1.9932;-2.7422,0,-.0323;-3.0649,-.9152,.4812;-3.0649,.9144,.4824;-2.9969,.0007,-1.1006; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 21 21 21 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 -0.0144002407 20 forward 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 96.0856 AuxInfo=1/0/N:1;2;3;4;5;6;7;18;8;9;10;11;12;13;14;15;16;17;19;20;21/rA:21nC0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0C0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;/rC:-.154,1.3226,-.6594;-.6377,0,.0226;-.1539,-1.3226,-.6594;1.339,-1.3176,-.2361;1.2885,0,.5324;1.3389,1.3177,-.2361;.0556,0,1.3985;-.7343,2.1742,-.2735;-.2959,1.2835,-1.7491;-.2958,-1.2836,-1.7491;-.7341,-2.1743,-.2735;1.6316,-2.1616,.4082;2.0342,-1.28,-1.0865;2.0341,1.2802,-1.0865;1.6313,2.1618,.4082;-.1072,.9098,1.992;-.1071,-.9098,1.992;-2.7349,0,-.0319;-3.0634,-.914,.4806;-3.0635,.9131,.4818;-2.9959,.0007,-1.099; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 21 21 21 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 -0.0143991498 21 forward 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 96.0856 AuxInfo=1/0/N:1;2;3;4;5;6;7;18;8;9;10;11;12;13;14;15;16;17;19;20;21/rA:21nC0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0C0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;/rC:-.1548,1.3211,-.6593;-.648,0,.0218;-.1547,-1.3212,-.6593;1.3388,-1.316,-.2359;1.2934,0,.5348;1.3387,1.3161,-.2359;.0553,0,1.396;-.7324,2.1746,-.2732;-.2961,1.2838,-1.7492;-.296,-1.2839,-1.7492;-.7322,-2.1747,-.2732;1.6292,-2.1612,.4079;2.0338,-1.2801,-1.0866;2.0337,1.2802,-1.0865;1.629,2.1613,.4079;-.1069,.9092,1.9908;-.1068,-.9093,1.9908;-2.7274,0,-.0316;-3.0616,-.9127,.48;-3.0616,.9119,.4813;-2.9945,.0007,-1.0974; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 21 21 21 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 -0.0143989193 22 forward 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 96.0856 AuxInfo=1/0/N:1;2;3;4;5;6;7;18;8;9;10;11;12;13;14;15;16;17;19;20;21/rA:21nC0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0C0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;/rC:-.1557,1.3196,-.6592;-.6582,0,.0211;-.1556,-1.3197,-.6591;1.3387,-1.3144,-.2356;1.2981,0,.5372;1.3385,1.3145,-.2356;.0549,0,1.3934;-.7305,2.175,-.273;-.2962,1.284,-1.7493;-.2961,-1.2841,-1.7493;-.7303,-2.1751,-.273;1.6269,-2.1608,.4075;2.0333,-1.28,-1.0866;2.0332,1.2802,-1.0866;1.6267,2.1609,.4075;-.1067,.9087,1.9896;-.1066,-.9087,1.9896;-2.7198,0,-.0312;-3.0594,-.9115,.4794;-3.0594,.9107,.4807;-2.9927,.0007,-1.0959; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 21 21 21 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 -0.0143995940 23 forward 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 96.0856 AuxInfo=1/0/N:1;2;3;4;5;6;7;18;8;9;10;11;12;13;14;15;16;17;19;20;21/rA:21nC0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0C0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;/rC:-.1567,1.3181,-.659;-.6683,0,.0203;-.1566,-1.3181,-.659;1.3384,-1.3127,-.2354;1.3026,0,.5396;1.3383,1.3128,-.2354;.0545,0,1.3909;-.7286,2.1754,-.2728;-.2964,1.2843,-1.7494;-.2963,-1.2844,-1.7494;-.7284,-2.1755,-.2728;1.6245,-2.1603,.4071;2.0329,-1.28,-1.0867;2.0328,1.2802,-1.0867;1.6243,2.1605,.4071;-.1064,.9081,1.9884;-.1064,-.9081,1.9884;-2.7119,0,-.0308;-3.0568,-.9104,.4789;-3.0568,.9096,.4802;-2.9904,.0007,-1.0943; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 21 21 21 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 -0.0144012226 24 forward 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 96.0856 AuxInfo=1/0/N:1;2;3;4;5;6;7;18;8;9;10;11;12;13;14;15;16;17;19;20;21/rA:21nC0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0C0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;/rC:-.1578,1.3165,-.6589;-.6782,0,.0196;-.1577,-1.3166,-.6589;1.3382,-1.3111,-.2351;1.3069,0,.5419;1.3381,1.3112,-.2351;.0541,0,1.3883;-.7267,2.1759,-.2727;-.2966,1.2845,-1.7495;-.2965,-1.2846,-1.7495;-.7265,-2.176,-.2727;1.6221,-2.1599,.4066;2.0324,-1.2799,-1.0868;2.0323,1.2801,-1.0868;1.6219,2.1601,.4066;-.1063,.9075,1.9872;-.1062,-.9076,1.9872;-2.7039,0,-.0304;-3.0537,-.9092,.4785;-3.0538,.9084,.4797;-2.9877,.0007,-1.0928; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 21 21 21 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 -0.0144038541 25 forward 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 96.0856 AuxInfo=1/0/N:1;2;3;4;5;6;7;18;8;9;10;11;12;13;14;15;16;17;19;20;21/rA:21nC0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0C0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;/rC:-.1589,1.315,-.6588;-.688,0,.0189;-.1588,-1.315,-.6588;1.3379,-1.3094,-.2348;1.311,0,.5442;1.3378,1.3095,-.2348;.0536,0,1.3857;-.7248,2.1764,-.2727;-.2968,1.2847,-1.7497;-.2967,-1.2848,-1.7497;-.7246,-2.1765,-.2726;1.6197,-2.1595,.4061;2.0318,-1.2798,-1.0869;2.0317,1.28,-1.0869;1.6195,2.1597,.4061;-.1062,.9069,1.986;-.1061,-.907,1.986;-2.6956,0,-.03;-3.0503,-.9081,.478;-3.0503,.9073,.4793;-2.9845,.0007,-1.0912; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 21 21 21 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 -0.0144075290 26 forward 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 96.0856 AuxInfo=1/0/N:1;2;3;4;5;6;7;18;8;9;10;11;12;13;14;15;16;17;19;20;21/rA:21nC0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0C0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;/rC:-.16,1.3134,-.6587;-.6977,0,.0182;-.1599,-1.3135,-.6587;1.3376,-1.3077,-.2345;1.3149,0,.5465;1.3375,1.3078,-.2345;.053,0,1.3832;-.7229,2.177,-.2727;-.297,1.2849,-1.7498;-.2969,-1.285,-1.7498;-.7227,-2.1771,-.2726;1.6172,-2.1592,.4055;2.0312,-1.2796,-1.087;2.0311,1.2798,-1.0869;1.617,2.1593,.4056;-.1061,.9064,1.9848;-.106,-.9064,1.9848;-2.6871,0,-.0296;-3.0464,-.907,.4776;-3.0464,.9062,.4789;-2.9808,.0007,-1.0897; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 21 21 21 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 -0.0144122771 27 forward 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 96.0856 AuxInfo=1/0/N:1;2;3;4;5;6;7;18;8;9;10;11;12;13;14;15;16;17;19;20;21/rA:21nC0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0C0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;/rC:-.1612,1.3118,-.6586;-.7072,0,.0176;-.1611,-1.3119,-.6586;1.3373,-1.3059,-.2343;1.3186,0,.5487;1.3372,1.306,-.2343;.0524,0,1.3806;-.7211,2.1775,-.2728;-.2972,1.2851,-1.7499;-.2972,-1.2852,-1.7499;-.7209,-2.1776,-.2727;1.6148,-2.1588,.4049;2.0306,-1.2794,-1.087;2.0305,1.2796,-1.087;1.6146,2.1589,.405;-.1061,.9058,1.9836;-.106,-.9058,1.9836;-2.6784,0,-.0291;-3.0421,-.906,.4773;-3.0421,.9052,.4785;-2.9767,.0007,-1.0881; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 21 21 21 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 -0.0144181259 28 forward 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 96.0856 AuxInfo=1/0/N:1;2;3;4;5;6;7;18;8;9;10;11;12;13;14;15;16;17;19;20;21/rA:21nC0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0C0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;/rC:-.1625,1.3102,-.6585;-.7164,0,.0169;-.1624,-1.3103,-.6584;1.3369,-1.3042,-.234;1.3221,0,.5509;1.3368,1.3043,-.234;.0517,0,1.3781;-.7192,2.1781,-.2729;-.2975,1.2852,-1.7501;-.2974,-1.2853,-1.7501;-.719,-2.1782,-.2728;1.6123,-2.1584,.4043;2.0299,-1.2791,-1.0871;2.0298,1.2793,-1.0871;1.6121,2.1585,.4043;-.1062,.9052,1.9824;-.1061,-.9052,1.9824;-2.6694,0,-.0286;-3.0374,-.905,.477;-3.0375,.9042,.4782;-2.9722,.0007,-1.0866; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 21 21 21 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 -0.0144251043 29 forward 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 96.0856 AuxInfo=1/0/N:1;2;3;4;5;6;7;18;8;9;10;11;12;13;14;15;16;17;19;20;21/rA:21nC0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0C0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;/rC:-.1638,1.3086,-.6584;-.7255,0,.0163;-.1637,-1.3087,-.6583;1.3365,-1.3025,-.2337;1.3253,0,.553;1.3364,1.3026,-.2337;.0509,0,1.3757;-.7175,2.1787,-.2731;-.2978,1.2853,-1.7502;-.2977,-1.2854,-1.7502;-.7173,-2.1788,-.273;1.6099,-2.1581,.4036;2.0292,-1.2787,-1.0872;2.0291,1.2789,-1.0871;1.6096,2.1582,.4037;-.1063,.9046,1.9813;-.1063,-.9046,1.9813;-2.6603,0,-.0281;-3.0323,-.904,.4767;-3.0324,.9032,.4779;-2.9673,.0007,-1.0851; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 21 21 21 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 -0.0144332401 30 forward 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 96.0856 AuxInfo=1/0/N:1;2;3;4;5;6;7;18;8;9;10;11;12;13;14;15;16;17;19;20;21/rA:21nC0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0C0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;/rC:-.1652,1.307,-.6583;-.7344,0,.0157;-.1651,-1.307,-.6583;1.3361,-1.3007,-.2334;1.3283,0,.5551;1.3359,1.3008,-.2334;.05,0,1.3732;-.7158,2.1792,-.2733;-.2982,1.2853,-1.7504;-.2981,-1.2854,-1.7504;-.7156,-2.1793,-.2732;1.6074,-2.1577,.4029;2.0284,-1.2783,-1.0872;2.0283,1.2785,-1.0872;1.6072,2.1578,.4029;-.1066,.904,1.9801;-.1065,-.9041,1.9801;-2.6509,0,-.0275;-3.0269,-.903,.4765;-3.0269,.9022,.4777;-2.9619,.0007,-1.0836; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 21 21 21 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 -0.0145247641 1 reverse 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 96.0856 AuxInfo=1/0/N:1;2;3;4;5;6;7;18;8;9;10;11;12;13;14;15;16;17;19;20;21/rA:21nC0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0C0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;/rC:-.1487,1.3482,-.6605;-.4102,0,.0337;-.1486,-1.3482,-.6605;1.3426,-1.3463,-.2367;1.1751,0,.4771;1.3425,1.3464,-.2367;.0536,0,1.4473;-.7695,2.1781,-.2853;-.2929,1.2855,-1.7482;-.2929,-1.2856,-1.7482;-.7693,-2.1782,-.2853;1.6726,-2.1762,.4089;2.036,-1.2838,-1.0866;2.0359,1.284,-1.0866;1.6724,2.1763,.409;-.1146,.9158,2.0225;-.1146,-.9158,2.0225;-2.8726,0,-.0369;-3.04,-.9374,.4951;-3.04,.9366,.4964;-2.9557,.0007,-1.1252; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 21 21 21 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 -0.0145281277 2 reverse 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 96.0856 AuxInfo=1/0/N:1;2;3;4;5;6;7;18;8;9;10;11;12;13;14;15;16;17;19;20;21/rA:21nC0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0C0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;/rC:-.1488,1.3495,-.6603;-.3999,0,.0333;-.1487,-1.3496,-.6603;1.3433,-1.3478,-.2363;1.1715,0,.4743;1.3432,1.3479,-.2363;.0535,0,1.4493;-.7714,2.1781,-.285;-.2927,1.2866,-1.7481;-.2926,-1.2867,-1.7481;-.7711,-2.1782,-.2849;1.6744,-2.1771,.4095;2.0361,-1.2851,-1.0867;2.036,1.2853,-1.0867;1.6742,2.1772,.4095;-.1146,.916,2.024;-.1146,-.916,2.024;-2.8809,0,-.0372;-3.0384,-.9384,.4959;-3.0384,.9375,.4972;-2.9531,.0007,-1.1261; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 21 21 21 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 -0.0145286392 3 reverse 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 96.0856 AuxInfo=1/0/N:1;2;3;4;5;6;7;18;8;9;10;11;12;13;14;15;16;17;19;20;21/rA:21nC0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0C0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;/rC:-.1489,1.3509,-.6601;-.3901,0,.0327;-.1488,-1.3509,-.6601;1.3441,-1.3495,-.2359;1.1688,0,.4715;1.344,1.3496,-.2359;.0537,0,1.4511;-.7732,2.1779,-.2843;-.2923,1.2882,-1.7479;-.2922,-1.2883,-1.7479;-.773,-2.178,-.2842;1.6763,-2.178,.4104;2.0363,-1.2869,-1.0868;2.0362,1.2871,-1.0868;1.6761,2.1781,.4104;-.1145,.9162,2.0252;-.1144,-.9163,2.0252;-2.8902,0,-.0375;-3.0373,-.9392,.4966;-3.0374,.9384,.4979;-2.9511,.0007,-1.1268; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 21 21 21 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 -0.0145263434 4 reverse 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 96.0856 AuxInfo=1/0/N:1;2;3;4;5;6;7;18;8;9;10;11;12;13;14;15;16;17;19;20;21/rA:21nC0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0C0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;/rC:-.1488,1.3523,-.6598;-.3811,0,.0319;-.1487,-1.3524,-.6598;1.3451,-1.3512,-.2354;1.1668,0,.4689;1.3449,1.3513,-.2354;.0541,0,1.4527;-.7748,2.1777,-.2832;-.2917,1.29,-1.7477;-.2916,-1.2901,-1.7477;-.7746,-2.1778,-.2832;1.6781,-2.1789,.4114;2.0366,-1.289,-1.0869;2.0366,1.2892,-1.0869;1.6779,2.179,.4115;-.1141,.9165,2.0262;-.114,-.9165,2.0262;-2.9002,0,-.0378;-3.0369,-.94,.4972;-3.0369,.9392,.4985;-2.9496,.0007,-1.1276; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 21 21 21 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 -0.0145203782 5 reverse 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 96.0856 