Gaussian 16 2-Jul-2025 Gaussian 16 7-Dec-2021 ES64L-G16RevC.02 20 20 (5D, 7F) def2SVP 120.107 0 1 AuxInfo=1/0/N:1;2;3;4;6;7;11;12;13;15;5;8;9;10;14;16;17;18;19;20/rA:20nC0C0C0C0H0C0C0H0H0H0C0C0C0H0C0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;/rC:.4106,.1731,0;1.1539,1.3335,-.0001;.7477,-1.0569,.0001;2.5291,1.0429,-.0001;.7704,2.3554,-.0002;2.1111,-1.3739,.0001;2.9948,-.2826,0;3.2465,1.8677,-.0001;2.5012,-2.3966,.0002;4.0732,-.4637,.0001;-1.7656,.6153,-.0001;-2.2241,-.28,1.1343;-2.2241,-.2802,-1.1343;-1.768,1.7039,-.0002;-3.1423,-.1259,0;-2.5035,.1835,2.0851;-1.6298,-1.2063,1.2208;-1.6298,-1.2065,-1.2206;-2.5035,.1831,-2.0852;-4.1034,.3878,0; /u/local/apps/gaussian/G16_C02/g16_avx2/g16 /u/local/apps/gaussian/G16_C02/g16_avx2/l1.exe "/work/9716101.1.houk_pod_xgold.q/Gau-13967.inp" -scrdir="/work/9716101.1.houk_pod_xgold.q/" nproc=12 mem=24GB #p uwb97xd guess=(mix,always) def2svp irc=(LQA,calcfc,maxpoints=25) 1/10=4,18=10,26=3,38=1,42=25,44=3,45=2,172=1/1,23 2/12=2,17=6,18=5,29=1,40=1/2 3/5=43,7=101,11=2,25=1,30=1,71=2,74=-58,116=2,140=1/1,2,3 4/13=-1/1 5/5=2,38=5/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1,13=1/2 6/7=2,8=2,9=2,10=2,28=1/1 7/10=1,25=1/1,2,3,16 1/10=4,18=10,26=3,42=25,44=3,45=2/23(2) 2/29=1/2 99/5=20/99 2/29=1/2 3/5=43,7=101,11=2,25=1,30=1,71=2,74=-58,116=2,140=1/1,2,3 4/13=-1/1 5/5=2,38=5/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1,13=1/2 7/10=1,25=1/1,2,3,16 1/18=10,26=3,42=25,44=3,45=2/23(-8) 2/29=1/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/5=20,9=1/99 D-TS-BCB-benzyne-fo_tight_redo_irc 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 12 12 12 12 1 12 12 1 1 1 12 12 12 1 12 1 1 1 1 1 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 1 0 0 1 1 1 0 0 0 1 0 1 1 1 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /u/local/apps/gaussian/G16_C02/g16_avx2/l101.exe) Maximum points per path 25 Step size 0.100 bohr Integration scheme LQA Initial Hessian CalcFC Hessian evaluation All updating Hessian updating method Bofill 0.10000e-02 0.10000e-05 F 20 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. -10.31114 -10.30621 -10.30041 -10.29400 -10.26622 -1.03627 -0.94590 -0.82972 -0.81778 -0.79421 -0.69191 -0.68908 -0.67246 -0.65011 -0.62068 -0.58295 -0.53156 -0.52300 -0.52170 -0.51567 -0.47141 -0.46340 -0.45685 -0.45196 -0.43651 -0.42793 -0.35036 -0.32468 -0.32028 -0.28763 0.01584 0.06312 0.09206 0.12803 0.15217 0.16404 0.17623 0.18589 0.19472 0.20624 0.22555 0.23316 0.23676 0.24983 0.25183 0.26945 0.29187 0.32744 0.33374 0.36282 0.38048 0.40837 0.43497 0.45302 0.46874 0.48554 0.48563 0.50677 0.51360 0.52420 0.55866 0.56374 0.57318 0.57595 0.59526 0.60641 0.63406 0.63611 0.64327 0.64504 0.66507 0.67351 0.69082 0.70388 0.71580 0.72334 0.73294 0.74322 0.75070 0.76075 0.76474 0.76619 0.76919 0.78595 0.79180 0.81489 0.81705 0.83881 0.84859 0.85314 0.86175 0.86737 0.89722 0.91996 0.92480 0.94271 0.97251 1.05192 1.07137 1.13815 1.17325 1.24397 1.27190 1.28494 1.31527 1.34357 1.35355 1.37493 1.38255 1.48676 1.49414 1.50965 1.52445 1.53083 1.55191 1.61739 1.64249 1.69946 1.73733 1.73800 1.75787 1.77427 1.80824 1.81723 1.82261 1.83300 1.85658 1.85677 1.86699 1.87878 1.90294 1.91609 1.93368 1.94132 1.95307 2.01097 2.02283 2.02367 2.03108 2.05054 2.05468 2.07813 2.11292 2.11327 2.12467 2.16684 2.20486 2.24164 2.27576 2.27839 2.29154 2.32301 2.33158 2.35578 2.38652 2.41799 2.41990 2.42933 2.45359 2.48502 2.49005 2.51668 2.60584 2.63156 2.65790 2.67307 2.73231 2.76628 2.80054 2.80634 2.81817 2.83481 2.91703 2.91778 2.93555 2.94262 2.97609 2.99559 3.03478 3.10312 3.14485 3.19993 3.27640 3.34550 3.66121 -10.33858 -10.33667 -10.32719 -10.32717 -10.31445 -10.31114 -10.30621 -10.30041 -10.29400 -10.26622 -1.03627 -0.94590 -0.82972 -0.81778 -0.79421 -0.69191 -0.68908 -0.67246 -0.65011 -0.62068 -0.58295 -0.53156 -0.52300 -0.52170 -0.51567 -0.47141 -0.46340 -0.45685 -0.45196 -0.43651 -0.42793 -0.35036 -0.32468 -0.32028 -0.28763 0.01584 0.06312 0.09206 0.12803 0.15217 0.16404 0.17623 0.18589 0.19472 0.20624 0.22555 0.23316 0.23676 0.24983 0.25183 0.26945 0.29187 0.32744 0.33374 0.36282 0.38048 0.40837 0.43497 0.45302 0.46874 0.48554 0.48563 0.50677 0.51360 0.52420 0.55866 0.56374 0.57318 0.57595 0.59526 0.60641 0.63406 0.63611 0.64327 0.64504 0.66507 0.67351 0.69082 0.70388 0.71580 0.72334 0.73294 0.74322 0.75070 0.76075 0.76474 0.76619 0.76919 0.78595 0.79180 0.81489 0.81705 0.83881 0.84859 0.85314 0.86175 0.86737 0.89722 0.91996 0.92480 0.94271 0.97251 1.05192 1.07137 1.13815 1.17325 1.24397 1.27190 1.28494 1.31527 1.34357 1.35355 1.37493 1.38255 1.48676 1.49414 1.50965 1.52445 1.53083 1.55191 1.61739 1.64249 1.69946 1.73733 1.73800 1.75787 1.77427 1.80824 1.81723 1.82261 1.83300 1.85658 1.85677 1.86699 1.87878 1.90294 1.91609 1.93368 1.94132 1.95307 2.01097 2.02283 2.02367 2.03108 2.05054 2.05468 2.07813 2.11292 2.11327 2.12467 2.16684 2.20486 2.24164 2.27576 2.27839 2.29154 2.32301 2.33158 2.35578 2.38652 2.41799 2.41990 2.42933 2.45359 2.48502 2.49005 2.51668 2.60584 2.63156 2.65790 2.67307 2.73231 2.76628 2.80054 2.80634 2.81817 2.83481 2.91703 2.91778 2.93555 2.94262 2.97609 2.99559 3.03478 3.10312 3.14485 3.19993 3.27640 3.34550 3.66121 -2.0750 2.1552 -0.0002 2.9918 -50.5163 -57.5930 -60.6080 -2.6487 0.0003 -0.0002 5.7228 -1.3539 -4.3689 -2.6487 0.0003 -0.0002 -5.9439 10.5275 -0.0003 4.7777 10.2701 -0.0008 -13.5526 1.1459 -0.0005 -0.0014 -1612.4988 -338.8040 -183.6661 -38.0367 0.0032 -5.8187 0.0018 -0.0000 0.0067 -337.9865 -329.2153 -97.8682 0.0006 -0.0004 -3.5055 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 120.107 AuxInfo=1/0/N:1;2;3;4;6;7;11;12;13;15;5;8;9;10;14;16;17;18;19;20/rA:20nC0C0C0C0H0C0C0H0H0H0C0C0C0H0C0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;/rC:.1526,.2603,0;1.0974,1.3013,-.0001;.6921,-1.0135,.0001;2.4677,1.0361,-.0001;.7438,2.3368,-.0002;2.0263,-1.3435,.0001;2.9376,-.2767,0;3.1776,1.8661,-.0001;2.3741,-2.3796,.0002;4.0117,-.4782,0;-1.3282,.5247,-.0001;-2.2283,-.1382,1.0838;-2.2283,-.1384,-1.0838;-1.5035,1.6102,-.0001;-3.2475,-.3373,0;-2.4923,.4561,1.9736;-1.7767,-1.092,1.4256;-1.7767,-1.0923,-1.4254;-2.4923,.4557,-1.9736;-4.3315,-.1908,0; 0.000000 1.405809 0.000000 1.383299 2.350004 0.000000 2.441630 1.395768 2.711755 0.000000 2.159040 1.094169 3.350677 2.159514 0.000000 2.466308 2.803211 1.374358 2.420243 3.897350 0.000000 2.836245 2.424168 2.363224 1.394409 3.412189 1.403030 0.000000 3.424720 2.155481 3.803831 1.092092 2.478826 3.409817 2.156195 0.000000 3.450157 3.896015 2.166822 3.416991 4.990173 1.092879 2.177040 4.321006 0.000000 3.929086 3.414653 3.362463 2.162627 4.313110 2.165823 1.092851 2.488207 2.509439 0.000000 1.504246 2.546835 2.539253 3.830189 2.752593 3.839631 4.340398 4.701147 4.705499 5.433249 0.000000 2.646185 3.782471 3.235674 4.960483 4.016723 4.552881 5.280163 5.866447 5.232588 6.342545 1.557045 0.000000 2.646186 3.782489 3.235656 4.960497 4.016752 4.552867 5.280164 5.866467 5.232566 6.342546 1.557045 2.167539 0.000000 2.136676 2.619201 3.421260 4.012548 2.361899 4.602652 4.825381 4.688083 5.563691 5.897411 1.099588 2.181104 2.181105 0.000000 3.452227 4.643569 3.997234 5.877903 4.804290 5.368904 6.185361 6.792333 5.981048 7.260561 2.103993 1.500957 1.500956 2.614221 0.000000 3.305895 4.182732 4.024284 5.369652 4.231425 5.248863 5.823679 6.166877 5.967977 6.860717 2.292369 1.102070 3.125742 2.491014 2.257118 0.000000 2.753782 4.002593 2.851925 4.957468 4.488023 4.069158 4.992133 5.943685 4.573702 5.992894 2.201675 1.109273 2.722144 3.067469 2.182878 1.791331 0.000000 2.753776 4.002609 2.851892 4.957481 4.488051 4.069133 4.992129 5.943706 4.573666 5.992890 2.201669 2.722139 1.109270 3.067465 2.182875 3.802914 2.850961 0.000000 3.305894 4.182760 4.024255 5.369674 4.231474 5.248839 5.823678 6.166911 5.967940 6.860717 2.292368 3.125743 1.102070 2.491017 2.257118 3.947198 3.802919 1.791330 0.000000 4.506729 5.630156 5.090516 6.908994 5.669863 6.461396 7.269550 7.785629 7.053718 8.348119 3.087347 2.366553 2.366552 3.352747 1.093828 2.774157 3.061226 3.061224 2.774157 0.000000 3.7598117 0.8069274 0.7427196 Grimme-D2 -0.0106279656 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= 200 200 200 200 200 MxSgAt= 20 MxSgA2= 20. 0 forward 120.107 0 1 AuxInfo=1/0/N:1;2;3;4;6;7;11;12;13;15;5;8;9;10;14;16;17;18;19;20/rA:20nC0C0C0C0H0C0C0H0H0H0C0C0C0H0C0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;/rC:.4106,.1731,0;1.1539,1.3335,-.0001;.7477,-1.0569,.0001;2.5291,1.0429,-.0001;.7704,2.3554,-.0002;2.1111,-1.3739,.0001;2.9948,-.2826,0;3.2465,1.8677,-.0001;2.5012,-2.3966,.0002;4.0732,-.4637,.0001;-1.7656,.6153,-.0001;-2.2241,-.28,1.1343;-2.2241,-.2802,-1.1343;-1.768,1.7039,-.0002;-3.1423,-.1259,0;-2.5035,.1835,2.0851;-1.6298,-1.2063,1.2208;-1.6298,-1.2065,-1.2206;-2.5035,.1831,-2.0852;-4.1034,.3878,0; 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 120.107 AuxInfo=1/0/N:1;2;3;4;6;7;11;12;13;15;5;8;9;10;14;16;17;18;19;20/rA:20nC0C0C0C0H0C0C0H0H0H0C0C0C0H0C0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;/rC:.4106,.1731,0;1.1539,1.3335,-.0001;.7477,-1.0568,.0001;2.5291,1.0429,-.0001;.7704,2.3554,-.0002;2.1111,-1.3739,.0001;2.9948,-.2826,0;3.2465,1.8677,-.0001;2.5012,-2.3966,.0002;4.0732,-.4637,0;-1.7656,.6153,-.0001;-2.2241,-.28,1.1343;-2.2241,-.2802,-1.1343;-1.768,1.7039,-.0002;-3.1423,-.1259,0;-2.5035,.1835,2.0851;-1.6298,-1.2063,1.2208;-1.6298,-1.2065,-1.2206;-2.5035,.1831,-2.0852;-4.1034,.3878,0; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 20 20 20 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0106068850 1 forward 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 120.107 