Gaussian 16 25-Jun-2025 Gaussian 16 7-Dec-2021 ES64L-G16RevC.02 26 26 (5D, 7F) def2SVP 120.107 0 1 AuxInfo=1/0/N:1;2;3;4;13;14;15;16;18;20;5;6;7;8;9;10;11;12;17;19;21;22;23;24;25;26/rA:26nC0C0C0C0H0H0H0H0H0H0H0H0C0C0C0C0H0C0H0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.5153,.3518,.4534;-3.3839,.4256,.744;-3.4746,-.1932,-.6366;-2.0048,-.6213,-.6383;-1.2736,.036,1.4741;-1.435,1.4133,.2077;-3.7691,1.439,.9098;-3.6168,-.2466,1.5794;-4.2176,-.9956,-.7662;-3.6671,.5713,-1.4049;-1.8769,-1.6556,-.2843;-1.4621,-.5302,-1.5909;.412,.1708,.1636;.9346,-1.084,.3729;1.1321,1.2496,-.2613;2.328,-1.3275,-.1417;.4189,-1.8342,.9817;2.6422,1.2033,-.2653;.6436,2.1395,-.674;3.2049,-.125,.2583;2.3268,-1.4323,-1.2429;2.7454,-2.2614,.2637;3.0698,2.0469,.3045;2.9709,1.362,-1.3103;3.255,-.0914,1.3593;4.237,-.2615,-.1009; /u/local/apps/gaussian/G16_C02/g16_avx2/g16 /u/local/apps/gaussian/G16_C02/g16_avx2/l1.exe "/work/9619157.1.houk_pod_smp.q/Gau-15608.inp" -scrdir="/work/9619157.1.houk_pod_smp.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 C-TS-cyclobutane-allene-fo_tight_redo_irc 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 12 12 12 12 1 1 1 1 1 1 1 1 12 12 12 12 1 12 1 12 1 1 1 1 1 1 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 1 1 1 1 1 1 1 1 0 0 0 0 1 0 1 0 1 1 1 1 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -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 26 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 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. -10.29470 -10.29123 -10.28901 -10.28680 -10.28459 -0.92811 -0.91544 -0.82863 -0.81715 -0.76083 -0.73555 -0.68561 -0.67844 -0.63673 -0.58035 -0.56983 -0.56477 -0.53763 -0.51853 -0.50012 -0.48632 -0.47888 -0.46765 -0.46400 -0.46082 -0.43370 -0.41580 -0.41141 -0.40157 -0.39829 -0.36089 -0.33394 -0.23528 0.01125 0.13171 0.13752 0.15099 0.15831 0.16847 0.17915 0.18128 0.19266 0.20857 0.21109 0.21709 0.22070 0.23029 0.24127 0.24720 0.26111 0.26367 0.27411 0.28828 0.29584 0.30912 0.32597 0.34672 0.36763 0.38466 0.43122 0.47053 0.48778 0.49157 0.51331 0.51967 0.52677 0.53999 0.55433 0.56094 0.58124 0.58714 0.63754 0.64106 0.65245 0.66292 0.66634 0.67180 0.69910 0.70323 0.71652 0.72508 0.73266 0.73407 0.74166 0.75009 0.75180 0.75407 0.76500 0.77014 0.77186 0.77261 0.77930 0.78424 0.78938 0.79671 0.79920 0.80460 0.80977 0.81850 0.83106 0.84259 0.85401 0.86253 0.89344 0.90343 0.93912 0.96010 1.01583 1.04863 1.06412 1.08316 1.11608 1.13736 1.18979 1.20550 1.25531 1.30544 1.32248 1.33277 1.40104 1.41438 1.42090 1.43395 1.45444 1.51417 1.52803 1.54277 1.57143 1.58768 1.63754 1.67754 1.71142 1.74317 1.75797 1.78599 1.79080 1.80721 1.82441 1.82873 1.83501 1.84872 1.85210 1.86430 1.87787 1.87943 1.88954 1.89410 1.90169 1.91420 1.92564 1.93569 1.93648 1.95321 1.96302 1.97951 1.98111 1.98538 2.00326 2.01323 2.03573 2.04669 2.05239 2.07717 2.10061 2.12152 2.14428 2.15553 2.17551 2.19364 2.21571 2.24002 2.26496 2.28886 2.31276 2.32614 2.34203 2.36906 2.38238 2.39408 2.42246 2.45122 2.45559 2.46317 2.49623 2.51043 2.52027 2.55760 2.56502 2.60895 2.64144 2.67461 2.69578 2.71310 2.76582 2.77300 2.79637 2.80341 2.85264 2.90210 2.90780 2.92648 2.95732 2.97186 2.98795 3.00279 3.03467 3.04730 3.07825 3.09296 3.10964 3.13428 3.14145 3.15833 3.22943 3.37260 -10.31423 -10.29462 -10.29426 -10.29403 -10.29378 -10.29175 -10.29124 -10.29102 -10.28950 -10.28469 -0.92838 -0.91198 -0.82733 -0.82429 -0.75795 -0.72675 -0.69604 -0.67649 -0.63187 -0.58554 -0.56600 -0.55935 -0.53691 -0.51843 -0.49937 -0.48805 -0.48273 -0.46686 -0.46235 -0.45505 -0.43664 -0.41836 -0.40683 -0.40063 -0.39743 -0.35121 -0.33481 -0.24780 0.01611 0.13034 0.13485 0.15088 0.15361 0.17194 0.17980 0.18228 0.19289 0.20939 0.21000 0.21676 0.22955 0.23432 0.24295 0.24816 0.26030 0.26381 0.27301 0.29097 0.29556 0.30994 0.32575 0.34359 0.36683 0.38625 0.42936 0.47381 0.48742 0.49105 0.51162 0.52131 0.52745 0.54479 0.55052 0.56368 0.57280 0.59807 0.62800 0.63834 0.65474 0.66134 0.66684 0.67365 0.69695 0.70323 0.71606 0.72207 0.73518 0.73566 0.74100 0.74733 0.75260 0.75361 0.76435 0.77018 0.77169 0.77209 0.78038 0.78549 0.78889 0.79834 0.79998 0.80569 0.81045 0.82041 0.83060 0.84367 0.85416 0.86250 0.89433 0.90328 0.94113 0.96450 1.01845 1.04976 1.06569 1.08387 1.11549 1.13555 1.18883 1.20693 1.25581 1.31152 1.32748 1.33317 1.39880 1.41430 1.42123 1.43603 1.45530 1.51303 1.53137 1.54464 1.56960 1.58719 1.63726 1.67710 1.71649 1.74360 1.75726 1.78810 1.79299 1.80656 1.82388 1.83070 1.83639 1.84959 1.85101 1.86571 1.87242 1.87935 1.88837 1.89117 1.90222 1.91601 1.92726 1.93380 1.94136 1.95442 1.96498 1.97895 1.98091 1.98790 2.00059 2.01338 2.03121 2.04790 2.04982 2.07880 2.09760 2.11544 2.14695 2.15594 2.18238 2.19683 2.21916 2.23610 2.26712 2.28854 2.31034 2.32731 2.33985 2.36219 2.38084 2.39388 2.41830 2.44864 2.45814 2.47061 2.49734 2.51187 2.52699 2.55533 2.56217 2.61255 2.64081 2.67066 2.69994 2.70875 2.76466 2.77485 2.79864 2.80653 2.85146 2.90278 2.90563 2.93267 2.95574 2.97399 2.98934 3.00045 3.03837 3.04753 3.07690 3.09615 3.11115 3.13547 3.14129 3.16159 3.23291 3.37352 0.0539 -0.0920 -0.0875 0.1380 -62.1633 -61.8000 -64.0107 -0.0110 -0.5862 -1.6686 0.4947 0.8580 -1.3527 -0.0110 -0.5862 -1.6686 12.1720 0.9553 -0.7015 -1.2162 -0.9645 -2.3763 -0.0636 -0.9894 0.4148 1.0693 -2372.5177 -398.2163 -204.9468 5.8534 -0.3658 -2.9461 -6.6413 -2.6322 -2.6401 -444.7528 -424.2325 -102.7161 -3.8695 1.1854 0.9621 0 0 0 0 0 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;13;14;15;16;18;20;5;6;7;8;9;10;11;12;17;19;21;22;23;24;25;26/rA:26nC0C0C0C0H0H0H0H0H0H0H0H0C0C0C0C0H0C0H0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.1248,.3345,.3153;-3.9164,.3683,.7743;-3.4602,-.1223,-.5576;-1.9821,-.5743,-.5652;-1.3894,.1666,1.3688;-1.3702,1.3845,.1065;-3.9766,1.4322,1.0012;-4.0634,-.3312,1.6055;-4.0934,-.9601,-.8985;-3.5838,.685,-1.2988;-1.9093,-1.614,-.2052;-1.6002,-.576,-1.5987;.3631,.1523,.1378;.9404,-1.112,.2863;1.1455,1.2446,-.2116;2.3759,-1.3349,-.0681;.3171,-1.9702,.5738;2.6338,1.1701,-.3476;.6608,2.2167,-.3787;3.2166,-.1023,.2725;2.4564,-1.5473,-1.1531;2.7748,-2.2252,.4423;3.0962,2.0621,.1073;2.9044,1.221,-1.4209;3.2363,.0105,1.3696;4.2594,-.2413,-.0516; 0.000000 2.829261 0.000000 2.534704 1.490930 0.000000 1.528449 2.534656 1.545740 0.000000 1.099083 2.603839 2.843049 2.154187 0.000000 1.098310 2.821637 2.660769 2.159329 1.754107 0.000000 3.131775 1.089438 2.261141 3.233838 2.903585 2.756078 0.000000 3.277605 1.096226 2.255270 3.017025 2.730233 3.527540 