AuxInfo=1/0/N:1;2;3;4;5;6;7;18;8;9;10;11;12;13;14;15;16;17;19;20;21/rA:21nC0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0C0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;/rC:-.1485,1.3537,-.6594;-.3729,0,.0309;-.1484,-1.3538,-.6594;1.3462,-1.353,-.2348;1.1657,0,.4665;1.3461,1.3531,-.2348;.0549,0,1.4538;-.7762,2.1774,-.2818;-.291,1.2923,-1.7474;-.2909,-1.2924,-1.7474;-.776,-2.1775,-.2818;1.6799,-2.1798,.4128;2.0372,-1.2915,-1.0869;2.0371,1.2917,-1.0869;1.6797,2.1799,.4128;-.1134,.9166,2.0269;-.1133,-.9167,2.0269;-2.9112,0,-.0382;-3.0372,-.9408,.4979;-3.0372,.94,.4991;-2.9489,.0007,-1.1282; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 21 21 21 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 -0.0145104374 6 reverse 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 96.0856 AuxInfo=1/0/N:1;2;3;4;5;6;7;18;8;9;10;11;12;13;14;15;16;17;19;20;21/rA:21nC0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0C0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;/rC:-.148,1.3551,-.6589;-.3658,0,.0299;-.1479,-1.3552,-.6589;1.3475,-1.3547,-.2342;1.1653,0,.4643;1.3473,1.3548,-.2342;.0559,0,1.4545;-.7772,2.1771,-.2802;-.2902,1.2948,-1.7471;-.2901,-1.2949,-1.7471;-.777,-2.1772,-.2801;1.6817,-2.1806,.4143;2.0378,-1.2943,-1.0869;2.0377,1.2944,-1.0869;1.6815,2.1807,.4143;-.1123,.9168,2.0273;-.1123,-.9168,2.0273;-2.9228,0,-.0385;-3.0383,-.9414,.4984;-3.0383,.9406,.4997;-2.9492,.0007,-1.1288; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 21 21 21 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 -0.0144966533 7 reverse 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 96.0856 AuxInfo=1/0/N:1;2;3;4;5;6;7;18;8;9;10;11;12;13;14;15;16;17;19;20;21/rA:21nC0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0C0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;/rC:-.1473,1.3564,-.6584;-.3596,0,.0289;-.1472,-1.3565,-.6584;1.3488,-1.3564,-.2336;1.1656,0,.4624;1.3487,1.3565,-.2336;.0573,0,1.4549;-.7778,2.1768,-.2784;-.2891,1.2975,-1.7467;-.2891,-1.2976,-1.7466;-.7776,-2.1769,-.2783;1.6833,-2.1813,.4159;2.0387,-1.2971,-1.0868;2.0386,1.2973,-1.0868;1.6831,2.1814,.4159;-.111,.9169,2.0274;-.1109,-.9169,2.0274;-2.935,0,-.039;-3.0405,-.942,.4989;-3.0405,.9412,.5001;-2.9506,.0007,-1.1293; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 21 21 21 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 -0.0144797478 8 reverse 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 96.0856 AuxInfo=1/0/N:1;2;3;4;5;6;7;18;8;9;10;11;12;13;14;15;16;17;19;20;21/rA:21nC0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0C0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;/rC:-.1464,1.3576,-.6578;-.3543,0,.028;-.1463,-1.3577,-.6578;1.3503,-1.3578,-.2331;1.1663,0,.4608;1.3502,1.3579,-.2331;.0589,0,1.455;-.7779,2.1766,-.2766;-.288,1.3001,-1.7462;-.2879,-1.3001,-1.7462;-.7777,-2.1767,-.2765;1.6849,-2.1819,.4175;2.0397,-1.2999,-1.0868;2.0396,1.3001,-1.0867;1.6847,2.182,.4175;-.1094,.917,2.0274;-.1093,-.917,2.0274;-2.9475,0,-.0394;-3.0434,-.9424,.4992;-3.0434,.9416,.5005;-2.9529,.0007,-1.1297; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 21 21 21 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 -0.0144603108 9 reverse 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 96.0856 AuxInfo=1/0/N:1;2;3;4;5;6;7;18;8;9;10;11;12;13;14;15;16;17;19;20;21/rA:21nC0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0C0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;/rC:-.1454,1.3587,-.6573;-.3495,0,.0272;-.1453,-1.3587,-.6572;1.3518,-1.3592,-.2326;1.1673,0,.4593;1.3517,1.3593,-.2326;.0606,0,1.455;-.7778,2.1764,-.2748;-.2868,1.3025,-1.7458;-.2867,-1.3026,-1.7457;-.7776,-2.1765,-.2748;1.6865,-2.1824,.419;2.0409,-1.3026,-1.0866;2.0408,1.3027,-1.0866;1.6863,2.1825,.419;-.1076,.9171,2.0272;-.1075,-.9171,2.0272;-2.9603,0,-.0398;-3.0471,-.9428,.4995;-3.0471,.942,.5008;-2.9559,.0007,-1.13; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 21 21 21 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 -0.0144381056 10 reverse 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 96.0856 AuxInfo=1/0/N:1;2;3;4;5;6;7;18;8;9;10;11;12;13;14;15;16;17;19;20;21/rA:21nC0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0C0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;/rC:-.1442,1.3597,-.6567;-.3454,0,.0264;-.1441,-1.3597,-.6567;1.3534,-1.3603,-.2321;1.1686,0,.458;1.3533,1.3604,-.2321;.0625,0,1.4549;-.7773,2.1763,-.2731;-.2854,1.3048,-1.7453;-.2853,-1.3049,-1.7453;-.7771,-2.1764,-.2731;1.6881,-2.1827,.4205;2.0421,-1.3051,-1.0865;2.042,1.3052,-1.0865;1.6879,2.1829,.4205;-.1056,.9171,2.027;-.1055,-.9171,2.027;-2.9731,0,-.0403;-3.0516,-.9431,.4997;-3.0516,.9423,.5009;-2.9596,.0007,-1.1303; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 21 21 21 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 -0.0144130563 11 reverse 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 96.0856 AuxInfo=1/0/N:1;2;3;4;5;6;7;18;8;9;10;11;12;13;14;15;16;17;19;20;21/rA:21nC0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0C0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;/rC:-.1429,1.3606,-.6562;-.3418,0,.0258;-.1428,-1.3606,-.6562;1.3551,-1.3614,-.2317;1.17,0,.4567;1.355,1.3615,-.2317;.0644,0,1.4548;-.7766,2.1763,-.2716;-.284,1.307,-1.7449;-.2839,-1.307,-1.7448;-.7764,-2.1764,-.2715;1.6898,-2.183,.4218;2.0435,-1.3073,-1.0864;2.0434,1.3075,-1.0864;1.6896,2.1832,.4219;-.1034,.9171,2.0269;-.1034,-.9172,2.0269;-2.9861,0,-.0407;-3.057,-.9433,.4998;-3.057,.9425,.501;-2.9643,.0007,-1.1306; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 21 21 21 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 -0.0143858729 12 reverse 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 96.0856 AuxInfo=1/0/N:1;2;3;4;5;6;7;18;8;9;10;11;12;13;14;15;16;17;19;20;21/rA:21nC0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0C0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;/rC:-.1415,1.3613,-.6557;-.3385,0,.0252;-.1414,-1.3614,-.6557;1.3569,-1.3623,-.2313;1.1714,0,.4556;1.3568,1.3624,-.2313;.0665,0,1.4547;-.7756,2.1763,-.2702;-.2825,1.3089,-1.7444;-.2824,-1.3089,-1.7444;-.7754,-2.1764,-.2701;1.6916,-2.1832,.4231;2.045,-1.3094,-1.0864;2.0449,1.3095,-1.0863;1.6914,2.1834,.4231;-.1012,.9172,2.0267;-.1011,-.9172,2.0267;-2.999,0,-.0412;-3.0631,-.9434,.4998;-3.0631,.9426,.5011;-2.9699,.0007,-1.1308; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 21 21 21 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 -0.0143571625 13 reverse 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 96.0856 AuxInfo=1/0/N:1;2;3;4;5;6;7;18;8;9;10;11;12;13;14;15;16;17;19;20;21/rA:21nC0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0C0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;/rC:-.1401,1.362,-.6552;-.3354,0,.0248;-.1399,-1.3621,-.6552;1.3587,-1.3631,-.231;1.1729,0,.4546;1.3585,1.3632,-.231;.0686,0,1.4546;-.7745,2.1763,-.2689;-.2809,1.3106,-1.744;-.2808,-1.3106,-1.744;-.7743,-2.1764,-.2689;1.6934,-2.1834,.4242;2.0465,-1.3112,-1.0863;2.0464,1.3113,-1.0863;1.6931,2.1835,.4242;-.0988,.9172,2.0266;-.0988,-.9172,2.0266;-3.012,0,-.0417;-3.0696,-.9436,.4998;-3.0696,.9428,.501;-2.976,.0007,-1.1311; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 21 21 21 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 -0.0143269437 14 reverse 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 96.0856 AuxInfo=1/0/N:1;2;3;4;5;6;7;18;8;9;10;11;12;13;14;15;16;17;19;20;21/rA:21nC0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0C0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;/rC:-.1386,1.3627,-.6548;-.3326,0,.0245;-.1384,-1.3627,-.6548;1.3605,-1.3637,-.2307;1.1745,0,.4538;1.3603,1.3638,-.2307;.0708,0,1.4545;-.7732,2.1764,-.2678;-.2794,1.312,-1.7436;-.2793,-1.3121,-1.7436;-.773,-2.1765,-.2677;1.6952,-2.1835,.4252;2.0481,-1.3127,-1.0863;2.048,1.3129,-1.0863;1.695,2.1836,.4252;-.0964,.9172,2.0266;-.0964,-.9172,2.0266;-3.0249,0,-.0422;-3.0767,-.9437,.4998;-3.0766,.9429,.501;-2.9827,.0006,-1.1313; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 21 21 21 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 -0.0142948520 15 reverse 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 96.0856 AuxInfo=1/0/N:1;2;3;4;5;6;7;18;8;9;10;11;12;13;14;15;16;17;19;20;21/rA:21nC0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0C0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;/rC:-.137,1.3632,-.6544;-.3299,0,.0242;-.1369,-1.3632,-.6543;1.3623,-1.3643,-.2305;1.1761,0,.453;1.3622,1.3644,-.2305;.073,0,1.4545;-.7719,2.1765,-.2667;-.2778,1.3133,-1.7432;-.2777,-1.3134,-1.7432;-.7717,-2.1766,-.2667;1.6971,-2.1836,.426;2.0497,-1.3141,-1.0863;2.0496,1.3142,-1.0863;1.6969,2.1837,.426;-.094,.9172,2.0266;-.0939,-.9172,2.0266;-3.0378,0,-.0427;-3.0843,-.9437,.4996;-3.0843,.9429,.5008;-2.9902,.0006,-1.1316; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 21 21 21 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 -0.0142610477 16 reverse 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 96.0856 AuxInfo=1/0/N:1;2;3;4;5;6;7;18;8;9;10;11;12;13;14;15;16;17;19;20;21/rA:21nC0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0C0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;/rC:-.1354,1.3637,-.654;-.3274,0,.0241;-.1353,-1.3637,-.654;1.3641,-1.3648,-.2304;1.1778,0,.4523;1.364,1.3649,-.2304;.0752,0,1.4545;-.7704,2.1766,-.2659;-.2762,1.3144,-1.7429;-.2761,-1.3145,-1.7429;-.7702,-2.1767,-.2658;1.6991,-2.1836,.4266;2.0513,-1.3152,-1.0864;2.0512,1.3154,-1.0864;1.6989,2.1837,.4266;-.0914,.9172,2.0266;-.0914,-.9173,2.0266;-3.0506,0,-.0432;-3.0927,-.9438,.4994;-3.0926,.943,.5005;-2.9982,.0006,-1.1319; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 21 21 21 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 -0.0142257653 17 reverse 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 96.0856 AuxInfo=1/0/N:1;2;3;4;5;6;7;18;8;9;10;11;12;13;14;15;16;17;19;20;21/rA:21nC0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0C0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;/rC:-.1337,1.3641,-.6536;-.3251,0,.024;-.1336,-1.3641,-.6536;1.366,-1.3652,-.2303;1.1795,0,.4516;1.3659,1.3653,-.2303;.0775,0,1.4546;-.7688,2.1768,-.2651;-.2745,1.3153,-1.7425;-.2744,-1.3154,-1.7425;-.7686,-2.1769,-.265;1.7011,-2.1836,.4271;2.053,-1.3161,-1.0865;2.0528,1.3163,-1.0865;1.7009,2.1837,.4272;-.0889,.9172,2.0268;-.0888,-.9173,2.0268;-3.0633,0,-.0438;-3.1016,-.9438,.4991;-3.1015,.943,.5002;-3.007,.0006,-1.1323; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 21 21 21 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 -0.0141898426 18 reverse 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 96.0856 AuxInfo=1/0/N:1;2;3;4;5;6;7;18;8;9;10;11;12;13;14;15;16;17;19;20;21/rA:21nC0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0C0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;/rC:-.1321,1.3644,-.6532;-.3227,0,.0241;-.132,-1.3644,-.6532;1.3679,-1.3656,-.2302;1.1812,0,.4511;1.3678,1.3656,-.2302;.0798,0,1.4547;-.7672,2.1769,-.2644;-.273,1.3161,-1.7422;-.2729,-1.3161,-1.7421;-.767,-2.177,-.2643;1.7031,-2.1836,.4275;2.0546,-1.3169,-1.0867;2.0545,1.317,-1.0867;1.7029,2.1837,.4275;-.0863,.9172,2.027;-.0862,-.9173,2.027;-3.076,0,-.0444;-3.1107,-.9438,.4987;-3.1106,.9431,.4999;-3.0161,.0006,-1.1327; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 21 21 21 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 -0.0141532373 19 reverse 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 96.0856 AuxInfo=1/0/N:1;2;3;4;5;6;7;18;8;9;10;11;12;13;14;15;16;17;19;20;21/rA:21nC0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0C0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;/rC:-.1305,1.3647,-.6529;-.3204,0,.0241;-.1303,-1.3647,-.6529;1.3698,-1.3658,-.2302;1.183,0,.4506;1.3696,1.3659,-.2302;.0821,0,1.4549;-.7656,2.177,-.2637;-.2714,1.3168,-1.7418;-.2713,-1.3168,-1.7418;-.7654,-2.1771,-.2636;1.7052,-2.1836,.4278;2.0562,-1.3175,-1.0869;2.0561,1.3177,-1.0869;1.705,2.1838,.4278;-.0837,.9172,2.0272;-.0836,-.9173,2.0272;-3.0887,0,-.045;-3.12,-.9439,.4984;-3.1199,.9431,.4995;-3.0255,.0006,-1.1332; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 21 21 21 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 -0.0141169455 20 reverse 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 96.0856 AuxInfo=1/0/N:1;2;3;4;5;6;7;18;8;9;10;11;12;13;14;15;16;17;19;20;21/rA:21nC0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0C0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;/rC:-.1288,1.3649,-.6525;-.318,0,.0243;-.1287,-1.365,-.6525;1.3716,-1.3661,-.2302;1.1847,0,.4501;1.3715,1.3662,-.2302;.0844,0,1.4551;-.7639,2.1771,-.2631;-.2699,1.3172,-1.7414;-.2698,-1.3173,-1.7414;-.7637,-2.1772,-.2631;1.7073,-2.1837,.4279;2.0578,-1.318,-1.0872;2.0577,1.3182,-1.0872;1.7071,2.1838,.4279;-.0811,.9172,2.0275;-.081,-.9173,2.0275;-3.1014,0,-.0456;-3.1292,-.9439,.4979;-3.1292,.9431,.4991;-3.0347,.0006,-1.1337; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 21 21 21 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 -0.0140794706 21 reverse 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 