AuxInfo=1/0/N:1;2;3;4;6;7;11;12;13;15;5;8;9;10;14;16;17;18;19;20/rA:20nC0C0C0C0H0C0C0H0H0H0C0C0C0H0C0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;/rC:.3975,.181,0;1.133,1.3448,-.0001;.7324,-1.0457,.0001;2.5084,1.0529,-.0001;.7476,2.3657,-.0002;2.0942,-1.3666,.0001;2.9752,-.2726,0;3.2259,1.8776,-.0001;2.4847,-2.3889,.0002;4.0538,-.4519,0;-1.82,.6311,-.0001;-2.2585,-.2686,1.1347;-2.2585,-.2688,-1.1346;-1.8052,1.7193,-.0002;-3.1804,-.1139,0;-2.5384,.1949,2.0854;-1.6653,-1.1948,1.2228;-1.6653,-1.195,-1.2226;-2.5384,.1945,-2.0854;-4.1495,.3844,0; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 20 20 20 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0105827981 2 forward 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 120.107 AuxInfo=1/0/N:1;2;3;4;6;7;11;12;13;15;5;8;9;10;14;16;17;18;19;20/rA:20nC0C0C0C0H0C0C0H0H0H0C0C0C0H0C0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;/rC:.4109,.1784,0;1.1395,1.3452,-.0001;.7443,-1.0454,.0001;2.5151,1.0522,-.0001;.7525,2.3653,-.0002;2.1045,-1.3699,.0001;2.983,-.2733,0;3.2328,1.8767,-.0001;2.4953,-2.3919,.0002;4.0618,-.451,0;-1.8464,.6363,-.0001;-2.2663,-.2678,1.1348;-2.2663,-.268,-1.1348;-1.8165,1.7241,-.0002;-3.1922,-.1134,0;-2.5471,.1953,2.0857;-1.6733,-1.1933,1.2242;-1.6733,-1.1935,-1.224;-2.5471,.1949,-2.0857;-4.1692,.369,0; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 20 20 20 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0105543058 3 forward 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 120.107 AuxInfo=1/0/N:1;2;3;4;6;7;11;12;13;15;5;8;9;10;14;16;17;18;19;20/rA:20nC0C0C0C0H0C0C0H0H0H0C0C0C0H0C0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;/rC:.4231,.1763,0;1.1468,1.3452,-.0001;.7563,-1.0452,.0001;2.5225,1.0514,-.0001;.7586,2.3647,-.0002;2.1153,-1.3728,.0001;2.9915,-.274,0;3.2404,1.8758,-.0001;2.5063,-2.3945,.0002;4.0706,-.4502,0;-1.8709,.6415,-.0001;-2.2752,-.2665,1.1348;-2.2752,-.2668,-1.1347;-1.8296,1.7286,-.0002;-3.205,-.1139,0;-2.5573,.1954,2.0859;-1.6814,-1.191,1.2249;-1.6814,-1.1913,-1.2247;-2.5573,.195,-2.0859;-4.1893,.3529,0; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 20 20 20 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0105226011 4 forward 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 120.107 AuxInfo=1/0/N:1;2;3;4;6;7;11;12;13;15;5;8;9;10;14;16;17;18;19;20/rA:20nC0C0C0C0H0C0C0H0H0H0C0C0C0H0C0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;/rC:.4346,.1744,0;1.1544,1.3451,-.0001;.7686,-1.0448,.0001;2.5303,1.0505,-.0001;.7652,2.3641,-.0002;2.1264,-1.3754,.0001;3.0005,-.2747,0;3.2481,1.875,-.0001;2.5175,-2.397,.0002;4.0798,-.4494,0;-1.8947,.6463,-.0001;-2.2849,-.2654,1.1347;-2.2849,-.2656,-1.1346;-1.8435,1.733,-.0002;-3.218,-.1145,0;-2.568,.1955,2.0861;-1.6895,-1.1885,1.2252;-1.6895,-1.1887,-1.225;-2.568,.1951,-2.0862;-4.2087,.3382,0; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 20 20 20 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0104871282 5 forward 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 120.107 AuxInfo=1/0/N:1;2;3;4;6;7;11;12;13;15;5;8;9;10;14;16;17;18;19;20/rA:20nC0C0C0C0H0C0C0H0H0H0C0C0C0H0C0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;/rC:.4453,.1727,0;1.1624,1.3447,-.0001;.781,-1.0444,.0001;2.5386,1.0497,-.0001;.7727,2.3634,-.0002;2.1377,-1.3779,.0001;3.0099,-.2754,0;3.2562,1.8743,-.0001;2.5289,-2.3992,.0002;4.0894,-.4488,0;-1.9172,.6509,-.0001;-2.2952,-.2641,1.1345;-2.2952,-.2643,-1.1345;-1.8589,1.7371,-.0002;-3.2316,-.1155,0;-2.5798,.1954,2.0863;-1.6978,-1.1856,1.2252;-1.6978,-1.1858,-1.225;-2.5798,.1951,-2.0864;-4.2282,.3237,0; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 20 20 20 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0104499273 6 forward 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 120.107 AuxInfo=1/0/N:1;2;3;4;6;7;11;12;13;15;5;8;9;10;14;16;17;18;19;20/rA:20nC0C0C0C0H0C0C0H0H0H0C0C0C0H0C0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;/rC:.456,.1709,0;1.1704,1.3443,-.0001;.7935,-1.0439,.0001;2.5468,1.0488,-.0001;.78,2.3626,-.0002;2.149,-1.3802,.0001;3.0194,-.2759,0;3.2642,1.8737,-.0001;2.5402,-2.4014,.0002;4.099,-.4481,0;-1.94,.6551,-.0001;-2.3057,-.2629,1.1345;-2.3057,-.2631,-1.1344;-1.8735,1.7409,-.0002;-3.245,-.1161,0;-2.5911,.1956,2.0865;-1.7068,-1.1831,1.2255;-1.7068,-1.1833,-1.2253;-2.5911,.1952,-2.0866;-4.2466,.3111,0; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 20 20 20 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0104076087 7 forward 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 120.107 AuxInfo=1/0/N:1;2;3;4;6;7;11;12;13;15;5;8;9;10;14;16;17;18;19;20/rA:20nC0C0C0C0H0C0C0H0H0H0C0C0C0H0C0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;/rC:.4655,.1696,0;1.179,1.3436,-.0001;.806,-1.0434,.0001;2.5556,1.048,-.0001;.7886,2.3618,-.0002;2.1605,-1.3822,.0001;3.0294,-.2765,0;3.273,1.8729,-.0001;2.552,-2.4032,.0002;4.1093,-.4475,0;-1.96,.6593,-.0001;-2.3173,-.2613,1.1342;-2.3173,-.2615,-1.1342;-1.891,1.7446,-.0002;-3.2592,-.1179,0;-2.6048,.1957,2.0865;-1.7162,-1.1798,1.2257;-1.7162,-1.1801,-1.2254;-2.6048,.1953,-2.0866;-4.2661,.2969,0; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 20 20 20 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0106479283 1 reverse 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 120.107 AuxInfo=1/0/N:1;2;3;4;6;7;11;12;13;15;5;8;9;10;14;16;17;18;19;20/rA:20nC0C0C0C0H0C0C0H0H0H0C0C0C0H0C0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;/rC:.3696,.1867,0;1.1208,1.3437,-.0001;.7088,-1.0465,.0001;2.4957,1.0544,-.0001;.7391,2.3665,-.0002;2.0739,-1.3597,.0001;2.9604,-.2712,0;3.2129,1.8793,-.0001;2.4637,-2.3828,.0002;4.0386,-.454,0;-1.7653,.621,-.0001;-2.2439,-.2699,1.134;-2.2439,-.2701,-1.1339;-1.7849,1.7099,-.0002;-3.1582,-.1165,0;-2.5227,.1936,2.0848;-1.6483,-1.1962,1.2188;-1.6483,-1.1964,-1.2186;-2.5227,.1932,-2.0849;-4.1114,.4127,0; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 20 20 20 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0106649849 2 reverse 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 120.107 AuxInfo=1/0/N:1;2;3;4;6;7;11;12;13;15;5;8;9;10;14;16;17;18;19;20/rA:20nC0C0C0C0H0C0C0H0H0H0C0C0C0H0C0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;/rC:.355,.1898,0;1.1152,1.3429,-.0001;.6971,-1.047,.0001;2.4899,1.0551,-.0001;.7356,2.3668,-.0002;2.064,-1.3561,.0001;2.9535,-.2705,0;3.2069,1.8801,-.0001;2.4535,-2.3795,.0002;4.0314,-.4551,0;-1.7372,.6162,-.0001;-2.2373,-.2703,1.1334;-2.2373,-.2705,-1.1334;-1.7757,1.7052,-.0002;-3.1479,-.1185,0;-2.5157,.1925,2.0845;-1.6393,-1.1962,1.216;-1.6393,-1.1964,-1.2158;-2.5157,.1921,-2.0846;-4.0932,.4256,0; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 20 20 20 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0106784892 3 reverse 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 120.107 AuxInfo=1/0/N:1;2;3;4;6;7;11;12;13;15;5;8;9;10;14;16;17;18;19;20/rA:20nC0C0C0C0H0C0C0H0H0H0C0C0C0H0C0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;/rC:.339,.1934,0;1.1102,1.3417,-.0001;.6865,-1.0474,.0001;2.4847,1.0557,-.0001;.7332,2.367,-.0002;2.0552,-1.3524,.0001;2.9477,-.2697,0;3.2013,1.8811,-.0001;2.4441,-2.3762,.0002;4.0255,-.456,0;-1.7072,.611,-.0001;-2.2322,-.2704,1.1326;-2.2322,-.2706,-1.1326;-1.7662,1.6998,-.0002;-3.1392,-.1209,0;-2.5102,.1915,2.0842;-1.6317,-1.1959,1.2129;-1.6317,-1.1961,-1.2127;-2.5102,.1912,-2.0842;-4.0766,.4377,0; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 20 20 20 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0106899956 4 reverse 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 120.107 AuxInfo=1/0/N:1;2;3;4;6;7;11;12;13;15;5;8;9;10;14;16;17;18;19;20/rA:20nC0C0C0C0H0C0C0H0H0H0C0C0C0H0C0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;/rC:.3223,.1972,0;1.1057,1.3404,-.0001;.6767,-1.0479,.0001;2.4801,1.0562,-.0001;.7315,2.3671,-.0002;2.0472,-1.3486,.0001;2.9427,-.269,0;3.1962,1.882,-.0001;2.4356,-2.3729,.0002;4.0202,-.4567,0;-1.6762,.6056,-.0001;-2.228,-.2702,1.1316;-2.228,-.2704,-1.1316;-1.7559,1.6938,-.0002;-3.1321,-.1235,0;-2.5055,.1907,2.0837;-1.6254,-1.1956,1.2098;-1.6254,-1.1958,-1.2096;-2.5055,.1903,-2.0838;-4.0621,.4478,0; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 20 20 20 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0106999274 5 reverse 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 120.107 AuxInfo=1/0/N:1;2;3;4;6;7;11;12;13;15;5;8;9;10;14;16;17;18;19;20/rA:20nC0C0C0C0H0C0C0H0H0H0C0C0C0H0C0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;/rC:.3053,.2014,0;1.1015,1.3389,-.0001;.6672,-1.0485,.0001;2.4758,1.0567,-.0001;.7302,2.3672,-.0002;2.0395,-1.3449,.0001;2.938,-.2683,0;3.1914,1.8829,-.0001;2.4274,-2.3696,.0002;4.0154,-.4575,0;-1.6446,.6003,-.0001;-2.2242,-.2697,1.1303;-2.2242,-.2699,-1.1302;-1.7449,1.6876,-.0002;-3.126,-.1267,0;-2.5014,.1895,2.0832;-1.6184,-1.1946,1.2057;-1.6184,-1.1948,-1.2054;-2.5014,.1891,-2.0833;-4.05,.4551,0; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 20 20 20 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0107088372 6 reverse 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 120.107 AuxInfo=1/0/N:1;2;3;4;6;7;11;12;13;15;5;8;9;10;14;16;17;18;19;20/rA:20nC0C0C0C0H0C0C0H0H0H0C0C0C0H0C0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;/rC:.2878,.2058,0;1.0976,1.3373,-.0001;.658,-1.0492,.0001;2.4717,1.0571,-.0001;.7293,2.3672,-.0002;2.0322,-1.3412,.0001;2.9336,-.2676,0;3.1868,1.8838,-.0001;2.4195,-2.3664,.0002;4.0108,-.4583,0;-1.6127,.5951,-.0001;-2.2206,-.2689,1.1287;-2.2206,-.2691,-1.1286;-1.7328,1.6813,-.0002;-3.1209,-.1302,0;-2.4974,.1882,2.0827;-1.6112,-1.1933,1.2011;-1.6112,-1.1935,-1.2009;-2.4974,.1878,-2.0827;-4.0404,.4596,0; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 20 20 20 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0107173513 7 reverse 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 120.107 