Gaussian 16 24-Apr-2024 Gaussian 16 25-Dec-2016 ES64L-G16RevA.03 12 12 (5D, 7F) def2SVP 36.0321 0 2 AuxInfo=1/0/N:1;4;9;2;3;5;6;7;8;10;11;12/rA:12nC0H0H0C0H0H0H0H0C0H0H0H0/rB:;;;;;;;;;;;/rC:0,.0001,0;0,.3283,-1.041;0,-1.0656,.2362;1.9234,0,0;2.241,-.3159,1.0015;2.241,-.7095,-.7742;2.2413,1.0252,-.2272;0,.7375,.8047;-1.9234,0,0;-2.241,-.7095,-.7742;-2.2411,-.3159,1.0015;-2.2412,1.0252,-.2272; /u/local/apps/gaussian/16_sse4/g16 /u/local/apps/gaussian/16_sse4/l1.exe "/work/2944677.1.pod_smp.q/Gau-6176.inp" -scrdir="/work/2944677.1.pod_smp.q/" nproc=8 mem=16GB #p irc=(calcfc,maxpoints=100,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 12 1 1 12 1 1 1 1 12 1 1 1 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 0 1 1 0 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 (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 12 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 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. -0.69626 -0.53136 -0.53135 -0.47775 -0.47775 -0.44385 -0.44384 -0.42097 -0.23147 0.12753 0.16937 0.21895 0.21895 0.22298 0.22299 0.22634 0.22778 0.22778 0.23086 0.50748 0.50749 0.51835 0.51836 0.54200 0.58681 0.64556 0.64559 0.68883 0.74537 0.76558 0.77411 0.77411 0.78298 0.78300 0.80381 0.80381 0.81204 0.93802 1.03166 1.19875 1.20181 1.20182 1.30908 1.30911 1.41693 1.41693 1.55413 1.59668 1.60752 1.60802 1.78641 1.78643 1.85056 1.85056 1.85670 1.85671 1.86084 1.99566 2.06724 2.06725 2.08003 2.08006 2.11561 2.28618 2.28621 2.31457 2.31460 2.32879 2.39110 2.52355 2.52356 2.57022 2.57023 2.79697 2.85402 2.96207 2.96209 3.00078 3.00079 3.03238 3.04351 3.04354 -10.31481 -10.28310 -10.28308 -0.81621 -0.74462 -0.68403 -0.52502 -0.52501 -0.46925 -0.46925 -0.43673 -0.43672 -0.37335 0.02387 0.13097 0.17427 0.21885 0.21885 0.22875 0.22875 0.23338 0.23364 0.23365 0.25362 0.50800 0.50800 0.52412 0.52413 0.57969 0.60902 0.64632 0.64634 0.69380 0.75421 0.77259 0.78423 0.78423 0.78768 0.78770 0.81030 0.81031 0.81663 0.95935 1.03500 1.19486 1.21182 1.21183 1.32248 1.32251 1.41935 1.41935 1.55988 1.60684 1.60741 1.61158 1.78952 1.78954 1.85213 1.85213 1.85983 1.85983 1.87967 2.00591 2.08568 2.08569 2.09782 2.09785 2.11675 2.28273 2.28276 2.31849 2.31852 2.34660 2.40352 2.53920 2.53920 2.58386 2.58387 2.80611 2.86873 2.96853 2.96855 3.01486 3.01487 3.03862 3.05124 3.05127 0.0000 -0.0000 0.0000 0.0000 -25.4675 -21.7816 -21.7819 0.0000 -0.0000 0.0000 -2.4571 1.2287 1.2284 0.0000 -0.0000 0.0000 -0.0001 0.2145 0.1644 0.0000 0.0010 -0.0002 0.0000 -0.2146 -0.1644 0.0000 -436.9294 -43.6451 -43.6443 0.0002 -0.0001 -0.0000 0.0004 0.0000 -0.0002 -72.5997 -72.6016 -14.5479 -0.0002 -0.0000 -0.0000 0 0 0 0 0 0 0 0 0 0 0 0 36.0321 AuxInfo=1/0/N:1;4;9;2;3;5;6;7;8;10;11;12/rA:12nC0H0H0C0H0H0H0H0C0H0H0H0/rB:;;;;;;;;;;;/rC:.2831,.0001,0;-.0788,.3114,-.987;-.079,-1.0102,.224;1.8237,0,0;2.2244,-.3085,.978;2.2245,-.6928,-.7561;2.2246,1.0011,-.2219;-.0784,.6994,.7631;-2.0822,0,0;-2.2433,-.7287,-.7951;-2.2433,-.3244,1.0286;-2.2435,1.0529,-.2334; 0.000000 1.096354 0.000000 1.096353 1.792513 0.000000 1.540509 2.165747 2.165770 0.000000 2.195546 3.090378 2.523197 1.101056 0.000000 2.195614 2.523314 2.523370 1.101055 1.776186 0.000000 2.195573 2.523257 3.090413 1.101056 1.776206 1.776212 0.000000 1.096348 1.792518 1.792528 2.165444 2.522894 3.090204 2.522855 0.000000 2.365365 2.254923 2.254715 3.905874 4.427083 4.427154 4.427204 2.255391 0.000000 2.747029 2.409023 2.408812 4.207515 4.825073 4.468131 4.825222 3.025573 1.090458 0.000000 2.747038 3.025154 2.408752 4.207534 4.468069 4.825175 4.825209 2.409445 1.090462 1.867994 0.000000 2.747097 2.409009 3.025004 4.207662 4.825244 4.825299 4.468345 2.409445 1.090459 1.868014 1.867990 0.000000 50.8707179 3.9463665 3.9463626 Grimme-D2 -0.0045895387 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= 90 90 90 90 90 MxSgAt= 12 MxSgA2= 12. 0 forward 36.0321 0 2 AuxInfo=1/0/N:1;4;9;2;3;5;6;7;8;10;11;12/rA:12nC0H0H0C0H0H0H0H0C0H0H0H0/rB:;;;;;;;;;;;/rC:0,.0001,0;0,.3283,-1.041;0,-1.0656,.2362;1.9234,0,0;2.241,-.3159,1.0015;2.241,-.7095,-.7742;2.2413,1.0252,-.2272;0,.7375,.8047;-1.9234,0,0;-2.241,-.7095,-.7742;-2.2411,-.3159,1.0015;-2.2412,1.0252,-.2272; 0 0 0 0 0 0 0 0 0 0 0 0 36.0321 AuxInfo=1/0/N:1;4;9;2;3;5;6;7;8;10;11;12/rA:12nC0H0H0C0H0H0H0H0C0H0H0H0/rB:;;;;;;;;;;;/rC:0,.0001,0;0,.3283,-1.041;0,-1.0656,.2362;1.9234,0,0;2.241,-.3159,1.0015;2.241,-.7095,-.7742;2.2413,1.0251,-.2272;0,.7375,.8047;-1.9234,0,0;-2.241,-.7095,-.7742;-2.2411,-.3159,1.0015;-2.2413,1.0251,-.2272; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 12 12 12 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0045894323 1 forward 0 0 0 0 0 0 0 0 0 0 0 0 36.0321 AuxInfo=1/0/N:1;4;9;2;3;5;6;7;8;10;11;12/rA:12nC0H0H0C0H0H0H0H0C0H0H0H0/rB:;;;;;;;;;;;/rC:-.0096,.0001,0;.0063,.3283,-1.041;.0063,-1.0656,.2362;1.9274,0,0;2.2408,-.3162,1.0024;2.2408,-.7101,-.7749;2.241,1.0261,-.2274;.0063,.7375,.8047;-1.9193,0,0;-2.2413,-.7088,-.7735;-2.2413,-.3156,1.0006;-2.2415,1.0242,-.227; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 12 12 12 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0045889520 2 forward 0 0 0 0 0 0 0 0 0 0 0 0 36.0321 AuxInfo=1/0/N:1;4;9;2;3;5;6;7;8;10;11;12/rA:12nC0H0H0C0H0H0H0H0C0H0H0H0/rB:;;;;;;;;;;;/rC:-.0192,.0001,0;.0127,.3282,-1.0408;.0127,-1.0653,.2362;1.9315,0,0;2.2406,-.3165,1.0033;2.2406,-.7107,-.7756;2.2407,1.027,-.2276;.0127,.7373,.8046;-1.9153,0,0;-2.2415,-.7082,-.7728;-2.2415,-.3153,.9997;-2.2416,1.0233,-.2268; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 12 12 12 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0045879992 3 forward 0 0 0 0 0 0 0 0 0 0 0 0 36.0321 AuxInfo=1/0/N:1;4;9;2;3;5;6;7;8;10;11;12/rA:12nC0H0H0C0H0H0H0H0C0H0H0H0/rB:;;;;;;;;;;;/rC:-.0288,.0001,0;.0189,.3281,-1.0402;.0189,-1.0648,.236;1.9357,0,0;2.2403,-.3167,1.0042;2.2403,-.7114,-.7763;2.2404,1.0279,-.2278;.019,.737,.8041;-1.9113,0,0;-2.2416,-.7075,-.7721;-2.2416,-.315,.9988;-2.2418,1.0224,-.2266; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 12 12 12 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0045867008 4 forward 0 0 0 0 0 0 0 0 0 0 0 0 36.0321 AuxInfo=1/0/N:1;4;9;2;3;5;6;7;8;10;11;12/rA:12nC0H0H0C0H0H0H0H0C0H0H0H0/rB:;;;;;;;;;;;/rC:-.0384,.0001,0;.0251,.3278,-1.0395;.0251,-1.064,.2359;1.9399,0,0;2.24,-.317,1.0051;2.24,-.712,-.777;2.2401,1.0289,-.228;.0251,.7364,.8036;-1.9074,0,0;-2.2417,-.7069,-.7714;-2.2417,-.3147,.9978;-2.2418,1.0214,-.2264; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 12 12 12 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0045850802 5 forward 0 0 0 0 0 0 0 0 0 0 0 0 36.0321 AuxInfo=1/0/N:1;4;9;2;3;5;6;7;8;10;11;12/rA:12nC0H0H0C0H0H0H0H0C0H0H0H0/rB:;;;;;;;;;;;/rC:-.0481,.0001,0;.0311,.3275,-1.0386;.0311,-1.0631,.2357;1.9442,0,0;2.2397,-.3173,1.006;2.2397,-.7127,-.7777;2.2398,1.0298,-.2282;.0312,.7358,.8029;-1.9034,0,0;-2.2418,-.7062,-.7707;-2.2417,-.3144,.9969;-2.2418,1.0205,-.2262; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 12 12 12 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0045831623 6 forward 0 0 0 0 0 0 0 0 0 0 0 0 36.0321 AuxInfo=1/0/N:1;4;9;2;3;5;6;7;8;10;11;12/rA:12nC0H0H0C0H0H0H0H0C0H0H0H0/rB:;;;;;;;;;;;/rC:-.0577,.0001,0;.037,.3272,-1.0375;.037,-1.062,.2354;1.9485,0,0;2.2394,-.3176,1.0069;2.2394,-.7133,-.7784;2.2395,1.0307,-.2285;.037,.735,.802;-1.8995,0,0;-2.2417,-.7055,-.77;-2.2417,-.3142,.996;-2.2418,1.0195,-.226; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 12 12 12 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0045809758 7 forward 0 0 0 0 0 0 0 0 0 0 0 0 36.0321 AuxInfo=1/0/N:1;4;9;2;3;5;6;7;8;10;11;12/rA:12nC0H0H0C0H0H0H0H0C0H0H0H0/rB:;;;;;;;;;;;/rC:-.0673,.0001,0;.0427,.3268,-1.0362;.0427,-1.0607,.2351;1.9528,0,0;2.2391,-.3179,1.0078;2.2391,-.7139,-.7791;2.2392,1.0317,-.2287;.0427,.7341,.801;-1.8956,0,0;-2.2416,-.7049,-.7693;-2.2416,-.3139,.9951;-2.2417,1.0186,-.2258; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 12 12 12 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0045785537 8 forward 0 0 0 0 0 0 0 0 0 0 0 0 36.0321 AuxInfo=1/0/N:1;4;9;2;3;5;6;7;8;10;11;12/rA:12nC0H0H0C0H0H0H0H0C0H0H0H0/rB:;;;;;;;;;;;/rC:-.077,.0001,0;.0482,.3263,-1.0348;.0482,-1.0592,.2348;1.9572,0,0;2.2388,-.3182,1.0087;2.2388,-.7146,-.7798;2.2389,1.0326,-.2289;.0482,.7331,.7999;-1.8918,0,0;-2.2414,-.7042,-.7685;-2.2414,-.3136,.9941;-2.2415,1.0176,-.2255; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 12 12 12 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0045759340 9 forward 0 0 0 0 0 0 0 0 0 0 0 0 36.0321 AuxInfo=1/0/N:1;4;9;2;3;5;6;7;8;10;11;12/rA:12nC0H0H0C0H0H0H0H0C0H0H0H0/rB:;;;;;;;;;;;/rC:-.0866,.0001,0;.0534,.3258,-1.0332;.0535,-1.0576,.2345;1.9617,0,0;2.2386,-.3184,1.0097;2.2386,-.7152,-.7805;2.2387,1.0335,-.2291;.0535,.732,.7987;-1.8879,0,0;-2.2412,-.7036,-.7678;-2.2411,-.3133,.9932;-2.2412,1.0167,-.2253; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 12 12 12 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0045731584 10 forward 0 0 0 0 0 0 0 0 0 0 0 0 36.0321 AuxInfo=1/0/N:1;4;9;2;3;5;6;7;8;10;11;12/rA:12nC0H0H0C0H0H0H0H0C0H0H0H0/rB:;;;;;;;;;;;/rC:-.0963,.0001,0;.0584,.3253,-1.0315;.0585,-1.0558,.2341;1.9662,0,0;2.2383,-.3187,1.0106;2.2384,-.7159,-.7812;2.2384,1.0344,-.2293;.0585,.7307,.7973;-1.884,0,0;-2.2408,-.7029,-.7671;-2.2408,-.313,.9923;-2.2409,1.0158,-.2251; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 12 12 12 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0045702714 11 forward 0 0 0 0 0 0 0 0 0 0 0 0 36.0321 AuxInfo=1/0/N:1;4;9;2;3;5;6;7;8;10;11;12/rA:12nC0H0H0C0H0H0H0H0C0H0H0H0/rB:;;;;;;;;;;;/rC:-.1059,.0001,0;.0631,.3247,-1.0296;.0632,-1.0539,.2336;1.9708,0,0;2.2381,-.319,1.0115;2.2381,-.7165,-.7819;2.2382,1.0354,-.2295;.0632,.7294,.7959;-1.8802,0,0;-2.2404,-.7023,-.7664;-2.2403,-.3127,.9914;-2.2405,1.0148,-.2249; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 12 12 12 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0045673184 12 forward 0 0 0 0 0 0 0 0 0 0 0 0 36.0321 AuxInfo=1/0/N:1;4;9;2;3;5;6;7;8;10;11;12/rA:12nC0H0H0C0H0H0H0H0C0H0H0H0/rB:;;;;;;;;;;;/rC:-.1156,.0001,0;.0675,.3241,-1.0276;.0676,-1.0518,.2332;1.9754,0,0;2.238,-.3193,1.0124;2.238,-.7172,-.7826;2.2381,1.0363,-.2297;.0676,.728,.7943;-1.8764,0,0;-2.2399,-.7016,-.7657;-2.2398,-.3124,.9905;-2.2399,1.0139,-.2247; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 12 12 12 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0045643450 13 forward 0 0 0 0 0 0 0 0 0 0 0 0 36.0321 