96.0856 AuxInfo=1/0/N:1;2;3;4;5;6;7;18;8;9;10;11;12;13;14;15;16;17;19;20;21/rA:21nC0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0C0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;/rC:-.1271,1.3651,-.6522;-.3159,0,.0244;-.127,-1.3652,-.6522;1.3735,-1.3663,-.2302;1.1867,0,.4498;1.3734,1.3664,-.2302;.0868,0,1.4553;-.7622,2.1772,-.2623;-.2684,1.3178,-1.7411;-.2683,-1.3179,-1.7411;-.762,-2.1773,-.2623;1.7094,-2.1837,.4281;2.0594,-1.3186,-1.0875;2.0593,1.3187,-1.0874;1.7092,2.1838,.4281;-.0784,.9172,2.0277;-.0784,-.9173,2.0277;-3.114,0,-.0463;-3.1387,-.9439,.4975;-3.1386,.9431,.4986;-3.0444,.0006,-1.1341; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 21 21 21 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 -0.0140436580 22 reverse 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 96.0856 AuxInfo=1/0/N:1;2;3;4;5;6;7;18;8;9;10;11;12;13;14;15;16;17;19;20;21/rA:21nC0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0C0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;/rC:-.1255,1.3653,-.6519;-.3132,0,.0247;-.1254,-1.3654,-.6519;1.3753,-1.3665,-.2303;1.1881,0,.4493;1.3752,1.3666,-.2303;.089,0,1.4557;-.7605,2.1774,-.262;-.267,1.3179,-1.7407;-.2669,-1.3179,-1.7407;-.7603,-2.1775,-.262;1.7115,-2.1837,.428;2.0609,-1.3186,-1.0878;2.0608,1.3188,-1.0878;1.7113,2.1838,.428;-.0759,.9173,2.0281;-.0759,-.9173,2.0281;-3.1267,0,-.047;-3.1478,-.9439,.497;-3.1478,.9432,.4981;-3.0535,.0006,-1.1346; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 21 21 21 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 -0.0140011032 23 reverse 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 96.0856 AuxInfo=1/0/N:1;2;3;4;5;6;7;18;8;9;10;11;12;13;14;15;16;17;19;20;21/rA:21nC0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0C0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;/rC:-.1238,1.3655,-.6514;-.3125,0,.0248;-.1237,-1.3655,-.6514;1.3773,-1.3666,-.2304;1.1908,0,.4492;1.3771,1.3667,-.2304;.0916,0,1.4556;-.7587,2.1773,-.2608;-.2654,1.3189,-1.7403;-.2653,-1.319,-1.7403;-.7585,-2.1774,-.2608;1.7137,-2.1836,.4282;2.0626,-1.3196,-1.0881;2.0625,1.3197,-1.0881;1.7135,2.1837,.4282;-.0728,.9172,2.0283;-.0728,-.9172,2.0283;-3.1389,0,-.0477;-3.1588,-.9437,.4963;-3.1588,.943,.4975;-3.0651,.0006,-1.135; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 21 21 21 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 -0.0139683721 reverse 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 96.0856 AuxInfo=1/0/N:1;2;3;4;5;6;7;18;8;9;10;11;12;13;14;15;16;17;19;20;21/rA:21nC0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0C0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;/rC:-.1223,1.3656,-.6513;-.3078,0,.0255;-.1222,-1.3657,-.6513;1.379,-1.3667,-.2306;1.1908,0,.4483;1.3789,1.3668,-.2306;.0936,0,1.4567;-.757,2.1778,-.2614;-.2643,1.3177,-1.74;-.2642,-1.3177,-1.74;-.7568,-2.1779,-.2614;1.7158,-2.1837,.4274;2.0639,-1.3184,-1.0885;2.0638,1.3185,-1.0885;1.7156,2.1839,.4274;-.0707,.9173,2.0291;-.0707,-.9174,2.0291;-3.1516,0,-.0484;-3.1676,-.944,.4959;-3.1675,.9433,.497;-3.0737,.0006,-1.1359; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 21 21 21 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 -0.0139626126 reverse 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 96.0856 AuxInfo=1/0/N:1;2;3;4;5;6;7;18;8;9;10;11;12;13;14;15;16;17;19;20;21/rA:21nC0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0C0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;/rC:-.1222,1.3656,-.6512;-.31,0,.0252;-.1221,-1.3656,-.6512;1.3791,-1.3667,-.2306;1.1923,0,.4488;1.3789,1.3668,-.2306;.0939,0,1.4561;-.7571,2.1775,-.2607;-.264,1.3187,-1.74;-.2639,-1.3188,-1.74;-.7569,-2.1776,-.2607;1.716,-2.1836,.4278;2.0641,-1.3193,-1.0886;2.0639,1.3195,-1.0886;1.7158,2.1837,.4278;-.0703,.9172,2.0289;-.0702,-.9173,2.0289;-3.1512,0,-.0484;-3.1692,-.9438,.4957;-3.1692,.943,.4968;-3.0756,.0006,-1.1358; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 21 21 21 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 -0.0139678932 reverse 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 96.0856 AuxInfo=1/0/N:1;2;3;4;5;6;7;18;8;9;10;11;12;13;14;15;16;17;19;20;21/rA:21nC0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0C0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;/rC:-.1223,1.3656,-.6513;-.3085,0,.0253;-.1222,-1.3657,-.6513;1.379,-1.3667,-.2306;1.1914,0,.4484;1.3789,1.3668,-.2306;.0937,0,1.4565;-.7571,2.1777,-.2612;-.2643,1.3181,-1.7401;-.2641,-1.3182,-1.7401;-.7569,-2.1778,-.2611;1.7158,-2.1837,.4276;2.0639,-1.3188,-1.0886;2.0638,1.319,-1.0886;1.7156,2.1839,.4276;-.0707,.9173,2.029;-.0706,-.9173,2.029;-3.1517,0,-.0484;-3.1675,-.944,.4959;-3.1674,.9433,.497;-3.0737,.0006,-1.1359; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 21 21 21 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 -0.0139639888 24 reverse 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 96.0856 AuxInfo=1/0/N:1;2;3;4;5;6;7;18;8;9;10;11;12;13;14;15;16;17;19;20;21/rA:21nC0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0C0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;/rC:-.1222,1.3656,-.6512;-.3096,0,.0252;-.1221,-1.3657,-.6512;1.3791,-1.3667,-.2306;1.1921,0,.4487;1.3789,1.3668,-.2306;.0938,0,1.4562;-.7571,2.1775,-.2607;-.2641,1.3186,-1.74;-.264,-1.3187,-1.74;-.7569,-2.1776,-.2607;1.7159,-2.1836,.4278;2.064,-1.3193,-1.0886;2.0639,1.3194,-1.0886;1.7157,2.1838,.4278;-.0704,.9172,2.0289;-.0703,-.9173,2.0289;-3.1514,0,-.0484;-3.1687,-.9438,.4957;-3.1687,.943,.4968;-3.075,.0006,-1.1357; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 21 21 21 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 -0.0139194435 reverse 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 96.0856 AuxInfo=1/0/N:1;2;3;4;5;6;7;18;8;9;10;11;12;13;14;15;16;17;19;20;21/rA:21nC0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0C0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;/rC:-.1206,1.3657,-.6508;-.3093,0,.0254;-.1205,-1.3657,-.6508;1.3809,-1.3668,-.2308;1.1948,0,.4487;1.3808,1.3669,-.2308;.0964,0,1.456;-.7552,2.1776,-.2599;-.2625,1.3193,-1.7397;-.2624,-1.3194,-1.7397;-.755,-2.1777,-.2599;1.7182,-2.1835,.4277;2.0656,-1.3199,-1.0891;2.0655,1.32,-1.0891;1.718,2.1836,.4277;-.0672,.9172,2.0291;-.0671,-.9172,2.0291;-3.1629,0,-.0492;-3.181,-.9436,.4949;-3.1809,.9429,.496;-3.0877,.0006,-1.1364; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 21 21 21 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 -0.0139262610 25 reverse 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 96.0856 AuxInfo=1/0/N:1;2;3;4;5;6;7;18;8;9;10;11;12;13;14;15;16;17;19;20;21/rA:21nC0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0C0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;/rC:-.1207,1.3657,-.6509;-.307,0,.0256;-.1205,-1.3658,-.6509;1.3808,-1.3668,-.2308;1.1935,0,.4482;1.3807,1.3669,-.2308;.0962,0,1.4565;-.7553,2.1777,-.2603;-.2629,1.3187,-1.7396;-.2628,-1.3187,-1.7396;-.7551,-2.1778,-.2603;1.7179,-2.1837,.4275;2.0655,-1.3193,-1.089;2.0653,1.3195,-1.089;1.7177,2.1838,.4276;-.0677,.9173,2.0292;-.0677,-.9173,2.0292;-3.1638,0,-.0492;-3.1786,-.944,.4952;-3.1786,.9433,.4964;-3.0853,.0006,-1.1367; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 21 21 21 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 -0.0138811160 26 reverse 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 96.0856 AuxInfo=1/0/N:1;2;3;4;5;6;7;18;8;9;10;11;12;13;14;15;16;17;19;20;21/rA:21nC0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0C0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;/rC:-.1189,1.3659,-.6503;-.3057,0,.0261;-.1188,-1.3659,-.6503;1.3828,-1.3669,-.2309;1.1958,0,.4481;1.3827,1.367,-.2309;.0989,0,1.4567;-.7532,2.1779,-.2592;-.2615,1.3193,-1.7391;-.2614,-1.3193,-1.7391;-.753,-2.178,-.2592;1.7202,-2.1835,.4275;2.0671,-1.3197,-1.0895;2.067,1.3198,-1.0894;1.72,2.1836,.4275;-.0645,.9172,2.0296;-.0644,-.9173,2.0296;-3.1756,0,-.05;-3.1913,-.9438,.4942;-3.1912,.9431,.4953;-3.0979,.0006,-1.1373; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 21 21 21 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 -0.0138470590 27 reverse 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 96.0856 AuxInfo=1/0/N:1;2;3;4;5;6;7;18;8;9;10;11;12;13;14;15;16;17;19;20;21/rA:21nC0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0C0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;/rC:-.1174,1.366,-.6499;-.3028,0,.0265;-.1173,-1.3661,-.6499;1.3846,-1.3671,-.2311;1.1974,0,.4476;1.3844,1.3672,-.2311;.1013,0,1.4573;-.7518,2.1779,-.2587;-.2605,1.3192,-1.7386;-.2603,-1.3193,-1.7386;-.7516,-2.178,-.2587;1.7224,-2.1836,.4271;2.0683,-1.3197,-1.0901;2.0682,1.3199,-1.0901;1.7222,2.1838,.4271;-.0619,.9172,2.0302;-.0618,-.9173,2.0302;-3.1884,0,-.0509;-3.1994,-.9442,.494;-3.1993,.9435,.4951;-3.1071,.0006,-1.1384; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 21 21 21 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 -0.0137970865 reverse 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 96.0856 AuxInfo=1/0/N:1;2;3;4;5;6;7;18;8;9;10;11;12;13;14;15;16;17;19;20;21/rA:21nC0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0C0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;/rC:-.1157,1.366,-.6494;-.3028,0,.0272;-.1155,-1.366,-.6494;1.3865,-1.3669,-.2315;1.2002,0,.4476;1.3864,1.367,-.2315;.1044,0,1.4574;-.7495,2.1781,-.2578;-.2591,1.3194,-1.738;-.259,-1.3194,-1.738;-.7493,-2.1782,-.2578;1.7248,-2.1834,.4268;2.0699,-1.3197,-1.0907;2.0698,1.3199,-1.0907;1.7246,2.1835,.4268;-.0582,.9172,2.0306;-.0581,-.9172,2.0306;-3.1996,0,-.0518;-3.2146,-.9433,.4919;-3.2145,.9426,.493;-3.1207,.0006,-1.1387; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 21 21 21 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 -0.0138036699 28 reverse 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 96.0856 AuxInfo=1/0/N:1;2;3;4;5;6;7;18;8;9;10;11;12;13;14;15;16;17;19;20;21/rA:21nC0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0C0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;/rC:-.1158,1.366,-.6494;-.3016,0,.0272;-.1157,-1.3661,-.6494;1.3864,-1.367,-.2315;1.1996,0,.4474;1.3863,1.3671,-.2314;.1041,0,1.4577;-.7497,2.1782,-.258;-.2593,1.3193,-1.738;-.2592,-1.3194,-1.738;-.7495,-2.1783,-.258;1.7247,-2.1835,.4267;2.0698,-1.3197,-1.0907;2.0697,1.3198,-1.0907;1.7245,2.1836,.4267;-.0586,.9172,2.0307;-.0585,-.9173,2.0307;-3.2003,0,-.0519;-3.2114,-.944,.4929;-3.2114,.9433,.494;-3.1194,.0006,-1.1391; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 21 21 21 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 -0.0137662756 29 reverse 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 96.0856 AuxInfo=1/0/N:1;2;3;4;5;6;7;18;8;9;10;11;12;13;14;15;16;17;19;20;21/rA:21nC0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0C0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;/rC:-.1143,1.3662,-.6488;-.2991,0,.0278;-.1142,-1.3662,-.6488;1.3883,-1.3671,-.2317;1.2014,0,.4469;1.3882,1.3672,-.2317;.1069,0,1.4583;-.748,2.1783,-.257;-.2583,1.3194,-1.7373;-.2582,-1.3195,-1.7373;-.7478,-2.1784,-.257;1.727,-2.1835,.4263;2.0711,-1.3198,-1.0914;2.071,1.3199,-1.0914;1.7268,2.1836,.4263;-.0554,.9172,2.0314;-.0553,-.9173,2.0314;-3.2126,0,-.0531;-3.2216,-.9442,.4917;-3.2215,.9435,.4928;-3.1282,.0006,-1.1404; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 21 21 21 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 -0.0137193440 reverse 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 96.0856 AuxInfo=1/0/N:1;2;3;4;5;6;7;18;8;9;10;11;12;13;14;15;16;17;19;20;21/rA:21nC0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0C0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;/rC:-.1126,1.3661,-.6481;-.2985,0,.0286;-.1125,-1.3662,-.6481;1.3902,-1.367,-.2321;1.2041,0,.4469;1.3901,1.3671,-.2321;.1101,0,1.4586;-.7459,2.1784,-.2559;-.2574,1.3195,-1.7365;-.2573,-1.3196,-1.7365;-.7457,-2.1785,-.2559;1.7295,-2.1834,.4257;2.0724,-1.3197,-1.0923;2.0723,1.3198,-1.0923;1.7293,2.1835,.4257;-.0515,.9172,2.032;-.0515,-.9172,2.032;-3.2241,0,-.0544;-3.2342,-.9436,.4906;-3.2342,.9429,.4917;-3.1438,.0006,-1.1407; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 21 21 21 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 -0.0137234535 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= 185 185 185 185 185 MxSgAt= 21 MxSgA2= 21. 