AuxInfo=1/0/N:1;2;3;4;6;7;11;12;13;15;5;8;9;10;14;16;17;18;19;20/rA:20nC0C0C0C0H0C0C0H0H0H0C0C0C0H0C0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;/rC:.2702,.2106,0;1.0938,1.3357,-.0001;.6493,-1.0497,.0001;2.4679,1.0574,-.0001;.7286,2.3671,-.0002;2.025,-1.3377,.0001;2.9293,-.2669,0;3.1825,1.8845,-.0001;2.4117,-2.3633,.0002;4.0064,-.4591,0;-1.5806,.5899,-.0001;-2.2171,-.2677,1.1268;-2.2171,-.2679,-1.1267;-1.7194,1.6748,-.0002;-3.1167,-.1341,0;-2.4936,.1868,2.0821;-1.6043,-1.192,1.1965;-1.6043,-1.1922,-1.1963;-2.4936,.1864,-2.0821;-4.0334,.4609,0; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 20 20 20 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0107259058 8 reverse 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 120.107 AuxInfo=1/0/N:1;2;3;4;6;7;11;12;13;15;5;8;9;10;14;16;17;18;19;20/rA:20nC0C0C0C0H0C0C0H0H0H0C0C0C0H0C0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;/rC:.2525,.2154,0;1.09,1.334,-.0001;.6409,-1.0501,.0001;2.4641,1.0576,-.0001;.728,2.367,-.0002;2.018,-1.3344,.0001;2.9252,-.2663,0;3.1781,1.8852,-.0001;2.4039,-2.3604,.0002;4.0021,-.4601,0;-1.5485,.5847,-.0001;-2.2135,-.2663,1.1246;-2.2135,-.2665,-1.1245;-1.7043,1.6681,-.0002;-3.1132,-.1382,0;-2.4895,.1853,2.0815;-1.5977,-1.1907,1.1917;-1.5977,-1.1909,-1.1915;-2.4895,.185,-2.0815;-4.0291,.4588,0; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 20 20 20 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0107346766 9 reverse 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 120.107 AuxInfo=1/0/N:1;2;3;4;6;7;11;12;13;15;5;8;9;10;14;16;17;18;19;20/rA:20nC0C0C0C0H0C0C0H0H0H0C0C0C0H0C0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;/rC:.235,.2204,0;1.0862,1.3322,-.0001;.6327,-1.0503,.0001;2.4602,1.0578,-.0001;.7272,2.3666,-.0002;2.0109,-1.3313,.0001;2.921,-.2657,0;3.1737,1.8858,-.0001;2.396,-2.3577,.0002;3.9977,-.4612,0;-1.5164,.5796,-.0001;-2.2096,-.2644,1.122;-2.2096,-.2646,-1.122;-1.6875,1.6614,-.0002;-3.1104,-.1427,0;-2.485,.1839,2.0807;-1.591,-1.1893,1.1867;-1.5909,-1.1895,-1.1865;-2.485,.1835,-2.0808;-4.0278,.4529,0; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 20 20 20 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0107451536 10 reverse 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 120.107 AuxInfo=1/0/N:1;2;3;4;6;7;11;12;13;15;5;8;9;10;14;16;17;18;19;20/rA:20nC0C0C0C0H0C0C0H0H0H0C0C0C0H0C0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;/rC:.2156,.2273,0;1.085,1.3292,-.0001;.6325,-1.0477,.0001;2.4577,1.0578,-.0001;.7246,2.3634,-.0002;2.0058,-1.3309,.0001;2.9174,-.2651,0;3.1705,1.886,-.0001;2.387,-2.3571,.0002;3.9925,-.4644,0;-1.4867,.5733,-.0001;-2.2055,-.2603,1.1187;-2.2055,-.2605,-1.1187;-1.665,1.6533,-.0002;-3.1171,-.1501,0;-2.4754,.1846,2.0806;-1.5951,-1.1908,1.1871;-1.5951,-1.191,-1.1868;-2.4754,.1842,-2.0806;-4.0338,.444,0; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 20 20 20 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0107589830 11 reverse 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 120.107 AuxInfo=1/0/N:1;2;3;4;6;7;11;12;13;15;5;8;9;10;14;16;17;18;19;20/rA:20nC0C0C0C0H0C0C0H0H0H0C0C0C0H0C0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;/rC:.1982,.2351,0;1.0855,1.3259,-.0001;.6375,-1.044,.0001;2.4567,1.0577,-.0001;.7213,2.3584,-.0002;2.0032,-1.3321,.0001;2.9152,-.2647,0;3.17,1.8851,-.0001;2.3809,-2.3581,.0002;3.9886,-.4682,0;-1.4606,.5671,-.0001;-2.2017,-.2549,1.1148;-2.2017,-.2551,-1.1147;-1.6495,1.6475,-.0001;-3.1311,-.1595,0;-2.4637,.1881,2.0806;-1.6128,-1.1958,1.1947;-1.6128,-1.196,-1.1945;-2.4637,.1877,-2.0806;-4.0448,.4344,0; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 20 20 20 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0107741085 12 reverse 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 120.107 AuxInfo=1/0/N:1;2;3;4;6;7;11;12;13;15;5;8;9;10;14;16;17;18;19;20/rA:20nC0C0C0C0H0C0C0H0H0H0C0C0C0H0C0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;/rC:.1822,.243,0;1.0859,1.3227,-.0001;.6432,-1.0403,.0001;2.4562,1.0573,-.0001;.7195,2.354,-.0002;2.0018,-1.3334,.0001;2.9137,-.2645,0;3.1706,1.8838,-.0001;2.3775,-2.36,.0002;3.9867,-.4709,0;-1.4354,.5609,-.0001;-2.1985,-.2491,1.1105;-2.1985,-.2493,-1.1105;-1.639,1.6408,-.0001;-3.1471,-.1701,0;-2.4533,.1938,2.0795;-1.6337,-1.2013,1.2038;-1.6336,-1.2016,-1.2035;-2.4533,.1935,-2.0796;-4.0565,.429,0; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 20 20 20 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0107907468 13 reverse 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 120.107 AuxInfo=1/0/N:1;2;3;4;6;7;11;12;13;15;5;8;9;10;14;16;17;18;19;20/rA:20nC0C0C0C0H0C0C0H0H0H0C0C0C0H0C0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;/rC:.1678,.2507,0;1.0858,1.3196,-.0001;.6483,-1.0361,.0001;2.456,1.0564,-.0001;.7191,2.3506,-.0002;2.0011,-1.3344,.0001;2.9126,-.2646,0;3.171,1.8824,-.0001;2.3746,-2.3619,.0002;3.9855,-.4726,0;-1.4105,.5544,-.0001;-2.1957,-.2428,1.1057;-2.1957,-.243,-1.1056;-1.6283,1.6323,-.0001;-3.1637,-.1819,0;-2.4431,.2021,2.0769;-1.6555,-1.2063,1.2128;-1.6555,-1.2065,-1.2126;-2.4431,.2017,-2.077;-4.0678,.4259,0; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 20 20 20 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0108091020 14 reverse 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 120.107 AuxInfo=1/0/N:1;2;3;4;6;7;11;12;13;15;5;8;9;10;14;16;17;18;19;20/rA:20nC0C0C0C0H0C0C0H0H0H0C0C0C0H0C0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;/rC:.1558,.2576,0;1.0849,1.3167,-.0001;.6527,-1.031,.0001;2.4556,1.055,-.0001;.7197,2.3481,-.0002;2.0008,-1.3351,.0001;2.9119,-.2648,0;3.1706,1.881,-.0001;2.371,-2.3638,.0002;3.9847,-.4737,0;-1.3864,.5471,-.0001;-2.1933,-.2359,1.1001;-2.1933,-.2361,-1.1001;-1.6146,1.6228,-.0001;-3.1807,-.1947,0;-2.4319,.2135,2.0724;-1.6782,-1.2104,1.2218;-1.6782,-1.2106,-1.2216;-2.4319,.2131,-2.0725;-4.0791,.4232,0; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 20 20 20 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0108289927 15 reverse 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 120.107 AuxInfo=1/0/N:1;2;3;4;6;7;11;12;13;15;5;8;9;10;14;16;17;18;19;20/rA:20nC0C0C0C0H0C0C0H0H0H0C0C0C0H0C0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;/rC:.1474,.2633,0;1.0836,1.3142,-.0001;.6568,-1.0249,.0001;2.4549,1.0532,-.0001;.7209,2.3464,-.0002;2.0005,-1.3354,.0001;2.9118,-.2652,0;3.1694,1.8794,-.0001;2.3661,-2.3657,.0002;3.9844,-.4745,0;-1.3642,.5387,-.0001;-2.1914,-.2283,1.0937;-2.1914,-.2285,-1.0936;-1.5965,1.6128,-.0001;-3.1981,-.2088,0;-2.4191,.2296,2.0655;-1.7027,-1.2133,1.2321;-1.7027,-1.2135,-1.2318;-2.4191,.2292,-2.0655;-4.0914,.4185,0; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 20 20 20 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0108481893 16 reverse 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 120.107 AuxInfo=1/0/N:1;2;3;4;6;7;11;12;13;15;5;8;9;10;14;16;17;18;19;20/rA:20nC0C0C0C0H0C0C0H0H0H0C0C0C0H0C0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;/rC:.1441,.2675,0;1.0824,1.3126,-.0001;.6609,-1.018,.0001;2.4538,1.0508,-.0001;.7224,2.3457,-.0002;2.0004,-1.3354,.0001;2.9122,-.2661,0;3.1671,1.8778,-.0001;2.3599,-2.3678,.0002;3.9847,-.475,0;-1.3455,.529,-.0001;-2.1903,-.2195,1.0865;-2.1903,-.2197,-1.0865;-1.5756,1.6031,-.0001;-3.2159,-.2243,0;-2.4058,.2516,2.0554;-1.7264,-1.2132,1.2437;-1.7264,-1.2134,-1.2435;-2.4058,.2512,-2.0554;-4.1065,.4082,0; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 20 20 20 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0108623001 17 reverse 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 120.107 AuxInfo=1/0/N:1;2;3;4;6;7;11;12;13;15;5;8;9;10;14;16;17;18;19;20/rA:20nC0C0C0C0H0C0C0H0H0H0C0C0C0H0C0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;/rC:.1467,.2691,0;1.0821,1.3125,-.0001;.6659,-1.0114,.0001;2.4526,1.0482,-.0001;.7236,2.3459,-.0002;2.0012,-1.3355,.0001;2.9133,-.2674,0;3.1648,1.8758,-.0001;2.353,-2.3703,.0002;3.9859,-.4754,0;-1.333,.5187,0;-2.1911,-.2096,1.0797;-2.1911,-.2098,-1.0797;-1.5529,1.5943,-.0001;-3.2326,-.2407,0;-2.3945,.2812,2.0419;-1.7487,-1.2087,1.2604;-1.7487,-1.2089,-1.2601;-2.3945,.2809,-2.042;-4.1282,.385,0; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 20 20 20 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0108640750 18 reverse 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 120.107 AuxInfo=1/0/N:1;2;3;4;6;7;11;12;13;15;5;8;9;10;14;16;17;18;19;20/rA:20nC0C0C0C0H0C0C0H0H0H0C0C0C0H0C0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;/rC:.1467,.2695,0;1.0835,1.313,-.0001;.6717,-1.0073,.0001;2.4524,1.0457,-.0001;.7265,2.3474,-.0002;2.0037,-1.3366,.0001;2.9153,-.2695,0;3.1634,1.8741,-.0001;2.3484,-2.373,.0002;3.988,-.4754,0;-1.3205,.5107,0;-2.1956,-.1981,1.0761;-2.1956,-.1983,-1.076;-1.5413,1.5894,-.0001;-3.2447,-.2593,0;-2.3996,.3121,2.0277;-1.7516,-1.1899,1.28;-1.7515,-1.1902,-1.2797;-2.3996,.3118,-2.0277;-4.1554,.3425,0; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 20 20 20 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0108550227 19 reverse 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 120.107 AuxInfo=1/0/N:1;2;3;4;6;7;11;12;13;15;5;8;9;10;14;16;17;18;19;20/rA:20nC0C0C0C0H0C0C0H0H0H0C0C0C0H0C0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;/rC:.1594,.2643,0;1.0843,1.3144,-.0001;.675,-1.0063,.0001;2.4539,1.0454,-.0001;.7261,2.3468,-.0002;2.0077,-1.3369,.0001;2.9181,-.2697,0;3.1675,1.8717,-.0001;2.351,-2.3751,.0002;3.9914,-.4755,0;-1.333,.5093,0;-2.1987,-.1926,1.076;-2.1987,-.1928,-1.076;-1.5103,1.5878,-.0001;-3.2457,-.2644,0;-2.3988,.3463,2.0146;-1.7857,-1.1958,1.3174;-1.7857,-1.196,-1.3172;-2.3988,.346,-2.0147;-4.1952,.2836,0; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 20 20 20 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0108469249 20 reverse 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 120.107 