AuxInfo=1/0/N:1;4;9;2;3;5;6;7;8;10;11;12/rA:12nC0H0H0C0H0H0H0H0C0H0H0H0/rB:;;;;;;;;;;;/rC:-.1253,.0001,0;.0716,.3234,-1.0255;.0717,-1.0497,.2327;1.9801,0,0;2.2378,-.3196,1.0133;2.2378,-.7178,-.7833;2.2379,1.0372,-.2299;.0717,.7265,.7927;-1.8726,0,0;-2.2393,-.701,-.765;-2.2392,-.3121,.9896;-2.2393,1.013,-.2245; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 12 12 12 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0045613975 14 forward 0 0 0 0 0 0 0 0 0 0 0 0 36.0321 AuxInfo=1/0/N:1;4;9;2;3;5;6;7;8;10;11;12/rA:12nC0H0H0C0H0H0H0H0C0H0H0H0/rB:;;;;;;;;;;;/rC:-.1349,.0001,0;.0754,.3227,-1.0233;.0754,-1.0474,.2322;1.9849,0,0;2.2377,-.3199,1.0142;2.2377,-.7184,-.784;2.2378,1.0381,-.2301;.0754,.7249,.791;-1.8688,0,0;-2.2386,-.7004,-.7643;-2.2386,-.3118,.9887;-2.2387,1.012,-.2243; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 12 12 12 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0045585226 15 forward 0 0 0 0 0 0 0 0 0 0 0 0 36.0321 AuxInfo=1/0/N:1;4;9;2;3;5;6;7;8;10;11;12/rA:12nC0H0H0C0H0H0H0H0C0H0H0H0/rB:;;;;;;;;;;;/rC:-.1446,.0001,0;.0788,.322,-1.021;.0788,-1.045,.2317;1.9898,0,0;2.2376,-.3201,1.0151;2.2376,-.7191,-.7847;2.2377,1.0391,-.2303;.0788,.7233,.7892;-1.865,0,0;-2.2378,-.6997,-.7636;-2.2378,-.3116,.9878;-2.2379,1.0111,-.2241; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 12 12 12 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0045557670 16 forward 0 0 0 0 0 0 0 0 0 0 0 0 36.0321 AuxInfo=1/0/N:1;4;9;2;3;5;6;7;8;10;11;12/rA:12nC0H0H0C0H0H0H0H0C0H0H0H0/rB:;;;;;;;;;;;/rC:-.1542,.0001,0;.0818,.3212,-1.0186;.0818,-1.0426,.2311;1.9947,0,0;2.2376,-.3204,1.016;2.2376,-.7197,-.7854;2.2377,1.04,-.2305;.0818,.7216,.7874;-1.8613,0,0;-2.237,-.6991,-.7629;-2.237,-.3113,.9869;-2.2371,1.0102,-.2239; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 12 12 12 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0045531754 17 forward 0 0 0 0 0 0 0 0 0 0 0 0 36.0321 AuxInfo=1/0/N:1;4;9;2;3;5;6;7;8;10;11;12/rA:12nC0H0H0C0H0H0H0H0C0H0H0H0/rB:;;;;;;;;;;;/rC:-.1639,.0001,0;.0844,.3204,-1.0162;.0845,-1.0401,.2306;1.9998,0,0;2.2376,-.3207,1.0169;2.2376,-.7204,-.7861;2.2377,1.0409,-.2307;.0844,.7199,.7855;-1.8576,0,0;-2.2361,-.6985,-.7623;-2.236,-.311,.986;-2.2361,1.0094,-.2237; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 12 12 12 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0045507896 18 forward 0 0 0 0 0 0 0 0 0 0 0 0 36.0321 AuxInfo=1/0/N:1;4;9;2;3;5;6;7;8;10;11;12/rA:12nC0H0H0C0H0H0H0H0C0H0H0H0/rB:;;;;;;;;;;;/rC:-.1735,.0001,0;.0867,.3197,-1.0137;.0867,-1.0376,.23;2.0049,0,0;2.2376,-.321,1.0178;2.2376,-.721,-.7868;2.2377,1.0418,-.2309;.0866,.7182,.7836;-1.8539,0,0;-2.2351,-.6979,-.7616;-2.2351,-.3107,.9852;-2.2352,1.0085,-.2235; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 12 12 12 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0045486497 19 forward 0 0 0 0 0 0 0 0 0 0 0 0 36.0321 AuxInfo=1/0/N:1;4;9;2;3;5;6;7;8;10;11;12/rA:12nC0H0H0C0H0H0H0H0C0H0H0H0/rB:;;;;;;;;;;;/rC:-.1831,.0001,0;.0885,.3189,-1.0112;.0885,-1.035,.2295;2.0102,0,0;2.2377,-.3213,1.0187;2.2377,-.7216,-.7875;2.2378,1.0428,-.2311;.0884,.7164,.7817;-1.8503,0,0;-2.2341,-.6973,-.761;-2.234,-.3105,.9844;-2.2341,1.0077,-.2233; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 12 12 12 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0045467953 20 forward 0 0 0 0 0 0 0 0 0 0 0 0 36.0321 AuxInfo=1/0/N:1;4;9;2;3;5;6;7;8;10;11;12/rA:12nC0H0H0C0H0H0H0H0C0H0H0H0/rB:;;;;;;;;;;;/rC:-.1927,.0001,0;.0899,.3181,-1.0087;.0899,-1.0325,.2289;2.0156,0,0;2.2378,-.3215,1.0196;2.2378,-.7223,-.7882;2.2379,1.0437,-.2313;.0898,.7146,.7797;-1.8468,0,0;-2.233,-.6968,-.7604;-2.2329,-.3102,.9836;-2.233,1.0068,-.2231; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 12 12 12 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0045452650 21 forward 0 0 0 0 0 0 0 0 0 0 0 0 36.0321 AuxInfo=1/0/N:1;4;9;2;3;5;6;7;8;10;11;12/rA:12nC0H0H0C0H0H0H0H0C0H0H0H0/rB:;;;;;;;;;;;/rC:-.2022,.0001,0;.0908,.3173,-1.0062;.0909,-1.0299,.2283;2.0212,0,0;2.238,-.3218,1.0205;2.238,-.7229,-.7889;2.2381,1.0446,-.2315;.0907,.7128,.7778;-1.8434,0,0;-2.2318,-.6962,-.7598;-2.2318,-.31,.9828;-2.2319,1.0061,-.223; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 12 12 12 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0045440956 22 forward 0 0 0 0 0 0 0 0 0 0 0 0 36.0321 AuxInfo=1/0/N:1;4;9;2;3;5;6;7;8;10;11;12/rA:12nC0H0H0C0H0H0H0H0C0H0H0H0/rB:;;;;;;;;;;;/rC:-.2117,.0001,0;.0914,.3165,-1.0037;.0914,-1.0273,.2278;2.0269,0,0;2.2383,-.3221,1.0214;2.2382,-.7235,-.7896;2.2384,1.0455,-.2317;.0912,.7111,.7759;-1.8401,0,0;-2.2307,-.6957,-.7592;-2.2307,-.3098,.9821;-2.2308,1.0053,-.2228; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 12 12 12 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0045433237 23 forward 0 0 0 0 0 0 0 0 0 0 0 0 36.0321 AuxInfo=1/0/N:1;4;9;2;3;5;6;7;8;10;11;12/rA:12nC0H0H0C0H0H0H0H0C0H0H0H0/rB:;;;;;;;;;;;/rC:-.2211,.0001,0;.0914,.3157,-1.0012;.0915,-1.0248,.2272;2.0328,0,0;2.2386,-.3224,1.0223;2.2385,-.7242,-.7903;2.2387,1.0464,-.2319;.0912,.7094,.774;-1.837,0,0;-2.2295,-.6952,-.7587;-2.2295,-.3095,.9814;-2.2296,1.0046,-.2226; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 12 12 12 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0045429819 24 forward 0 0 0 0 0 0 0 0 0 0 0 0 36.0321 AuxInfo=1/0/N:1;4;9;2;3;5;6;7;8;10;11;12/rA:12nC0H0H0C0H0H0H0H0C0H0H0H0/rB:;;;;;;;;;;;/rC:-.2304,.0001,0;.091,.315,-.9989;.0911,-1.0224,.2267;2.039,0,0;2.2389,-.3227,1.0232;2.2389,-.7248,-.791;2.239,1.0473,-.2322;.0908,.7077,.7722;-1.8341,0,0;-2.2284,-.6947,-.7582;-2.2284,-.3093,.9807;-2.2285,1.0039,-.2225; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 12 12 12 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0045430812 25 forward 0 0 0 0 0 0 0 0 0 0 0 0 36.0321 AuxInfo=1/0/N:1;4;9;2;3;5;6;7;8;10;11;12/rA:12nC0H0H0C0H0H0H0H0C0H0H0H0/rB:;;;;;;;;;;;/rC:-.2397,.0001,0;.0901,.3143,-.9966;.0902,-1.02,.2262;2.0454,0,0;2.2393,-.323,1.0241;2.2393,-.7255,-.7917;2.2394,1.0483,-.2324;.0899,.7061,.7704;-1.8314,0,0;-2.2273,-.6943,-.7577;-2.2273,-.3091,.9801;-2.2274,1.0033,-.2223; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 12 12 12 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0045435997 26 forward 0 0 0 0 0 0 0 0 0 0 0 0 36.0321 AuxInfo=1/0/N:1;4;9;2;3;5;6;7;8;10;11;12/rA:12nC0H0H0C0H0H0H0H0C0H0H0H0/rB:;;;;;;;;;;;/rC:-.2488,.0001,0;.0887,.3136,-.9944;.0888,-1.0178,.2257;2.0521,0,0;2.2399,-.3232,1.025;2.2398,-.7261,-.7924;2.24,1.0492,-.2326;.0884,.7045,.7687;-1.829,0,0;-2.2264,-.6939,-.7573;-2.2263,-.309,.9796;-2.2264,1.0027,-.2222; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 12 12 12 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0045445049 27 forward 0 0 0 0 0 0 0 0 0 0 0 0 36.0321 AuxInfo=1/0/N:1;4;9;2;3;5;6;7;8;10;11;12/rA:12nC0H0H0C0H0H0H0H0C0H0H0H0/rB:;;;;;;;;;;;/rC:-.2578,.0001,0;.0869,.313,-.9923;.087,-1.0156,.2252;2.0591,0,0;2.2405,-.3235,1.0259;2.2405,-.7268,-.7931;2.2406,1.0501,-.2328;.0865,.7031,.7671;-1.8269,0,0;-2.2255,-.6936,-.7569;-2.2255,-.3088,.9791;-2.2256,1.0022,-.2221; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 12 12 12 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0045457742 28 forward 0 0 0 0 0 0 0 0 0 0 0 0 36.0321 AuxInfo=1/0/N:1;4;9;2;3;5;6;7;8;10;11;12/rA:12nC0H0H0C0H0H0H0H0C0H0H0H0/rB:;;;;;;;;;;;/rC:-.2665,.0001,0;.0846,.3124,-.9903;.0848,-1.0137,.2248;2.0664,0,0;2.2413,-.3238,1.0268;2.2413,-.7274,-.7938;2.2414,1.051,-.233;.0842,.7017,.7656;-1.8253,0,0;-2.2249,-.6933,-.7566;-2.2248,-.3087,.9786;-2.225,1.0018,-.222; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 12 12 12 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0045473736 29 forward 0 0 0 0 0 0 0 0 0 0 0 0 36.0321 AuxInfo=1/0/N:1;4;9;2;3;5;6;7;8;10;11;12/rA:12nC0H0H0C0H0H0H0H0C0H0H0H0/rB:;;;;;;;;;;;/rC:-.275,.0001,0;.0819,.3118,-.9885;.0821,-1.0118,.2244;2.0741,0,0;2.2422,-.3241,1.0277;2.2422,-.728,-.7945;2.2423,1.052,-.2332;.0815,.7005,.7643;-1.8242,0,0;-2.2245,-.693,-.7563;-2.2245,-.3086,.9783;-2.2246,1.0014,-.2219; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 12 12 12 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0045492091 30 forward 0 0 0 0 0 0 0 0 0 0 0 0 36.0321 AuxInfo=1/0/N:1;4;9;2;3;5;6;7;8;10;11;12/rA:12nC0H0H0C0H0H0H0H0C0H0H0H0/rB:;;;;;;;;;;;/rC:-.2831,.0001,0;.0788,.3114,-.987;.079,-1.0102,.224;2.0822,0,0;2.2433,-.3244,1.0286;2.2433,-.7287,-.7951;2.2435,1.0529,-.2334;.0784,.6994,.7631;-1.8237,0,0;-2.2245,-.6928,-.7561;-2.2244,-.3085,.978;-2.2246,1.0011,-.2219; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 12 12 12 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0045894323 1 reverse 0 0 0 0 0 0 0 0 0 0 0 0 36.0321 AuxInfo=1/0/N:1;4;9;2;3;5;6;7;8;10;11;12/rA:12nC0H0H0C0H0H0H0H0C0H0H0H0/rB:;;;;;;;;;;;/rC:.0096,.0001,0;-.0063,.3283,-1.041;-.0063,-1.0656,.2362;1.9193,0,0;2.2413,-.3156,1.0006;2.2413,-.7088,-.7735;2.2415,1.0242,-.227;-.0064,.7375,.8047;-1.9274,0,0;-2.2408,-.7101,-.7749;-2.2408,-.3162,1.0024;-2.241,1.0261,-.2274; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 12 12 12 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0045889521 2 reverse 0 0 0 0 0 0 0 0 0 0 0 0 36.0321 AuxInfo=1/0/N:1;4;9;2;3;5;6;7;8;10;11;12/rA:12nC0H0H0C0H0H0H0H0C0H0H0H0/rB:;;;;;;;;;;;/rC:.0192,.0001,0;-.0127,.3282,-1.0408;-.0127,-1.0653,.2362;1.9153,0,0;2.2415,-.3153,.9997;2.2415,-.7082,-.7728;2.2416,1.0233,-.2268;-.0127,.7373,.8046;-1.9315,0,0;-2.2406,-.7107,-.7756;-2.2406,-.3165,1.0033;-2.2407,1.027,-.2276; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 12 12 12 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0045879992 3 reverse 0 0 0 0 0 0 0 0 0 0 0 0 36.0321 AuxInfo=1/0/N:1;4;9;2;3;5;6;7;8;10;11;12/rA:12nC0H0H0C0H0H0H0H0C0H0H0H0/rB:;;;;;;;;;;;/rC:.0288,.0001,0;-.0189,.3281,-1.0402;-.0189,-1.0648,.2361;1.9113,0,0;2.2416,-.315,.9988;2.2416,-.7075,-.7721;2.2418,1.0224,-.2266;-.019,.737,.8041;-1.9357,0,0;-2.2403,-.7114,-.7763;-2.2403,-.3167,1.0042;-2.2404,1.0279,-.2278; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 12 12 12 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0045867007 4 reverse 0 0 0 0 0 0 0 0 0 0 0 0 36.0321 AuxInfo=1/0/N:1;4;9;2;3;5;6;7;8;10;11;12/rA:12nC0H0H0C0H0H0H0H0C0H0H0H0/rB:;;;;;;;;;;;/rC:.0385,.0001,0;-.0251,.3278,-1.0395;-.0251,-1.064,.2359;1.9074,0,0;2.2417,-.3147,.9978;2.2417,-.7069,-.7714;2.2418,1.0214,-.2264;-.0251,.7364,.8036;-1.9399,0,0;-2.24,-.712,-.777;-2.24,-.317,1.0051;-2.2401,1.0289,-.228; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 12 12 12 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0045850801 5 reverse 0 0 0 0 0 0 0 0 0 0 0 0 36.0321 