1.866103 0.000000 3.458509 2.143429 1.104049 2.171926 3.704239 3.731299 3.056982 2.581860 0.000000 2.962221 2.123398 1.102881 2.165560 3.492898 2.713728 2.449970 3.114059 1.768097 0.000000 2.164062 2.986285 2.180614 1.102680 2.432781 3.062539 3.874123 3.092606 2.382966 3.047253 0.000000 2.172190 3.447931 2.179385 1.101866 3.066257 2.608512 4.054600 4.048968 2.618006 2.369599 1.764964 0.000000 1.509524 4.331971 3.895760 2.553849 2.141616 2.126931 4.606168 4.688419 4.708631 4.233905 2.898483 2.720358 0.000000 2.521590 5.100785 4.588816 3.091119 2.869559 3.406438 5.582207 5.233299 5.173517 5.119591 2.934990 3.208569 1.397733 0.000000 2.502007 5.230910 4.816681 3.635235 3.175675 2.539596 5.267066 5.737311 5.725143 4.884798 4.183646 3.574449 1.388253 2.417257 0.000000 3.897306 6.572930 5.980831 4.451687 4.300705 4.632404 7.011025 6.728430 6.533059 6.411930 4.296401 4.327550 2.511061 1.495273 2.861495 0.000000 2.730935 4.840615 4.354694 2.920998 2.847818 3.784169 5.495017 4.789460 4.758159 5.076840 2.385458 3.215572 2.167342 1.099022 3.411461 2.248171 0.000000 3.906991 6.693740 6.233076 4.939283 4.487556 4.035363 6.751673 7.135799 7.077794 6.308622 5.330168 4.747651 2.535234 2.911525 1.496347 2.533704 4.009689 0.000000 2.685653 5.069229 4.741939 3.848319 3.385219 2.247927 4.901594 5.722482 5.741445 4.605408 4.616264 3.794646 2.148758 3.405913 1.099007 3.956220 4.307649 2.233556 0.000000 4.363584 7.166117 6.728293 5.286886 4.742255 4.824671 7.391106 7.404528 7.452687 7.023894 5.365453 5.189145 2.868016 2.490123 2.517573 1.530406 3.462243 1.530773 3.511970 0.000000 4.303796 6.927997 6.114878 4.581750 4.907870 4.982501 7.409587 7.183010 6.580928 6.441161 4.467868 4.194935 2.989480 2.135316 3.224796 1.108579 2.781706 2.839825 4.241603 2.167591 0.000000 4.666424 7.183922 6.655659 5.135025 4.890735 5.506736 7.698741 7.190297 7.111232 7.206450 4.767931 5.101571 3.400212 2.151429 3.888641 1.101017 2.474393 3.488802 4.987304 2.174996 1.762499 0.000000 4.565587 7.244993 6.942620 5.761220 5.030317 4.517495 7.156835 7.696190 7.863468 6.963887 6.218191 5.650236 3.334359 3.841106 2.138999 3.476970 4.919427 1.102887 2.488147 2.174075 3.876300 4.312368 0.000000 4.475996 7.215880 6.561854 5.275700 5.227791 4.542228 7.297871 7.753533 7.348344 6.511450 5.717207 4.852991 3.166974 3.494898 2.134594 2.939762 4.566951 1.108063 2.666605 2.171721 2.817093 3.919783 1.754799 0.000000 4.498491 7.186373 6.969639 5.596199 4.628318 4.970298 7.360972 7.311482 7.733716 7.354597 5.621045 5.704963 3.129360 2.775755 2.897430 2.148817 3.616410 2.157896 3.815400 1.103045 3.065823 2.463960 2.412980 3.059816 0.000000 5.427381 8.240020 7.737144 6.271459 5.838877 5.861866 8.470042 8.486606 8.426299 7.995644 6.321429 6.069614 3.920732 3.447898 3.454020 2.178050 4.349962 2.173136 4.370212 1.100832 2.483920 2.526593 2.585409 2.418605 1.769172 0.000000 3.4627168 0.5851302 0.5396401 Grimme-D2 -0.0171151759 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= 230 230 230 230 230 MxSgAt= 26 MxSgA2= 26. 0 forward 120.107 0 1 AuxInfo=1/0/N:1;2;3;4;13;14;15;16;18;20;5;6;7;8;9;10;11;12;17;19;21;22;23;24;25;26/rA:26nC0C0C0C0H0H0H0H0H0H0H0H0C0C0C0C0H0C0H0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.5153,.3518,.4534;-3.3839,.4256,.744;-3.4746,-.1932,-.6366;-2.0048,-.6213,-.6383;-1.2736,.036,1.4741;-1.435,1.4133,.2077;-3.7691,1.439,.9098;-3.6168,-.2466,1.5794;-4.2176,-.9956,-.7662;-3.6671,.5713,-1.4049;-1.8769,-1.6556,-.2843;-1.4621,-.5302,-1.5909;.412,.1708,.1636;.9346,-1.084,.3729;1.1321,1.2496,-.2613;2.328,-1.3275,-.1417;.4189,-1.8342,.9817;2.6422,1.2033,-.2653;.6436,2.1395,-.674;3.2049,-.125,.2583;2.3268,-1.4323,-1.2429;2.7454,-2.2614,.2637;3.0698,2.0469,.3045;2.9709,1.362,-1.3103;3.255,-.0914,1.3593;4.237,-.2615,-.1009; 0 0 0 0 0 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;13;14;15;16;18;20;5;6;7;8;9;10;11;12;17;19;21;22;23;24;25;26/rA:26nC0C0C0C0H0H0H0H0H0H0H0H0C0C0C0C0H0C0H0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.5153,.3518,.4534;-3.3839,.4256,.744;-3.4746,-.1932,-.6366;-2.0048,-.6213,-.6383;-1.2736,.036,1.4741;-1.435,1.4133,.2077;-3.7691,1.439,.9098;-3.6168,-.2466,1.5794;-4.2176,-.9956,-.7662;-3.6671,.5713,-1.4049;-1.8769,-1.6556,-.2843;-1.4621,-.5301,-1.5909;.412,.1708,.1636;.9346,-1.084,.3729;1.1321,1.2496,-.2613;2.328,-1.3275,-.1417;.4189,-1.8342,.9817;2.6422,1.2033,-.2653;.6436,2.1394,-.674;3.2049,-.125,.2583;2.3268,-1.4323,-1.2429;2.7454,-2.2614,.2637;3.0698,2.0469,.3045;2.9709,1.362,-1.3103;3.255,-.0914,1.3593;4.237,-.2615,-.1009; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 26 26 26 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0171071716 1 forward 0 0 0 0 0 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;13;14;15;16;18;20;5;6;7;8;9;10;11;12;17;19;21;22;23;24;25;26/rA:26nC0C0C0C0H0H0H0H0H0H0H0H0C0C0C0C0H0C0H0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.5572,.3531,.4582;-3.382,.4237,.7413;-3.487,-.1964,-.6403;-2.0166,-.6244,-.6419;-1.2592,.0315,1.4643;-1.43,1.4076,.199;-3.7809,1.4331,.9069;-3.6297,-.2483,1.574;-4.2317,-.9972,-.7694;-3.6795,.569,-1.4078;-1.8884,-1.6581,-.2863;-1.4709,-.5335,-1.5928;.4126,.1672,.1597;.922,-1.0866,.3709;1.1199,1.2481,-.2635;2.3157,-1.3302,-.1453;.4109,-1.8314,.9903;2.6308,1.2018,-.266;.6309,2.1326,-.6871;3.1926,-.1271,.2562;2.3163,-1.4349,-1.2461;2.7324,-2.264,.2611;3.0609,2.0447,.3028;2.9558,1.3597,-1.3122;3.2429,-.094,1.3572;4.2246,-.2639,-.1034; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 26 26 26 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0170979137 2 forward 0 0 0 0 0 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;13;14;15;16;18;20;5;6;7;8;9;10;11;12;17;19;21;22;23;24;25;26/rA:26nC0C0C0C0H0H0H0H0H0H0H0H0C0C0C0C0H0C0H0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.587,.3565,.4652;-3.3685,.4239,.7407;-3.4874,-.1972,-.6417;-2.0162,-.6252,-.6431;-1.2351,.03,1.454;-1.4145,1.4021,.1927;-3.78,1.4294,.9063;-3.63,-.2477,1.5707;-4.2335,-.9966,-.7701;-3.68,.5688,-1.4087;-1.8878,-1.6584,-.2863;-1.4677,-.5341,-1.5923;.4258,.1656,.1578;.9215,-1.087,.371;1.1197,1.2489,-.2635;2.3155,-1.3308,-.1468;.4156,-1.8258,1.0019;2.6314,1.2026,-.2643;.6303,2.1273,-.6992;3.1923,-.1271,.2562;2.318,-1.4354,-1.2474;2.7314,-2.2645,.2607;3.0642,2.0446,.3032;2.9525,1.3596,-1.3118;3.2429,-.0946,1.3572;4.2241,-.2642,-.1037; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 26 26 26 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0170882078 3 forward 0 0 0 0 0 