AuxInfo=1/0/N:1;2;3;4;6;7;11;12;13;15;5;8;9;10;14;16;17;18;19;20/rA:20nC0C0C0C0H0C0C0H0H0H0C0C0C0H0C0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;/rC:.1472,.2664,0;1.0867,1.3128,-.0001;.6781,-1.008,.0001;2.4553,1.0448,-.0001;.7285,2.3473,-.0002;2.0098,-1.338,.0001;2.9198,-.2705,0;3.1687,1.8715,-.0001;2.3558,-2.374,.0002;3.9936,-.4737,0;-1.3126,.5053,0;-2.2047,-.1853,1.0781;-2.2047,-.1855,-1.078;-1.524,1.5903,-.0001;-3.2482,-.2738,0;-2.4171,.3644,2.0067;-1.7769,-1.173,1.3314;-1.7769,-1.1732,-1.3312;-2.4171,.3641,-2.0068;-4.2227,.2236,0; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 20 20 20 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0108222113 21 reverse 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 120.107 AuxInfo=1/0/N:1;2;3;4;6;7;11;12;13;15;5;8;9;10;14;16;17;18;19;20/rA:20nC0C0C0C0H0C0C0H0H0H0C0C0C0H0C0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;/rC:.1604,.2644,0;1.0878,1.3118,-.0001;.6811,-1.0093,.0001;2.4572,1.043,-.0001;.7304,2.3451,-.0002;2.0122,-1.3402,.0001;2.9219,-.2716,0;3.1681,1.8715,-.0001;2.3574,-2.3764,.0002;3.9948,-.4757,0;-1.3292,.508,0;-2.2059,-.1764,1.0787;-2.2059,-.1766,-1.0787;-1.5239,1.5865,-.0001;-3.2505,-.2831,0;-2.4352,.3763,2.0014;-1.759,-1.1507,1.3449;-1.759,-1.1509,-1.3447;-2.4352,.3759,-2.0015;-4.2582,.1471,0; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 20 20 20 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0108073565 22 reverse 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 120.107 AuxInfo=1/0/N:1;2;3;4;6;7;11;12;13;15;5;8;9;10;14;16;17;18;19;20/rA:20nC0C0C0C0H0C0C0H0H0H0C0C0C0H0C0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;/rC:.1505,.2635,0;1.0902,1.3098,-.0001;.6829,-1.0113,.0001;2.4594,1.0424,-.0001;.7342,2.3444,-.0002;2.0168,-1.3404,.0001;2.9259,-.2724,0;3.173,1.8693,-.0001;2.3661,-2.3767,.0002;4.0003,-.475,0;-1.3167,.5115,0;-2.2139,-.1689,1.0798;-2.2139,-.1691,-1.0798;-1.5219,1.5944,-.0001;-3.2469,-.2924,0;-2.4469,.3951,1.9964;-1.7773,-1.149,1.3693;-1.7773,-1.1492,-1.3691;-2.4469,.3948,-1.9965;-4.2861,.0674,0; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 20 20 20 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0107874601 23 reverse 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 120.107 AuxInfo=1/0/N:1;2;3;4;6;7;11;12;13;15;5;8;9;10;14;16;17;18;19;20/rA:20nC0C0C0C0H0C0C0H0H0H0C0C0C0H0C0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;/rC:.157,.2624,0;1.0933,1.3075,-.0001;.6874,-1.0118,.0001;2.463,1.0404,-.0001;.737,2.3418,-.0002;2.0202,-1.3418,.0001;2.93,-.2736,0;3.175,1.8684,-.0001;2.3692,-2.3771,.0002;4.0038,-.4754,0;-1.326,.5143,0;-2.2185,-.1579,1.0814;-2.2185,-.1581,-1.0814;-1.5131,1.5963,-.0001;-3.2514,-.3078,0;-2.4565,.4136,1.9922;-1.7796,-1.1297,1.3792;-1.7796,-1.1299,-1.379;-2.4565,.4132,-1.9922;-4.3059,-.014,0; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 20 20 20 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0107712716 24 reverse 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 120.107 AuxInfo=1/0/N:1;2;3;4;6;7;11;12;13;15;5;8;9;10;14;16;17;18;19;20/rA:20nC0C0C0C0H0C0C0H0H0H0C0C0C0H0C0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;/rC:.1535,.2604,0;1.0943,1.3042,-.0001;.689,-1.0148,.0001;2.4651,1.0387,-.0001;.7401,2.3394,-.0002;2.0246,-1.342,.0001;2.9348,-.2745,0;3.1754,1.8683,-.0001;2.3735,-2.3783,.0002;4.0093,-.4754,0;-1.3226,.5195,0;-2.2259,-.1488,1.0828;-2.2259,-.149,-1.0828;-1.5099,1.604,-.0001;-3.2468,-.3195,0;-2.4795,.4345,1.9824;-1.7795,-1.1134,1.4068;-1.7795,-1.1137,-1.4067;-2.4795,.4341,-1.9824;-4.3219,-.1034,0; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 20 20 20 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0107588222 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= 200 200 200 200 200 MxSgAt= 20 MxSgA2= 20. 25 reverse 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 120.107 AuxInfo=1/0/N:1;2;3;4;6;7;11;12;13;15;5;8;9;10;14;16;17;18;19;20/rA:20nC0C0C0C0H0C0C0H0H0H0C0C0C0H0C0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;/rC:.1526,.2603,0;1.0974,1.3013,-.0001;.6921,-1.0135,.0001;2.4677,1.0361,-.0001;.7438,2.3368,-.0002;2.0263,-1.3435,.0001;2.9376,-.2767,0;3.1776,1.8661,-.0001;2.3741,-2.3796,.0002;4.0117,-.4782,0;-1.3282,.5247,-.0001;-2.2283,-.1382,1.0838;-2.2283,-.1384,-1.0838;-1.5035,1.6102,-.0001;-3.2475,-.3373,0;-2.4923,.4561,1.9736;-1.7767,-1.092,1.4256;-1.7767,-1.0923,-1.4254;-2.4923,.4557,-1.9736;-4.3315,-.1908,0; 1 open 1 0 1 -386.288616157878 -386.344083310109 -0.055467152231 -386.421237719658 -0.077154409549 -386.434501605849 -0.013263886190 -386.438316709044 -0.003815103195 -386.442224528293 -0.003907819249 -386.443441279255 -0.001216750963 -386.444658577947 -0.001217298692 -386.445553301835 -0.000894723888 -386.445871092966 -0.000317791131 -386.446173777319 -0.000302684353 -386.446305932930 -0.000132155611 -386.446353709549 -0.000047776619 -386.446360380502 -0.000006670954 -386.446361577480 -0.000001196977 -386.446428409322 -0.000066831843 -386.446428740188 -0.000000330866 -386.446428803127 -0.000000062940 -386.446428830399 -0.000000027271 -386.446428868922 -0.000000038523 -386.446428879744 -0.000000010822 -386.446428883322 -0.000000003578 -386.446428883906 -0.000000000584 -386.446428884321 -0.000000000416 -386.446428884552 -0.000000000231 -386.446428884672 -0.000000000120 -386.446428884844 -0.000000000172 -386.446428884993 -0.000000000149 -386.446428885058 -0.000000000064 -386.446428885072 -0.000000000015 -386.446428885071 0.000000000001 -386.446428885 31 -0.0000 3.819351204505e+02 -1.808373446092e+03 5.822967177519e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221140826 LenY= 3221100385 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. -0.0000 Using compressed storage, NAtomX= 20. Will process 21 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: UHF open shell wavefunction. IDoAtm=11111111111111111111 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. 5989 words used for storage of precomputed grid. Keep R1 and R2 ints in memory in canonical form, NReq=674351663. 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= 18145 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. MDV= 3221225472 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 0. There are 63 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 57 vectors produced by pass 0 Test12= 1.72D-14 1.59D-09 XBig12= 2.59D-01 1.28D-01. AX will form 57 AO Fock derivatives at one time. 57 vectors produced by pass 1 Test12= 1.72D-14 1.59D-09 XBig12= 6.55D-02 4.83D-02. 57 vectors produced by pass 2 Test12= 1.72D-14 1.59D-09 XBig12= 1.34D-03 4.14D-03. 57 vectors produced by pass 3 Test12= 1.72D-14 1.59D-09 XBig12= 1.66D-05 5.24D-04. 57 vectors produced by pass 4 Test12= 1.72D-14 1.59D-09 XBig12= 1.02D-07 4.07D-05. 57 vectors produced by pass 5 Test12= 1.72D-14 1.59D-09 XBig12= 5.87D-10 2.08D-06. 53 vectors produced by pass 6 Test12= 1.72D-14 1.59D-09 XBig12= 2.55D-12 1.46D-07. 21 vectors produced by pass 7 Test12= 1.72D-14 1.59D-09 XBig12= 9.65D-15 1.21D-08. 1 vectors produced by pass 8 Test12= 1.72D-14 1.59D-09 XBig12= 1.29D-16 5.10D-09. InvSVY: IOpt=1 It= 1 EMax= 3.89D-16 Solved reduced A of dimension 417 with 63 vectors. End of Minotr F.D. properties file 721 does not exist. 0.000 0.000 0.000 0.000 0.000 0.000 156.513 -8.758 142.919 0.001 -0.004 78.399 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 C C C C H C C H H H C C C H C H H H H H 13 13 13 13 1 13 13 1 1 1 13 13 13 1 13 1 1 1 1 1 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00005 -0.00002 -0.00011 0.00002 0.00001 -0.00001 -0.00001 -0.00000 0.00000 -0.00000 0.00003 0.00000 0.00000 0.00000 0.00002 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00002 -0.00001 -0.00004 0.00001 0.00000 -0.00000 -0.00001 -0.00000 0.00000 -0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00002 -0.00001 -0.00004 0.00001 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 -0.00000 0.00000 0.00000 -0.00000 -0.00000 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 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15 C 13 -0.4045 0.9137 -0.0392 0.8941 0.4042 0.1929 -0.1921 -0.043 0.9804 -0.0 -0.0 0.0 -0.0 -0.0 0.0 -0.0 -0.0 0.0 -0.0 -0.0 0.0 16 H 1 0.739 -0.3466 -0.5777 0.6733 0.4088 0.6161 -0.0227 0.8442 -0.5355 -0.0 0.0 0.0 -0.0 0.0 0.0 -0.0 0.0 0.0 -0.0 0.0 0.0 17 H 1 0.7391 -0.3464 0.5777 0.6732 0.4087 -0.6162 -0.0226 0.8443 0.5353 -0.0 0.0 0.0 -0.0 0.0 0.0 -0.0 0.0 0.0 -0.0 0.0 0.0 18 H 1 -0.4043 0.9138 0.0389 0.8942 0.4038 -0.1931 0.1921 0.0432 0.9804 -0.0 -0.0 0.0 -0.0 -0.0 0.0 -0.0 -0.0 0.0 -0.0 -0.0 0.0 19 H 1 -8.16361669e-01 8.47936692e-01 -5.97600009e-05 0.00000000e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 6 6 6 6 1 6 6 1 1 1 6 6 6 1 6 1 1 1 1 1 -0.000000320 0.000000256 0.000000060 0.000000853 -0.000000121 -0.000000175 0.000000462 -0.000000660 -0.000000059 -0.000000638 -0.000000044 0.000000214 -0.000000022 0.000000132 0.000000030 -0.000000519 0.000000332 0.000000113 0.000000318 0.000000117 -0.000000156 0.000000060 -0.000000010 -0.000000035 0.000000024 -0.000000290 0.000000002 -0.000000094 -0.000000087 0.000000001 -0.000000080 -0.000000310 0.000000246 0.000000288 -0.000000224 -0.000000631 -0.000000347 0.000000537 -0.000000214 -0.000000027 0.000000154 -0.000000081 0.000000083 0.000000149 0.000000078 -0.000000132 0.000000204 0.000000338 -0.000000043 0.000000151 0.000000060 0.000000192 -0.000000274 0.000000018 0.000000072 -0.000000087 0.000000253 -0.000000130 0.000000075 -0.000000062 0.000000853 0.000000269 (Enter /u/local/apps/gaussian/G16_C02/g16_avx2/l716.exe) open 1 0 1 -386.285344270668 -386.342154483954 -0.056810213286 -386.421046749208 -0.078892265254 -386.434710060400 -0.013663311192 -386.438553974888 -0.003843914488 -386.442376584694 -0.003822609806 -386.443526132162 -0.001149547469 -386.444677434554 -0.001151302392 -386.445502261150 -0.000824826596 -386.445889823994 -0.000387562844 -386.446209466965 -0.000319642971 -386.446356313595 -0.000146846630 -386.446408781233 -0.000052467637 -386.446416086720 -0.000007305487 -386.446417381323 -0.000001294603 -386.446477702896 -0.000060321573 -386.446478027926 -0.000000325030 -386.446478092682 -0.000000064756 -386.446478120004 -0.000000027321 -386.446478157654 -0.000000037650 -386.446478175478 -0.000000017824 -386.446478180400 -0.000000004922 -386.446478181245 -0.000000000845 -386.446478181782 -0.000000000538 -386.446478182089 -0.000000000306 -386.446478182299 -0.000000000211 -386.446478182617 -0.000000000318 -386.446478182877 -0.000000000260 -386.446478182986 -0.000000000109 -386.446478183007 -0.000000000021 -386.446478183008 -0.000000000001 -386.446478183 31 -0.0000 3.819431484908e+02 -1.806911794556e+03 5.815544458538e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221140826 LenY= 3221100385 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. -0.0000 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -386.282393006027 -386.340537693973 -0.058144687947 -386.421095819278 -0.080558125305 -386.435035173292 -0.013939354014 -386.438863856820 -0.003828683529 -386.442563310289 -0.003699453469 -386.443667179618 -0.001103869329 -386.444771592017 -0.001104412399 -386.445555700147 -0.000784108130 -386.446000202090 -0.000444501943 -386.446328047048 -0.000327844957 -386.446482222211 -0.000154175163 -386.446537420367 -0.000055198156 -386.446545122091 -0.000007701725 -386.446546568672 -0.000001446581 -386.446611815631 -0.000065246959 -386.446612123662 -0.000000308031 -386.446612185936 -0.000000062273 -386.446612212545 -0.000000026609 -386.446612249809 -0.000000037264 -386.446612271263 -0.000000021454 -386.446612275628 -0.000000004365 -386.446612276451 -0.000000000823 -386.446612277154 -0.000000000703 -386.446612277561 -0.000000000408 -386.446612277884 -0.000000000323 -386.446612278322 -0.000000000438 -386.446612278695 -0.000000000373 -386.446612278816 -0.000000000121 -386.446612278827 -0.000000000011 -386.446612278829 -0.000000000002 -386.446612279 31 -0.0000 3.819491790897e+02 -1.805405433953e+03 5.807916444139e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221140826 LenY= 3221100385 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. -0.0000 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -386.280060681825 -386.339377374818 -0.059316692992 -386.421368127123 -0.081990752306 -386.435444424422 -0.014076297299 -386.439227985217 -0.003783560795 -386.442792971656 -0.003564986439 -386.443862667858 -0.001069696203 -386.444926974460 -0.001064306601 -386.445684627286 -0.000757652826 -386.446167997566 -0.000483370280 -386.446506468347 -0.000338470781 -386.446663682411 -0.000157214064 -386.446719940801 -0.000056258391 -386.446728073338 -0.000008132537 -386.446729552022 -0.000001478684 -386.446802260831 -0.000072708810 -386.446802555673 -0.000000294841 -386.446802615357 -0.000000059685 -386.446802640995 -0.000000025638 -386.446802677141 -0.000000036146 -386.446802698892 -0.000000021751 -386.446802703089 -0.000000004197 -386.446802703818 -0.000000000730 -386.446802704393 -0.000000000574 -386.446802704728 -0.000000000335 -386.446802704950 -0.000000000222 -386.446802705297 -0.000000000347 -386.446802705627 -0.000000000330 -386.446802705758 -0.000000000131 -386.446802705765 -0.000000000007 -386.446802705767 -0.000000000003 -386.446802706 31 -0.0000 3.819511835803e+02 -1.803810053959e+03 5.799878009411e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221140826 LenY= 3221100385 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. -0.0000 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -386.278127558832 -386.338501000009 -0.060373441177 -386.421805272167 -0.083304272159 -386.435901250874 -0.014095978707 -386.439619808835 -0.003718557961 -386.443043027573 -0.003423218738 -386.444078941487 -0.001035913913 -386.445109136040 -0.001030194553 -386.445859957110 -0.000750821070 -386.446365791724 -0.000505834613 -386.446723107828 -0.000357316105 -386.446881294571 -0.000158186743 -386.446938967003 -0.000057672432 -386.446947544649 -0.000008577646 -386.446949338668 -0.000001794019 -386.447021280702 -0.000071942034 -386.447021641481 -0.000000360779 -386.447021729055 -0.000000087574 -386.447021768944 -0.000000039889 -386.447021828561 -0.000000059617 -386.447021842204 -0.000000013644 -386.447021844755 -0.000000002550 -386.447021845418 -0.000000000664 -386.447021845782 -0.000000000364 -386.447021845949 -0.000000000167 -386.447021846052 -0.000000000103 -386.447021846199 -0.000000000148 -386.447021846378 -0.000000000179 -386.447021846510 -0.000000000132 -386.447021846541 -0.000000000031 -386.447021846544 -0.000000000004 -386.447021847 31 -0.0000 3.819521627227e+02 -1.802196187566e+03 5.791758565580e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221140826 LenY= 3221100385 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. -0.0000 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -386.276437231964 -386.337814276284 -0.061377044321 -386.422309226739 -0.084494950455 -386.436369583690 -0.014060356951 -386.440012216675 -0.003642632986 -386.443297811694 -0.003285595019 -386.444308451081 -0.001010639387 -386.445311143840 -0.001002692759 -386.446059992322 -0.000748848482 -386.446586013811 -0.000526021489 -386.446948150358 -0.000362136547 -386.447107593665 -0.000159443308 -386.447164695522 -0.000057101857 -386.447174938623 -0.000010243101 -386.447176544186 -0.000001605563 -386.447254351476 -0.000077807289 -386.447254667113 -0.000000315637 -386.447254725227 -0.000000058114 -386.447254754346 -0.000000029119 -386.447254791476 -0.000000037130 -386.447254815304 -0.000000023828 -386.447254819776 -0.000000004472 -386.447254820414 -0.000000000638 -386.447254820759 -0.000000000345 -386.447254820898 -0.000000000139 -386.447254820963 -0.000000000066 -386.447254821050 -0.000000000087 -386.447254821164 -0.000000000114 -386.447254821289 -0.000000000124 -386.447254821307 -0.000000000018 -386.447254821307 -0.000000000001 -386.447254821 31 -0.0000 3.819510930565e+02 -1.800545403464e+03 5.783475926359e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221140826 LenY= 3221100385 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. -0.0000 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -386.275008861094 -386.337285278221 -0.062276417126 -386.422877895732 -0.085592617511 -386.436832682852 -0.013954787120 -386.440395840945 -0.003563158093 -386.443553602592 -0.003157761647 -386.444543804442 -0.000990201850 -386.445528102773 -0.000984298330 -386.446286573683 -0.000758470910 -386.446820479924 -0.000533906241 -386.447166867805 -0.000346387881 -386.447334062593 -0.000167194789 -386.447393440023 -0.000059377429 -386.447405729399 -0.000012289376 -386.447407502194 -0.000001772795 -386.447493630601 -0.000086128407 -386.447493967575 -0.000000336973 -386.447494024253 -0.000000056679 -386.447494075032 -0.000000050779 -386.447494116029 -0.000000040997 -386.447494149137 -0.000000033108 -386.447494154794 -0.000000005657 -386.447494155739 -0.000000000946 -386.447494156291 -0.000000000552 -386.447494156582 -0.000000000290 -386.447494156752 -0.000000000170 -386.447494157000 -0.000000000248 -386.447494157357 -0.000000000357 -386.447494157593 -0.000000000236 -386.447494157609 -0.000000000016 -386.447494157612 -0.000000000002 -386.447494158 31 -0.0000 3.819523135807e+02 -1.798937554022e+03 5.775393146629e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221140826 LenY= 3221100385 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. -0.0000 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -386.273498095994 -386.336751456952 -0.063253360958 -386.423394959552 -0.086643502600 -386.437304509888 -0.013909550336 -386.440795561935 -0.003491052047 -386.443841519203 -0.003045957269 -386.444811567940 -0.000970048736 -386.445757195460 -0.000945627520 -386.446505099563 -0.000747904103 -386.447033524604 -0.000528425041 -386.447392616108 -0.000359091503 -386.447566102412 -0.000173486304 -386.447624497054 -0.000058394642 -386.447638569661 -0.000014072607 -386.447640395521 -0.000001825860 -386.447731017397 -0.000090621876 -386.447731339066 -0.000000321669 -386.447731405888 -0.000000066822 -386.447731437830 -0.000000031942 -386.447731479017 -0.000000041187 -386.447731507913 -0.000000028896 -386.447731512473 -0.000000004559 -386.447731513325 -0.000000000852 -386.447731513932 -0.000000000607 -386.447731514235 -0.000000000303 -386.447731514427 -0.000000000192 -386.447731514822 -0.000000000395 -386.447731515288 -0.000000000466 -386.447731515459 -0.000000000172 -386.447731515470 -0.000000000011 -386.447731515469 0.000000000001 -386.447731515 31 -0.0000 3.819477229830e+02 -1.797238155326e+03 5.766901737170e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221140826 LenY= 3221100385 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. -0.0000 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -386.291725082567 -386.346059956314 -0.054334873747 -386.421658979584 -0.075599023269 -386.434483802688 -0.012824823104 -386.438230695267 -0.003746892579 -386.442162883408 -0.003932188141 -386.443447129374 -0.001284245966 -386.444702437108 -0.001255307734 -386.445647359332 -0.000944922224 -386.445970984468 -0.000323625137 -386.446250204318 -0.000279219849 -386.446382963821 -0.000132759503 -386.446417176981 -0.000034213161 -386.446422157497 -0.000004980516 -386.446423307803 -0.000001150306 -386.446485387618 -0.000062079815 -386.446485728304 -0.000000340686 -386.446485788873 -0.000000060569 -386.446485814815 -0.000000025942 -386.446485856083 -0.000000041268 -386.446485866232 -0.000000010149 -386.446485869026 -0.000000002794 -386.446485869590 -0.000000000564 -386.446485870031 -0.000000000440 -386.446485870330 -0.000000000299 -386.446485870511 -0.000000000181 -386.446485870721 -0.000000000211 -386.446485870895 -0.000000000173 -386.446485870972 -0.000000000078 -386.446485870983 -0.000000000010 -386.446485870983 