AuxInfo=1/0/N:1;4;9;2;3;5;6;7;8;10;11;12/rA:12nC0H0H0C0H0H0H0H0C0H0H0H0/rB:;;;;;;;;;;;/rC:.0481,.0001,0;-.0311,.3275,-1.0386;-.0311,-1.0631,.2357;1.9034,0,0;2.2417,-.3145,.9969;2.2418,-.7062,-.7707;2.2419,1.0205,-.2262;-.0312,.7358,.8029;-1.9442,0,0;-2.2397,-.7127,-.7777;-2.2397,-.3173,1.006;-2.2398,1.0298,-.2282; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 12 12 12 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0045831622 6 reverse 0 0 0 0 0 0 0 0 0 0 0 0 36.0321 AuxInfo=1/0/N:1;4;9;2;3;5;6;7;8;10;11;12/rA:12nC0H0H0C0H0H0H0H0C0H0H0H0/rB:;;;;;;;;;;;/rC:.0577,.0001,0;-.037,.3272,-1.0375;-.037,-1.062,.2354;1.8995,0,0;2.2417,-.3142,.996;2.2417,-.7055,-.77;2.2418,1.0195,-.226;-.037,.735,.802;-1.9485,0,0;-2.2394,-.7133,-.7784;-2.2394,-.3176,1.0069;-2.2395,1.0307,-.2285; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 12 12 12 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0045809756 7 reverse 0 0 0 0 0 0 0 0 0 0 0 0 36.0321 AuxInfo=1/0/N:1;4;9;2;3;5;6;7;8;10;11;12/rA:12nC0H0H0C0H0H0H0H0C0H0H0H0/rB:;;;;;;;;;;;/rC:.0673,.0001,0;-.0427,.3268,-1.0362;-.0427,-1.0607,.2351;1.8956,0,0;2.2416,-.3139,.9951;2.2416,-.7049,-.7693;2.2417,1.0186,-.2258;-.0427,.7341,.801;-1.9528,0,0;-2.2391,-.7139,-.7791;-2.2391,-.3179,1.0078;-2.2392,1.0317,-.2287; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 12 12 12 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0045785535 8 reverse 0 0 0 0 0 0 0 0 0 0 0 0 36.0321 AuxInfo=1/0/N:1;4;9;2;3;5;6;7;8;10;11;12/rA:12nC0H0H0C0H0H0H0H0C0H0H0H0/rB:;;;;;;;;;;;/rC:.077,.0001,0;-.0482,.3263,-1.0348;-.0482,-1.0592,.2348;1.8918,0,0;2.2414,-.3136,.9941;2.2414,-.7042,-.7685;2.2415,1.0176,-.2255;-.0482,.7331,.7999;-1.9573,0,0;-2.2388,-.7146,-.7798;-2.2388,-.3182,1.0087;-2.2389,1.0326,-.2289; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 12 12 12 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0045759338 9 reverse 0 0 0 0 0 0 0 0 0 0 0 0 36.0321 AuxInfo=1/0/N:1;4;9;2;3;5;6;7;8;10;11;12/rA:12nC0H0H0C0H0H0H0H0C0H0H0H0/rB:;;;;;;;;;;;/rC:.0866,.0001,0;-.0534,.3258,-1.0332;-.0535,-1.0576,.2345;1.8879,0,0;2.2411,-.3133,.9932;2.2412,-.7036,-.7678;2.2412,1.0167,-.2253;-.0535,.732,.7987;-1.9617,0,0;-2.2386,-.7152,-.7805;-2.2386,-.3184,1.0097;-2.2387,1.0335,-.2291; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 12 12 12 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0045731581 10 reverse 0 0 0 0 0 0 0 0 0 0 0 0 36.0321 AuxInfo=1/0/N:1;4;9;2;3;5;6;7;8;10;11;12/rA:12nC0H0H0C0H0H0H0H0C0H0H0H0/rB:;;;;;;;;;;;/rC:.0963,.0001,0;-.0584,.3253,-1.0315;-.0585,-1.0558,.2341;1.884,0,0;2.2408,-.313,.9923;2.2408,-.7029,-.7671;2.2409,1.0158,-.2251;-.0585,.7307,.7973;-1.9662,0,0;-2.2383,-.7159,-.7812;-2.2383,-.3187,1.0106;-2.2384,1.0344,-.2293; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 12 12 12 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0045702711 11 reverse 0 0 0 0 0 0 0 0 0 0 0 0 36.0321 AuxInfo=1/0/N:1;4;9;2;3;5;6;7;8;10;11;12/rA:12nC0H0H0C0H0H0H0H0C0H0H0H0/rB:;;;;;;;;;;;/rC:.1059,.0001,0;-.0631,.3247,-1.0296;-.0632,-1.0539,.2336;1.8802,0,0;2.2403,-.3127,.9914;2.2404,-.7023,-.7664;2.2405,1.0148,-.2249;-.0632,.7294,.7959;-1.9708,0,0;-2.2381,-.7165,-.7819;-2.2381,-.319,1.0115;-2.2382,1.0354,-.2295; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 12 12 12 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0045673181 12 reverse 0 0 0 0 0 0 0 0 0 0 0 0 36.0321 AuxInfo=1/0/N:1;4;9;2;3;5;6;7;8;10;11;12/rA:12nC0H0H0C0H0H0H0H0C0H0H0H0/rB:;;;;;;;;;;;/rC:.1156,.0001,0;-.0675,.3241,-1.0276;-.0676,-1.0518,.2332;1.8764,0,0;2.2398,-.3124,.9905;2.2399,-.7016,-.7657;2.2399,1.0139,-.2247;-.0676,.728,.7943;-1.9754,0,0;-2.238,-.7172,-.7826;-2.238,-.3193,1.0124;-2.2381,1.0363,-.2297; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 12 12 12 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0045643447 13 reverse 0 0 0 0 0 0 0 0 0 0 0 0 36.0321 AuxInfo=1/0/N:1;4;9;2;3;5;6;7;8;10;11;12/rA:12nC0H0H0C0H0H0H0H0C0H0H0H0/rB:;;;;;;;;;;;/rC:.1253,.0001,0;-.0716,.3234,-1.0255;-.0717,-1.0497,.2327;1.8726,0,0;2.2392,-.3121,.9896;2.2393,-.701,-.765;2.2393,1.013,-.2245;-.0717,.7265,.7927;-1.9801,0,0;-2.2378,-.7178,-.7833;-2.2378,-.3196,1.0133;-2.2379,1.0372,-.2299; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 12 12 12 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0045613972 14 reverse 0 0 0 0 0 0 0 0 0 0 0 0 36.0321 AuxInfo=1/0/N:1;4;9;2;3;5;6;7;8;10;11;12/rA:12nC0H0H0C0H0H0H0H0C0H0H0H0/rB:;;;;;;;;;;;/rC:.1349,.0001,0;-.0754,.3227,-1.0233;-.0754,-1.0474,.2322;1.8688,0,0;2.2386,-.3118,.9887;2.2386,-.7004,-.7643;2.2387,1.012,-.2243;-.0754,.7249,.791;-1.9849,0,0;-2.2377,-.7184,-.784;-2.2377,-.3199,1.0142;-2.2378,1.0381,-.2301; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 12 12 12 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0045585223 15 reverse 0 0 0 0 0 0 0 0 0 0 0 0 36.0321 AuxInfo=1/0/N:1;4;9;2;3;5;6;7;8;10;11;12/rA:12nC0H0H0C0H0H0H0H0C0H0H0H0/rB:;;;;;;;;;;;/rC:.1446,.0001,0;-.0788,.322,-1.021;-.0788,-1.045,.2317;1.865,0,0;2.2378,-.3116,.9878;2.2378,-.6997,-.7636;2.2379,1.0111,-.2241;-.0788,.7233,.7892;-1.9898,0,0;-2.2376,-.7191,-.7847;-2.2376,-.3201,1.0151;-2.2377,1.0391,-.2303; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 12 12 12 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0045557667 16 reverse 0 0 0 0 0 0 0 0 0 0 0 0 36.0321 AuxInfo=1/0/N:1;4;9;2;3;5;6;7;8;10;11;12/rA:12nC0H0H0C0H0H0H0H0C0H0H0H0/rB:;;;;;;;;;;;/rC:.1542,.0001,0;-.0818,.3212,-1.0186;-.0818,-1.0426,.2311;1.8613,0,0;2.237,-.3113,.9869;2.237,-.6991,-.7629;2.2371,1.0102,-.2239;-.0818,.7216,.7874;-1.9947,0,0;-2.2376,-.7197,-.7854;-2.2376,-.3204,1.016;-2.2377,1.04,-.2305; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 12 12 12 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0045531750 17 reverse 0 0 0 0 0 0 0 0 0 0 0 0 36.0321 AuxInfo=1/0/N:1;4;9;2;3;5;6;7;8;10;11;12/rA:12nC0H0H0C0H0H0H0H0C0H0H0H0/rB:;;;;;;;;;;;/rC:.1639,.0001,0;-.0844,.3204,-1.0162;-.0845,-1.0401,.2306;1.8576,0,0;2.236,-.311,.986;2.2361,-.6985,-.7623;2.2362,1.0094,-.2237;-.0844,.7199,.7855;-1.9998,0,0;-2.2376,-.7204,-.7861;-2.2376,-.3207,1.0169;-2.2377,1.0409,-.2307; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 12 12 12 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0045507892 18 reverse 0 0 0 0 0 0 0 0 0 0 0 0 36.0321 AuxInfo=1/0/N:1;4;9;2;3;5;6;7;8;10;11;12/rA:12nC0H0H0C0H0H0H0H0C0H0H0H0/rB:;;;;;;;;;;;/rC:.1735,.0001,0;-.0867,.3197,-1.0137;-.0867,-1.0376,.23;1.8539,0,0;2.2351,-.3108,.9852;2.2351,-.6979,-.7616;2.2352,1.0085,-.2235;-.0866,.7182,.7836;-2.0049,0,0;-2.2376,-.721,-.7868;-2.2376,-.321,1.0178;-2.2377,1.0418,-.2309; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 12 12 12 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0045486494 19 reverse 0 0 0 0 0 0 0 0 0 0 0 0 36.0321 AuxInfo=1/0/N:1;4;9;2;3;5;6;7;8;10;11;12/rA:12nC0H0H0C0H0H0H0H0C0H0H0H0/rB:;;;;;;;;;;;/rC:.1831,.0001,0;-.0885,.3189,-1.0112;-.0885,-1.035,.2295;1.8503,0,0;2.234,-.3105,.9844;2.2341,-.6973,-.761;2.2341,1.0077,-.2233;-.0884,.7164,.7817;-2.0102,0,0;-2.2377,-.7216,-.7875;-2.2377,-.3213,1.0187;-2.2378,1.0428,-.2311; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 12 12 12 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0045467950 20 reverse 0 0 0 0 0 0 0 0 0 0 0 0 36.0321 AuxInfo=1/0/N:1;4;9;2;3;5;6;7;8;10;11;12/rA:12nC0H0H0C0H0H0H0H0C0H0H0H0/rB:;;;;;;;;;;;/rC:.1927,.0001,0;-.0899,.3181,-1.0087;-.0899,-1.0324,.2289;1.8468,0,0;2.2329,-.3102,.9836;2.233,-.6968,-.7604;2.233,1.0068,-.2231;-.0898,.7146,.7797;-2.0156,0,0;-2.2378,-.7223,-.7882;-2.2378,-.3215,1.0196;-2.2379,1.0437,-.2313; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 12 12 12 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0045452647 21 reverse 0 0 0 0 0 0 0 0 0 0 0 0 36.0321 AuxInfo=1/0/N:1;4;9;2;3;5;6;7;8;10;11;12/rA:12nC0H0H0C0H0H0H0H0C0H0H0H0/rB:;;;;;;;;;;;/rC:.2022,.0001,0;-.0908,.3173,-1.0062;-.0909,-1.0299,.2283;1.8434,0,0;2.2318,-.31,.9828;2.2318,-.6962,-.7598;2.2319,1.0061,-.223;-.0907,.7128,.7778;-2.0212,0,0;-2.238,-.7229,-.7889;-2.238,-.3218,1.0205;-2.2381,1.0446,-.2315; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 12 12 12 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0045440954 22 reverse 0 0 0 0 0 0 0 0 0 0 0 0 36.0321 AuxInfo=1/0/N:1;4;9;2;3;5;6;7;8;10;11;12/rA:12nC0H0H0C0H0H0H0H0C0H0H0H0/rB:;;;;;;;;;;;/rC:.2117,.0001,0;-.0914,.3165,-1.0037;-.0914,-1.0273,.2278;1.8401,0,0;2.2307,-.3098,.9821;2.2307,-.6957,-.7592;2.2308,1.0053,-.2228;-.0912,.7111,.7759;-2.0269,0,0;-2.2382,-.7235,-.7896;-2.2383,-.3221,1.0214;-2.2384,1.0455,-.2317; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 12 12 12 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0045433234 23 reverse 0 0 0 0 0 0 0 0 0 0 0 0 36.0321 AuxInfo=1/0/N:1;4;9;2;3;5;6;7;8;10;11;12/rA:12nC0H0H0C0H0H0H0H0C0H0H0H0/rB:;;;;;;;;;;;/rC:.2211,.0001,0;-.0914,.3157,-1.0012;-.0915,-1.0248,.2272;1.837,0,0;2.2295,-.3095,.9814;2.2295,-.6952,-.7587;2.2296,1.0046,-.2226;-.0912,.7094,.774;-2.0328,0,0;-2.2385,-.7242,-.7903;-2.2386,-.3224,1.0223;-2.2387,1.0464,-.2319; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 12 12 12 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0045429817 24 reverse 0 0 0 0 0 0 0 0 0 0 0 0 36.0321 AuxInfo=1/0/N:1;4;9;2;3;5;6;7;8;10;11;12/rA:12nC0H0H0C0H0H0H0H0C0H0H0H0/rB:;;;;;;;;;;;/rC:.2304,.0001,0;-.091,.315,-.9989;-.0911,-1.0224,.2267;1.8341,0,0;2.2284,-.3093,.9807;2.2284,-.6947,-.7582;2.2285,1.0039,-.2225;-.0908,.7077,.7722;-2.039,0,0;-2.2389,-.7248,-.791;-2.2389,-.3227,1.0232;-2.239,1.0473,-.2322; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 12 12 12 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0045430810 25 reverse 0 0 0 0 0 0 0 0 0 0 0 0 36.0321 AuxInfo=1/0/N:1;4;9;2;3;5;6;7;8;10;11;12/rA:12nC0H0H0C0H0H0H0H0C0H0H0H0/rB:;;;;;;;;;;;/rC:.2397,.0001,0;-.0901,.3143,-.9966;-.0902,-1.02,.2262;1.8314,0,0;2.2273,-.3091,.9801;2.2273,-.6943,-.7577;2.2274,1.0033,-.2223;-.0899,.7061,.7704;-2.0454,0,0;-2.2393,-.7255,-.7917;-2.2393,-.323,1.0241;-2.2395,1.0483,-.2324; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 12 12 12 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0045435995 26 reverse 0 0 0 0 0 0 0 0 0 0 0 0 36.0321 AuxInfo=1/0/N:1;4;9;2;3;5;6;7;8;10;11;12/rA:12nC0H0H0C0H0H0H0H0C0H0H0H0/rB:;;;;;;;;;;;/rC:.2488,.0001,0;-.0887,.3136,-.9944;-.0888,-1.0178,.2257;1.829,0,0;2.2263,-.309,.9796;2.2264,-.6939,-.7573;2.2264,1.0027,-.2222;-.0884,.7045,.7687;-2.0521,0,0;-2.2398,-.7261,-.7924;-2.2399,-.3232,1.025;-2.24,1.0492,-.2326; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 12 12 12 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0045445047 27 reverse 0 0 0 0 0 0 0 0 0 0 0 0 36.0321 AuxInfo=1/0/N:1;4;9;2;3;5;6;7;8;10;11;12/rA:12nC0H0H0C0H0H0H0H0C0H0H0H0/rB:;;;;;;;;;;;/rC:.2578,.0001,0;-.0869,.313,-.9923;-.087,-1.0156,.2252;1.8269,0,0;2.2255,-.3088,.9791;2.2255,-.6936,-.7569;2.2256,1.0022,-.2221;-.0865,.7031,.7671;-2.0591,0,0;-2.2405,-.7268,-.7931;-2.2405,-.3235,1.0259;-2.2406,1.0501,-.2328; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 12 12 12 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0045457741 28 reverse 0 0 0 0 0 0 0 0 0 0 0 0 36.0321 AuxInfo=1/0/N:1;4;9;2;3;5;6;7;8;10;11;12/rA:12nC0H0H0C0H0H0H0H0C0H0H0H0/rB:;;;;;;;;;;;/rC:.2665,.0001,0;-.0846,.3124,-.9903;-.0848,-1.0137,.2248;1.8253,0,0;2.2248,-.3087,.9786;2.2249,-.6933,-.7566;2.225,1.0018,-.222;-.0842,.7017,.7656;-2.0664,0,0;-2.2413,-.7274,-.7938;-2.2413,-.3238,1.0268;-2.2414,1.051,-.233; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 12 12 12 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0045473735 29 reverse 0 0 0 0 0 0 0 0 0 0 0 0 36.0321 AuxInfo=1/0/N:1;4;9;2;3;5;6;7;8;10;11;12/rA:12nC0H0H0C0H0H0H0H0C0H0H0H0/rB:;;;;;;;;;;;/rC:.275,.0001,0;-.0819,.3118,-.9886;-.0821,-1.0118,.2244;1.8242,0,0;2.2245,-.3086,.9783;2.2245,-.693,-.7563;2.2246,1.0014,-.2219;-.0815,.7005,.7643;-2.0741,0,0;-2.2422,-.728,-.7945;-2.2422,-.3241,1.0277;-2.2423,1.052,-.2332; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 12 12 12 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0045492090 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= 90 90 90 90 90 MxSgAt= 12 MxSgA2= 12. 