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;13;14;15;16;18;20;5;6;7;8;9;10;11;12;17;19;21;22;23;24;25;26/rA:26nC0C0C0C0H0H0H0H0H0H0H0H0C0C0C0C0H0C0H0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.6169,.3598,.4721;-3.3554,.4242,.7402;-3.4879,-.198,-.6432;-2.0158,-.6259,-.6441;-1.2155,.03,1.4409;-1.4024,1.3942,.1869;-3.7779,1.4258,.9058;-3.6294,-.2471,1.5672;-4.2354,-.996,-.7701;-3.6805,.5686,-1.4096;-1.8874,-1.6589,-.2866;-1.4644,-.5338,-1.5914;.4394,.164,.1558;.921,-1.0876,.3711;1.1196,1.2499,-.2637;2.3152,-1.3315,-.1486;.4211,-1.8192,1.0151;2.6322,1.2035,-.2624;.6297,2.1208,-.7134;3.1919,-.1272,.2563;2.3199,-1.436,-1.2489;2.7305,-2.265,.26;3.068,2.0447,.3038;2.949,1.3595,-1.3113;3.2428,-.0954,1.3573;4.2237,-.2644,-.1041; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 26 26 26 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0170789182 4 forward 0 0 0 0 0 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;13;14;15;16;18;20;5;6;7;8;9;10;11;12;17;19;21;22;23;24;25;26/rA:26nC0C0C0C0H0H0H0H0H0H0H0H0C0C0C0C0H0C0H0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.6467,.3631,.479;-3.3427,.4244,.7396;-3.4885,-.1987,-.6448;-2.0154,-.6265,-.6449;-1.2006,.0311,1.4272;-1.3943,1.3856,.1816;-3.7745,1.4224,.9058;-3.6277,-.2466,1.5637;-4.2375,-.9954,-.7696;-3.6811,.5684,-1.4106;-1.8869,-1.6595,-.2872;-1.4608,-.5324,-1.5898;.4536,.1622,.1539;.9208,-1.0885,.3714;1.1197,1.2512,-.264;2.315,-1.3323,-.1507;.4276,-1.8115,1.0299;2.6331,1.2046,-.2602;.6291,2.1131,-.7297;3.1916,-.1273,.2563;2.3218,-1.4367,-1.2507;2.7298,-2.2656,.2591;3.0722,2.0448,.3046;2.9455,1.3595,-1.3106;3.2427,-.0964,1.3573;4.2232,-.2644,-.1046; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 26 26 26 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0170705865 5 forward 0 0 0 0 0 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;13;14;15;16;18;20;5;6;7;8;9;10;11;12;17;19;21;22;23;24;25;26/rA:26nC0C0C0C0H0H0H0H0H0H0H0H0C0C0C0C0H0C0H0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.6763,.3663,.4858;-3.3307,.4246,.7391;-3.4894,-.1994,-.6465;-2.0153,-.6271,-.6454;-1.1908,.0336,1.414;-1.3907,1.3766,.1769;-3.77,1.4194,.9062;-3.6253,-.2464,1.5601;-4.2401,-.9946,-.7685;-3.682,.5681,-1.4118;-1.8864,-1.6602,-.288;-1.4568,-.5297,-1.5875;.4683,.1603,.1518;.9209,-1.0896,.3718;1.12,1.2528,-.2645;2.3149,-1.3334,-.1531;.4355,-1.8025,1.0471;2.6343,1.206,-.2577;.6286,2.1038,-.7488;3.1911,-.1274,.2563;2.3237,-1.4374,-1.2528;2.7293,-2.2664,.2577;3.0771,2.045,.3057;2.942,1.3597,-1.3096;3.2425,-.098,1.3573;4.2226,-.2644,-.1051; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 26 26 26 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0170634453 6 forward 0 0 0 0 0 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;13;14;15;16;18;20;5;6;7;8;9;10;11;12;17;19;21;22;23;24;25;26/rA:26nC0C0C0C0H0H0H0H0H0H0H0H0C0C0C0C0H0C0H0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.7052,.3693,.4922;-3.3199,.4248,.7385;-3.4906,-.2001,-.6483;-2.0154,-.6276,-.6456;-1.1858,.0375,1.4018;-1.3918,1.3681,.1726;-3.7647,1.4168,.9074;-3.6223,-.2465,1.5566;-4.2431,-.9939,-.7671;-3.6832,.5678,-1.4133;-1.8858,-1.6609,-.2893;-1.4525,-.5255,-1.5843;.484,.1582,.1497;.9212,-1.091,.3725;1.1205,1.2547,-.2653;2.3148,-1.3349,-.156;.4454,-1.7915,1.0674;2.6358,1.2079,-.2546;.6282,2.0922,-.7719;3.1906,-.1277,.2562;2.3257,-1.4383,-1.2555;2.7292,-2.2674,.2556;3.0829,2.0453,.3074;2.9385,1.3602,-1.308;3.2422,-.1002,1.3573;4.222,-.2643,-.1056; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 26 26 26 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0170574522 7 forward 0 0 0 0 0 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;13;14;15;16;18;20;5;6;7;8;9;10;11;12;17;19;21;22;23;24;25;26/rA:26nC0C0C0C0H0H0H0H0H0H0H0H0C0C0C0C0H0C0H0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.7324,.3721,.4982;-3.3116,.4248,.7381;-3.4924,-.2008,-.6503;-2.016,-.6279,-.6453;-1.186,.0432,1.392;-1.398,1.3605,.1687;-3.7594,1.4148,.9095;-3.6197,-.2472,1.5532;-4.2468,-.993,-.7654;-3.685,.5673,-1.415;-1.8851,-1.6617,-.2909;-1.4479,-.5198,-1.5801;.5013,.156,.1474;.9218,-1.0925,.3736;1.121,1.2568,-.2666;2.3148,-1.3366,-.1598;.4587,-1.7774,1.0928;2.6377,1.2102,-.2506;.6282,2.077,-.8009;3.1899,-.1282,.2561;2.3277,-1.4393,-1.2591;2.7293,-2.2688,.2525;3.0899,2.0456,.3101;2.9349,1.3612,-1.3056;3.2418,-.1034,1.3572;4.2214,-.264,-.1063; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 26 26 26 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0170520001 8 forward 0 0 0 0 0 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;13;14;15;16;18;20;5;6;7;8;9;10;11;12;17;19;21;22;23;24;25;26/rA:26nC0C0C0C0H0H0H0H0H0H0H0H0C0C0C0C0H0C0H0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.7562,.3747,.5033;-3.3075,.4247,.7378;-3.4948,-.2013,-.6524;-2.0172,-.6279,-.6445;-1.1887,.0507,1.385;-1.4082,1.3548,.165;-3.7557,1.4134,.9127;-3.6186,-.249,1.5501;-4.251,-.9923,-.7642;-3.6873,.5668,-1.4171;-1.8843,-1.6624,-.2927;-1.4435,-.5126,-1.575;.5206,.1534,.145;.9225,-1.0938,.3755;1.1213,1.2589,-.2684;2.3148,-1.3389,-.1648;.4768,-1.759,1.1244;2.6401,1.2132,-.2453;.6289,2.0565,-.8373;3.1892,-.1289,.2559;2.3295,-1.4403,-1.2638;2.7297,-2.2708,.248;3.0983,2.0458,.3145;2.9314,1.363,-1.302;3.2412,-.1082,1.3571;4.2207,-.2636,-.107; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 26 26 26 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0170476823 9 forward 0 0 0 0 0 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;13;14;15;16;18;20;5;6;7;8;9;10;11;12;17;19;21;22;23;24;25;26/rA:26nC0C0C0C0H0H0H0H0H0H0H0H0C0C0C0C0H0C0H0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.7746,.3769,.5072;-3.3082,.4242,.7379;-3.498,-.2018,-.6543;-2.0189,-.6275,-.6432;-1.1919,.0591,1.3812;-1.4201,1.3521,.1616;-3.7557,1.4124,.9164;-3.6205,-.2516,1.5477;-4.2552,-.992,-.7639;-3.6901,.5662,-1.4192;-1.8836,-1.6627,-.2943;-1.4402,-.5054,-1.5695;.5419,.1505,.1422;.9231,-1.0942,.3783;1.1206,1.2605,-.271;2.3148,-1.3412,-.1709;.4995,-1.7363,1.1603;2.6427,1.2167,-.2386;.631,2.0307,-.8795;3.1886,-.1299,.2556;2.3308,-1.4411,-1.2696;2.7296,-2.2731,.242;3.1071,2.0457,.321;2.9277,1.3659,-1.2969;3.2405,-.1144,1.3569;4.2203,-.263,-.1079; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 26 26 26 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0170383124 10 forward 0 0 0 0 0 