0.000000000000 -386.446485871 31 -0.0000 3.819280149828e+02 -1.809855241635e+03 5.830486265312e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221140826 LenY= 3221100385 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. -0.0000 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -386.294858452756 -386.348245972367 -0.053387519611 -386.422291856356 -0.074045883989 -386.434739581008 -0.012447724652 -386.438371294352 -0.003631713344 -386.442228234974 -0.003856940621 -386.443580863869 -0.001352628896 -386.444831038949 -0.001250175080 -386.445779741333 -0.000948702383 -386.446181038746 -0.000401297413 -386.446446179485 -0.000265140739 -386.446588209016 -0.000142029531 -386.446634202033 -0.000045993017 -386.446643081388 -0.000008879355 -386.446644286156 -0.000001204768 -386.446689739012 -0.000045452856 -386.446690101062 -0.000000362050 -386.446690160854 -0.000000059792 -386.446690187456 -0.000000026602 -386.446690220759 -0.000000033303 -386.446690239882 -0.000000019122 -386.446690244486 -0.000000004605 -386.446690245318 -0.000000000832 -386.446690245777 -0.000000000459 -386.446690246124 -0.000000000347 -386.446690246330 -0.000000000206 -386.446690246513 -0.000000000183 -386.446690246692 -0.000000000179 -386.446690246777 -0.000000000085 -386.446690246797 -0.000000000020 -386.446690246801 -0.000000000003 -386.446690247 31 -0.0000 3.819191025497e+02 -1.811282423513e+03 5.837748238708e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221140826 LenY= 3221100385 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. -0.0000 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -386.298364446728 -386.350925113634 -0.052560666906 -386.423132304011 -0.072207190377 -386.435401459807 -0.012269155796 -386.438859504753 -0.003458044946 -386.442501917727 -0.003642412975 -386.443895461223 -0.001393543496 -386.445112290585 -0.001216829361 -386.446098622091 -0.000986331507 -386.446580587553 -0.000481965462 -386.446862928038 -0.000282340485 -386.447006586581 -0.000143658543 -386.447054454678 -0.000047868097 -386.447066031031 -0.000011576353 -386.447067470441 -0.000001439409 -386.447108756327 -0.000041285887 -386.447109101839 -0.000000345511 -386.447109157240 -0.000000055401 -386.447109192769 -0.000000035529 -386.447109221901 -0.000000029132 -386.447109250594 -0.000000028693 -386.447109255769 -0.000000005175 -386.447109256382 -0.000000000613 -386.447109256652 -0.000000000270 -386.447109256771 -0.000000000119 -386.447109256810 -0.000000000039 -386.447109256834 -0.000000000024 -386.447109256851 -0.000000000016 -386.447109256871 -0.000000000020 -386.447109256893 -0.000000000022 -386.447109256901 -0.000000000007 -386.447109256902 -0.000000000001 -386.447109257 32 -0.0000 3.819062890949e+02 -1.812567442616e+03 5.844332054162e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221140826 LenY= 3221100385 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. -0.0000 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -386.301902320637 -386.353885562331 -0.051983241694 -386.423983193165 -0.070097630834 -386.436558078810 -0.012574885645 -386.439776355721 -0.003218276911 -386.443111313672 -0.003334957951 -386.444496707840 -0.001385394167 -386.445657657775 -0.001160949936 -386.446707991090 -0.001050333315 -386.447220071851 -0.000512080761 -386.447523184529 -0.000303112678 -386.447673392401 -0.000150207872 -386.447723981964 -0.000050589564 -386.447739275707 -0.000015293743 -386.447741050794 -0.000001775087 -386.447794755028 -0.000053704234 -386.447795114321 -0.000000359293 -386.447795162885 -0.000000048564 -386.447795221748 -0.000000058863 -386.447795252290 -0.000000030542 -386.447795283198 -0.000000030908 -386.447795289105 -0.000000005907 -386.447795290304 -0.000000001199 -386.447795290696 -0.000000000392 -386.447795290848 -0.000000000152 -386.447795290922 -0.000000000074 -386.447795290987 -0.000000000065 -386.447795291042 -0.000000000055 -386.447795291091 -0.000000000049 -386.447795291120 -0.000000000029 -386.447795291127 -0.000000000007 -386.447795291132 -0.000000000005 -386.447795291 32 -0.0000 3.818913443066e+02 -1.813749748995e+03 5.850418981287e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221140826 LenY= 3221100385 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. -0.0000 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -386.305221006826 -386.356894987677 -0.051673980851 -386.424663858148 -0.067768870471 -386.438277455808 -0.013613597660 -386.441199404067 -0.002921948259 -386.444127865456 -0.002928461389 -386.445474554134 -0.001346688678 -386.446545022856 -0.001070468722 -386.447613111562 -0.001068088706 -386.448142015768 -0.000528904206 -386.448467062341 -0.000325046573 -386.448639195437 -0.000172133095 -386.448700430682 -0.000061235245 -386.448725287791 -0.000024857110 -386.448727878763 -0.000002590971 -386.448789948698 -0.000062069936 -386.448790315280 -0.000000366581 -386.448790376612 -0.000000061332 -386.448790472544 -0.000000095932 -386.448790506007 -0.000000033463 -386.448790543208 -0.000000037201 -386.448790551376 -0.000000008168 -386.448790554732 -0.000000003356 -386.448790556142 -0.000000001410 -386.448790556912 -0.000000000771 -386.448790557647 -0.000000000735 -386.448790558701 -0.000000001054 -386.448790559354 -0.000000000653 -386.448790559546 -0.000000000191 -386.448790559587 -0.000000000041 -386.448790559585 0.000000000002 -386.448790559589 -0.000000000004 -386.448790560 32 -0.0000 3.818754065060e+02 -1.814887446601e+03 5.856286494086e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221140826 LenY= 3221100385 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. -0.0000 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -386.308539358513 -386.359983354283 -0.051443995770 -386.425242036979 -0.065258682696 -386.440641665128 -0.015399628149 -386.443293094458 -0.002651429330 -386.445680084722 -0.002386990264 -386.446898352578 -0.001218267856 -386.447826250587 -0.000927898009 -386.448824799517 -0.000998548930 -386.449371775406 -0.000546975890 -386.449720209386 -0.000348433980 -386.449925049936 -0.000204840550 -386.450008894031 -0.000083844095 -386.450059279755 -0.000050385725 -386.450066002859 -0.000006723103 -386.450066704757 -0.000000701899 -386.450132102124 -0.000065397367 -386.450132429238 -0.000000327114 -386.450132447500 -0.000000018262 -386.450132518362 -0.000000070863 -386.450132530740 -0.000000012378 -386.450132546266 -0.000000015526 -386.450132553183 -0.000000006917 -386.450132557004 -0.000000003821 -386.450132559127 -0.000000002123 -386.450132560969 -0.000000001842 -386.450132562996 -0.000000002027 -386.450132565735 -0.000000002739 -386.450132566700 -0.000000000965 -386.450132566908 -0.000000000208 -386.450132566937 -0.000000000029 -386.450132566939 -0.000000000003 -386.450132567 32 -0.0000 3.818592748471e+02 -1.815994095901e+03 5.861997369626e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221140826 LenY= 3221100385 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. -0.0000 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -386.312130733125 -386.363193968092 -0.051063234967 -386.425903646846 -0.062709678755 -386.443684141020 -0.017780494174 -386.446146416604 -0.002462275584 -386.447966020758 -0.001819604154 -386.448917926812 -0.000951906054 -386.449612791482 -0.000694864670 -386.450428346162 -0.000815554680 -386.450973838667 -0.000545492505 -386.451315888910 -0.000342050243 -386.451521888094 -0.000205999183 -386.451632659712 -0.000110771618 -386.451727277698 -0.000094617986 -386.451745800390 -0.000018522692 -386.451752253962 -0.000006453572 -386.451753146252 -0.000000892290 -386.451826055891 -0.000072909639 -386.451826385415 -0.000000329524 -386.451826382146 0.000000003269 -386.451826405617 -0.000000023471 -386.451826407126 -0.000000001509 -386.451826408013 -0.000000000887 -386.451826408987 -0.000000000974 -386.451826409918 -0.000000000931 -386.451826410677 -0.000000000758 -386.451826411680 -0.000000001004 -386.451826413266 -0.000000001586 -386.451826414580 -0.000000001313 -386.451826415122 -0.000000000542 -386.451826415334 -0.000000000212 -386.451826415372 -0.000000000039 -386.451826415379 -0.000000000007 -386.451826415383 -0.000000000004 -386.451826415 34 -0.0000 3.818444159650e+02 -1.817096731170e+03 5.867677299777e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221140826 LenY= 3221100385 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. -0.0000 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -386.316260772966 -386.366593999249 -0.050333226283 -386.426864688167 -0.060270688918 -386.447356411433 -0.020491723266 -386.449710400275 -0.002353988842 -386.451048252953 -0.001337852678 -386.451677067881 -0.000628814928 -386.452097257550 -0.000420189669 -386.452609355124 -0.000512097574 -386.453078354132 -0.000468999008 -386.453365720022 -0.000287365890 -386.453504177776 -0.000138457754 -386.453601844864 -0.000097667088 -386.453690596794 -0.000088751930 -386.453716442545 -0.000025845750 -386.453735178494 -0.000018735950 -386.453742836756 -0.000007658262 -386.453747378251 -0.000004541494 -386.453748474747 -0.000001096497 -386.453753360520 -0.000004885773 -386.453758973219 -0.000005612699 -386.453837423075 -0.000078449856 -386.453837643306 -0.000000220231 -386.453837757360 -0.000000114054 -386.453837842561 -0.000000085201 -386.453837851781 -0.000000009219 -386.453837865170 -0.000000013389 -386.453837880722 -0.000000015552 -386.453837905791 -0.000000025069 -386.453837957826 -0.000000052035 -386.453838049096 -0.000000091270 -386.453838177864 -0.000000128768 -386.453838315127 -0.000000137263 -386.453838402158 -0.000000087030 -386.453838420833 -0.000000018675 -386.453838422153 -0.000000001321 -386.453838422192 -0.000000000039 -386.453838422196 -0.000000000004 -386.453838422 38 0.0000 3.818325457208e+02 -1.818232096621e+03 