30 reverse 0 0 0 0 0 0 0 0 0 0 0 0 36.0321 AuxInfo=1/0/N:1;4;9;2;3;5;6;7;8;10;11;12/rA:12nC0H0H0C0H0H0H0H0C0H0H0H0/rB:;;;;;;;;;;;/rC:.2831,.0001,0;-.0788,.3114,-.987;-.079,-1.0102,.224;1.8237,0,0;2.2244,-.3085,.978;2.2245,-.6928,-.7561;2.2246,1.0011,-.2219;-.0784,.6994,.7631;-2.0822,0,0;-2.2433,-.7287,-.7951;-2.2433,-.3244,1.0286;-2.2435,1.0529,-.2334; 1 open 1 0 1 -119.431693028973 -119.443773965989 -0.012080937016 -119.456279595088 -0.012505629099 -119.457221926554 -0.000942331466 -119.457379762875 -0.000157836321 -119.457389368566 -0.000009605691 -119.457390042699 -0.000000674134 -119.457415340030 -0.000025297331 -119.457415403331 -0.000000063300 -119.457415407970 -0.000000004640 -119.457415408860 -0.000000000889 -119.457415409129 -0.000000000269 -119.457415409148 -0.000000000019 -119.457415409148 -0.000000000000 -119.457415409 14 0.7737 1.178037748381e+02 -4.323830135761e+02 1.163501835295e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 2147483648 LenX= 2118150934 LenY= 2118142393 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. 0.7737 Using compressed storage, NAtomX= 12. Will process 13 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: UHF open shell wavefunction. IDoAtm=111111111111 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. 3556 words used for storage of precomputed grid. Keep R1 and R2 ints in memory in canonical form, NReq=36604126. 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= 3828 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 39 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 33 vectors produced by pass 0 Test12= 5.09D-15 2.56D-09 XBig12= 2.46D-01 2.97D-01. AX will form 33 AO Fock derivatives at one time. 33 vectors produced by pass 1 Test12= 5.09D-15 2.56D-09 XBig12= 1.03D-02 3.30D-02. 33 vectors produced by pass 2 Test12= 5.09D-15 2.56D-09 XBig12= 4.49D-04 6.14D-03. 33 vectors produced by pass 3 Test12= 5.09D-15 2.56D-09 XBig12= 1.43D-05 1.35D-03. 33 vectors produced by pass 4 Test12= 5.09D-15 2.56D-09 XBig12= 1.88D-07 1.63D-04. 33 vectors produced by pass 5 Test12= 5.09D-15 2.56D-09 XBig12= 1.27D-09 9.60D-06. 30 vectors produced by pass 6 Test12= 5.09D-15 2.56D-09 XBig12= 7.64D-12 5.70D-07. 11 vectors produced by pass 7 Test12= 5.09D-15 2.56D-09 XBig12= 4.69D-14 5.73D-08. 1 vectors produced by pass 8 Test12= 5.09D-15 2.56D-09 XBig12= 3.53D-16 3.54D-09. InvSVY: IOpt=1 It= 1 EMax= 2.22D-15 Solved reduced A of dimension 240 with 33 vectors. End of Minotr F.D. properties file 721 does not exist. 0.000 0.000 0.000 0.000 0.000 0.000 65.512 0.000 35.875 -0.000 0.000 35.874 1 2 3 4 5 6 7 8 9 10 11 12 C H H C H H H H C H H H 13 1 1 13 1 1 1 1 13 1 1 1 0.05903 0.02158 0.02159 0.37824 -0.00570 -0.00570 -0.00570 0.02158 0.37824 -0.00570 -0.00570 -0.00570 66.35766 96.44846 96.48268 425.21031 -25.47808 -25.47086 -25.47157 96.44785 425.21649 -25.47060 -25.47753 -25.47163 23.67806 34.41521 34.42742 151.72561 -9.09121 -9.08863 -9.08889 34.41499 151.72782 -9.08854 -9.09102 -9.08891 22.13453 32.17174 32.18316 141.83489 -8.49857 -8.49616 -8.49640 32.17154 141.83695 -8.49608 -8.49839 -8.49642 1 2 3 4 5 6 7 8 9 10 11 12 -0.145902 0.011066 0.011068 0.589092 0.002687 0.002686 0.002694 0.011066 0.589091 0.002687 0.002687 0.002693 0.072950 -0.005121 -0.005989 -0.294543 -0.031369 -0.004539 0.031877 -0.005488 -0.294543 -0.004540 -0.031369 0.031877 0.072952 -0.005946 -0.005079 -0.294549 0.028683 0.001853 -0.034571 -0.005579 -0.294548 0.001853 0.028682 -0.034571 1 2 3 4 5 6 7 8 9 10 11 12 -0.000000 0.000000 -0.000000 -0.000096 -0.006564 -0.014739 0.021300 0.000000 0.000091 0.014739 0.006564 -0.021299 0.000000 -0.000000 0.000000 0.000021 0.020803 -0.016080 -0.004721 0.000000 -0.000016 0.016080 -0.020803 0.004721 -0.000001 0.000287 0.000212 -0.000001 -0.021032 0.036520 -0.015488 -0.000500 -0.000001 0.036520 -0.021032 -0.015488 1.0 0.0 -0.0 -0.0 0.9334 0.3587 0.0 -0.3587 0.9334 -0.1459 0.073 0.073 -19.579 9.789 9.789 -6.986 3.493 3.493 -6.531 3.265 3.265 1 C 13 0.0 -0.2995 0.9541 0.0 0.9541 0.2995 1.0 0.0 -0.0 -0.006 -0.005 0.0111 -3.22 -2.684 5.904 -1.149 -0.958 2.107 -1.074 -0.895 1.969 2 H 1 0.0 0.9763 -0.2166 0.0 0.2166 0.9763 1.0 -0.0 0.0 -0.006 -0.005 0.0111 -3.221 -2.685 5.905 -1.149 -0.958 2.107 -1.074 -0.895 1.97 3 H 1 -0.0 0.1751 0.9846 1.0E-4 0.9846 -0.1751 1.0 -1.0E-4 0.0 -0.2945 -0.2945 0.5891 -39.526 -39.525 79.05 -14.104 -14.103 28.207 -13.184 -13.184 26.368 4 C 13 1.0E-4 0.9537 0.3008 0.8941 0.1346 -0.4271 0.4478 -0.269 0.8527 -0.038 -0.0082 0.0462 -20.276 -4.396 24.672 -7.235 -1.568 8.804 -6.763 -1.466 8.23 5 H 1 1.0E-4 0.7373 -0.6756 0.8941 0.3025 0.3302 -0.4478 0.6041 0.6592 -0.038 -0.0082 0.0462 -20.276 -4.395 24.672 -7.235 -1.568 8.804 -6.764 -1.466 8.23 6 H 1 -0.0 0.2164 0.9763 0.8941 -0.4373 0.0969 0.4479 0.8729 -0.1935 -0.038 -0.0082 0.0462 -20.277 -4.395 24.671 -7.235 -1.568 8.803 -6.764 -1.466 8.229 7 H 1 -0.0 0.6743 0.7384 -0.0 0.7384 -0.6743 1.0 0.0 0.0 -0.006 -0.005 0.0111 -3.22 -2.684 5.904 -1.149 -0.958 2.107 -1.074 -0.895 1.969 8 H 1 0.0 0.1741 0.9847 -1.0E-4 0.9847 -0.1741 1.0 1.0E-4 -0.0 -0.2945 -0.2945 0.5891 -39.526 -39.525 79.05 -14.104 -14.103 28.207 -13.184 -13.184 26.368 9 C 13 -1.0E-4 0.7373 -0.6756 0.8941 -0.3025 -0.3302 0.4478 0.6041 0.6592 -0.038 -0.0082 0.0462 -20.276 -4.395 24.672 -7.235 -1.568 8.804 -6.763 -1.466 8.23 10 H 1 -1.0E-4 0.9537 0.3008 0.8941 -0.1346 0.4271 -0.4478 -0.269 0.8527 -0.038 -0.0082 0.0462 -20.276 -4.396 24.672 -7.235 -1.568 8.804 -6.763 -1.466 8.23 11 H 1 2.01351434e-06 -1.53460704e-05 3.82952336e-06 0.00000000e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00 1 2 3 4 5 6 7 8 9 10 11 12 6 1 1 6 1 1 1 1 6 1 1 1 0.000000031 0.000001088 -0.000002419 0.000000125 -0.000000985 -0.000005683 -0.000000205 -0.000001645 0.000000967 -0.000004655 -0.000001047 0.000003450 0.000002143 0.000000094 0.000001927 0.000004688 0.000000091 -0.000003182 -0.000004293 0.000001009 -0.000002307 0.000000004 0.000001137 0.000007483 0.000003223 -0.000001397 0.000003690 -0.000004179 0.000000487 -0.000003134 -0.000001210 0.000000391 0.000001559 0.000004328 0.000000776 -0.000002351 0.000007483 0.000002806 (Enter /u/local/apps/gaussian/16_sse4/l716.exe) open 1 0 1 -119.457306096519 -119.457478297781 -0.000172201262 -119.457530789220 -0.000052491440 -119.457545664414 -0.000014875194 -119.457555837299 -0.000010172884 -119.457556149187 -0.000000311888 -119.457581094516 -0.000024945329 -119.457581149692 -0.000000055176 -119.457581153188 -0.000000003496 -119.457581153743 -0.000000000554 -119.457581153924 -0.000000000181 -119.457581153951 -0.000000000028 -119.457581153957 -0.000000000005 -119.457581153958 -0.000000000001 -119.457581153958 -0.000000000001 -119.457581154 15 0.7735 1.178037990124e+02 -4.323836453866e+02 1.163505775516e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 2147483648 LenX= 2118150934 LenY= 2118142393 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. 0.7735 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -119.457803503521 -119.457974252587 -0.000170749066 -119.458025728008 -0.000051475421 -119.458040177214 -0.000014449206 -119.458049972370 -0.000009795155 -119.458050283760 -0.000000311390 -119.458074269038 -0.000023985279 -119.458074326193 -0.000000057155 -119.458074329980 -0.000000003787 -119.458074331081 -0.000000001102 -119.458074331387 -0.000000000306 -119.458074331431 -0.000000000044 -119.458074331440 -0.000000000009 -119.458074331442 -0.000000000003 -119.458074331443 -0.000000000001 -119.458074331 15 0.7728 1.178049108011e+02 -4.323909497259e+02 1.163537756511e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 2147483648 LenX= 2118150934 LenY= 2118142393 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. 0.7728 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -119.458621399909 -119.458789304320 -0.000167904410 -119.458838986148 -0.000049681829 -119.458852736011 -0.000013749863 -119.458861926996 -0.000009190984 -119.458862234535 -0.000000307539 -119.458883865282 -0.000021630747 -119.458883933400 -0.000000068118 -119.458883937970 -0.000000004570 -119.458883939442 -0.000000001472 -119.458883939750 -0.000000000308 -119.458883939784 -0.000000000034 -119.458883939789 -0.000000000005 -119.458883939791 -0.000000000002 -119.458883939792 -0.000000000001 -119.458883940 15 0.7717 1.178075008032e+02 -4.324077537325e+02 1.163609068965e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 2147483648 LenX= 2118150934 LenY= 2118142393 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. 0.7717 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -119.459742065021 -119.459906102853 -0.000164037832 -119.459953391620 -0.000047288767 -119.459966209206 -0.000012817586 -119.459974605014 -0.000008395808 -119.459974905837 -0.000000300823 -119.459992173460 -0.000017267623 -119.459992256788 -0.000000083328 -119.459992262149 -0.000000005361 -119.459992264055 -0.000000001906 -119.459992264356 -0.000000000301 -119.459992264383 -0.000000000027 -119.459992264386 -0.000000000003 -119.459992264386 -0.000000000001 -119.459992264 14 0.7703 1.178109010921e+02 -4.324305333515e+02 1.163706146535e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 2147483648 LenX= 2118150934 LenY= 2118142393 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. 