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;13;14;15;16;18;20;5;6;7;8;9;10;11;12;17;19;21;22;23;24;25;26/rA:26nC0C0C0C0H0H0H0H0H0H0H0H0C0C0C0C0H0C0H0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.7916,.3796,.5109;-3.3126,.4235,.738;-3.502,-.2024,-.6564;-2.0215,-.6269,-.6413;-1.2058,.0696,1.3834;-1.4352,1.3534,.16;-3.7617,1.4111,.9198;-3.6264,-.2548,1.5458;-4.2592,-.9926,-.7653;-3.6935,.5654,-1.4216;-1.8837,-1.6626,-.2954;-1.439,-.4984,-1.5643;.5637,.148,.1393;.9261,-1.0962,.3831;1.1216,1.2631,-.276;2.3154,-1.3439,-.1772;.5204,-1.7158,1.1897;2.6459,1.2206,-.2319;.6331,2.0064,-.9147;3.1883,-.1317,.2549;2.3277,-1.4408,-1.2758;2.7323,-2.2759,.2334;3.1121,2.0459,.331;2.9316,1.3714,-1.2894;3.2398,-.1228,1.3563;4.2205,-.2617,-.1086; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 26 26 26 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0170163594 11 forward 0 0 0 0 0 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;13;14;15;16;18;20;5;6;7;8;9;10;11;12;17;19;21;22;23;24;25;26/rA:26nC0C0C0C0H0H0H0H0H0H0H0H0C0C0C0C0H0C0H0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.8047,.3825,.5141;-3.3237,.4223,.738;-3.5075,-.2028,-.6585;-2.0251,-.6253,-.6384;-1.2038,.0783,1.3849;-1.4478,1.3552,.1597;-3.773,1.4084,.9226;-3.6354,-.2595,1.5429;-4.2639,-.9936,-.769;-3.698,.5646,-1.4244;-1.8853,-1.6618,-.2958;-1.4383,-.491,-1.5581;.5822,.146,.1366;.9319,-1.0991,.3893;1.1251,1.2658,-.283;2.3171,-1.3468,-.1832;.5415,-1.6967,1.2201;2.6497,1.2249,-.2255;.6352,1.9835,-.9494;3.1888,-.134,.2538;2.3208,-1.4386,-1.2824;2.7383,-2.2797,.2207;3.1144,2.0451,.3463;2.943,1.3811,-1.2797;3.2393,-.1334,1.3553;4.2217,-.2603,-.109; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 26 26 26 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0169898615 12 forward 0 0 0 0 0 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;13;14;15;16;18;20;5;6;7;8;9;10;11;12;17;19;21;22;23;24;25;26/rA:26nC0C0C0C0H0H0H0H0H0H0H0H0C0C0C0C0H0C0H0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.8203,.3865,.5185;-3.3323,.4209,.7378;-3.5131,-.2039,-.6607;-2.0294,-.6235,-.6355;-1.2338,.0897,1.3913;-1.4672,1.3611,.1621;-3.7909,1.4046,.9237;-3.6492,-.2639,1.5404;-4.2675,-.9961,-.774;-3.7024,.5638,-1.4265;-1.8876,-1.6599,-.2939;-1.4407,-.4855,-1.553;.5986,.1439,.1347;.9396,-1.0999,.3963;1.1299,1.2659,-.2918;2.3198,-1.3495,-.1886;.5573,-1.6862,1.2344;2.6545,1.2285,-.2203;.64,1.9698,-.9671;3.1909,-.1365,.252;2.3116,-1.4346,-1.2881;2.7467,-2.2837,.2066;3.1116,2.0434,.365;2.9617,1.3944,-1.2692;3.2401,-.1431,1.3535;4.2248,-.2596,-.1094; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 26 26 26 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0169555205 13 forward 0 0 0 0 0 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;13;14;15;16;18;20;5;6;7;8;9;10;11;12;17;19;21;22;23;24;25;26/rA:26nC0C0C0C0H0H0H0H0H0H0H0H0C0C0C0C0H0C0H0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.8285,.3898,.5212;-3.3496,.4187,.7374;-3.5194,-.2043,-.6626;-2.0341,-.6204,-.6316;-1.221,.0961,1.3929;-1.4742,1.3635,.1631;-3.807,1.4,.924;-3.6599,-.2696,1.5364;-4.2722,-.998,-.7801;-3.7076,.5633,-1.429;-1.891,-1.657,-.2909;-1.4408,-.4795,-1.5462;.6102,.1428,.1322;.9472,-1.1005,.4025;1.1349,1.2647,-.2992;2.3228,-1.3515,-.1939;.58,-1.6702,1.2651;2.6595,1.2318,-.2141;.6453,1.9505,-1.0008;3.1939,-.139,.2501;2.3048,-1.4292,-1.2941;2.7539,-2.288,.1912;3.1105,2.0397,.3866;2.9778,1.4102,-1.2575;3.2425,-.1528,1.3514;4.2284,-.2598,-.1108; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 26 26 26 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0169213977 14 forward 0 0 0 0 0 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;13;14;15;16;18;20;5;6;7;8;9;10;11;12;17;19;21;22;23;24;25;26/rA:26nC0C0C0C0H0H0H0H0H0H0H0H0C0C0C0C0H0C0H0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.8451,.3946,.5263;-3.3586,.4169,.7366;-3.5257,-.2056,-.665;-2.0393,-.6178,-.6284;-1.2435,.1034,1.3975;-1.4902,1.3691,.168;-3.8283,1.3951,.9236;-3.6746,-.2746,1.5336;-4.2757,-1.0011,-.7866;-3.7125,.5628,-1.4309;-1.8951,-1.6538,-.2866;-1.4443,-.4759,-1.5413;.6214,.1406,.1306;.9566,-1.0993,.4104;1.141,1.262,-.3101;2.3266,-1.3531,-.1986;.593,-1.6654,1.2686;2.6654,1.2343,-.2088;.6539,1.9438,-1.0069;3.1984,-.1414,.2477;2.2973,-1.4233,-1.2987;2.7615,-2.2914,.1776;3.1048,2.0363,.4077;2.9976,1.4265,-1.2454;3.2475,-.1609,1.349;4.2331,-.2605,-.1134; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 26 26 26 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0168788292 15 forward 0 0 0 0 0 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;13;14;15;16;18;20;5;6;7;8;9;10;11;12;17;19;21;22;23;24;25;26/rA:26nC0C0C0C0H0H0H0H0H0H0H0H0C0C0C0C0H0C0H0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.8526,.3984,.5291;-3.3766,.4145,.736;-3.5325,-.2065,-.667;-2.045,-.6141,-.6242;-1.2623,.11,1.4027;-1.5055,1.3744,.172;-3.8457,1.3904,.9231;-3.687,-.28,1.5305;-4.2801,-1.0039,-.7929;-3.7181,.5624,-1.4328;-1.8991,-1.6498,-.2816;-1.4461,-.4711,-1.5347;.6281,.1403,.1288;.966,-1.099,.4157;1.1483,1.2584,-.3178;2.3309,-1.3542,-.2031;.6133,-1.6548,1.2939;2.6715,1.2365,-.2031;.6611,1.9312,-1.0343;3.2044,-.1439,.245;2.2919,-1.4176,-1.3032;2.7693,-2.2944,.1641;3.1001,2.0321,.4292;3.0165,1.4427,-1.2326;3.2556,-.1691,1.3459;4.2386,-.2616,-.1181; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 26 26 26 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0168404775 16 forward 0 0 0 0 0 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;13;14;15;16;18;20;5;6;7;8;9;10;11;12;17;19;21;22;23;24;25;26/rA:26nC0C0C0C0H0H0H0H0H0H0H0H0C0C0C0C0H0C0H0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.8716,.4032,.5348;-3.3865,.4127,.7347;-3.5388,-.2078,-.6694;-2.0501,-.6112,-.6207;-1.2544,.115,1.4063;-1.5142,1.3785,.1767;-3.868,1.3852,.9215;-3.7014,-.2844,1.5271;-4.2833,-1.0072,-.7997;-3.7234,.5614,-1.4351;-1.9037,-1.6461,-.2765;-1.4493,-.4677,-1.5297;.6361,.1382,.127;.9751,-1.0964,.4229;1.1547,1.2539,-.3284;2.3353,-1.3548,-.2069;.6245,-1.6525,1.2918;2.6777,1.2379,-.1977;.6719,1.9272,-1.0359;3.2108,-.1461,.2423;2.2874,-1.4122,-1.3067;2.7759,-2.2968,.153;3.0945,2.0278,.4497;3.0347,1.4584,-1.2201;3.2657,-.1766,1.3429;4.244,-.2628,-.1241; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 26 26 26 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0167925135 17 forward 0 0 0 0 0 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;13;14;15;16;18;20;5;6;7;8;9;10;11;12;17;19;21;22;23;24;25;26/rA:26nC0C0C0C0H0H0H0H0H0H0H0H0C0C0C0C0H0C0H0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.8764,.407,.5372;-3.4032,.4106,.7342;-3.5456,-.2091,-.6713;-2.0561,-.6077,-.6163;-1.2865,.1239,1.4106;-1.5327,1.3847,.181;-3.8904,1.3791,.9199;-3.7171,-.2903,1.5228;-4.2879,-1.0105,-.8059;-3.7302,.5599,-1.4374;-1.9088,-1.6418,-.2699;-1.4512,-.4628,-1.5223;.6393,.1381,.1258;.9845,-1.0958,.427;1.1627,1.2497,-.336;2.3397,-1.3553,-.2098;.6422,-1.6455,1.3118;2.6834,1.2393,-.1927;.6813,1.9193,-1.0572;3.2179,-.1482,.2391;2.2833,-1.406,-1.3098;2.7836,-2.2995,.1404;3.0874,2.0212,.4734;3.0556,1.4775,-1.2053;3.2802,-.1852,1.3389;4.2493,-.2644,-.1336; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 