30 reverse 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 96.0856 AuxInfo=1/0/N:1;2;3;4;5;6;7;18;8;9;10;11;12;13;14;15;16;17;19;20;21/rA:21nC0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0C0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;/rC:-.1128,1.3662,-.6481;-.2977,0,.0287;-.1127,-1.3662,-.6481;1.3901,-1.3671,-.2322;1.2037,0,.4467;1.3899,1.3672,-.2322;.11,0,1.4588;-.7461,2.1784,-.256;-.2576,1.3195,-1.7366;-.2574,-1.3195,-1.7366;-.7459,-2.1785,-.256;1.7293,-2.1834,.4256;2.0723,-1.3197,-1.0924;2.0721,1.3199,-1.0924;1.7291,2.1835,.4257;-.0517,.9172,2.0321;-.0516,-.9173,2.0321;-3.2244,0,-.0543;-3.2342,-.9439,.49;-3.2342,.9432,.4911;-3.1392,.0006,-1.1417; 1 open 1 0 1 -312.083162079830 -312.117292685283 -0.034130605454 -312.149597944945 -0.032305259661 -312.161007244074 -0.011409299129 -312.162682519927 -0.001675275853 -312.163914924041 -0.001232404113 -312.164039935128 -0.000125011087 -312.164068593282 -0.000028658154 -312.164083001870 -0.000014408588 -312.164089521973 -0.000006520103 -312.164091680382 -0.000002158409 -312.164032625078 0.000059055305 -312.164032846247 -0.000000221170 -312.164032860342 -0.000000014095 -312.164032865532 -0.000000005190 -312.164032866778 -0.000000001246 -312.164032867205 -0.000000000427 -312.164032867343 -0.000000000138 -312.164032867395 -0.000000000052 -312.164032867416 -0.000000000020 -312.164032867422 -0.000000000006 -312.164032867416 0.000000000005 -312.164032867426 -0.000000000010 -312.164032867 23 0.7785 3.082745218571e+02 -1.492274469825e+03 4.859116888910e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 2147483648 LenX= 2147411970 LenY= 2147377304 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 0.7785 Using compressed storage, NAtomX= 21. Will process 22 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: UHF open shell wavefunction. IDoAtm=111111111111111111111 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. 6210 words used for storage of precomputed grid. Keep R1 and R2 ints in memory in canonical form, NReq=504445314. 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= 15753 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 66 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 60 vectors produced by pass 0 Test12= 1.35D-14 1.52D-09 XBig12= 2.24D-01 2.55D-01. AX will form 60 AO Fock derivatives at one time. 60 vectors produced by pass 1 Test12= 1.35D-14 1.52D-09 XBig12= 1.69D-02 3.91D-02. 60 vectors produced by pass 2 Test12= 1.35D-14 1.52D-09 XBig12= 7.32D-04 5.83D-03. 60 vectors produced by pass 3 Test12= 1.35D-14 1.52D-09 XBig12= 1.30D-05 4.92D-04. 60 vectors produced by pass 4 Test12= 1.35D-14 1.52D-09 XBig12= 1.27D-07 4.09D-05. 60 vectors produced by pass 5 Test12= 1.35D-14 1.52D-09 XBig12= 1.42D-09 4.39D-06. 60 vectors produced by pass 6 Test12= 1.35D-14 1.52D-09 XBig12= 1.37D-11 3.55D-07. 26 vectors produced by pass 7 Test12= 1.35D-14 1.52D-09 XBig12= 1.12D-13 3.91D-08. 3 vectors produced by pass 8 Test12= 1.35D-14 1.52D-09 XBig12= 7.64D-16 3.11D-09. InvSVY: IOpt=1 It= 1 EMax= 6.66D-16 Solved reduced A of dimension 449 with 66 vectors. End of Minotr F.D. properties file 721 does not exist. 0.000 0.000 0.000 0.000 0.000 0.000 112.113 0.001 85.604 4.181 0.000 84.622 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 C C C C C C C H H H H H H H H H H C H H H 13 13 13 13 13 13 13 1 1 1 1 1 1 1 1 1 1 13 1 1 1 0.04805 0.02832 0.04805 -0.01979 0.05323 -0.01979 0.00066 -0.00032 -0.00040 -0.00040 -0.00032 0.00173 0.00023 0.00023 0.00173 0.00018 0.00018 0.24752 -0.01158 -0.01158 -0.01116 54.01942 31.83495 54.01393 -22.24684 59.83940 -22.24596 0.74674 -1.41868 -1.78845 -1.78798 -1.41871 7.73659 1.03480 1.03478 7.73619 0.78472 0.78508 278.25529 -51.74279 -51.74338 -49.89772 19.27547 11.35950 19.27351 -7.93823 21.35219 -7.93791 0.26646 -0.50622 -0.63816 -0.63799 -0.50623 2.76061 0.36924 0.36924 2.76046 0.28001 0.28013 99.28841 -18.46311 -18.46332 -17.80475 18.01894 10.61900 18.01711 -7.42075 19.96027 -7.42045 0.24909 -0.47322 -0.59656 -0.59640 -0.47323 2.58065 0.34517 0.34517 2.58051 0.26176 0.26187 92.81598 -17.25954 -17.25973 -16.64409 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 0.005164 -0.134994 0.005164 -0.003355 0.177197 -0.003354 0.013743 0.001968 0.001833 0.001833 0.001967 -0.000352 -0.000275 -0.000275 -0.000352 0.001769 0.001768 0.959960 -0.003147 -0.003146 -0.005135 -0.002190 0.065628 -0.002190 0.002958 -0.161940 0.002958 -0.017663 0.003276 -0.003155 -0.003155 0.003275 0.003591 -0.000121 -0.000121 0.003591 -0.002561 -0.002560 -0.482073 0.034889 0.034724 -0.064312 -0.002973 0.069365 -0.002974 0.000397 -0.015256 0.000397 0.003920 -0.005243 0.001322 0.001322 -0.005242 -0.003239 0.000396 0.000396 -0.003240 0.000792 0.000792 -0.477887 -0.031742 -0.031578 0.069447 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 -0.000263 -0.000009 0.000264 -0.000335 0.000013 0.000335 0.000001 0.004427 0.001881 -0.001881 -0.004426 -0.001569 -0.002007 0.002007 0.001568 -0.000776 0.000776 -0.000013 0.015201 -0.015197 -0.000004 0.004507 0.004190 0.004507 -0.002006 0.223415 -0.002007 0.024642 -0.000257 -0.002400 -0.002400 -0.000257 0.000105 -0.001129 -0.001129 0.000105 0.001683 0.001683 0.083866 -0.005785 -0.005811 0.008726 -0.012580 0.000001 0.012579 0.000347 0.000009 -0.000348 0.000001 -0.000899 -0.002335 0.002335 0.000898 0.001341 0.003481 -0.003481 -0.001340 0.003221 -0.003221 -0.000000 -0.056521 0.056616 -0.000097 -0.1483 0.6744 0.7233 0.871 0.4355 -0.2275 0.4684 -0.5963 0.652 -0.0156 0.0039 0.0118 -2.097 0.517 1.58 -0.748 0.185 0.564 -0.699 0.173 0.527 1 C 13 0.9998 0.0 -0.0205 -0.0 1.0 -1.0E-4 0.0205 1.0E-4 0.9998 -0.1351 0.0656 0.0695 -18.126 8.807 9.32 -6.468 3.142 3.325 -6.046 2.938 3.109 2 C 13 -0.1483 -0.6744 0.7234 0.8709 -0.4355 -0.2275 0.4685 0.5963 0.6519 -0.0156 0.0039 0.0118 -2.097 0.517 1.58 -0.748 0.185 0.564 -0.699 0.173 0.527 3 C 13 0.9178 0.0237 0.3962 -0.3792 -0.2425 0.893 -0.1173 0.9699 0.2136 -0.0042 0.0012 0.0031 -0.568 0.155 0.413 -0.203 0.055 0.147 -0.189 0.052 0.138 4 C 13 -0.5497 -1.0E-4 0.8353 -1.0E-4 1.0 1.0E-4 0.8353 0.0 0.5497 -0.1623 -0.1619 0.3242 -21.777 -21.731 43.508 -7.771 -7.754 15.525 -7.264 -7.249 14.513 5 C 13 0.9178 -0.0236 0.3964 -0.3794 0.2426 0.8929 0.1172 0.9698 -0.2137 -0.0042 0.0012 0.0031 -0.568 0.155 0.413 -0.203 0.055 0.147 -0.189 0.052 0.138 6 C 13 -1.0E-4 1.0 1.0E-4 -0.6342 -1.0E-4 0.7731 0.7731 0.0 0.6342 -0.0177 -0.0163 0.034 -2.37 -2.187 4.557 -0.846 -0.78 1.626 -0.791 -0.729 1.52 7 C 13 -0.0402 0.124 0.9915 0.7592 -0.6413 0.1109 0.6496 0.7572 -0.0684 -0.0053 -0.0018 0.0072 -2.852 -0.966 3.818 -1.018 -0.345 1.362 -0.951 -0.322 1.273 8 H 1 -0.1617 0.9336 0.3198 0.7147 -0.1126 0.6903 0.6804 0.3402 -0.649 -0.0043 -8.0E-4 0.0051 -2.284 -0.417 2.701 -0.815 -0.149 0.964 -0.762 -0.139 0.901 9 H 1 0.1617 0.9336 -0.3198 0.7147 0.1127 0.6903 0.6805 -0.3402 -0.649 -0.0043 -8.0E-4 0.0051 -2.284 -0.417 2.701 -0.815 -0.149 0.964 -0.762 -0.139 0.901 10 H 1 -0.0402 -0.124 0.9915 0.7592 0.6413 0.111 -0.6496 0.7572 0.0683 -0.0053 -0.0018 0.0072 -2.851 -0.965 3.817 -1.017 -0.344 1.362 -0.951 -0.322 1.273 11 H 1 -0.1356 -0.2116 0.9679 0.9411 0.2778 0.1925 -0.3097 0.937 0.1615 -0.0035 -8.0E-4 0.0043 -1.893 -0.423 2.316 -0.675 -0.151 0.826 -0.631 -0.141 0.773 12 H 1 0.2603 0.7593 -0.5964 0.8729 0.079 0.4815 -0.4128 0.6459 0.6422 -0.0035 -0.0011 0.0046 -1.891 -0.576 2.467 -0.675 -0.206 0.88 -0.631 -0.192 0.823 13 H 1 -0.2603 0.7593 0.5964 0.8729 -0.079 0.4815 0.4127 0.6459 -0.6422 -0.0035 -0.0011 0.0046 -1.891 -0.576 2.467 -0.675 -0.206 0.88 -0.631 -0.192 0.823 14 H 1 -0.1356 0.2115 0.9679 0.9412 -0.2778 0.1926 0.3096 0.9371 -0.1614 -0.0035 -8.0E-4 0.0043 -1.893 -0.423 2.316 -0.675 -0.151 0.826 -0.631 -0.141 0.773 15 H 1 0.2297 0.8154 -0.5314 0.7799 -0.4809 -0.4008 0.5823 0.3223 0.7463 -0.0049 0.0014 0.0035 -2.603 0.737 1.865 -0.929 0.263 0.666 -0.868 0.246 0.622 16 H 1 -0.2297 0.8154 0.5314 0.7799 0.4809 -0.4007 0.5823 -0.3224 0.7464 -0.0049 0.0014 0.0035 -2.603 0.737 1.865 -0.929 0.263 0.666 -0.868 0.246 0.622 17 H 1 -0.058 -6.0E-4 0.9983 -0.0 1.0 6.0E-4 0.9983 -0.0 0.058 -0.4828 -0.4821 0.9648 -64.782 -64.69 129.472 -23.116 -23.083 46.199 -21.609 -21.578 43.187 18 C 13 -0.0426 0.5002 0.8649 0.9762 -0.1635 0.1427 0.2128 0.8504 -0.4813 -0.0641 -0.0065 0.0707 -34.224 -3.489 37.713 -12.212 -1.245 13.457 -11.416 -1.164 12.58 19 H 1 -0.0426 -0.5014 0.8642 0.9762 0.1634 0.1429 -0.2129 0.8496 0.4825 -0.0641 -0.0065 0.0707 -34.223 -3.49 37.713 -12.212 -1.245 13.457 -11.416 -1.164 12.58 20 H 1 1.53092804e-01 5.18854380e-06 -1.65018358e-01 0.00000000e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 6 1 1 1 -0.000000478 0.000000898 0.000001454 -0.000009341 0.000000018 -0.000002868 -0.000000587 -0.000000696 0.000000654 0.000002128 0.000000620 0.000001124 -0.000003384 0.000000414 -0.000004807 0.000002267 -0.000000665 0.000001546 0.000002835 -0.000000420 0.000002432 -0.000000515 -0.000000267 0.000000182 -0.000000172 -0.000000601 -0.000000656 -0.000000002 0.000000618 -0.000000195 -0.000000381 0.000000283 -0.000000048 -0.000000062 0.000000210 -0.000000301 -0.000000249 -0.000000079 -0.000000735 -0.000000211 -0.000000131 -0.000000997 -0.000000138 -0.000000232 -0.000000416 0.000000432 0.000000616 -0.000000268 0.000000412 -0.000000395 -0.000000401 0.000003461 -0.000000576 -0.000000102 0.000001209 -0.000004264 0.000005630 0.000001477 0.000004830 0.000005079 0.000001299 -0.000000179 -0.000006308 0.000009341 0.000002269 (Enter /u/local/apps/gaussian/16_sse4/l716.exe) open 1 0 1 -312.163907573286 -312.164091887605 -0.000184314320 -312.164126489345 -0.000034601739 -312.164141374545 -0.000014885200 -312.164154200496 -0.000012825951 -312.164159135744 -0.000004935248 -312.164161006807 -0.000001871063 -312.164097866042 0.000063140765 -312.164098086915 -0.000000220873 -312.164098102643 -0.000000015729 -312.164098124519 -0.000000021876 -312.164098127777 -0.000000003258 -312.164098129754 -0.000000001977 -312.164098130709 -0.000000000956 -312.164098131141 -0.000000000432 -312.164098131251 -0.000000000110 -312.164098131258 -0.000000000006 -312.164098131 17 0.7859 3.082648531598e+02 -1.492282957370e+03 4.859188727077e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 2147483648 LenX= 2147411970 LenY= 2147377304 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 0.7859 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -312.164107675746 -312.164305160087 -0.000197484341 -312.164346136967 -0.000040976880 -312.164364409913 -0.000018272946 -312.164381796767 -0.000017386854 -312.164388438945 -0.000006642178 -312.164390702375 -0.000002263430 -312.164327981131 0.000062721244 -312.164328174143 -0.000000193012 -312.164328191029 -0.000000016886 -312.164328213418 -0.000000022390 -312.164328216831 -0.000000003413 -312.164328219304 -0.000000002473 -312.164328220463 -0.000000001159 -312.164328220928 -0.000000000465 -312.164328221015 -0.000000000087 -312.164328221024 -0.000000000008 -312.164328221023 0.000000000001 -312.164328221 18 0.7951 3.082534394529e+02 -1.492234048262e+03 4.858979717300e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 2147483648 LenX= 2147411970 LenY= 2147377304 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No 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 -312.164524289078 -312.164731645772 -0.000207356694 -312.164779059774 -0.000047414002 -312.164800875675 -0.000021815901 -312.164823440198 -0.000022564522 -312.164831776847 -0.000008336649 -312.164834286856 -0.000002510010 -312.164776394096 0.000057892760 -312.164776566604 -0.000000172507 -312.164776587719 -0.000000021116 -312.164776610707 -0.000000022988 -312.164776615215 -0.000000004508 -312.164776618701 -0.000000003486 -312.164776620006 -0.000000001305 -312.164776620418 -0.000000000412 -312.164776620512 -0.000000000094 -312.164776620529 -0.000000000017 -312.164776620524 0.000000000005 -312.164776621 18 0.8057 3.082405304616e+02 -1.492142516325e+03 4.858563369853e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 2147483648 LenX= 2147411970 LenY= 2147377304 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 0.8057 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -312.165211036947 -312.165425165049 -0.000214128102 -312.165478587025 -0.000053421976 -312.165503503202 -0.000024916177 -312.165531088034 -0.000027584832 -312.165540591881 -0.000009503847 -312.165542954334 -0.000002362453 -312.165494975348 0.000047978986 -312.165495124300 -0.000000148952 -312.165495144289 -0.000000019989 -312.165495165405 -0.000000021116 -312.165495169605 -0.000000004200 -312.165495172730 -0.000000003124 -312.165495173731 -0.000000001002 -312.165495174029 -0.000000000298 -312.165495174108 -0.000000000078 -312.165495174124 -0.000000000016 -312.165495174129 -0.000000000005 -312.165495174 18 0.8170 3.082264113794e+02 -1.492030356708e+03 4.858049986868e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 2147483648 LenX= 2147411970 LenY= 2147377304 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 0.8170 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -312.166214122244 -312.166433165636 -0.000219043392 -312.166491734261 -0.000058568625 -312.166519127715 -0.000027393453 -312.166550887579 -0.000031759864 -312.166560819358 -0.000009931779 -312.166562887820 -0.000002068463 -312.166527443687 0.000035444133 -312.166527567388 -0.000000123701 -312.166527578798 -0.000000011410 -312.166527595218 -0.000000016420 -312.166527597313 -0.000000002095 -312.166527598800 -0.000000001486 -312.166527599401 -0.000000000601 -312.166527599605 -0.000000000204 -312.166527599648 -0.000000000043 -312.166527599660 -0.000000000012 -312.166527599664 -0.000000000004 -312.166527600 18 0.8275 3.082111567961e+02 -1.491905105793e+03 4.857479623294e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 2147483648 LenX= 2147411970 LenY= 2147377304 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 0.8275 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -312.167566887701 -312.167788740377 -0.000221852677 -312.167851092378 -0.000062352001 -312.167880020141 -0.000028927762 -312.167914438600 -0.000034418460 -312.167924175358 -0.000009736757 -312.167925948479 -0.000001773121 -312.167903424502 0.000022523977 -312.167903562337 -0.000000137835 -312.167903570916 -0.000000008579 -312.167903585246 -0.000000014330 -312.167903587450 -0.000000002204 -312.167903588420 -0.000000000970 -312.167903588814 -0.000000000394 -312.167903588947 -0.000000000133 -312.167903588983 -0.000000000037 -312.167903588997 -0.000000000014 -312.167903589001 -0.000000000004 -312.167903589 18 0.8358 3.081947704009e+02 -1.491772056084e+03 4.856881642137e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 2147483648 LenX= 2147411970 LenY= 2147377304 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 0.8358 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -312.169286616793 -312.169509033358 -0.000222416565 -312.169573604595 -0.000064571237 -312.169603068874 -0.000029464279 -312.169638489068 -0.000035420194 -312.169647786880 -0.000009297812 -312.169649376141 -0.000001589260 -312.169638642736 0.000010733405 -312.169638854412 -0.000000211676 -312.169638883201 -0.000000028790 -312.169638899785 -0.000000016584 -312.169638909422 -0.000000009637 -312.169638911591 -0.000000002168 -312.169638912174 -0.000000000583 -312.169638912320 -0.000000000146 -312.169638912357 -0.000000000037 -312.169638912369 -0.000000000012 -312.169638912377 -0.000000000008 -312.169638912380 -0.000000000003 -312.169638912 19 0.8408 3.081772441539e+02 -1.491636137916e+03 4.856283001768e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 2147483648 LenX= 2147411970 LenY= 2147377304 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 0.8408 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -312.171376429752 -312.171596897674 -0.000220467922 -312.171661800292 -0.000064902618 -312.171690753584 -0.000028953292 -312.171725508467 -0.000034754882 -312.171734387878 -0.000008879411 -312.171736089332 -0.000001701454 -312.171735684418 0.000000404914 -312.171735988516 -0.000000304097 -312.171736052877 -0.000000064361 -312.171736079108 -0.000000026231 -312.171736103735 -0.000000024627 -312.171736107454 -0.000000003719 -312.171736108522 -0.000000001067 -312.171736108838 -0.000000000316 -312.171736108932 -0.000000000094 -312.171736108975 -0.000000000043 -312.171736108984 -0.000000000009 -312.171736108985 -0.000000000000 -312.171736109 19 0.8416 3.081586473647e+02 -1.491501458001e+03 4.855705458502e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 2147483648 LenX= 2147411970 LenY= 2147377304 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 0.8416 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -312.173826648188 -312.174042756465 -0.000216108277 -312.174106176804 -0.000063420339 -312.174133668528 -0.000027491724 -312.174166531894 -0.000032863366 -312.174175199396 -0.000008667502 -312.174177279272 -0.000002079875 -312.174184041618 -0.000006762346 -312.174184388988 -0.000000347370 -312.174184473339 -0.000000084350 -312.174184510817 -0.000000037478 -312.174184547868 -0.000000037052 -312.174184553563 -0.000000005695 -312.174184555441 -0.000000001878 -312.174184556114 -0.000000000673 -312.174184556352 -0.000000000238 -312.174184556430 -0.000000000079 -312.174184556437 -0.000000000007 -312.174184556444 -0.000000000007 -312.174184556 19 0.8383 3.081391919041e+02 -1.491371662414e+03 4.855167297069e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 2147483648 LenX= 2147411970 LenY= 2147377304 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 0.8383 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -312.176613118341 -312.176822598204 -0.000209479863 -312.176882976769 -0.000060378565 -312.176908278438 -0.000025301669 -312.176938407976 -0.000030129537 -312.176946982217 -0.000008574242 -312.176949610574 -0.000002628356 -312.176961556339 -0.000011945766 -312.176961882226 -0.000000325887 -312.176961961334 -0.000000079108 -312.176962000294 -0.000000038959 -312.176962038275 -0.000000037981 -312.176962046400 -0.000000008125 -312.176962049017 -0.000000002617 -312.176962050137 -0.000000001119 -312.176962050515 -0.000000000378 -312.176962050596 -0.000000000081 -312.176962050608 -0.000000000012 -312.176962050603 0.000000000005 -312.176962051 19 0.8314 3.081192111051e+02 -1.491249937934e+03 4.854683363624e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 2147483648 LenX= 2147411970 LenY= 2147377304 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 0.8314 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -312.179702990931 -312.179903828164 -0.000200837234 -312.179959937262 -0.000056109097 -312.179982548071 -0.000022610810 -312.180009389359 -0.000026841288 -312.180017751305 -0.000008361947 -312.180020909817 -0.000003158511 -312.180021494680 -0.000000584864 -312.180037295888 -0.000015801207 -312.180037511095 -0.000000215208 -312.180037541321 -0.000000030226 -312.180037552858 -0.000000011536 -312.180037563876 -0.000000011018 -312.180037568287 -0.000000004411 -312.180037570080 -0.000000001793 -312.180037570662 -0.000000000583 -312.180037570856 -0.000000000194 -312.180037570889 -0.000000000033 -312.180037570894 -0.000000000004 -312.180037571 19 0.8220 3.080990882169e+02 -1.491138882427e+03 4.854264375412e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 2147483648 LenX= 2147411970 LenY= 2147377304 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 0.8220 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -312.183056935598 -312.183247525195 -0.000190589596 -312.183298482434 -0.000050957240 -312.183318109428 -0.000019626994 -312.183341335343 -0.000023225915 -312.183349243277 -0.000007907934 -312.183352797638 -0.000003554362 -312.183353431946 -0.000000634307 -312.183373485020 -0.000020053075 -312.183373700346 -0.000000215326 -312.183373729511 -0.000000029165 -312.183373740170 -0.000000010658 -312.183373751668 -0.000000011498 -312.183373757134 -0.000000005467 -312.183373759561 -0.000000002427 -312.183373760231 -0.000000000670 -312.183373760374 -0.000000000143 -312.183373760412 -0.000000000038 -312.183373760412 0.000000000001 -312.183373760 19 0.8112 3.080791975791e+02 -1.491040684481e+03 4.853918232001e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 2147483648 LenX= 2147411970 LenY= 2147377304 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 0.8112 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -312.186631789157 -312.186811252415 -0.000179463258 -312.186856536361 -0.000045283946 -312.186873158748 -0.000016622387 -312.186892647942 -0.000019489195 -312.186899818232 -0.000007170289 -312.186903553134 -0.000003734903 -312.186904252407 -0.000000699273 -312.186928355903 -0.000024103496 -312.186928584051 -0.000000228148 -312.186928616168 -0.000000032117 -312.186928627672 -0.000000011504 -312.186928641710 -0.000000014038 -312.186928648374 -0.000000006664 -312.186928651447 -0.000000003074 -312.186928652155 -0.000000000708 -312.186928652260 -0.000000000105 -312.186928652284 -0.000000000024 -312.186928652281 0.000000000002 -312.186928652 19 0.8002 3.080598884496e+02 -1.490957384344e+03 4.853651983171e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 2147483648 LenX= 2147411970 LenY= 2147377304 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 0.8002 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -312.190381487096 -312.190549569625 -0.000168082529 -312.190589114260 -0.000039544635 -312.190602922720 -0.000013808460 -312.190618856554 -0.000015933834 -312.190625086386 -0.000006229832 -312.190628694967 -0.000003608581 -312.190629394669 -0.000000699702 -312.190656912461 -0.000027517793 -312.190657123626 -0.000000211164 -312.190657151816 -0.000000028191 -312.190657162070 -0.000000010254 -312.190657174891 -0.000000012821 -312.190657181015 -0.000000006125 -312.190657184468 -0.000000003453 -312.190657185084 -0.000000000616 -312.190657185151 -0.000000000067 -312.190657185164 -0.000000000013 -312.190657185168 -0.000000000004 -312.190657185 19 0.7900 3.080414486122e+02 -1.490890757308e+03 4.853471327559e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 2147483648 LenX= 2147411970 LenY= 2147377304 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 0.7900 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -312.194258392083 -312.194415313905 -0.000156921823 -312.194449430994 -0.000034117089 -312.194460758738 -0.000011327744 -312.194473483062 -0.000012724325 -312.194478648385 -0.000005165322 -312.194481809358 -0.000003160974 -312.194482418054 -0.000000608695 -312.194513158964 -0.000030740910 -312.194513333852 -0.000000174888 -312.194513351799 -0.000000017948 -312.194513359316 -0.000000007517 -312.194513366545 -0.000000007229 -312.194513370289 -0.000000003743 -312.194513372658 -0.000000002369 -312.194513373136 -0.000000000478 -312.194513373178 -0.000000000042 -312.194513373183 -0.000000000005 -312.194513373189 -0.000000000006 -312.194513373 19 0.7813 3.080240348402e+02 -1.490842183976e+03 4.853380029425e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 2147483648 LenX= 2147411970 LenY= 2147377304 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No 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 -312.198216189416 -312.198362675530 -0.000146486114 -312.198391909996 -0.000029234466 -312.198401080379 -0.000009170384 -312.198411003311 -0.000009922932 -312.198415124573 -0.000004121262 -312.198417690100 -0.000002565527 -312.198418177804 -0.000000487704 -312.198453228361 -0.000035050557 -312.198453396466 -0.000000168105 -312.198453409332 -0.000000012866 -312.198453414115 -0.000000004783 -312.198453417042 -0.000000002927 -312.198453418337 -0.000000001295 -312.198453419427 -0.000000001090 -312.198453419832 -0.000000000405 -312.198453419875 -0.000000000043 -312.198453419882 -0.000000000007 -312.198453420 18 0.7744 3.080076744830e+02 -1.490812893208e+03 4.853381605018e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 2147483648 LenX= 2147411970 LenY= 2147377304 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 0.7744 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -312.202217608504 -312.202354587488 -0.000136978984 -312.202379627602 -0.000025040114 -312.202386964330 -0.000007336727 -312.202394519803 -0.000007555473 -312.202397674984 -0.000003155182 -312.202399649237 -0.000001974252 -312.202438210131 -0.000038560894 -312.202438397432 -0.000000187302 -312.202438418203 -0.000000020771 -312.202438424110 -0.000000005907 -312.202438429318 -0.000000005208 -312.202438431700 -0.000000002382 -312.202438433012 -0.000000001312 -312.202438433506 -0.000000000494 -312.202438433563 -0.000000000057 -312.202438433567 -0.000000000004 -312.202438433568 -0.000000000000 -312.202438434 18 0.7690 3.079923362210e+02 -1.490804226025e+03 4.853481002502e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 2147483648 LenX= 2147411970 LenY= 2147377304 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 0.7690 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -312.206232214859 -312.206360519619 -0.000128304760 -312.206381923812 -0.000021404193 -312.206387744384 -0.000005820572 -312.206393343524 -0.000005599139 -312.206395661328 -0.000002317804 -312.206397097769 -0.000001436441 -312.206435376622 -0.000038278853 -312.206435551976 -0.000000175354 -312.206435569636 -0.000000017660 -312.206435574588 -0.000000004952 -312.206435578675 -0.000000004086 -312.206435580692 -0.000000002017 -312.206435581476 -0.000000000784 -312.206435581785 -0.000000000310 -312.206435581819 -0.000000000034 -312.206435581823 -0.000000000004 -312.206435582 17 0.7649 3.079779899269e+02 -1.490817627794e+03 4.853684309920e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 2147483648 LenX= 2147411970 LenY= 2147377304 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 0.7649 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -312.210233425675 -312.210353723101 -0.000120297426 -312.210372007778 -0.000018284677 -312.210376600669 -0.000004592891 -312.210380696059 -0.000004095389 -312.210382360685 -0.000001664627 -312.210383379190 -0.000001018505 -312.210418110085 -0.000034730895 -312.210418267026 -0.000000156941 -312.210418283083 -0.000000016057 -312.210418287911 -0.000000004828 -312.210418292002 -0.000000004091 -312.210418294105 -0.000000002103 -312.210418294693 -0.000000000587 -312.210418294874 -0.000000000181 -312.210418294889 -0.000000000015 -312.210418294900 -0.000000000011 -312.210418295 17 0.7619 3.079646042208e+02 -1.490854447413e+03 4.853997497608e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 2147483648 LenX= 2147411970 LenY= 2147377304 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 0.7619 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -312.214201358992 -312.214314334369 -0.000112975376 -312.214330011407 -0.000015677039 -312.214333624902 -0.000003613495 -312.214336602390 -0.000002977488 -312.214337769372 -0.000001166982 -312.214338453305 -0.000000683933 -312.214366088072 -0.000027634767 -312.214366231473 -0.000000143401 -312.214366246016 -0.000000014542 -312.214366250401 -0.000000004385 -312.214366254310 -0.000000003909 -312.214366256435 -0.000000002125 -312.214366257221 -0.000000000786 -312.214366257434 -0.000000000213 -312.214366257453 -0.000000000019 -312.214366257451 0.000000000002 -312.214366257 17 0.7598 3.079521485401e+02 -1.490915738058e+03 4.854425214039e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 2147483648 LenX= 2147411970 LenY= 2147377304 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 0.7598 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -312.218117805467 -312.218224193380 -0.000106387913 -312.218237728355 -0.000013534975 -312.218240599949 -0.000002871594 -312.218242783567 -0.000002183618 -312.218243604765 -0.000000821197 -312.218264514935 -0.000020910170 -312.218264708878 -0.000000193943 -312.218264754020 -0.000000045142 -312.218264773234 -0.000000019215 -312.218264797447 -0.000000024212 -312.218264804442 -0.000000006995 -312.218264806037 -0.000000001595 -312.218264806211 -0.000000000174 -312.218264806223 -0.000000000012 -312.218264806235 -0.000000000012 -312.218264806 16 0.7582 3.079405986469e+02 -1.491002218478e+03 4.854970614855e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 2147483648 LenX= 2147411970 LenY= 2147377304 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No 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 -312.221972079795 -312.222072552086 -0.000100472291 -312.222084346978 -0.000011794892 -312.222086670251 -0.000002323274 -312.222088287254 -0.000001617003 -312.222102695517 -0.000014408262 -312.222103034499 -0.000000338982 -312.222103158216 -0.000000123717 -312.222103232970 -0.000000074753 -312.222103312797 -0.000000079828 -312.222103332732 -0.000000019934 -312.222103333726 -0.000000000995 -312.222103333780 -0.000000000054 -312.222103333786 -0.000000000006 -312.222103333786 0.000000000000 -312.222103334 15 0.7570 3.079299427161e+02 -1.491114468691e+03 4.855636330384e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 2147483648 LenX= 2147411970 LenY= 2147377304 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No 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 -312.225755000009 -312.225850077182 -0.000095077173 -312.225860400737 -0.000010323556 -312.225862284997 -0.000001884260 -312.225863485523 -0.000001200526 -312.225872840135 -0.000009354611 -312.225873105318 -0.000000265184 -312.225873192078 -0.000000086760 -312.225873241902 -0.000000049824 -312.225873293250 -0.000000051348 -312.225873305869 -0.000000012619 -312.225873306730 -0.000000000861 -312.225873306788 -0.000000000058 -312.225873306790 -0.000000000001 -312.225873306790 -0.000000000000 -312.225873307 15 0.7562 3.079201860689e+02 -1.491253238996e+03 4.856425887673e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 2147483648 LenX= 2147411970 LenY= 2147377304 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 0.7562 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -312.229460134969 -312.229550363705 -0.000090228736 -312.229559469543 -0.000009105838 -312.229561011755 -0.000001542212 -312.229561898845 -0.000000887090 -312.229566975541 -0.000005076695 -312.229567177069 -0.000000201529 -312.229567236346 -0.000000059276 -312.229567269138 -0.000000032793 -312.229567301496 -0.000000032358 -312.229567308811 -0.000000007315 -312.229567309474 -0.000000000663 -312.229567309513 -0.000000000039 -312.229567309526 -0.000000000013 -312.229567309523 0.000000000003 -312.229567310 15 0.7556 3.079113445012e+02 -1.491419623458e+03 4.857344595787e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 2147483648 LenX= 2147411970 LenY= 2147377304 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 0.7556 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -312.233083345393 -312.233169154387 -0.000085808994 -312.233177271246 -0.000008116859 -312.233178551593 -0.000001280346 -312.233179208860 -0.000000657267 -312.233179520545 -0.000000311685 -312.233179684223 -0.000000163679 -312.233179724524 -0.000000040300 -312.233179746106 -0.000000021582 -312.233179766187 -0.000000020081 -312.233179770606 -0.000000004419 -312.233179771146 -0.000000000540 -312.233179771187 -0.000000000041 -312.233179771186 0.000000000001 -312.233179771186 0.000000000000 -312.233179771 15 0.7552 3.079034473396e+02 -1.491614794124e+03 4.858398185311e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 2147483648 LenX= 2147411970 LenY= 2147377304 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No 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 -312.236621655640 -312.236703531102 -0.000081875463 -312.236710855740 -0.000007324638 -312.236711944065 -0.000001088325 -312.236707521010 0.000004423055 -312.236707745287 -0.000000224277 -312.236707805039 -0.000000059752 -312.236707846479 -0.000000041440 -312.236707874322 -0.000000027844 -312.236707880091 -0.000000005769 -312.236707880760 -0.000000000669 -312.236707880803 -0.000000000043 -312.236707880805 -0.000000000001 -312.236707880812 -0.000000000007 -312.236707881 14 0.7549 3.078965302274e+02 -1.491839459886e+03 4.859590128408e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 2147483648 LenX= 2147411970 LenY= 2147377304 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No 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 -312.240074265572 -312.240152513493 -0.000078247921 -312.240159163211 -0.000006649718 -312.240160115654 -0.000000952443 -312.240150651220 0.000009464433 -312.240150843217 -0.000000191996 -312.240150885926 -0.000000042709 -312.240150916007 -0.000000030081 -312.240150933837 -0.000000017830 -312.240150937524 -0.000000003687 -312.240150938050 -0.000000000526 -312.240150938096 -0.000000000046 -312.240150938088 0.000000000008 -312.240150938098 -0.000000000009 -312.240150938 14 0.7547 3.078906245114e+02 -1.492093824049e+03 4.860921382928e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 2147483648 LenX= 2147411970 LenY= 2147377304 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No 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 -312.243439407950 -312.243514275951 -0.000074868000 -312.243520320748 -0.000006044798 -312.243521174794 -0.000000854046 -312.243508556617 0.000012618177 -312.243508717257 -0.000000160641 -312.243508747529 -0.000000030272 -312.243508769388 -0.000000021859 -312.243508780595 -0.000000011207 -312.243508782912 -0.000000002318 -312.243508783306 -0.000000000393 -312.243508783339 -0.000000000033 -312.243508783337 0.000000000002 -312.243508783 13 0.7545 3.078857554206e+02 -1.492378069777e+03 4.862392784172e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 2147483648 LenX= 2147411970 LenY= 2147377304 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 0.7545 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -312.246717016036 -312.246788729690 -0.000071713654 -312.246794254687 -0.000005524997 -312.246795038309 -0.000000783622 -312.246780792256 0.000014246052 -312.246780925788 -0.000000133532 -312.246780946795 -0.000000021006 -312.246780962335 -0.000000015540 -312.246780969073 -0.000000006738 -312.246780970576 -0.000000001503 -312.246780970846 -0.000000000271 -312.246780970874 -0.000000000027 -312.246780970872 0.000000000002 -312.246780971 13 0.7544 3.078819487849e+02 -1.492692603625e+03 4.864006236752e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 2147483648 LenX= 2147411970 LenY= 2147377304 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 0.7544 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -312.249906405902 -312.249975241622 -0.000068835720 -312.249980330904 -0.000005089282 -312.249966530600 0.000013800304 -312.249966768559 -0.000000237959 -312.249966830847 -0.000000062288 -312.249966864093 -0.000000033246 -312.249966874073 -0.000000009980 -312.249966877752 -0.000000003680 -312.249966878293 -0.000000000541 -312.249966878354 -0.000000000061 -312.249966878359 -0.000000000005 -312.249966878364 -0.000000000004 -312.249966878 13 0.7543 3.078792337184e+02 -1.493037896826e+03 4.865763997876e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 2147483648 LenX= 2147411970 LenY= 2147377304 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 0.7543 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -311.981298920981 -312.084370218530 -0.103071297549 -312.121729392352 -0.037359173822 -312.144792186322 -0.023062793970 -312.159844757459 -0.015052571138 -312.161989729345 -0.002144971885 -312.163752157715 -0.001762428370 -312.164000384097 -0.000248226382 -312.164088429176 -0.000088045079 -312.164123622579 -0.000035193403 -312.164137210014 -0.000013587435 -312.164138743219 -0.000001533206 -312.164081692756 0.000057050464 -312.164081895106 -0.000000202350 -312.164081906387 -0.000000011281 -312.164081910193 -0.000000003806 -312.164081911134 -0.000000000941 -312.164081911405 -0.000000000271 -312.164081911485 -0.000000000080 -312.164081911517 -0.000000000032 -312.164081911519 -0.000000000001 -312.164081911524 -0.000000000005 -312.164081911520 0.000000000004 -312.164081912 23 0.7726 3.082837707549e+02 -1.492264765200e+03 4.859036929219e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 2147483648 LenX= 2147411970 LenY= 2147377304 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 0.7726 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -312.164044139788 -312.164209963965 -0.000165824176 -312.164236249447 -0.000026285483 -312.164247412501 -0.000011163054 -312.164255033369 -0.000007620868 -312.164257724476 -0.000002691107 -312.164258910502 -0.000001186026 -312.164202053904 0.000056856598 -312.164202224847 -0.000000170943 -312.164202231271 -0.000000006424 -312.164202240265 -0.000000008994 -312.164202241188 -0.000000000923 -312.164202241442 -0.000000000254 -312.164202241493 -0.000000000051 -312.164202241509 -0.000000000016 -312.164202241510 -0.000000000000 -312.164202241516 -0.000000000006 -312.164202241513 0.000000000003 -312.164202242 18 0.7683 3.082911614936e+02 -1.492182376584e+03 4.858599835486e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 2147483648 LenX= 2147411970 LenY= 2147377304 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 0.7683 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -312.164230435821 -312.164374777509 -0.000144341688 -312.164395819861 -0.000021042352 -312.164404301774 -0.000008481913 -312.164409577840 -0.000005276066 -312.164411390013 -0.000001812173 -312.164412235216 -0.000000845203 -312.164362384285 0.000049850932 -312.164362542253 -0.000000157969 -312.164362545560 -0.000000003307 -312.164362555515 -0.000000009955 -312.164362555935 -0.000000000420 -312.164362556068 -0.000000000133 -312.164362556105 -0.000000000036 -312.164362556123 -0.000000000018 -312.164362556128 -0.000000000006 -312.164362556131 -0.000000000003 -312.164362556130 0.000000000001 -312.164362556 18 0.7651 3.082964977669e+02 -1.492010366117e+03 4.857722076429e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 2147483648 LenX= 2147411970 LenY= 2147377304 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 0.7651 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -312.164428090862 -312.164551698878 -0.000123608015 -312.164568453858 -0.000016754980 -312.164574949901 -0.000006496042 -312.164578646848 -0.000003696948 -312.164579876026 -0.000001229177 -312.164580497221 -0.000000621196 -312.164540037024 0.000040460197 -312.164540232072 -0.000000195048 -312.164540237558 -0.000000005486 -312.164540249886 -0.000000012328 -312.164540250692 -0.000000000807 -312.164540251030 -0.000000000338 -312.164540251188 -0.000000000158 -312.164540251266 -0.000000000078 -312.164540251269 -0.000000000002 -312.164540251266 0.000000000003 -312.164540251 17 0.7628 3.083005162114e+02 -1.491774927483e+03 4.856530282332e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 2147483648 LenX= 2147411970 LenY= 2147377304 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 0.7628 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -312.164631278501 -312.164730854469 -0.000099575968 -312.164743759051 -0.000012904582 -312.164748447499 -0.000004688447 -312.164750986622 -0.000002539123 -312.164751782905 -0.000000796284 -312.164720842652 0.000030940254 -312.164721069839 -0.000000227187 -312.164721087394 -0.000000017555 -312.164721092277 -0.000000004884 -312.164721095609 -0.000000003332 -312.164721097428 -0.000000001819 -312.164721097800 -0.000000000372 -312.164721097857 -0.000000000056 -312.164721097858 -0.000000000001 -312.164721097856 0.000000000001 -312.164721098 16 0.7611 3.083027917037e+02 -1.491465134827e+03 4.854972737330e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 2147483648 LenX= 2147411970 LenY= 2147377304 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 0.7611 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -312.164829893675 -312.164906990920 -0.000077097245 -312.164916832359 -0.000009841439 -312.164920162622 -0.000003330264 -312.164921920593 -0.000001757971 -312.164897781676 0.000024138917 -312.164898071080 -0.000000289404 -312.164898124106 -0.000000053026 -312.164898151107 -0.000000027000 -312.164898171615 -0.000000020508 -312.164898181853 -0.000000010237 -312.164898182826 -0.000000000974 -312.164898182876 -0.000000000050 -312.164898182882 -0.000000000005 -312.164898182880 0.000000000002 -312.164898183 15 0.7599 3.083038764268e+02 -1.491098508795e+03 4.853134088713e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 2147483648 LenX= 2147411970 LenY= 2147377304 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No 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 -312.165019260530 -312.165077745453 -0.000058484923 -312.165085264829 -0.000007519376 -312.165087623315 -0.000002358486 -312.165088902608 -0.000001279293 -312.165069796834 0.000019105774 -312.165070044169 -0.000000247335 -312.165070076489 -0.000000032320 -312.165070090895 -0.000000014405 -312.165070101663 -0.000000010768 -312.165070106862 -0.000000005199 -312.165070107641 -0.000000000779 -312.165070107687 -0.000000000046 -312.165070107684 0.000000000003 -312.165070107692 -0.000000000008 -312.165070108 15 0.7590 3.083042148292e+02 -1.490693001755e+03 4.851102096833e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 2147483648 LenX= 2147411970 LenY= 2147377304 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 0.7590 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -312.165196075891 -312.165241607228 -0.000045531337 -312.165247494622 -0.000005887395 -312.165249240158 -0.000001745536 -312.165250193994 -0.000000953836 -312.165237362994 0.000012831000 -312.165237600085 -0.000000237091 -312.165237625564 -0.000000025479 -312.165237636324 -0.000000010760 -312.165237643849 -0.000000007524 -312.165237647614 -0.000000003765 -312.165237648305 -0.000000000691 -312.165237648347 -0.000000000042 -312.165237648349 -0.000000000003 -312.165237648352 -0.000000000002 -312.165237648 15 0.7583 3.083042621050e+02 -1.490267271215e+03 4.848968198918e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 2147483648 LenX= 2147411970 LenY= 2147377304 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 0.7583 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -312.165363013121 -312.165399477077 -0.000036463956 -312.165404207329 -0.000004730251 -312.165399328844 0.000004878484 -312.165399982998 -0.000000654154 -312.165400168458 -0.000000185460 -312.165400285628 -0.000000117170 -312.165400356056 -0.000000070428 -312.165400363999 -0.000000007943 -312.165400366109 -0.000000002110 -312.165400366536 -0.000000000427 -312.165400366562 -0.000000000025 -312.165400366562 -0.000000000001 -312.165400366564 -0.000000000002 -312.165400367 14 0.7578 3.083040257710e+02 -1.489827855838e+03 4.846765778993e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 2147483648 LenX= 2147411970 LenY= 2147377304 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No 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 -312.165523229780 -312.165552033797 -0.000028804017 -312.165555792258 -0.000003758460 -312.165555123436 0.000000668822 -312.165555646799 -0.000000523363 -312.165555781175 -0.000000134376 -312.165555862566 -0.000000081391 -312.165555909456 -0.000000046889 -312.165555916320 -0.000000006864 -312.165555918154 -0.000000001835 -312.165555918552 -0.000000000397 -312.165555918565 -0.000000000013 -312.165555918568 -0.000000000003 -312.165555919 13 0.7574 3.083034568770e+02 -1.489374048195e+03 4.844492649707e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 2147483648 LenX= 2147411970 LenY= 2147377304 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No 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 -312.165676300297 -312.165698761366 -0.000022461068 -312.165701734242 -0.000002972876 -312.165702127751 -0.000000393509 -312.165702560992 -0.000000433242 -312.165702659879 -0.000000098887 -312.165702718468 -0.000000058589 -312.165702750145 -0.000000031676 -312.165702755910 -0.000000005765 -312.165702757405 -0.000000001496 -312.165702757740 -0.000000000334 -312.165702757758 -0.000000000018 -312.165702757760 -0.000000000002 -312.165702758 13 0.7571 3.083026460167e+02 -1.488909413826e+03 4.842167023699e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 2147483648 LenX= 2147411970 LenY= 2147377304 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 0.7571 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -312.165819950507 -312.165838182650 -0.000018232143 -312.165840598863 -0.000002416214 -312.165840843545 -0.000000244682 -312.165841231623 -0.000000388078 -312.165841314293 -0.000000082670 -312.165841363128 -0.000000048835 -312.165841388452 -0.000000025323 -312.165841393551 -0.000000005100 -312.165841394902 -0.000000001351 -312.165841395202 -0.000000000300 -312.165841395221 -0.000000000019 -312.165841395219 0.000000000002 -312.165841395 13 0.7568 3.083017934321e+02 -1.488442451264e+03 4.839830406801e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 2147483648 LenX= 2147411970 LenY= 2147377304 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No 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 -312.165954052968 -312.165969305011 -0.000015252044 -312.165971309371 -0.000002004359 -312.165972182071 -0.000000872700 -312.165972551239 -0.000000369168 -312.165972624985 -0.000000073746 -312.165972668531 -0.000000043546 -312.165972689985 -0.000000021455 -312.165972694667 -0.000000004681 -312.165972695966 -0.000000001299 -312.165972696250 -0.000000000284 -312.165972696266 -0.000000000015 -312.165972696272 -0.000000000006 -312.165972696 13 0.7566 3.083008959482e+02 -1.487975228932e+03 4.837493010604e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 2147483648 LenX= 2147411970 LenY= 2147377304 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 0.7566 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -312.166079978124 -312.166092675399 -0.000012697275 -312.166094338876 -0.000001663477 -312.166095880459 -0.000001541583 -312.166096227967 -0.000000347508 -312.166096289329 -0.000000061362 -312.166096325849 -0.000000036519 -312.166096342234 -0.000000016385 -312.166096346286 -0.000000004052 -312.166096347440 -0.000000001153 -312.166096347692 -0.000000000253 -312.166096347717 -0.000000000025 -312.166096347715 0.000000000002 -312.166096348 13 0.7564 3.082999679424e+02 -1.487507288061e+03 4.835152464285e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 2147483648 LenX= 2147411970 LenY= 2147377304 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No 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 -312.166197945946 -312.166208012478 -0.000010066532 -312.166209331099 -0.000001318621 -312.166211126504 -0.000001795405 -312.166211441078 -0.000000314574 -312.166211486783 -0.000000045706 -312.166211514952 -0.000000028168 -312.166211525801 -0.000000010849 -312.166211528966 -0.000000003164 -312.166211529917 -0.000000000952 -312.166211530119 -0.000000000202 -312.166211530140 -0.000000000021 -312.166211530140 0.000000000000 -312.166211530 13 0.7562 3.082989454203e+02 -1.487036411454e+03 4.832798592215e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 2147483648 LenX= 2147411970 LenY= 2147377304 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 0.7562 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -312.166307921390 -312.166315957490 -0.000008036100 -312.166317041541 -0.000001084051 -312.166317716878 -0.000000675337 -312.166318009464 -0.000000292586 -312.166318043517 -0.000000034053 -312.166318065328 -0.000000021810 -312.166318072550 -0.000000007222 -312.166318074933 -0.000000002383 -312.166318075679 -0.000000000746 -312.166318075844 -0.000000000165 -312.166318075856 -0.000000000012 -312.166318075859 -0.000000000003 -312.166318076 13 0.7561 3.082979115774e+02 -1.486566190227e+03 4.830449247264e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 2147483648 LenX= 2147411970 LenY= 2147377304 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 0.7561 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -312.166410794583 -312.166417298705 -0.000006504122 -312.166418217790 -0.000000919085 -312.166416300177 0.000001917613 -312.166416578840 -0.000000278663 -312.166416605598 -0.000000026758 -312.166416623077 -0.000000017480 -312.166416628186 -0.000000005109 -312.166416630005 -0.000000001819 -312.166416630600 -0.000000000595 -312.166416630736 -0.000000000136 -312.166416630756 -0.000000000020 -312.166416630756 -0.000000000000 -312.166416631 13 0.7560 3.082967744045e+02 -1.486095602717e+03 4.828099900483e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 2147483648 LenX= 2147411970 LenY= 2147377304 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No 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 -312.166506317466 -312.166512148454 -0.000005830988 -312.166512973460 -0.000000825006 -312.166507913500 0.000005059960 -312.166508180902 -0.000000267403 -312.166508205590 -0.000000024687 -312.166508221357 -0.000000015767 -312.166508226063 -0.000000004706 -312.166508227768 -0.000000001705 -312.166508228304 -0.000000000537 -312.166508228427 -0.000000000123 -312.166508228445 -0.000000000018 -312.166508228448 -0.000000000003 -312.166508228 13 0.7558 3.082957874515e+02 -1.485631661203e+03 4.825783378247e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 2147483648 LenX= 2147411970 LenY= 2147377304 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 0.7558 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -312.166595602720 -312.166600778144 -0.000005175424 -312.166593314148 0.000007463996 -312.166593633660 -0.000000319512 -312.166593705820 -0.000000072160 -312.166593739509 -0.000000033688 -312.166593748741 -0.000000009233 -312.166593751759 -0.000000003018 -312.166593752647 -0.000000000888 -312.166593752871 -0.000000000224 -312.166593752903 -0.000000000031 -312.166593752901 0.000000000001 -312.166593753 12 0.7557 3.082946373430e+02 -1.485166149748e+03 4.823459948211e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 2147483648 LenX= 2147411970 LenY= 2147377304 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No 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 -312.166677357255 -312.166682683835 -0.000005326579 -312.166673364785 0.000009319050 -312.166673701033 -0.000000336248 -312.166673790410 -0.000000089377 -312.166673828311 -0.000000037901 -312.166673840259 -0.000000011948 -312.166673843729 -0.000000003470 -312.166673844668 -0.000000000939 -312.166673844931 -0.000000000262 -312.166673844957 -0.000000000026 -312.166673844957 -0.000000000001 -312.166673845 12 0.7556 3.082939822397e+02 -1.484714981488e+03 4.821204491062e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 2147483648 LenX= 2147411970 LenY= 2147377304 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 0.7556 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -312.166752669389 -312.166756889461 -0.000004220072 -312.166748543174 0.000008346287 -312.166748876313 -0.000000333138 -312.166748930116 -0.000000053804 -312.166748962302 -0.000000032186 -312.166748972891 -0.000000010589 -312.166748976054 -0.000000003163 -312.166748976922 -0.000000000868 -312.166748977182 -0.000000000261 -312.166748977210 -0.000000000028 -312.166748977207 0.000000000003 -312.166748977 12 0.7555 3.082926592650e+02 -1.484248942334e+03 4.818878807314e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 2147483648 LenX= 2147411970 LenY= 2147377304 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No 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 -312.166816394607 -312.166822363470 -0.000005968863 -312.166818180971 0.000004182499 -312.166818578233 -0.000000397262 -312.166818707274 -0.000000129041 -312.166818753524 -0.000000046250 -312.166818768182 -0.000000014658 -312.166818771935 -0.000000003754 -312.166818772968 -0.000000001032 -312.166818773273 -0.000000000306 -312.166818773301 -0.000000000028 -312.166818773309 -0.000000000008 -312.166818773 12 0.7554 3.082929053861e+02 -1.483824396649e+03 4.816749991109e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 