0.7703 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -119.461142331808 -119.461301611447 -0.000159279639 -119.461345993545 -0.000044382098 -119.461357690984 -0.000011697438 -119.461365166191 -0.000007475207 -119.461365455496 -0.000000289306 -119.461376455021 -0.000010999525 -119.461376541170 -0.000000086149 -119.461376546606 -0.000000005435 -119.461376548633 -0.000000002027 -119.461376548967 -0.000000000334 -119.461376549010 -0.000000000043 -119.461376549019 -0.000000000009 -119.461376549022 -0.000000000004 -119.461376549022 0.000000000000 -119.461376549 15 0.7688 1.178150074973e+02 -4.324590473062e+02 1.163827991947e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 2147483648 LenX= 2118150934 LenY= 2118142393 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. 0.7688 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -119.462794281128 -119.462947886713 -0.000153605585 -119.462988880460 -0.000040993746 -119.462999300430 -0.000010419971 -119.463005787522 -0.000006487092 -119.463006060057 -0.000000272534 -119.463010008476 -0.000003948420 -119.463010076693 -0.000000068216 -119.463010081182 -0.000000004489 -119.463010082713 -0.000000001532 -119.463010083041 -0.000000000327 -119.463010083088 -0.000000000047 -119.463010083097 -0.000000000009 -119.463010083099 -0.000000000003 -119.463010083100 -0.000000000001 -119.463010083 15 0.7671 1.178197035817e+02 -4.324930738616e+02 1.163973748231e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 2147483648 LenX= 2118150934 LenY= 2118142393 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. 0.7671 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -119.464666311195 -119.464813350766 -0.000147039571 -119.464850561296 -0.000037210530 -119.464859614397 -0.000009053101 -119.464865116233 -0.000005501836 -119.464865367601 -0.000000251368 -119.464863101444 0.000002266156 -119.464863149758 -0.000000048313 -119.464863153421 -0.000000003663 -119.464863154242 -0.000000000821 -119.464863154518 -0.000000000275 -119.464863154540 -0.000000000023 -119.464863154542 -0.000000000002 -119.464863154543 -0.000000000001 -119.464863155 14 0.7655 1.178248654889e+02 -4.325323858573e+02 1.164142532736e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 2147483648 LenX= 2118150934 LenY= 2118142393 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. 0.7655 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -119.466724967213 -119.466864798025 -0.000139830812 -119.466898050469 -0.000033252444 -119.466905763764 -0.000007713295 -119.466910347231 -0.000004583467 -119.466910574867 -0.000000227637 -119.466904155321 0.000006419546 -119.466904207268 -0.000000051947 -119.466904211628 -0.000000004360 -119.466904212370 -0.000000000742 -119.466904212618 -0.000000000248 -119.466904212648 -0.000000000030 -119.466904212652 -0.000000000004 -119.466904212653 -0.000000000001 -119.466904212653 0.000000000000 -119.466904213 15 0.7639 1.178303757243e+02 -4.325767701222e+02 1.164333575460e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 2147483648 LenX= 2118150934 LenY= 2118142393 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. 0.7639 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -119.468937396355 -119.469069816195 -0.000132419840 -119.469099250637 -0.000029434442 -119.469105755970 -0.000006505333 -119.469109531980 -0.000003776010 -119.469109734654 -0.000000202674 -119.469101559721 0.000008174933 -119.469101637424 -0.000000077703 -119.469101643617 -0.000000006193 -119.469101644858 -0.000000001241 -119.469101645373 -0.000000000515 -119.469101645455 -0.000000000081 -119.469101645467 -0.000000000012 -119.469101645470 -0.000000000003 -119.469101645471 -0.000000000001 -119.469101645 15 0.7625 1.178361478353e+02 -4.326260587379e+02 1.164546367795e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 2147483648 LenX= 2118150934 LenY= 2118142393 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. 0.7625 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -119.471273619489 -119.471398850163 -0.000125230674 -119.471424846608 -0.000025996445 -119.471430334237 -0.000005487629 -119.471433431758 -0.000003097521 -119.471425583590 0.000007848168 -119.471425710142 -0.000000126552 -119.471425731909 -0.000000021767 -119.471425742033 -0.000000010124 -119.471425744197 -0.000000002164 -119.471425744702 -0.000000000506 -119.471425744783 -0.000000000080 -119.471425744791 -0.000000000008 -119.471425744792 -0.000000000001 -119.471425744792 -0.000000000000 -119.471425745 15 0.7612 1.178421423416e+02 -4.326801075821e+02 1.164780393926e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 2147483648 LenX= 2118150934 LenY= 2118142393 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. 0.7612 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -119.473707330934 -119.473825831190 -0.000118500256 -119.473848838057 -0.000023006867 -119.473853489398 -0.000004651341 -119.473856028762 -0.000002539364 -119.473849600509 0.000006428254 -119.473849731958 -0.000000131449 -119.473849752505 -0.000000020547 -119.473849762392 -0.000000009888 -119.473849764397 -0.000000002005 -119.473849764856 -0.000000000459 -119.473849764929 -0.000000000074 -119.473849764937 -0.000000000007 -119.473849764938 -0.000000000002 -119.473849765 14 0.7600 1.178483501577e+02 -4.327387327236e+02 1.165034756913e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 2147483648 LenX= 2118150934 LenY= 2118142393 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. 0.7600 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -119.476214850045 -119.476327023531 -0.000112173486 -119.476347390410 -0.000020366879 -119.476351344933 -0.000003954523 -119.476353421621 -0.000002076689 -119.476349246337 0.000004175284 -119.476349364890 -0.000000118553 -119.476349382554 -0.000000017663 -119.476349391150 -0.000000008596 -119.476349392820 -0.000000001671 -119.476349393189 -0.000000000369 -119.476349393247 -0.000000000058 -119.476349393253 -0.000000000005 -119.476349393254 -0.000000000001 -119.476349393 14 0.7590 1.178547614667e+02 -4.328016784617e+02 1.165308105385e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 2147483648 LenX= 2118150934 LenY= 2118142393 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. 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 -119.478773450798 -119.478879503865 -0.000106053066 -119.478897474847 -0.000017970982 -119.478900840157 -0.000003365310 -119.478902530958 -0.000001690801 -119.478901192917 0.000001338041 -119.478901277156 -0.000000084240 -119.478901290352 -0.000000013196 -119.478901296542 -0.000000006190 -119.478901297764 -0.000000001222 -119.478901298021 -0.000000000257 -119.478901298054 -0.000000000033 -119.478901298056 -0.000000000002 -119.478901298 13 0.7581 1.178613521918e+02 -4.328686390427e+02 1.165598835849e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 2147483648 LenX= 2118150934 LenY= 2118142393 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. 0.7581 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -119.481361010563 -119.481461146488 -0.000100135925 -119.481476983558 -0.000015837070 -119.481479865488 -0.000002881930 -119.481481242253 -0.000001376765 -119.481482210164 -0.000000967911 -119.481482254017 -0.000000043853 -119.481482261411 -0.000000007394 -119.481482264681 -0.000000003271 -119.481482265284 -0.000000000602 -119.481482265411 -0.000000000127 -119.481482265423 -0.000000000012 -119.481482265424 -0.000000000001 -119.481482265 13 0.7574 1.178681007271e+02 -4.329393243878e+02 1.165905477018e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 2147483648 LenX= 2118150934 LenY= 2118142393 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. 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 -119.483956912214 -119.484051581254 -0.000094669039 -119.484065621734 -0.000014040481 -119.484068125933 -0.000002504198 -119.484069257844 -0.000001131912 -119.484069576183 -0.000000318339 -119.484069652875 -0.000000076692 -119.484069657889 -0.000000005014 -119.484069660483 -0.000000002594 -119.484069660718 -0.000000000235 -119.484069660757 -0.000000000039 -119.484069660763 -0.000000000006 -119.484069660764 -0.000000000001 -119.484069661 13 0.7568 1.178750051590e+02 -4.330135015944e+02 1.166226949839e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 2147483648 LenX= 2118150934 LenY= 2118142393 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. 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 -119.486542071490 -119.486631921418 -0.000089849928 -119.486644486764 -0.000012565347 -119.486646697676 -0.000002210911 -119.486647638594 -0.000000940918 -119.486642495329 0.000005143265 -119.486642694428 -0.000000199099 -119.486642707214 -0.000000012785 -119.486642708931 -0.000000001717 -119.486642709378 -0.000000000447 -119.486642709438 -0.000000000061 -119.486642709447 -0.000000000009 -119.486642709448 -0.000000000001 -119.486642709449 -0.000000000001 -119.486642709 14 0.7563 1.178820864301e+02 -4.330909583201e+02 1.166562268936e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 2147483648 LenX= 2118150934 LenY= 2118142393 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. 0.7563 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -119.489097603914 -119.489183049835 -0.000085445921 -119.489194308918 -0.000011259082 -119.489196275441 -0.000001966523 -119.489197056134 -0.000000780694 -119.489183433937 0.000013622197 -119.489183650264 -0.000000216327 -119.489183664531 -0.000000014267 -119.489183666126 -0.000000001595 -119.489183666550 -0.000000000424 -119.489183666620 -0.000000000070 -119.489183666629 -0.000000000009 -119.489183666631 -0.000000000003 -119.489183666631 0.000000000001 -119.489183667 14 0.7559 1.178893746346e+02 -4.331714152659e+02 1.166910068493e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 2147483648 LenX= 2118150934 LenY= 2118142393 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. 0.7559 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -119.491604439841 -119.491685495661 -0.000081055821 -119.491695495664 -0.000010000003 -119.491697248545 -0.000001752881 -119.491697888669 -0.000000640124 -119.491677970870 0.000019917799 -119.491678062971 -0.000000092101 -119.491678067992 -0.000000005021 -119.491678069122 -0.000000001130 -119.491678069287 -0.000000000165 -119.491678069306 -0.000000000020 -119.491678069310 -0.000000000004 -119.491678069310 0.000000000000 -119.491678069 13 0.7556 1.178968999474e+02 -4.332544394538e+02 1.167268126585e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 2147483648 LenX= 2118150934 LenY= 2118142393 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. 