26 26 26 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0167563551 18 forward 0 0 0 0 0 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;13;14;15;16;18;20;5;6;7;8;9;10;11;12;17;19;21;22;23;24;25;26/rA:26nC0C0C0C0H0H0H0H0H0H0H0H0C0C0C0C0H0C0H0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.8952,.412,.5426;-3.4158,.408,.7328;-3.5524,-.2103,-.6738;-2.0617,-.6042,-.6129;-1.289,.1278,1.4157;-1.5438,1.3897,.185;-3.9008,1.3765,.9195;-3.7254,-.2941,1.5213;-4.291,-1.0138,-.8113;-3.7348,.5597,-1.4392;-1.9121,-1.6381,-.2665;-1.4542,-.4593,-1.5174;.6459,.1366,.1241;.9937,-1.0931,.4329;1.1697,1.2446,-.3447;2.3451,-1.3553,-.2135;.6539,-1.6413,1.3141;2.6902,1.2402,-.1864;.6906,1.9119,-1.0658;3.2264,-.1504,.2357;2.282,-1.403,-1.3125;2.7888,-2.3004,.1337;3.0835,2.0184,.4879;3.0679,1.4883,-1.1942;3.2922,-.1911,1.3353;4.2556,-.2654,-.1417; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 26 26 26 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0167040175 19 forward 0 0 0 0 0 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;13;14;15;16;18;20;5;6;7;8;9;10;11;12;17;19;21;22;23;24;25;26/rA:26nC0C0C0C0H0H0H0H0H0H0H0H0C0C0C0C0H0C0H0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.9056,.4157,.5459;-3.432,.4063,.7321;-3.5603,-.2115,-.676;-2.0684,-.6002,-.6087;-1.3034,.1331,1.4189;-1.5601,1.3942,.1911;-3.9314,1.3703,.9186;-3.7443,-.3,1.5176;-4.2961,-1.0172,-.8179;-3.7419,.5586,-1.4416;-1.9173,-1.6337,-.2618;-1.4578,-.4534,-1.5109;.6497,.136,.1227;1.004,-1.0917,.437;1.1785,1.2398,-.353;2.351,-1.3556,-.2157;.6683,-1.6365,1.3259;2.6967,1.241,-.1814;.7021,1.907,-1.0743;3.2351,-.1524,.2322;2.2812,-1.3995,-1.3146;2.7962,-2.3022,.1258;3.0791,2.0133,.5074;3.0849,1.5032,-1.1816;3.3082,-.1984,1.3311;4.262,-.2665,-.152; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 26 26 26 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0166598010 20 forward 0 0 0 0 0 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;13;14;15;16;18;20;5;6;7;8;9;10;11;12;17;19;21;22;23;24;25;26/rA:26nC0C0C0C0H0H0H0H0H0H0H0H0C0C0C0C0H0C0H0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.9219,.4205,.5509;-3.4465,.4035,.7309;-3.568,-.2128,-.6783;-2.0751,-.5963,-.6053;-1.3187,.1394,1.4239;-1.5708,1.3996,.1941;-3.9412,1.3669,.9166;-3.7559,-.3038,1.5152;-4.3003,-1.0208,-.8239;-3.7489,.5579,-1.4433;-1.9221,-1.6293,-.2576;-1.4616,-.4482,-1.5053;.6551,.1348,.1216;1.0137,-1.0893,.4418;1.1865,1.2351,-.3594;2.3574,-1.3556,-.2179;.6776,-1.6364,1.3208;2.7036,1.2416,-.1763;.7117,1.8969,-1.0962;3.2445,-.1543,.2286;2.281,-1.3972,-1.3163;2.8033,-2.3033,.1197;3.0755,2.009,.5227;3.0995,1.5157,-1.1703;3.3242,-.2044,1.3268;4.2689,-.2674,-.1622; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 26 26 26 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0166070978 21 forward 0 0 0 0 0 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;13;14;15;16;18;20;5;6;7;8;9;10;11;12;17;19;21;22;23;24;25;26/rA:26nC0C0C0C0H0H0H0H0H0H0H0H0C0C0C0C0H0C0H0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.9349,.4242,.5548;-3.4596,.4021,.7297;-3.575,-.2141,-.6804;-2.0812,-.5928,-.6019;-1.3325,.1447,1.4302;-1.5932,1.4045,.2024;-3.9656,1.3621,.9147;-3.7707,-.3079,1.5117;-4.3044,-1.0244,-.8296;-3.7567,.5565,-1.4456;-1.9272,-1.6252,-.2532;-1.4651,-.4421,-1.4993;.6592,.1348,.1196;1.0218,-1.0887,.4433;1.1938,1.23,-.3683;2.3631,-1.356,-.2194;.698,-1.6267,1.3533;2.7098,1.2421,-.1718;.7269,1.8963,-1.0824;3.2534,-.1558,.2252;2.2832,-1.3947,-1.3173;2.8108,-2.3042,.1143;3.0694,2.0031,.541;3.1174,1.5302,-1.1569;3.344,-.2107,1.3223;4.2746,-.2687,-.1751; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 26 26 26 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0165614736 22 forward 0 0 0 0 0 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;13;14;15;16;18;20;5;6;7;8;9;10;11;12;17;19;21;22;23;24;25;26/rA:26nC0C0C0C0H0H0H0H0H0H0H0H0C0C0C0C0H0C0H0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.945,.4275,.5577;-3.4744,.4006,.729;-3.5816,-.2151,-.6821;-2.0869,-.5893,-.5987;-1.3457,.1504,1.4347;-1.6057,1.4099,.2054;-3.9943,1.355,.9131;-3.7868,-.3132,1.5073;-4.3082,-1.0275,-.8342;-3.7636,.5548,-1.448;-1.9316,-1.6214,-.2498;-1.4679,-.4367,-1.4939;.663,.1332,.1186;1.0312,-1.0859,.4503;1.2018,1.2275,-.3711;2.3686,-1.3565,-.2205;.7023,-1.6287,1.3311;2.7154,1.2423,-.1681;.7326,1.8871,-1.1184;3.2617,-.1578,.2205;2.2829,-1.3937,-1.3184;2.8174,-2.3057,.1092;3.0653,1.9961,.5578;3.131,1.5448,-1.1454;3.3634,-.2169,1.3164;4.2789,-.2699,-.1901; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 26 26 26 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0165207174 23 forward 0 0 0 0 0 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;13;14;15;16;18;20;5;6;7;8;9;10;11;12;17;19;21;22;23;24;25;26/rA:26nC0C0C0C0H0H0H0H0H0H0H0H0C0C0C0C0H0C0H0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.9605,.4328,.5628;-3.4895,.3972,.7276;-3.5893,-.2166,-.6844;-2.0932,-.5851,-.595;-1.3605,.1572,1.4398;-1.6105,1.4152,.2072;-3.997,1.3531,.9111;-3.7991,-.317,1.5056;-4.3118,-1.0317,-.84;-3.7698,.554,-1.4497;-1.9353,-1.6169,-.2457;-1.4716,-.4318,-1.4885;.669,.1326,.1176;1.0388,-1.085,.4507;1.2086,1.2227,-.3792;2.3751,-1.3568,-.2211;.714,-1.6249,1.346;2.7222,1.243,-.1627;.7443,1.8822,-1.1138;3.2717,-.1593,.2166;2.2846,-1.3945,-1.3182;2.8231,-2.3062,.1082;3.0628,1.9923,.5706;3.1422,1.5556,-1.1344;3.3803,-.2214,1.3114;4.2855,-.2706,-.2016; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 26 26 26 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0164619741 24 forward 0 0 0 0 0 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;13;14;15;16;18;20;5;6;7;8;9;10;11;12;17;19;21;22;23;24;25;26/rA:26nC0C0C0C0H0H0H0H0H0H0H0H0C0C0C0C0H0C0H0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.9753,.4355,.5668;-3.502,.3967,.7261;-3.5971,-.2179,-.6866;-2.1005,-.5814,-.5919;-1.3739,.1569,1.445;-1.6424,1.4192,.2227;-4.0269,1.3487,.9089;-3.8112,-.3197,1.5029;-4.3164,-1.0354,-.8454;-3.7777,.5526,-1.452;-1.9409,-1.6127,-.2424;-1.4766,-.4254,-1.4831;.6737,.1327,.115;1.0479,-1.0838,.4546;1.2174,1.2192,-.3833;2.382,-1.3575,-.2218;.7245,-1.622,1.3496;2.7287,1.2433,-.1589;.7551,1.874,-1.1291;3.2816,-.1607,.2119;2.2878,-1.396,-1.3183;2.8308,-2.307,.1068;3.0589,1.9864,.5855;3.1559,1.5681,-1.1231;3.3993,-.2263,1.3055;4.2921,-.2708,-.2145; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 