5.873499131173e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221140826 LenY= 3221100385 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 0.0000 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -386.321138783252 -386.370302095459 -0.049163312207 -386.428293121470 -0.057991026011 -386.451557666659 -0.023264545189 -386.453860905808 -0.002303239149 -386.454850234231 -0.000989328423 -386.455203676364 -0.000353442133 -386.455404715141 -0.000201038777 -386.455629275050 -0.000224559909 -386.455899320982 -0.000270045932 -386.456080768470 -0.000181447488 -386.456142420706 -0.000061652236 -386.456178504203 -0.000036083498 -386.456205076961 -0.000026572758 -386.456211697438 -0.000006620477 -386.456212407711 -0.000000710274 -386.456292713338 -0.000080305627 -386.456293031050 -0.000000317712 -386.456293040447 -0.000000009396 -386.456293051177 -0.000000010730 -386.456293053979 -0.000000002802 -386.456293056040 -0.000000002061 -386.456293058096 -0.000000002056 -386.456293059738 -0.000000001643 -386.456293061606 -0.000000001868 -386.456293063432 -0.000000001826 -386.456293065097 -0.000000001665 -386.456293067137 -0.000000002040 -386.456293069077 -0.000000001940 -386.456293069614 -0.000000000537 -386.456293069660 -0.000000000046 -386.456293069663 -0.000000000003 -386.456293069663 0.000000000000 -386.456293070 33 0.1433 3.818433209943e+02 -1.819447546019e+03 5.879562568131e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221140826 LenY= 3221100385 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 0.1433 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -386.331284026694 -386.377883328225 -0.046599301532 -386.432046716288 -0.054163388063 -386.457537495415 -0.025490779127 -386.459681933126 -0.002144437711 -386.460394350901 -0.000712417776 -386.460516392063 -0.000122041162 -386.460553885107 -0.000037493044 -386.460580500036 -0.000026614929 -386.460606018122 -0.000025518086 -386.460627288072 -0.000021269950 -386.460634349611 -0.000007061539 -386.460636733495 -0.000002383884 -386.460638493555 -0.000001760060 -386.460639510606 -0.000001017051 -386.460709408420 -0.000069897814 -386.460709713964 -0.000000305544 -386.460709722192 -0.000000008228 -386.460709733711 -0.000000011519 -386.460709737370 -0.000000003659 -386.460709739983 -0.000000002613 -386.460709743453 -0.000000003470 -386.460709745594 -0.000000002141 -386.460709747159 -0.000000001565 -386.460709747697 -0.000000000538 -386.460709747866 -0.000000000168 -386.460709747969 -0.000000000104 -386.460709748003 -0.000000000033 -386.460709748011 -0.000000000009 -386.460709748014 -0.000000000002 -386.460709748 30 0.4504 3.818855527218e+02 -1.820324395959e+03 5.883656000476e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221140826 LenY= 3221100385 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 0.4504 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -386.343810139450 -386.387482608847 -0.043672469397 -386.437676249749 -0.050193640902 -386.464682269706 -0.027006019957 -386.466685706760 -0.002003437054 -386.467434358756 -0.000748651996 -386.467552300216 -0.000117941460 -386.467593932746 -0.000041632529 -386.467631317408 -0.000037384662 -386.467658443344 -0.000027125936 -386.467676892032 -0.000018448688 -386.467680120606 -0.000003228574 -386.467734436241 -0.000054315635 -386.467734770209 -0.000000333968 -386.467734799139 -0.000000028929 -386.467734811043 -0.000000011905 -386.467734825795 -0.000000014751 -386.467734833321 -0.000000007527 -386.467734840610 -0.000000007289 -386.467734841719 -0.000000001109 -386.467734841881 -0.000000000162 -386.467734841956 -0.000000000074 -386.467734841990 -0.000000000034 -386.467734842003 -0.000000000013 -386.467734842011 -0.000000000009 -386.467734842018 -0.000000000006 -386.467734842 26 0.6927 3.819264080260e+02 -1.820657525824e+03 5.884992728586e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221140826 LenY= 3221100385 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 0.6927 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -386.355784647206 -386.396932799567 -0.041148152361 -386.444212308161 -0.047279508594 -386.472212367524 -0.028000059363 -386.474228196006 -0.002015828482 -386.475322380950 -0.001094184944 -386.475615709615 -0.000293328665 -386.475783461170 -0.000167751554 -386.475930086863 -0.000146625694 -386.475969654398 -0.000039567535 -386.475974781337 -0.000005126939 -386.475975553640 -0.000000772304 -386.476011526249 -0.000035972608 -386.476011941125 -0.000000414877 -386.476012013261 -0.000000072135 -386.476012043969 -0.000000030709 -386.476012088998 -0.000000045029 -386.476012107113 -0.000000018115 -386.476012109920 -0.000000002807 -386.476012110251 -0.000000000331 -386.476012110340 -0.000000000088 -386.476012110405 -0.000000000065 -386.476012110441 -0.000000000037 -386.476012110445 -0.000000000004 -386.476012110448 -0.000000000003 -386.476012110 25 0.8227 3.819477202644e+02 -1.820800297589e+03 5.885521623620e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221140826 LenY= 3221100385 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 0.8227 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -386.366618506935 -386.405866768775 -0.039248261840 -386.451559482753 -0.045692713978 -386.479631350171 -0.028071867417 -386.481766627049 -0.002135276879 -386.483267561183 -0.001500934134 -386.483722401831 -0.000454840648 -386.483962239208 -0.000239837377 -386.484071945420 -0.000109706212 -386.484083983536 -0.000012038116 -386.484086637354 -0.000002653818 -386.484087953123 -0.000001315769 -386.484108814816 -0.000020861693 -386.484109282687 -0.000000467870 -386.484109386329 -0.000000103643 -386.484109434343 -0.000000048013 -386.484109506599 -0.000000072256 -386.484109535467 -0.000000028868 -386.484109541128 -0.000000005661 -386.484109541970 -0.000000000843 -386.484109542281 -0.000000000310 -386.484109542431 -0.000000000150 -386.484109542458 -0.000000000027 -386.484109542464 -0.000000000006 -386.484109542 24 0.8930 3.819643480763e+02 -1.821000852514e+03 5.886391951331e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221140826 LenY= 3221100385 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 0.8930 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -386.376177750765 -386.414217067155 -0.038039316390 -386.459653838425 -0.045436771270 -386.486418986049 -0.026765147624 -386.488692577835 -0.002273591786 -386.490409882573 -0.001717304738 -386.490882767227 -0.000472884654 -386.491061593128 -0.000178825901 -386.491120634402 -0.000059041274 -386.491126915604 -0.000006281202 -386.491129534588 -0.000002618984 -386.491131175935 -0.000001641346 -386.491140598303 -0.000009422369 -386.491140917314 -0.000000319011 -386.491140948652 -0.000000031338 -386.491140984707 -0.000000036055 -386.491141001969 -0.000000017262 -386.491141013652 -0.000000011683 -386.491141018464 -0.000000004812 -386.491141019071 -0.000000000607 -386.491141019222 -0.000000000151 -386.491141019266 -0.000000000044 -386.491141019276 -0.000000000010 -386.491141019279 -0.000000000003 -386.491141019 24 0.9333 3.819862316429e+02 -1.821358127156e+03 5.888029243876e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221140826 LenY= 3221100385 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 0.9333 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -386.384315407578 -386.421771487293 -0.037456079716 -386.468070881556 -0.046299394263 -386.492056335746 -0.023985454190 -386.494441959595 -0.002385623849 -386.496099922697 -0.001657963101 -386.496471870330 -0.000371947634 -386.496579162797 -0.000107292467 -386.496615586800 -0.000036424003 -386.496621432606 -0.000005845806 -386.496624109764 -0.000002677158 -386.496626234079 -0.000002124315 -386.496634392592 -0.000008158513 -386.496634674225 -0.000000281633 -386.496634697224 -0.000000022999 -386.496634710495 -0.000000013271 -386.496634719250 -0.000000008755 -386.496634724799 -0.000000005550 -386.496634728064 -0.000000003265 -386.496634728596 -0.000000000531 -386.496634728723 -0.000000000128 -386.496634728747 -0.000000000024 -386.496634728753 -0.000000000006 -386.496634728752 0.000000000001 -386.496634729 24 0.9573 3.820196274604e+02 -1.821894599664e+03 5.890506810124e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221140826 LenY= 3221100385 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 0.9573 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -386.390896358996 -386.428202126517 -0.037305767521 -386.475961373066 -0.047759246549 -386.496358782516 -0.020397409450 -386.498683643069 -0.002324860553 -386.500089039293 -0.001405396224 -386.500345473164 -0.000256433871 -386.500411980530 -0.000066507366 -386.500436879585 -0.000024899055 -386.500442608953 -0.000005729368 -386.500445593477 -0.000002984525 -386.500447843567 -0.000002250090 -386.500462477465 -0.000014633898 -386.500462715791 -0.000000238326 -386.500462728153 -0.000000012362 -386.500462734498 -0.000000006345 -386.500462737620 -0.000000003122 -386.500462739369 -0.000000001749 -386.500462740762 -0.000000001393 -386.500462741126 -0.000000000364 -386.500462741195 -0.000000000068 -386.500462741201 -0.000000000006 -386.500462741202 -0.000000000001 -386.500462741 23 0.9717 3.820647988195e+02 -1.822562915008e+03 5.893585641772e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221140826 LenY= 3221100385 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 0.9717 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -386.395651910984 -386.432984995224 -0.037333084240 -386.482160874079 -0.049175878854 -386.499221391957 -0.017060517879 -386.501391572184 -0.002170180227 -386.502534295464 -0.001142723280 -386.502711148720 -0.000176853256 -386.502757689385 -0.000046540665 -386.502776280568 -0.000018591184 -386.502781782727 -0.000005502159 -386.502784859701 -0.000003076973 -386.502786828837 -0.000001969136 -386.502807000417 -0.000020171580 -386.502807230230 -0.000000229814 -386.502807239929 -0.000000009698 -386.502807244872 -0.000000004943 -386.502807246468 -0.000000001597 -386.502807247237 -0.000000000769 -386.502807247898 -0.000000000661 -386.502807248168 -0.000000000269 -386.502807248233 -0.000000000065 -386.502807248246 -0.000000000013 -386.502807248241 0.000000000005 -386.502807248 23 0.9799 3.821149894638e+02 -1.823103123445e+03 5.896017787638e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221140826 LenY= 3221100385 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 0.9799 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -386.398844246920 -386.436106494165 -0.037262247244 -386.485831141130 -0.049724646965 -386.500874809109 -0.015043667979 -386.502909083780 -0.002034274672 -386.503882420892 -0.000973337112 -386.504019486408 -0.000137065516 -386.504056931557 -0.000037445149 -386.504072608418 -0.000015676861 -386.504077976264 -0.000005367846 -386.504081118084 -0.000003141820 -386.504082866890 -0.000001748806 -386.504103793973 -0.000020927083 -386.504104019572 -0.000000225598 -386.504104028376 -0.000000008804 -386.504104032502 -0.000000004126 -386.504104033689 -0.000000001187 -386.504104034197 -0.000000000508 -386.504104034568 -0.000000000371 -386.504104034769 -0.000000000200 -386.504104034834 -0.000000000065 -386.504104034843 -0.000000000009 -386.504104034845 -0.000000000002 -386.504104035 23 0.9846 3.821464736165e+02 -1.823183670203e+03 5.896238393314e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221140826 LenY= 3221100385 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 0.9846 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -386.397862494415 -386.435105718883 -0.037243224468 -386.485900988825 -0.050795269942 -386.500898159733 -0.014997170908 -386.503068834378 -0.002170674645 -386.504085602930 -0.001016768552 -386.504222560747 -0.000136957817 -386.504260493733 -0.000037932985 -386.504275664420 -0.000015170688 -386.504280948507 -0.000005284087 -386.504283908460 -0.000002959953 -386.504285595462 -0.000001687002 -386.504315311952 -0.000029716490 -386.504315534791 -0.000000222839 -386.504315542890 -0.000000008098 -386.504315546801 -0.000000003912 -386.504315547929 -0.000000001127 -386.504315548430 -0.000000000502 -386.504315548821 -0.000000000390 -386.504315549023 -0.000000000202 -386.504315549083 -0.000000000060 -386.504315549088 -0.000000000005 -386.504315549094 -0.000000000005 -386.504315549 23 0.9848 3.821401228987e+02 -1.822406102010e+03 5.892568524336e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221140826 LenY= 3221100385 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 0.9848 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -386.398714325961 -386.435671470603 -0.036957144642 -386.486269312304 -0.050597841701 -386.501791296682 -0.015521984377 -386.504061791989 -0.002270495307 -386.505100054896 -0.001038262907 -386.505237569220 -0.000137514323 -386.505274811307 -0.000037242088 -386.505290156608 -0.000015345301 -386.505295654420 -0.000005497813 -386.505298891691 -0.000003237271 -386.505300692861 -0.000001801170 -386.505329910048 -0.000029217187 -386.505330165598 -0.000000255550 -386.505330176134 -0.000000010536 -386.505330180317 -0.000000004183 -386.505330181698 -0.000000001381 -386.505330182243 -0.000000000545 -386.505330182591 -0.000000000348 -386.505330182805 -0.000000000214 -386.505330182887 -0.000000000082 -386.505330182893 -0.000000000007 -386.505330182901 -0.000000000008 -386.505330183 23 0.9884 3.821271045821e+02 -1.821934393128e+03 5.890258552615e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221140826 LenY= 3221100385 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 0.9884 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -386.398085892937 -386.435254634194 -0.037168741257 -386.486149070689 -0.050894436495 -386.502176297974 -0.016027227285 -386.504520342127 -0.002344044153 -386.505633076736 -0.001112734609 -386.505780948356 -0.000147871619 -386.505820836431 -0.000039888076 -386.505836758343 -0.000015921912 -386.505842135693 -0.000005377350 -386.505845177258 -0.000003041565 -386.505846972358 -0.000001795100 -386.505879159754 -0.000032187396 -386.505879407120 -0.000000247366 -386.505879416703 -0.000000009583 -386.505879421160 -0.000000004457 -386.505879422439 -0.000000001280 -386.505879423072 -0.000000000633 -386.505879423489 -0.000000000417 -386.505879423735 -0.000000000246 -386.505879423809 -0.000000000074 -386.505879423819 -0.000000000010 -386.505879423822 -0.000000000003 -386.505879424 23 0.9858 3.821382336865e+02 -1.821516911076e+03 5.888172107327e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221140826 LenY= 3221100385 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 0.9858 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -386.398420567985 -386.435017747440 -0.036597179454 -386.485428340148 -0.050410592708 -386.502582068421 -0.017153728273 -386.505112380171 -0.002530311750 -386.506278977866 -0.001166597694 -386.506432036702 -0.000153058837 -386.506472486719 -0.000040450017 -386.506488763520 -0.000016276801 -386.506494418334 -0.000005654814 -386.506497697745 -0.000003279411 -386.506499647161 -0.000001949416 -386.506557575401 -0.000057928240 -386.506557849864 -0.000000274463 -386.506557860872 -0.000000011008 -386.506557865486 -0.000000004614 -386.506557866879 -0.000000001394 -386.506557867617 -0.000000000738 -386.506557868063 -0.000000000446 -386.506557868335 -0.000000000272 -386.506557868420 -0.000000000085 -386.506557868432 -0.000000000012 -386.506557868437 -0.000000000005 -386.506557868 23 0.9888 3.820826592065e+02 -1.820432139974e+03 5.883133928474e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221140826 LenY= 3221100385 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 0.9888 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -386.398114332016 -386.434709708892 -0.036595376876 -386.485618131031 -0.050908422139 -386.503043574735 -0.017425443704 -386.505700067124 -0.002656492388 -386.506911884987 -0.001211817864 -386.507064954311 -0.000153069324 -386.507105371120 -0.000040416809 -386.507121451995 -0.000016080875 -386.507127115124 -0.000005663128 -386.507130341624 -0.000003226500 -386.507132259060 -0.000001917437 -386.507185345225 -0.000053086165 -386.507185618411 -0.000000273187 -386.507185629464 -0.000000011053 -386.507185634397 -0.000000004932 -386.507185635800 -0.000000001403 -386.507185636570 -0.000000000771 -386.507185637013 -0.000000000442 -386.507185637286 -0.000000000273 -386.507185637370 -0.000000000085 -386.507185637387 -0.000000000017 -386.507185637389 -0.000000000001 -386.507185637 23 0.9901 3.820920994910e+02 -1.819695570930e+03 5.879444232792e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221140826 LenY= 3221100385 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 0.9901 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -386.397853892016 -386.434004340106 -0.036150448090 -386.484354881143 -0.050350541037 -386.503169922572 -0.018815041429 -386.506042476528 -0.002872553956 -386.507355887929 -0.001313411401 -386.507521069177 -0.000165181248 -386.507563783027 -0.000042713850 -386.507580705830 -0.000016922803 -386.507586599412 -0.000005893582 -386.507589960441 -0.000003361029 -386.507592031835 -0.000002071394 -386.507636309531 -0.000044277696 -386.507636584415 -0.000000274884 -386.507636595591 -0.000000011176 -386.507636600737 -0.000000005146 -386.507636602301 -0.000000001564 -386.507636603153 -0.000000000852 -386.507636603695 -0.000000000542 -386.507636603980 -0.000000000285 -386.507636604076 -0.000000000096 -386.507636604091 -0.000000000016 -386.507636604096 -0.000000000005 -386.507636604 23 0.9917 3.820597745023e+02 -1.818840934958e+03 5.875401821321e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221140826 LenY= 3221100385 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 0.9917 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -386.397724603757 -386.433725223079 -0.036000619322 -386.484498107913 -0.050772884834 -386.503392007148 -0.018893899235 -386.506407049066 -0.003015041918 -386.507737853393 -0.001330804327 -386.507896818495 -0.000158965102 -386.507938315033 -0.000041496538 -386.507954772881 -0.000016457848 -386.507960703655 -0.000005930774 -386.507964084745 -0.000003381090 -386.507966149088 -0.000002064343 -386.508009972631 -0.000043823543 -386.508010250175 -0.000000277545 -386.508010261655 -0.000000011480 -386.508010266914 -0.000000005259 -386.508010268491 -0.000000001577 -386.508010269311 -0.000000000820 -386.508010269836 -0.000000000525 -386.508010270110 -0.000000000274 -386.508010270204 -0.000000000093 -386.508010270221 -0.000000000018 -386.508010270223 -0.000000000002 -386.508010270 23 0.9940 3.820593439784e+02 -1.818343326267e+03 5.872948841451e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221140826 LenY= 3221100385 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 0.9940 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 (Enter /u/local/apps/gaussian/G16_C02/g16_avx2/l716.exe) 0.000 0.000 0.000 0.000 0.000 0.000 136.520 -3.383 120.385 0.000 -0.003 77.325 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 C C C C H C C H H H C C C H C H H H H H 13 13 13 13 1 13 13 1 1 1 13 13 13 1 13 1 1 1 1 1 0.00264 -0.05478 -0.48909 0.01280 -0.00295 -0.00360 -0.05824 -0.00108 -0.01071 -0.00219 0.03885 -0.03740 -0.03740 -0.00033 0.22145 0.00864 0.02248 0.02248 0.00864 -0.01316 1.48270 -30.79161 -274.91321 7.19568 -6.58335 -2.02287 -32.73476 -2.42223 -23.93042 -4.88618 21.83930 -21.02237 -21.02262 -0.73303 124.47411 19.31132 50.25052 50.25051 19.31120 -29.41832 0.52906 -10.98721 -98.09587 2.56760 -2.34910 -0.72181 -11.68058 -0.86431 -8.53897 -1.74351 7.79281 -7.50130 -7.50140 -0.26156 44.41546 6.89076 17.93064 17.93063 6.89072 -10.49719 0.49458 -10.27098 -91.70118 2.40022 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