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 -119.494046164090 -119.494122880331 -0.000076716242 -119.494131718135 -0.000008837803 -119.494133294135 -0.000001576000 -119.494133817621 -0.000000523487 -119.494113650914 0.000020166707 -119.494113698470 -0.000000047555 -119.494113701973 -0.000000003503 -119.494113703721 -0.000000001749 -119.494113703962 -0.000000000241 -119.494113704009 -0.000000000048 -119.494113704015 -0.000000000006 -119.494113704016 -0.000000000000 -119.494113704 13 0.7553 1.179046784224e+02 -4.333393819357e+02 1.167633107211e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 2147483648 LenX= 2118150934 LenY= 2118142393 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. 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 -119.496412189558 -119.496484910351 -0.000072720793 -119.496492795911 -0.000007885560 -119.496494236996 -0.000001441085 -119.496494672431 -0.000000435434 -119.496479008230 0.000015664201 -119.496479071267 -0.000000063038 -119.496479077115 -0.000000005848 -119.496479079581 -0.000000002465 -119.496479080056 -0.000000000475 -119.496479080122 -0.000000000066 -119.496479080130 -0.000000000008 -119.496479080131 -0.000000000001 -119.496479080 13 0.7551 1.179127067205e+02 -4.334254007888e+02 1.168000781486e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 2147483648 LenX= 2118150934 LenY= 2118142393 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. 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 -119.498695839034 -119.498765016905 -0.000069177871 -119.498772169254 -0.000007152349 -119.498773510877 -0.000001341623 -119.498773881840 -0.000000370963 -119.498762810216 0.000011071624 -119.498762862139 -0.000000051924 -119.498762865983 -0.000000003844 -119.498762867564 -0.000000001582 -119.498762867840 -0.000000000275 -119.498762867881 -0.000000000041 -119.498762867885 -0.000000000005 -119.498762867887 -0.000000000002 -119.498762868 13 0.7549 1.179209807237e+02 -4.335115202946e+02 1.168366361446e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 2147483648 LenX= 2118150934 LenY= 2118142393 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. 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 -119.500889451066 -119.500955443483 -0.000065992417 -119.500962006622 -0.000006563139 -119.500963273733 -0.000001267111 -119.500963595108 -0.000000321376 -119.500954319895 0.000009275213 -119.500954372388 -0.000000052493 -119.500954374901 -0.000000002513 -119.500954375799 -0.000000000898 -119.500954375903 -0.000000000104 -119.500954375917 -0.000000000014 -119.500954375920 -0.000000000003 -119.500954375920 0.000000000000 -119.500954376 13 0.7548 1.179295154172e+02 -4.335966289114e+02 1.168724461634e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 2147483648 LenX= 2118150934 LenY= 2118142393 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. 0.7548 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -119.502983111184 -119.503046075059 -0.000062963876 -119.503052120740 -0.000006045680 -119.503053326478 -0.000001205738 -119.503053606525 -0.000000280047 -119.503044412996 0.000009193529 -119.503044494979 -0.000000081983 -119.503044499842 -0.000000004863 -119.503044500833 -0.000000000990 -119.503044501020 -0.000000000188 -119.503044501037 -0.000000000017 -119.503044501039 -0.000000000002 -119.503044501041 -0.000000000002 -119.503044501 13 0.7547 1.179383354039e+02 -4.336793950105e+02 1.169068684823e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 2147483648 LenX= 2118150934 LenY= 2118142393 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. 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 -119.504966755083 -119.505026605203 -0.000059850121 -119.505032146232 -0.000005541028 -119.505033289261 -0.000001143030 -119.505033531816 -0.000000242555 -119.505025904810 0.000007627006 -119.505026106959 -0.000000202148 -119.505026122658 -0.000000015700 -119.505026124887 -0.000000002229 -119.505026125509 -0.000000000621 -119.505026125559 -0.000000000050 -119.505026125568 -0.000000000009 -119.505026125569 -0.000000000001 -119.505026126 13 0.7546 1.179474054217e+02 -4.337580922119e+02 1.169390775415e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 2147483648 LenX= 2118150934 LenY= 2118142393 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. 0.7546 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -119.506832626089 -119.506889123951 -0.000056497862 -119.506894159760 -0.000005035809 -119.506895232246 -0.000001072486 -119.506895441654 -0.000000209408 -119.506892438934 0.000003002721 -119.506892796281 -0.000000357347 -119.506892823078 -0.000000026797 -119.506892826785 -0.000000003706 -119.506892827858 -0.000000001074 -119.506892827950 -0.000000000092 -119.506892827963 -0.000000000012 -119.506892827965 -0.000000000002 -119.506892827964 0.000000000001 -119.506892828 14 0.7545 1.179565795623e+02 -4.338306080501e+02 1.169680742638e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 2147483648 LenX= 2118150934 LenY= 2118142393 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. 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 -119.508578293923 -119.508631060207 -0.000052766284 -119.508635648015 -0.000004587808 -119.508636655242 -0.000001007227 -119.508636842516 -0.000000187275 -119.508638882865 -0.000002040349 -119.508639114644 -0.000000231779 -119.508639131325 -0.000000016681 -119.508639133804 -0.000000002479 -119.508639134510 -0.000000000707 -119.508639134577 -0.000000000067 -119.508639134582 -0.000000000005 -119.508639134584 -0.000000000001 -119.508639135 13 0.7545 1.179657037302e+02 -4.338945863682e+02 1.169927613326e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 2147483648 LenX= 2118150934 LenY= 2118142393 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. 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 -119.510207764745 -119.510256789730 -0.000049024985 -119.510261088495 -0.000004298765 -119.510262059483 -0.000000970987 -119.510262243711 -0.000000184228 -119.510263609682 -0.000001365971 -119.510263675347 -0.000000065665 -119.510263678277 -0.000000002930 -119.510263678614 -0.000000000337 -119.510263678700 -0.000000000086 -119.510263678710 -0.000000000009 -119.510263678711 -0.000000000001 -119.510263679 12 0.7544 1.179746819042e+02 -4.339471207031e+02 1.170117894897e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 2147483648 LenX= 2118150934 LenY= 2118142393 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. 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 -119.511726403140 -119.511772225504 -0.000045822364 -119.511776358632 -0.000004133127 -119.511777306066 -0.000000947434 -119.511777491724 -0.000000185658 -119.511769407834 0.000008083890 -119.511769678694 -0.000000270861 -119.511769692126 -0.000000013432 -119.511769693205 -0.000000001079 -119.511769693414 -0.000000000209 -119.511769693441 -0.000000000027 -119.511769693444 -0.000000000003 -119.511769693445 -0.000000000001 -119.511769693 13 0.7544 1.179833673224e+02 -4.339845863409e+02 1.170234796545e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 2147483648 LenX= 2118150934 LenY= 2118142393 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. 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 -119.513133668085 -119.513175714650 -0.000042046565 -119.513179509908 -0.000003795258 -119.513180384833 -0.000000874925 -119.513180554137 -0.000000169304 -119.513162193199 0.000018360938 -119.513162431784 -0.000000238584 -119.513162442294 -0.000000010511 -119.513162443086 -0.000000000792 -119.513162443192 -0.000000000106 -119.513162443211 -0.000000000019 -119.513162443213 -0.000000000002 -119.513162443214 -0.000000000000 -119.513162443 13 0.7544 1.179914805078e+02 -4.340030477476e+02 1.170260276185e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 2147483648 LenX= 2118150934 LenY= 2118142393 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. 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 -119.514426227224 -119.514463626613 -0.000037399389 -119.514466951134 -0.000003324521 -119.514467717470 -0.000000766336 -119.514467866072 -0.000000148602 -119.514447609655 0.000020256417 -119.514447695436 -0.000000085780 -119.514447699408 -0.000000003973 -119.514447699804 -0.000000000395 -119.514447699909 -0.000000000105 -119.514447699918 -0.000000000009 -119.514447699919 -0.000000000001 -119.514447700 12 0.7544 1.179987113507e+02 -4.339988293495e+02 1.170177709404e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 2147483648 LenX= 2118150934 LenY= 2118142393 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. 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 -119.350682560600 -119.431869463760 -0.081186903160 -119.452592231896 -0.020722768136 -119.456119439192 -0.003527207296 -119.457354901925 -0.001235462734 -119.457529072651 -0.000174170725 -119.457548979530 -0.000019906879 -119.457554844925 -0.000005865395 -119.457555985580 -0.000001140655 -119.457581072486 -0.000025086906 -119.457581151123 -0.000000078637 -119.457581165247 -0.000000014123 -119.457581172734 -0.000000007488 -119.457581176048 -0.000000003314 -119.457581176552 -0.000000000503 -119.457581176647 -0.000000000096 -119.457581176661 -0.000000000014 -119.457581176662 -0.000000000001 -119.457581177 18 0.7735 1.178037992086e+02 -4.323836450304e+02 1.163505767996e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 2147483648 LenX= 2118150934 LenY= 2118142393 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. 0.7735 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -119.457803535608 -119.457974294192 -0.000170758584 -119.458025773412 -0.000051479220 -119.458040223515 -0.000014450103 -119.458050017136 -0.000009793621 -119.458050328564 -0.000000311428 -119.458074314241 -0.000023985677 -119.458074371396 -0.000000057155 -119.458074375182 -0.000000003786 -119.458074376282 -0.000000001100 -119.458074376590 -0.000000000307 -119.458074376633 -0.000000000044 -119.458074376642 -0.000000000009 -119.458074376644 -0.000000000002 -119.458074376645 -0.000000000001 -119.458074377 15 0.7728 1.178049104947e+02 -4.323909345986e+02 1.163537683563e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 2147483648 LenX= 2118150934 LenY= 2118142393 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. 0.7728 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -119.458621464661 -119.458789370381 -0.000167905719 -119.458839052516 -0.000049682135 -119.458852802432 -0.000013749916 -119.458861993446 -0.000009191015 -119.458862300988 -0.000000307541 -119.458883932216 -0.000021631228 -119.458884000338 -0.000000068122 -119.458884004908 -0.000000004570 -119.458884006380 -0.000000001472 -119.458884006687 -0.000000000308 -119.458884006721 -0.000000000034 -119.458884006727 -0.000000000006 -119.458884006729 -0.000000000002 -119.458884006730 -0.000000000001 -119.458884007 15 0.7717 1.178075006715e+02 -4.324077400292e+02 1.163609002097e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 2147483648 LenX= 2118150934 LenY= 2118142393 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. 