26 26 26 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0164180840 25 forward 0 0 0 0 0 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;13;14;15;16;18;20;5;6;7;8;9;10;11;12;17;19;21;22;23;24;25;26/rA:26nC0C0C0C0H0H0H0H0H0H0H0H0C0C0C0C0H0C0H0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.987,.4393,.5705;-3.521,.3937,.7257;-3.6053,-.2188,-.6884;-2.1073,-.5767,-.5886;-1.3888,.1645,1.4485;-1.6381,1.424,.2164;-4.0435,1.344,.9076;-3.8303,-.3252,1.5;-4.3212,-1.0386,-.8504;-3.7859,.5516,-1.4539;-1.9452,-1.6082,-.2404;-1.4802,-.4178,-1.4775;.6789,.1302,.1154;1.0572,-1.0821,.4571;1.2254,1.2159,-.3898;2.3891,-1.3581,-.2221;.7326,-1.6206,1.3503;2.7355,1.244,-.155;.7661,1.8691,-1.1343;3.2911,-.162,.2077;2.2918,-1.3975,-1.3186;2.8379,-2.3079,.1058;3.0579,1.9814,.599;3.1683,1.5799,-1.1133;3.417,-.2308,1.3003;4.2981,-.2713,-.2269; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 26 26 26 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0171216188 1 reverse 0 0 0 0 0 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;13;14;15;16;18;20;5;6;7;8;9;10;11;12;17;19;21;22;23;24;25;26/rA:26nC0C0C0C0H0H0H0H0H0H0H0H0C0C0C0C0H0C0H0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.4975,.3461,.4443;-3.4098,.4231,.7424;-3.4863,-.1945,-.6372;-2.0171,-.6227,-.6391;-1.3121,.0361,1.4797;-1.464,1.4145,.2121;-3.7813,1.4405,.9085;-3.6279,-.2493,1.5805;-4.2276,-.9985,-.7673;-3.6787,.5693,-1.4062;-1.8894,-1.6575,-.2866;-1.4773,-.5312,-1.5934;.3873,.1701,.1633;.9231,-1.0858,.3707;1.1202,1.2467,-.2634;2.3162,-1.3291,-.1424;.4028,-1.8415,.9688;2.6296,1.2004,-.2689;.6323,2.1419,-.6652;3.1931,-.1272,.2562;2.3131,-1.4341,-1.2439;2.7343,-2.2632,.2619;3.0547,2.0447,.302;2.9618,1.36,-1.3127;3.243,-.0931,1.3572;4.2253,-.2634,-.1028; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 26 26 26 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0171262217 2 reverse 0 0 0 0 0 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;13;14;15;16;18;20;5;6;7;8;9;10;11;12;17;19;21;22;23;24;25;26/rA:26nC0C0C0C0H0H0H0H0H0H0H0H0C0C0C0C0H0C0H0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.4676,.3426,.4373;-3.4242,.4229,.743;-3.4858,-.1934,-.6356;-2.0171,-.6217,-.6375;-1.3392,.039,1.4841;-1.4812,1.4157,.2185;-3.7812,1.4442,.9093;-3.6267,-.2498,1.5838;-4.2253,-.9992,-.766;-3.6783,.5695,-1.4054;-1.89,-1.6573,-.2869;-1.4807,-.5299,-1.5936;.3752,.1715,.1651;.9235,-1.0854,.3707;1.1202,1.2461,-.2633;2.3164,-1.3286,-.1411;.3991,-1.8462,.9586;2.629,1.1998,-.2703;.633,2.1461,-.655;3.1933,-.1272,.2561;2.3117,-1.4337,-1.2428;2.7351,-2.2627,.2624;3.0518,2.0447,.3016;2.9645,1.36,-1.313;3.243,-.0926,1.3571;4.2257,-.2631,-.1025; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 26 26 26 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0171291337 3 reverse 0 0 0 0 0 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;13;14;15;16;18;20;5;6;7;8;9;10;11;12;17;19;21;22;23;24;25;26/rA:26nC0C0C0C0H0H0H0H0H0H0H0H0C0C0C0C0H0C0H0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.4377,.339,.4303;-3.4392,.4227,.7437;-3.4853,-.1922,-.6337;-2.0168,-.6207,-.6358;-1.3653,.0423,1.4842;-1.497,1.4138,.2245;-3.7812,1.4479,.9102;-3.6257,-.25,1.5871;-4.2223,-1.0002,-.7648;-3.6779,.5696,-1.4046;-1.8907,-1.6572,-.2875;-1.4844,-.5288,-1.5942;.3636,.1727,.1667;.9236,-1.0848,.3706;1.1199,1.2453,-.2632;2.3166,-1.328,-.1398;.3957,-1.8506,.9485;2.6284,1.1991,-.2716;.6339,2.15,-.6453;3.1936,-.1272,.2561;2.3104,-1.4333,-1.2418;2.7357,-2.2623,.2629;3.0489,2.0447,.3012;2.9668,1.3601,-1.3132;3.2431,-.0921,1.3571;4.2261,-.2629,-.1023; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 26 26 26 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0171312797 4 reverse 0 0 0 0 0 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;13;14;15;16;18;20;5;6;7;8;9;10;11;12;17;19;21;22;23;24;25;26/rA:26nC0C0C0C0H0H0H0H0H0H0H0H0C0C0C0C0H0C0H0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.4077,.3353,.4232;-3.4549,.4225,.7444;-3.4846,-.1908,-.6316;-2.0161,-.6195,-.634;-1.3889,.0454,1.4813;-1.5104,1.4098,.2295;-3.7816,1.4518,.9113;-3.625,-.2501,1.5906;-4.2188,-1.0014,-.7638;-3.6774,.5697,-1.4037;-1.8913,-1.6572,-.2883;-1.4886,-.5281,-1.5952;.3526,.1739,.1683;.9234,-1.084,.3706;1.1192,1.2444,-.2629;2.3167,-1.3273,-.1385;.3924,-1.8551,.9384;2.6277,1.1983,-.2729;.6348,2.1538,-.6358;3.1939,-.1271,.2561;2.3091,-1.4329,-1.2406;2.7359,-2.2618,.2637;3.0458,2.0446,.3008;2.9686,1.3601,-1.3135;3.2432,-.0915,1.3571;4.2264,-.2627,-.1021; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 26 26 26 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0171336710 5 reverse 0 0 0 0 0 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;13;14;15;16;18;20;5;6;7;8;9;10;11;12;17;19;21;22;23;24;25;26/rA:26nC0C0C0C0H0H0H0H0H0H0H0H0C0C0C0C0H0C0H0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.3778,.3315,.4159;-3.4712,.4223,.7453;-3.4837,-.1892,-.6293;-2.0149,-.6181,-.6321;-1.4091,.0481,1.4756;-1.5206,1.4041,.2333;-3.7824,1.4557,.9124;-3.6248,-.25,1.5942;-4.2146,-1.0028,-.7632;-3.6769,.5698,-1.4027;-1.892,-1.6573,-.2893;-1.4932,-.5281,-1.5968;.3421,.175,.1699;.9229,-1.0831,.3705;1.1181,1.2434,-.2625;2.3167,-1.3265,-.1372;.3892,-1.8596,.9281;2.6269,1.1974,-.2741;.6357,2.1575,-.6262;3.1942,-.1271,.2561;2.308,-1.4325,-1.2394;2.7357,-2.2612,.2646;3.0427,2.0445,.3002;2.9699,1.3601,-1.3139;3.2433,-.0908,1.357;4.2267,-.2625,-.102; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 26 26 26 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0171373040 6 reverse 0 0 0 0 0 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;13;14;15;16;18;20;5;6;7;8;9;10;11;12;17;19;21;22;23;24;25;26/rA:26nC0C0C0C0H0H0H0H0H0H0H0H0C0C0C0C0H0C0H0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.3481,.3276,.4084;-3.4883,.4222,.7462;-3.4825,-.1874,-.6266;-2.0133,-.6167,-.6302;-1.4254,.0501,1.4675;-1.5271,1.397,.2358;-3.7835,1.4597,.9137;-3.6251,-.2495,1.5981;-4.2095,-1.0044,-.7629;-3.6763,.57,-1.4015;-1.8927,-1.6573,-.2905;-1.4985,-.5288,-1.5989;.3323,.176,.1714;.922,-1.082,.3704;1.1167,1.2423,-.2619;2.3166,-1.3256,-.1359;.3858,-1.8642,.9174;2.6259,1.1964,-.2753;.6365,2.1612,-.6164;3.1945,-.127,.2561;2.307,-1.4321,-1.2381;2.7352,-2.2605,.2658;3.0393,2.0442,.2996;2.9707,1.3599,-1.3143;3.2436,-.0899,1.357;4.227,-.2624,-.1019; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 