2147483648 LenX= 2147411970 LenY= 2147377304 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No 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 -312.166879003884 -312.166882859867 -0.000003855983 -312.166881488755 0.000001371112 -312.166881729065 -0.000000240310 -312.166881762350 -0.000000033285 -312.166881780272 -0.000000017922 -312.166881782387 -0.000000002115 -312.166881783638 -0.000000001251 -312.166881783992 -0.000000000353 -312.166881784097 -0.000000000106 -312.166881784122 -0.000000000025 -312.166881784132 -0.000000000010 -312.166881784 12 0.7554 3.082900442601e+02 -1.483315830739e+03 4.814224617151e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 2147483648 LenX= 2147411970 LenY= 2147377304 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No 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 -312.166913767809 -312.166932376049 -0.000018608240 -312.166934099390 -0.000001723341 -312.166936327966 -0.000002228576 -312.166936642858 -0.000000314892 -312.166936691479 -0.000000048622 -312.166936718675 -0.000000027196 -312.166936731470 -0.000000012795 -312.166936734571 -0.000000003101 -312.166936735218 -0.000000000647 -312.166936735357 -0.000000000139 -312.166936735372 -0.000000000015 -312.166936735370 0.000000000002 -312.166936735 13 0.7552 3.082938186244e+02 -1.482992525603e+03 4.812581200472e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 2147483648 LenX= 2147411970 LenY= 2147377304 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No 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 -312.166929475822 -312.166937435548 -0.000007959726 -312.166938071103 -0.000000635555 -312.166939117786 -0.000001046683 -312.166939334317 -0.000000216531 -312.166939346950 -0.000000012632 -312.166939352290 -0.000000005340 -312.166939354221 -0.000000001931 -312.166939355135 -0.000000000914 -312.166939355427 -0.000000000291 -312.166939355491 -0.000000000064 -312.166939355500 -0.000000000009 -312.166939355499 0.000000000002 -312.166939355 13 0.7553 3.082892300784e+02 -1.482880129310e+03 4.812051052895e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 2147483648 LenX= 2147411970 LenY= 2147377304 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 0.7553 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -312.166933335307 -312.166937298734 -0.000003963427 -312.166938737564 -0.000001438830 -312.166938978798 -0.000000241234 -312.166939080864 -0.000000102066 -312.166939098107 -0.000000017242 -312.166939100353 -0.000000002246 -312.166939101363 -0.000000001010 -312.166939101618 -0.000000000256 -312.166939101696 -0.000000000078 -312.166939101705 -0.000000000009 -312.166939101713 -0.000000000008 -312.166939102 12 0.7552 3.082914857846e+02 -1.482945744568e+03 4.812360767647e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 2147483648 LenX= 2147411970 LenY= 2147377304 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No 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 -312.166936112726 -312.166938491061 -0.000002378336 -312.166939561705 -0.000001070644 -312.166939771397 -0.000000209692 -312.166939826875 -0.000000055478 -312.166939842272 -0.000000015396 -312.166939843456 -0.000000001185 -312.166939843966 -0.000000000510 -312.166939844145 -0.000000000178 -312.166939844190 -0.000000000045 -312.166939844208 -0.000000000018 -312.166939844207 0.000000000002 -312.166939844 12 0.7553 3.082901541461e+02 -1.482898313221e+03 4.812134569458e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 2147483648 LenX= 2147411970 LenY= 2147377304 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 0.7553 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -312.166980851462 -312.166985304258 -0.000004452796 -312.166987635646 -0.000002331388 -312.166987845115 -0.000000209469 -312.166987898084 -0.000000052969 -312.166987912650 -0.000000014566 -312.166987913424 -0.000000000774 -312.166987913809 -0.000000000385 -312.166987913940 -0.000000000131 -312.166987913996 -0.000000000056 -312.166987914007 -0.000000000011 -312.166987914013 -0.000000000006 -312.166987914 12 0.7552 3.082865499962e+02 -1.482391611029e+03 4.809627344781e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 2147483648 LenX= 2147411970 LenY= 2147377304 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No 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 -312.166979318511 -312.166988055409 -0.000008736898 -312.166988641115 -0.000000585706 -312.166991465971 -0.000002824856 -312.166991699810 -0.000000233839 -312.166991718310 -0.000000018500 -312.166991729631 -0.000000011321 -312.166991732444 -0.000000002813 -312.166991733455 -0.000000001011 -312.166991733710 -0.000000000255 -312.166991733793 -0.000000000083 -312.166991733805 -0.000000000012 -312.166991733809 -0.000000000004 -312.166991734 13 0.7552 3.082901259635e+02 -1.482489706904e+03 4.810090086913e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 2147483648 LenX= 2147411970 LenY= 2147377304 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No 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 -312.167032242730 -312.167034776033 -0.000002533302 -312.167039153887 -0.000004377854 -312.167039368929 -0.000000215042 -312.167039382528 -0.000000013600 -312.167039393657 -0.000000011129 -312.167039395635 -0.000000001978 -312.167039396897 -0.000000001262 -312.167039397289 -0.000000000393 -312.167039397345 -0.000000000055 -312.167039397353 -0.000000000009 -312.167039397350 0.000000000003 -312.167039397 12 0.7551 3.082892473974e+02 -1.482023288599e+03 4.807768062116e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 2147483648 LenX= 2147411970 LenY= 2147377304 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No 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 -312.167067275565 -312.167074395376 -0.000007119812 -312.167081143831 -0.000006748455 -312.167081516843 -0.000000373011 -312.167081647256 -0.000000130413 -312.167081688019 -0.000000040763 -312.167081699536 -0.000000011518 -312.167081702147 -0.000000002610 -312.167081702855 -0.000000000708 -312.167081703058 -0.000000000203 -312.167081703087 -0.000000000029 -312.167081703085 0.000000000001 -312.167081703 12 0.7551 3.082874180956e+02 -1.481599811341e+03 4.805655536758e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 2147483648 LenX= 2147411970 LenY= 2147377304 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No 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 -312.167101001698 -312.167109479762 -0.000008478064 -312.167110238399 -0.000000758637 -312.167117060503 -0.000006822105 -312.167117268039 -0.000000207535 -312.167117275907 -0.000000007868 -312.167117283377 -0.000000007470 -312.167117283999 -0.000000000622 -312.167117284189 -0.000000000190 -312.167117284253 -0.000000000064 -312.167117284267 -0.000000000014 -312.167117284281 -0.000000000014 -312.167117284271 0.000000000010 -312.167117284 13 0.7551 3.082884196988e+02 -1.481128713190e+03 4.803301500073e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 2147483648 LenX= 2147411970 LenY= 2147377304 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No 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 -312.167107526422 -312.167111652900 -0.000004126479 -312.167119352696 -0.000007699796 -312.167119629212 -0.000000276516 -312.167119712638 -0.000000083425 -312.167119734161 -0.000000021524 -312.167119737316 -0.000000003154 -312.167119738506 -0.000000001191 -312.167119738698 -0.000000000192 -312.167119738780 -0.000000000082 -312.167119738805 -0.000000000024 -312.167119738803 0.000000000002 -312.167119739 12 0.7550 3.082871490508e+02 -1.481158445878e+03 4.803452769738e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 2147483648 LenX= 2147411970 LenY= 2147377304 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No 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 -312.167139419905 -312.167143677397 -0.000004257493 -312.167151291810 -0.000007614413 -312.167151553690 -0.000000261880 -312.167151614222 -0.000000060532 -312.167151638947 -0.000000024724 -312.167151644665 -0.000000005718 -312.167151646228 -0.000000001563 -312.167151646665 -0.000000000437 -312.167151646799 -0.000000000134 -312.167151646819 -0.000000000021 -312.167151646817 0.000000000003 -312.167151647 12 0.7550 3.082861146429e+02 -1.480735821296e+03 4.801342935661e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 2147483648 LenX= 2147411970 LenY= 2147377304 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No 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 -312.167164664995 -312.167170061299 -0.000005396304 -312.167178471312 -0.000008410013 -312.167178698457 -0.000000227145 -312.167178743060 -0.000000044603 -312.167178758621 -0.000000015562 -312.167178759969 -0.000000001347 -312.167178760532 -0.000000000564 -312.167178760621 -0.000000000088 -312.167178760646 -0.000000000026 -312.167178760658 -0.000000000011 -312.167178760659 -0.000000000001 -312.167178760659 0.000000000000 -312.167178761 13 0.7550 3.082863684520e+02 -1.480277740415e+03 4.799056419257e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 2147483648 LenX= 2147411970 LenY= 2147377304 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No 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 -312.167169131424 -312.167171813153 -0.000002681730 -312.167179251950 -0.000007438797 -312.167179473622 -0.000000221672 -312.167179509735 -0.000000036113 -312.167179526303 -0.000000016568 -312.167179527911 -0.000000001608 -312.167179528412 -0.000000000501 -312.167179528485 -0.000000000073 -312.167179528498 -0.000000000013 -312.167179528507 -0.000000000009 -312.167179528504 0.000000000003 -312.167179529 12 0.7549 3.082859342844e+02 -1.480299908863e+03 4.799166652198e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 2147483648 LenX= 2147411970 LenY= 2147377304 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No 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 (Enter /u/local/apps/gaussian/16_sse4/l716.exe) 0.000 0.000 0.000 0.000 0.000 0.000 89.147 0.001 84.867 0.914 0.000 84.117 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 C C C C C C C H H H H H H H H H H C H H H 13 13 13 13 13 13 13 1 1 1 1 1 1 1 1 1 1 13 1 1 1 0.01180 0.01568 0.01180 -0.00333 0.00893 -0.00333 0.00177 -0.00012 -0.00009 -0.00009 -0.00012 0.00022 0.00004 0.00004 0.00022 -0.00004 -0.00004 0.19702 -0.01351 -0.01351 -0.01352 13.27072 17.62828 13.26965 -3.74205 10.04168 -3.74194 1.98639 -0.52851 -0.38442 -0.38421 -0.52847 0.99348 0.17754 0.17756 0.99340 -0.17137 -0.17127 221.49158 -60.39721 -60.39746 -60.45499 4.73532 6.29021 4.73494 -1.33526 3.58312 -1.33522 0.70879 -0.18859 -0.13717 -0.13710 -0.18857 0.35450 0.06335 0.06336 0.35447 -0.06115 -0.06111 79.03370 -21.55123 -21.55132 -21.57184 4.42663 5.88016 4.42628 -1.24821 3.34954 -1.24818 0.66259 -0.17629 -0.12823 -0.12816 -0.17628 0.33139 0.05922 0.05923 0.33136 -0.05716 -0.05713 73.88164 -20.14634 -20.14642 -20.16561 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 0.004205 -0.000835 0.004206 0.001617 0.034635 0.001617 0.007386 0.002236 0.002401 0.002401 0.002236 0.001136 0.001225 0.001225 0.001136 0.001893 0.001893 1.086874 -0.005142 -0.005144 -0.004438 -0.001236 0.000479 -0.001236 -0.000348 -0.026674 -0.000348 -0.007258 0.002292 -0.002026 -0.002026 0.002291 0.000120 -0.000595 -0.000595 0.000120 -0.002087 -0.002087 -0.546501 0.040883 0.040729 -0.074156 -0.002970 0.000356 -0.002970 -0.001269 -0.007961 -0.001269 -0.000128 -0.004528 -0.000376 -0.000376 -0.004527 -0.001257 -0.000630 -0.000630 -0.001257 0.000194 0.000194 -0.540373 -0.035741 -0.035586 0.078594 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 0.004492 -0.000001 -0.004492 -0.001010 0.000002 0.001010 0.000000 0.005603 0.002534 -0.002534 -0.005603 -0.001176 -0.000838 0.000838 0.001176 0.001157 -0.001157 -0.000115 0.003162 -0.003162 0.000001 -0.001810 -0.000023 -0.001810 -0.000555 0.032365 -0.000555 0.009780 -0.000430 -0.003280 -0.003280 -0.000430 0.000243 -0.000595 -0.000595 0.000243 0.003105 0.003105 0.099368 0.002131 0.002131 -0.006364 -0.003532 0.000000 0.003532 0.000037 0.000001 -0.000037 0.000000 -0.000678 -0.001971 0.001971 0.000678 0.000086 0.000660 -0.000660 -0.000086 0.001631 -0.001631 -0.000007 -0.066297 0.066386 -0.000090 -0.18 0.6907 0.7004 0.5721 -0.5057 0.6457 0.8002 0.5169 -0.3042 -0.006 -0.0018 0.0078 -0.803 -0.243 1.046 -0.287 -0.087 0.373 -0.268 -0.081 0.349 1 C 13 0.9998 7.0E-4 0.019 -0.019 -5.0E-4 0.9998 -7.0E-4 1.0 5.0E-4 -8.0E-4 4.0E-4 5.0E-4 -0.112 0.048 0.064 -0.04 0.017 0.023 -0.037 0.016 0.021 2 C 13 -0.18 -0.6907 0.7003 0.5721 0.5057 0.6458 0.8002 -0.5169 -0.3041 -0.006 -0.0018 0.0078 -0.803 -0.243 1.046 -0.287 -0.087 0.373 -0.268 -0.081 0.349 3 C 13 0.2407 0.1976 0.9503 0.3264 0.9055 -0.271 0.9141 -0.3754 -0.1534 -0.0014 -7.0E-4 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