0.7717 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -119.459742151450 -119.459906189805 -0.000164038354 -119.459953478646 -0.000047288842 -119.459966296228 -0.000012817582 -119.459974692001 -0.000008395773 -119.459974992825 -0.000000300824 -119.459992260837 -0.000017268012 -119.459992344167 -0.000000083330 -119.459992349528 -0.000000005362 -119.459992351434 -0.000000001906 -119.459992351736 -0.000000000302 -119.459992351762 -0.000000000026 -119.459992351766 -0.000000000004 -119.459992351766 0.000000000000 -119.459992352 14 0.7703 1.178109009960e+02 -4.324305202219e+02 1.163706082307e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 2147483648 LenX= 2118150934 LenY= 2118142393 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. 0.7703 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -119.461142437684 -119.461301717504 -0.000159279819 -119.461346099547 -0.000044382043 -119.461357796946 -0.000011697399 -119.461365272107 -0.000007475161 -119.461365561412 -0.000000289305 -119.461376561233 -0.000010999820 -119.461376647383 -0.000000086150 -119.461376652818 -0.000000005435 -119.461376654846 -0.000000002028 -119.461376655178 -0.000000000332 -119.461376655221 -0.000000000043 -119.461376655231 -0.000000000010 -119.461376655233 -0.000000000002 -119.461376655234 -0.000000000001 -119.461376655 15 0.7688 1.178150074494e+02 -4.324590348082e+02 1.163827930556e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 2147483648 LenX= 2118150934 LenY= 2118142393 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. 0.7688 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -119.462794404305 -119.462948009838 -0.000153605533 -119.462989003448 -0.000040993610 -119.462999423354 -0.000010419906 -119.463005910391 -0.000006487038 -119.463006182925 -0.000000272534 -119.463010131644 -0.000003948719 -119.463010199860 -0.000000068216 -119.463010204349 -0.000000004489 -119.463010205879 -0.000000001531 -119.463010206207 -0.000000000328 -119.463010206255 -0.000000000048 -119.463010206264 -0.000000000009 -119.463010206266 -0.000000000002 -119.463010206266 -0.000000000001 -119.463010206 15 0.7671 1.178197035705e+02 -4.324930619381e+02 1.163973689431e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 2147483648 LenX= 2118150934 LenY= 2118142393 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. 0.7671 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -119.464666449352 -119.464813488712 -0.000147039359 -119.464850699048 -0.000037210336 -119.464859752071 -0.000009053023 -119.464865253851 -0.000005501780 -119.464865505218 -0.000000251367 -119.464863239475 0.000002265743 -119.464863287788 -0.000000048313 -119.464863291450 -0.000000003662 -119.464863292273 -0.000000000823 -119.464863292548 -0.000000000275 -119.464863292570 -0.000000000022 -119.464863292573 -0.000000000003 -119.464863292574 -0.000000000001 -119.464863293 14 0.7655 1.178248655045e+02 -4.325323744708e+02 1.164142476368e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 2147483648 LenX= 2118150934 LenY= 2118142393 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. 0.7655 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -119.466725117994 -119.466864948495 -0.000139830501 -119.466898200721 -0.000033252225 -119.466905913936 -0.000007713216 -119.466910497349 -0.000004583413 -119.466910724986 -0.000000227636 -119.466904306017 0.000006418969 -119.466904357966 -0.000000051949 -119.466904362326 -0.000000004360 -119.466904363068 -0.000000000741 -119.466904363317 -0.000000000249 -119.466904363346 -0.000000000029 -119.466904363350 -0.000000000004 -119.466904363351 -0.000000000001 -119.466904363351 0.000000000000 -119.466904363 15 0.7639 1.178303757582e+02 -4.325767592462e+02 1.164333521425e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 2147483648 LenX= 2118150934 LenY= 2118142393 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. 0.7639 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -119.468937557553 -119.469069977038 -0.000132419485 -119.469099411264 -0.000029434226 -119.469105916527 -0.000006505263 -119.469109692491 -0.000003775965 -119.469109895164 -0.000000202672 -119.469101720949 0.000008174215 -119.469101798654 -0.000000077706 -119.469101804847 -0.000000006192 -119.469101806088 -0.000000001241 -119.469101806602 -0.000000000515 -119.469101806685 -0.000000000082 -119.469101806697 -0.000000000013 -119.469101806700 -0.000000000003 -119.469101806701 -0.000000000001 -119.469101807 15 0.7625 1.178361478832e+02 -4.326260483543e+02 1.164546316021e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 2147483648 LenX= 2118150934 LenY= 2118142393 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. 0.7625 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -119.471273789166 -119.471399019482 -0.000125230316 -119.471425015734 -0.000025996253 -119.471430503304 -0.000005487570 -119.471433600786 -0.000003097481 -119.471425753405 0.000007847380 -119.471425879960 -0.000000126554 -119.471425901726 -0.000000021766 -119.471425911850 -0.000000010124 -119.471425914016 -0.000000002166 -119.471425914520 -0.000000000504 -119.471425914600 -0.000000000080 -119.471425914610 -0.000000000010 -119.471425914610 -0.000000000000 -119.471425914610 0.000000000000 -119.471425915 15 0.7612 1.178421424019e+02 -4.326800976749e+02 1.164780344348e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 2147483648 LenX= 2118150934 LenY= 2118142393 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. 0.7612 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -119.473707507406 -119.473826007313 -0.000118499908 -119.473849014012 -0.000023006698 -119.473853665302 -0.000004651290 -119.473856204635 -0.000002539333 -119.473849777184 0.000006427450 -119.473849908631 -0.000000131447 -119.473849929178 -0.000000020547 -119.473849939066 -0.000000009888 -119.473849941071 -0.000000002005 -119.473849941529 -0.000000000458 -119.473849941603 -0.000000000075 -119.473849941610 -0.000000000006 -119.473849941611 -0.000000000001 -119.473849942 14 0.7600 1.178483502303e+02 -4.327387232748e+02 1.165034709439e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 2147483648 LenX= 2118150934 LenY= 2118142393 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. 0.7600 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -119.476215031729 -119.476327204870 -0.000112173141 -119.476347571593 -0.000020366723 -119.476351526072 -0.000003954479 -119.476353602733 -0.000002076661 -119.476349428247 0.000004174486 -119.476349546798 -0.000000118550 -119.476349564461 -0.000000017663 -119.476349573058 -0.000000008597 -119.476349574728 -0.000000001670 -119.476349575097 -0.000000000369 -119.476349575154 -0.000000000058 -119.476349575159 -0.000000000005 -119.476349575160 -0.000000000001 -119.476349575 14 0.7590 1.178547615499e+02 -4.328016694491e+02 1.165308059895e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 2147483648 LenX= 2118150934 LenY= 2118142393 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. 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 -119.478773636119 -119.478879688834 -0.000106052715 -119.478897659671 -0.000017970837 -119.478901024944 -0.000003365273 -119.478902715721 -0.000001690777 -119.478901378434 0.000001337287 -119.478901462671 -0.000000084237 -119.478901475865 -0.000000013195 -119.478901482057 -0.000000006192 -119.478901483276 -0.000000001219 -119.478901483533 -0.000000000256 -119.478901483566 -0.000000000033 -119.478901483570 -0.000000000004 -119.478901484 13 0.7581 1.178613522834e+02 -4.328686304452e+02 1.165598792236e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 2147483648 LenX= 2118150934 LenY= 2118142393 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. 0.7581 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -119.481361197999 -119.481461333580 -0.000100135581 -119.481477170523 -0.000015836943 -119.481480052423 -0.000002881900 -119.481481429169 -0.000001376746 -119.481482397638 -0.000000968469 -119.481482441488 -0.000000043850 -119.481482448882 -0.000000007394 -119.481482452151 -0.000000003270 -119.481482452754 -0.000000000603 -119.481482452882 -0.000000000128 -119.481482452893 -0.000000000011 -119.481482452895 -0.000000000002 -119.481482453 13 0.7574 1.178681008255e+02 -4.329393161912e+02 1.165905435217e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 2147483648 LenX= 2118150934 LenY= 2118142393 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. 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 -119.483957100365 -119.484051769097 -0.000094668732 -119.484065809475 -0.000014040378 -119.484068313649 -0.000002504174 -119.484069445546 -0.000001131897 -119.484069764033 -0.000000318487 -119.484069840732 -0.000000076699 -119.484069845748 -0.000000005016 -119.484069848341 -0.000000002594 -119.484069848578 -0.000000000236 -119.484069848615 -0.000000000038 -119.484069848621 -0.000000000006 -119.484069848623 -0.000000000002 -119.484069849 13 0.7568 1.178750052652e+02 -4.330134937913e+02 1.166226909821e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 2147483648 LenX= 2118150934 LenY= 2118142393 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. 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 -119.486542259019 -119.486632108680 -0.000089849661 -119.486644673939 -0.000012565259 -119.486646884832 -0.000002210892 -119.486647825739 -0.000000940908 -119.486642682187 0.000005143552 -119.486642881296 -0.000000199109 -119.486642894082 -0.000000012786 -119.486642895800 -0.000000001718 -119.486642896246 -0.000000000446 -119.486642896307 -0.000000000060 -119.486642896314 -0.000000000007 -119.486642896316 -0.000000000002 -119.486642896316 0.000000000000 -119.486642896 14 0.7563 1.178820865465e+02 -4.330909509044e+02 1.166562230675e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 2147483648 LenX= 2118150934 LenY= 2118142393 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. 