26 26 26 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0171430523 7 reverse 0 0 0 0 0 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;13;14;15;16;18;20;5;6;7;8;9;10;11;12;17;19;21;22;23;24;25;26/rA:26nC0C0C0C0H0H0H0H0H0H0H0H0C0C0C0C0H0C0H0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.3187,.3235,.4007;-3.5062,.4222,.7474;-3.4811,-.1855,-.6236;-2.011,-.6152,-.6283;-1.4374,.0513,1.4576;-1.5296,1.389,.2366;-3.7848,1.4638,.915;-3.6259,-.2486,1.6022;-4.2035,-1.0062,-.7629;-3.6755,.5703,-1.4;-1.8933,-1.6574,-.2918;-1.5044,-.5302,-1.6018;.3234,.1769,.1727;.9209,-1.0807,.3703;1.1148,1.241,-.2612;2.3163,-1.3245,-.1344;.3822,-1.8689,.9061;2.6247,1.1952,-.2766;.6371,2.1649,-.6062;3.1948,-.1268,.2561;2.306,-1.4317,-1.2367;2.7343,-2.2597,.2673;3.0357,2.044,.2988;2.9708,1.3595,-1.315;3.2439,-.0888,1.357;4.2273,-.2623,-.1019; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 26 26 26 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0171515584 8 reverse 0 0 0 0 0 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;13;14;15;16;18;20;5;6;7;8;9;10;11;12;17;19;21;22;23;24;25;26/rA:26nC0C0C0C0H0H0H0H0H0H0H0H0C0C0C0C0H0C0H0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.2901,.3194,.3927;-3.5253,.4221,.7487;-3.4792,-.1832,-.6201;-2.0081,-.6136,-.6265;-1.4449,.0517,1.4463;-1.5279,1.3807,.2359;-3.7864,1.468,.9164;-3.6273,-.2473,1.6066;-4.1965,-1.0082,-.7634;-3.6745,.5708,-1.3981;-1.8939,-1.6573,-.2931;-1.5109,-.5322,-1.6054;.3158,.1775,.1738;.9195,-1.0793,.3701;1.1126,1.2397,-.2603;2.3159,-1.3233,-.1327;.3781,-1.8737,.894;2.6231,1.1939,-.2779;.6374,2.1684,-.5954;3.1951,-.1266,.2562;2.3051,-1.4313,-1.235;2.7329,-2.2588,.2691;3.0319,2.0437,.2977;2.9703,1.359,-1.3158;3.2443,-.0875,1.3569;4.2275,-.2622,-.102; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 26 26 26 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0171631986 9 reverse 0 0 0 0 0 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;13;14;15;16;18;20;5;6;7;8;9;10;11;12;17;19;21;22;23;24;25;26/rA:26nC0C0C0C0H0H0H0H0H0H0H0H0C0C0C0C0H0C0H0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.2627,.3151,.3843;-3.5459,.4222,.7502;-3.4768,-.1808,-.6162;-2.0045,-.6119,-.6247;-1.4478,.0512,1.4342;-1.522,1.3724,.2333;-3.7882,1.4724,.9178;-3.6295,-.2454,1.6115;-4.1881,-1.0104,-.7643;-3.6731,.5715,-1.3956;-1.8942,-1.6571,-.2943;-1.5181,-.5348,-1.6096;.3101,.1778,.1745;.9179,-1.078,.3697;1.1102,1.2383,-.2591;2.3153,-1.3219,-.1309;.3734,-1.8785,.8808;2.6213,1.1925,-.2792;.6372,2.1718,-.584;3.1954,-.1263,.2563;2.3042,-1.4309,-1.2332;2.7312,-2.2577,.2714;3.0278,2.0433,.2962;2.9689,1.3581,-1.3169;3.245,-.0858,1.357;4.2277,-.2621,-.1022; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 26 26 26 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0171777135 10 reverse 0 0 0 0 0 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;13;14;15;16;18;20;5;6;7;8;9;10;11;12;17;19;21;22;23;24;25;26/rA:26nC0C0C0C0H0H0H0H0H0H0H0H0C0C0C0C0H0C0H0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.2373,.3109,.3757;-3.5683,.4222,.7521;-3.4739,-.178,-.6117;-2,-.61,-.6231;-1.4464,.05,1.4218;-1.5122,1.3648,.2289;-3.7904,1.477,.9193;-3.6329,-.2427,1.617;-4.1782,-1.0128,-.7657;-3.671,.5726,-1.3925;-1.894,-1.6567,-.2954;-1.5258,-.538,-1.6145;.307,.1776,.1747;.9163,-1.0769,.3692;1.1077,1.237,-.2577;2.3145,-1.3203,-.1287;.3676,-1.8834,.8662;2.6189,1.1909,-.2807;.6363,2.1751,-.5715;3.1957,-.1259,.2564;2.3035,-1.4307,-1.231;2.7291,-2.2564,.2743;3.0235,2.043,.2942;2.9665,1.3568,-1.3183;3.2458,-.0837,1.357;4.2276,-.2619,-.1027; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 26 26 26 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0171940555 11 reverse 0 0 0 0 0 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;13;14;15;16;18;20;5;6;7;8;9;10;11;12;17;19;21;22;23;24;25;26/rA:26nC0C0C0C0H0H0H0H0H0H0H0H0C0C0C0C0H0C0H0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.2147,.3068,.3668;-3.5928,.4223,.7544;-3.4702,-.175,-.6065;-1.9947,-.6081,-.6216;-1.4417,.0485,1.4098;-1.4994,1.3585,.2229;-3.793,1.4816,.9206;-3.638,-.2392,1.6232;-4.1668,-1.0151,-.7678;-3.6681,.5743,-1.3885;-1.8931,-1.656,-.2962;-1.5336,-.5413,-1.6196;.3069,.1768,.1741;.9151,-1.0763,.3684;1.1056,1.2359,-.2561;2.3137,-1.3188,-.1261;.3608,-1.8883,.8499;2.6162,1.1893,-.2823;.6346,2.1779,-.5581;3.1957,-.1253,.2566;2.303,-1.4307,-1.2284;2.727,-2.255,.2778;3.0194,2.0429,.2913;2.963,1.3548,-1.3202;3.2469,-.081,1.357;4.2272,-.2617,-.1036; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 26 26 26 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0172103801 12 reverse 0 0 0 0 0 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;13;14;15;16;18;20;5;6;7;8;9;10;11;12;17;19;21;22;23;24;25;26/rA:26nC0C0C0C0H0H0H0H0H0H0H0H0C0C0C0C0H0C0H0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.1957,.3033,.3579;-3.6194,.4223,.7571;-3.4659,-.1717,-.6008;-1.989,-.606,-.6203;-1.4348,.0473,1.399;-1.4853,1.3539,.2154;-3.796,1.4862,.9219;-3.6455,-.2349,1.6298;-4.1545,-1.017,-.7707;-3.6641,.5766,-1.3837;-1.8911,-1.6549,-.2965;-1.5409,-.5443,-1.6247;.3099,.1753,.1727;.9144,-1.0766,.3673;1.1041,1.2353,-.2542;2.313,-1.3176,-.1232;.3531,-1.8933,.832;2.6133,1.1879,-.2841;.632,2.1804,-.5441;3.1956,-.1245,.2568;2.303,-1.4313,-1.2253;2.7254,-2.2537,.282;3.016,2.043,.2873;2.9586,1.3522,-1.3228;3.2482,-.0778,1.3571;4.2265,-.2612,-.1048; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 26 26 26 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0172246362 13 reverse 0 0 0 0 0 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;13;14;15;16;18;20;5;6;7;8;9;10;11;12;17;19;21;22;23;24;25;26/rA:26nC0C0C0C0H0H0H0H0H0H0H0H0C0C0C0C0H0C0H0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.1803,.3006,.3494;-3.6475,.4221,.7599;-3.4612,-.1684,-.5946;-1.9831,-.6039,-.6191;-1.427,.0474,1.3898;-1.471,1.3512,.2068;-3.7998,1.4901,.923;-3.6559,-.2303,1.6366;-4.1419,-1.0182,-.7745;-3.6589,.5796,-1.378;-1.8881,-1.6534,-.2965;-1.5475,-.5464,-1.6293;.3151,.1731,.1706;.9146,-1.0781,.3656;1.1038,1.2353,-.2521;2.3129,-1.3169,-.1198;.3451,-1.8986,.8131;2.6106,1.1868,-.2863;.6292,2.1824,-.5302;3.1952,-.1235,.2571;2.3039,-1.4328,-1.2219;2.725,-2.2524,.2868;3.014,2.0436,.2819;2.9537,1.3488,-1.3261;3.2495,-.0739,1.3572;4.2254,-.2605,-.1061; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 26 26 26 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0172346040 14 reverse 0 0 0 0 0 