0.7563 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -119.489097789443 -119.489183235104 -0.000085445662 -119.489194494104 -0.000011258999 -119.489196460609 -0.000001966505 -119.489197241292 -0.000000780684 -119.489183618716 0.000013622576 -119.489183835036 -0.000000216320 -119.489183849304 -0.000000014267 -119.489183850898 -0.000000001594 -119.489183851322 -0.000000000424 -119.489183851391 -0.000000000069 -119.489183851401 -0.000000000010 -119.489183851402 -0.000000000002 -119.489183851402 0.000000000000 -119.489183851 14 0.7559 1.178893747643e+02 -4.331714082248e+02 1.166910031925e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 2147483648 LenX= 2118150934 LenY= 2118142393 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. 0.7559 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -119.491604622060 -119.491685677612 -0.000081055552 -119.491695677533 -0.000009999921 -119.491697430399 -0.000001752866 -119.491698070514 -0.000000640115 -119.491678152688 0.000019917825 -119.491678244781 -0.000000092093 -119.491678249800 -0.000000005019 -119.491678250931 -0.000000001131 -119.491678251095 -0.000000000165 -119.491678251115 -0.000000000020 -119.491678251119 -0.000000000004 -119.491678251119 -0.000000000000 -119.491678251 13 0.7556 1.178969000927e+02 -4.332544327607e+02 1.167268091569e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 2147483648 LenX= 2118150934 LenY= 2118142393 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. 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 -119.494046342081 -119.494123058069 -0.000076715988 -119.494131895801 -0.000008837732 -119.494133471790 -0.000001575989 -119.494133995269 -0.000000523479 -119.494113829001 0.000020166268 -119.494113876556 -0.000000047555 -119.494113880059 -0.000000003504 -119.494113881807 -0.000000001748 -119.494113882048 -0.000000000241 -119.494113882095 -0.000000000047 -119.494113882102 -0.000000000007 -119.494113882102 0.000000000000 -119.494113882 13 0.7553 1.179046785840e+02 -4.333393755491e+02 1.167633073531e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 2147483648 LenX= 2118150934 LenY= 2118142393 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. 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 -119.496412362861 -119.496485083436 -0.000072720574 -119.496492968942 -0.000007885507 -119.496494410018 -0.000001441076 -119.496494845449 -0.000000435430 -119.496479181836 0.000015663613 -119.496479244874 -0.000000063038 -119.496479250721 -0.000000005847 -119.496479253187 -0.000000002466 -119.496479253662 -0.000000000475 -119.496479253729 -0.000000000066 -119.496479253736 -0.000000000007 -119.496479253736 -0.000000000000 -119.496479254 13 0.7551 1.179127068980e+02 -4.334253946582e+02 1.168000748889e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 2147483648 LenX= 2118150934 LenY= 2118142393 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. 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 -119.498696007250 -119.498765184929 -0.000069177679 -119.498772337237 -0.000007152308 -119.498773678853 -0.000001341615 -119.498774049812 -0.000000370959 -119.498762978577 0.000011071235 -119.498763030501 -0.000000051924 -119.498763034344 -0.000000003843 -119.498763035926 -0.000000001582 -119.498763036202 -0.000000000276 -119.498763036242 -0.000000000040 -119.498763036247 -0.000000000005 -119.498763036249 -0.000000000001 -119.498763036 13 0.7549 1.179209809176e+02 -4.335115143654e+02 1.168366329663e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 2147483648 LenX= 2118150934 LenY= 2118142393 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. 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 -119.500889613558 -119.500955605796 -0.000065992238 -119.500962168902 -0.000006563106 -119.500963436007 -0.000001267106 -119.500963757380 -0.000000321372 -119.500954482301 0.000009275078 -119.500954534794 -0.000000052493 -119.500954537307 -0.000000002513 -119.500954538205 -0.000000000897 -119.500954538309 -0.000000000104 -119.500954538324 -0.000000000015 -119.500954538327 -0.000000000003 -119.500954538326 0.000000000001 -119.500954538 13 0.7548 1.179295156309e+02 -4.335966231243e+02 1.168724430378e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 2147483648 LenX= 2118150934 LenY= 2118142393 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. 0.7548 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -119.502983267215 -119.503046230917 -0.000062963702 -119.503052276567 -0.000006045650 -119.503053482301 -0.000001205734 -119.503053762344 -0.000000280043 -119.503044568877 0.000009193468 -119.503044650864 -0.000000081987 -119.503044655726 -0.000000004863 -119.503044656716 -0.000000000990 -119.503044656903 -0.000000000187 -119.503044656920 -0.000000000017 -119.503044656922 -0.000000000003 -119.503044656923 -0.000000000001 -119.503044657 13 0.7547 1.179383356409e+02 -4.336793892902e+02 1.169068653731e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 2147483648 LenX= 2118150934 LenY= 2118142393 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. 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 -119.504966904023 -119.505026753963 -0.000059849940 -119.505032294959 -0.000005540996 -119.505033437985 -0.000001143026 -119.505033680538 -0.000000242552 -119.505026053709 0.000007626828 -119.505026255866 -0.000000202157 -119.505026271566 -0.000000015700 -119.505026273797 -0.000000002231 -119.505026274418 -0.000000000621 -119.505026274467 -0.000000000049 -119.505026274476 -0.000000000009 -119.505026274478 -0.000000000002 -119.505026274 13 0.7546 1.179474056779e+02 -4.337580864526e+02 1.169390743978e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 2147483648 LenX= 2118150934 LenY= 2118142393 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. 0.7546 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -119.506832767529 -119.506889265190 -0.000056497662 -119.506894300967 -0.000005035777 -119.506895373448 -0.000001072481 -119.506895582853 -0.000000209405 -119.506892580403 0.000003002451 -119.506892937755 -0.000000357352 -119.506892964553 -0.000000026798 -119.506892968258 -0.000000003706 -119.506892969332 -0.000000001074 -119.506892969425 -0.000000000093 -119.506892969437 -0.000000000012 -119.506892969438 -0.000000000001 -119.506892969438 0.000000000000 -119.506892969 14 0.7545 1.179565798266e+02 -4.338306021292e+02 1.169680710278e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 2147483648 LenX= 2118150934 LenY= 2118142393 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. 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 -119.508578427867 -119.508631193924 -0.000052766057 -119.508635781708 -0.000004587783 -119.508636788929 -0.000001007222 -119.508636976204 -0.000000187275 -119.508639016606 -0.000002040403 -119.508639248368 -0.000000231761 -119.508639265047 -0.000000016679 -119.508639267526 -0.000000002479 -119.508639268234 -0.000000000708 -119.508639268298 -0.000000000065 -119.508639268305 -0.000000000007 -119.508639268306 -0.000000000001 -119.508639268 13 0.7545 1.179657039964e+02 -4.338945801485e+02 1.169927579406e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 2147483648 LenX= 2118150934 LenY= 2118142393 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. 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 -119.510207891581 -119.510256916372 -0.000049024792 -119.510261215129 -0.000004298756 -119.510262186115 -0.000000970986 -119.510262370343 -0.000000184228 -119.510263735678 -0.000001365334 -119.510263801348 -0.000000065671 -119.510263804278 -0.000000002930 -119.510263804615 -0.000000000337 -119.510263804702 -0.000000000088 -119.510263804710 -0.000000000008 -119.510263804712 -0.000000000002 -119.510263805 12 0.7544 1.179746821695e+02 -4.339471139985e+02 1.170117858550e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 2147483648 LenX= 2118150934 LenY= 2118142393 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. 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 -119.511726523064 -119.511772345268 -0.000045822203 -119.511776478387 -0.000004133120 -119.511777425819 -0.000000947432 -119.511777611477 -0.000000185658 -119.511769526361 0.000008085116 -119.511769797237 -0.000000270876 -119.511769810670 -0.000000013433 -119.511769811748 -0.000000001078 -119.511769811957 -0.000000000209 -119.511769811984 -0.000000000028 -119.511769811987 -0.000000000003 -119.511769811988 -0.000000000001 -119.511769812 13 0.7544 1.179833675757e+02 -4.339845789209e+02 1.170234756703e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 2147483648 LenX= 2118150934 LenY= 2118142393 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. 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 -119.513133780676 -119.513175826999 -0.000042046323 -119.513179622231 -0.000003795231 -119.513180497150 -0.000000874919 -119.513180666453 -0.000000169303 -119.513162304585 0.000018361868 -119.513162543153 -0.000000238568 -119.513162553663 -0.000000010510 -119.513162554454 -0.000000000791 -119.513162554561 -0.000000000107 -119.513162554580 -0.000000000019 -119.513162554582 -0.000000000002 -119.513162554582 0.000000000000 -119.513162555 13 0.7544 1.179914807285e+02 -4.340030393726e+02 1.170260231750e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 2147483648 LenX= 2118150934 LenY= 2118142393 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. 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 -119.514426332280 -119.514463731402 -0.000037399122 -119.514467055896 -0.000003324494 -119.514467822224 -0.000000766329 -119.514467970826 -0.000000148602 -119.514447714085 0.000020256741 -119.514447799860 -0.000000085775 -119.514447803832 -0.000000003972 -119.514447804228 -0.000000000395 -119.514447804331 -0.000000000104 -119.514447804342 -0.000000000010 -119.514447804342 -0.000000000001 -119.514447804 12 0.7544 1.179987115211e+02 -4.339988198095e+02 1.170177659429e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 2147483648 LenX= 2118150934 LenY= 2118142393 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. 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 (Enter /u/local/apps/gaussian/16_sse4/l716.exe) 0.000 0.000 0.000 0.000 0.000 0.000 35.774 0.001 35.143 0.001 0.000 35.143 1 2 3 4 5 6 7 8 9 10 11 12 C H H C H H H H C H H H 13 1 1 13 1 1 1 1 13 1 1 1 0.08127 0.00506 0.00506 0.05176 -0.00043 -0.00043 -0.00043 0.00507 0.31899 -0.01250 -0.01251 -0.01251 91.35809 22.63098 22.63203 58.18354 -1.94055 -1.93791 -1.93914 22.66044 358.60097 -55.88784 -55.92900 -55.93683 32.59884 8.07530 8.07567 20.76133 -0.69244 -0.69149 -0.69193 8.08581 127.95774 -19.94217 -19.95686 -19.95965 30.47378 7.54888 7.54923 19.40794 -0.64730 -0.64642 -0.64683 7.55871 119.61641 -18.64218 -18.65591 -18.65852 1 2 3 4 5 6 7 8 9 10 11 12 0.034816 0.014220 0.014228 0.056752 0.004090 0.004090 0.004091 0.014201 1.091485 -0.003339 -0.003329 -0.003320 -0.017408 -0.016117 0.002854 -0.028376 -0.004439 -0.002300 0.000603 -0.008057 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