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;13;14;15;16;18;20;5;6;7;8;9;10;11;12;17;19;21;22;23;24;25;26/rA:26nC0C0C0C0H0H0H0H0H0H0H0H0C0C0C0C0H0C0H0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.168,.299,.3416;-3.6767,.4215,.7628;-3.4564,-.1651,-.5883;-1.9776,-.6016,-.6177;-1.4205,.0495,1.3824;-1.4586,1.3501,.1977;-3.8046,1.4932,.9241;-3.6699,-.2258,1.6432;-4.1299,-1.0184,-.7791;-3.6526,.5835,-1.3716;-1.8842,-1.6516,-.2961;-1.5532,-.5472,-1.6329;.3211,.1705,.1679;.9156,-1.0808,.3634;1.1045,1.2358,-.2497;2.3138,-1.3171,-.1162;.3378,-1.9044,.7935;2.6086,1.1862,-.2888;.6268,2.1842,-.5168;3.1946,-.1221,.2574;2.3064,-1.4357,-1.2181;2.7265,-2.2513,.2927;3.014,2.0447,.2751;2.9486,1.3445,-1.3303;3.2506,-.0694,1.3573;4.2242,-.2593,-.1073; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 26 26 26 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0172399948 15 reverse 0 0 0 0 0 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;13;14;15;16;18;20;5;6;7;8;9;10;11;12;17;19;21;22;23;24;25;26/rA:26nC0C0C0C0H0H0H0H0H0H0H0H0C0C0C0C0H0C0H0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.1579,.2987,.3348;-3.7066,.4204,.7656;-3.4522,-.1618,-.582;-1.9729,-.5992,-.6161;-1.412,.0536,1.3761;-1.4456,1.3501,.1875;-3.8109,1.4949,.9255;-3.6881,-.2224,1.6489;-4.1195,-1.0174,-.785;-3.6455,.5883,-1.3648;-1.8798,-1.6495,-.2954;-1.5582,-.5467,-1.6354;.3271,.1676,.1648;.9172,-1.0844,.3604;1.1063,1.2366,-.2469;2.316,-1.3181,-.1123;.332,-1.9105,.7744;2.6075,1.186,-.2919;.6251,2.1856,-.5048;3.1941,-.1204,.2578;2.3113,-1.4406,-1.2141;2.7301,-2.2503,.2998;3.0165,2.0463,.2667;2.9437,1.3394,-1.3354;3.2512,-.0642,1.3574;4.2234,-.2578,-.1077; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 26 26 26 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0172357426 16 reverse 0 0 0 0 0 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;13;14;15;16;18;20;5;6;7;8;9;10;11;12;17;19;21;22;23;24;25;26/rA:26nC0C0C0C0H0H0H0H0H0H0H0H0C0C0C0C0H0C0H0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.1503,.2997,.329;-3.7363,.4186,.7677;-3.4489,-.1587,-.576;-1.9692,-.5965,-.6136;-1.4156,.0607,1.3727;-1.4383,1.3513,.179;-3.8186,1.4955,.9276;-3.7101,-.2202,1.6541;-4.1097,-1.0163,-.7915;-3.6382,.5937,-1.3577;-1.8758,-1.6472,-.2942;-1.5642,-.5451,-1.637;.3338,.1645,.1615;.9193,-1.0886,.3565;1.1088,1.2374,-.2438;2.3198,-1.3198,-.1083;.3264,-1.919,.7519;2.6078,1.1859,-.2957;.6249,2.1885,-.4903;3.1941,-.1185,.2582;2.3187,-1.4478,-1.2095;2.7354,-2.249,.3093;3.0203,2.0484,.2565;2.9397,1.3333,-1.3417;3.2511,-.058,1.3576;4.2236,-.2559,-.1066; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 26 26 26 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0172326701 17 reverse 0 0 0 0 0 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;13;14;15;16;18;20;5;6;7;8;9;10;11;12;17;19;21;22;23;24;25;26/rA:26nC0C0C0C0H0H0H0H0H0H0H0H0C0C0C0C0H0C0H0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.1419,.3018,.3251;-3.7632,.4154,.7698;-3.4477,-.1555,-.5714;-1.9679,-.5937,-.6112;-1.3806,.0685,1.3662;-1.417,1.3556,.1633;-3.8317,1.4913,.9299;-3.7427,-.2226,1.6545;-4.1057,-1.0114,-.8017;-3.6305,.6015,-1.3504;-1.8719,-1.6437,-.2907;-1.566,-.5431,-1.6355;.3359,.1621,.1589;.9212,-1.093,.3511;1.1116,1.2384,-.2397;2.3243,-1.322,-.1046;.3269,-1.9211,.7408;2.6086,1.1861,-.2993;.6243,2.1852,-.4872;3.1942,-.1166,.2589;2.3308,-1.458,-1.2051;2.7418,-2.2473,.3203;3.0298,2.0506,.2439;2.9328,1.3252,-1.3489;3.2497,-.0517,1.3582;4.2242,-.2535,-.1041; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 26 26 26 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0172076377 18 reverse 0 0 0 0 0 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;13;14;15;16;18;20;5;6;7;8;9;10;11;12;17;19;21;22;23;24;25;26/rA:26nC0C0C0C0H0H0H0H0H0H0H0H0C0C0C0C0H0C0H0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.1404,.3048,.3218;-3.7861,.4124,.7706;-3.447,-.1526,-.5673;-1.9663,-.5908,-.6066;-1.4164,.0825,1.3732;-1.4188,1.3563,.1598;-3.8436,1.4899,.9351;-3.7745,-.2261,1.6572;-4.0982,-1.0099,-.8117;-3.6233,.6097,-1.3427;-1.8713,-1.6413,-.2871;-1.5747,-.5411,-1.6354;.3452,.1589,.1551;.9236,-1.0964,.3459;1.1148,1.2389,-.2368;2.3299,-1.3241,-.1008;.3194,-1.9358,.7098;2.6106,1.1855,-.3042;.6264,2.1926,-.467;3.1957,-.1145,.2594;2.3439,-1.4701,-1.1996;2.7484,-2.2439,.3357;3.0354,2.0539,.2289;2.929,1.315,-1.3574;3.2478,-.0437,1.3587;4.2274,-.2509,-.0993; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 26 26 26 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0171882814 19 reverse 0 0 0 0 0 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;13;14;15;16;18;20;5;6;7;8;9;10;11;12;17;19;21;22;23;24;25;26/rA:26nC0C0C0C0H0H0H0H0H0H0H0H0C0C0C0C0H0C0H0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.1357,.3089,.3198;-3.8105,.4077,.7717;-3.4477,-.1492,-.5642;-1.967,-.5875,-.6023;-1.4007,.0931,1.364;-1.4185,1.3635,.1514;-3.8581,1.4858,.9403;-3.8116,-.2352,1.6562;-4.0953,-1.0057,-.8203;-3.6191,.6164,-1.3377;-1.8728,-1.6374,-.2803;-1.5785,-.5419,-1.6322;.3454,.1572,.1531;.9263,-1.101,.3373;1.1195,1.2396,-.2324;2.3375,-1.3265,-.0954;.3209,-1.9392,.6908;2.6138,1.1844,-.3107;.6308,2.1952,-.4523;3.1983,-.1122,.2607;2.3584,-1.482,-1.1932;2.7549,-2.2422,.3503;3.0427,2.0556,.2143;2.9274,1.3053,-1.3662;3.2461,-.0361,1.3598;4.2315,-.2491,-.0934; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 26 26 26 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0171518862 20 reverse 0 0 0 0 0 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;13;14;15;16;18;20;5;6;7;8;9;10;11;12;17;19;21;22;23;24;25;26/rA:26nC0C0C0C0H0H0H0H0H0H0H0H0C0C0C0C0H0C0H0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.1312,.3131,.3184;-3.8318,.403,.7719;-3.4502,-.1458,-.5617;-1.9693,-.5847,-.5969;-1.4042,.1021,1.3713;-1.3841,1.3623,.1389;-3.8824,1.4764,.9478;-3.8554,-.2482,1.6499;-4.0956,-.9999,-.8318;-3.6145,.6257,-1.3312;-1.8751,-1.6335,-.2712;-1.5813,-.5437,-1.627;.3506,.1554,.1508;.9282,-1.1039,.3288;1.123,1.2407,-.2277;2.3441,-1.3284,-.0913;.3204,-1.9446,.6726;2.6165,1.1832,-.3162;.6341,2.1919,-.4489;3.2006,-.11,.2621;2.3765,-1.4943,-1.1873;2.7596,-2.2395,.366;3.0541,2.0572,.1973;2.9205,1.2931,-1.3759;3.2443,-.0279,1.361;4.2354,-.2468,-.0875; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 26 26 26 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0171274483 21 reverse 0 0 0 0 0 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;13;14;15;16;18;20;5;6;7;8;9;10;11;12;17;19;21;22;23;24;25;26/rA:26nC0C0C0C0H0H0H0H0H0H0H0H0C0C0C0C0H0C0H0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.1299,.317,.3178;-3.8509,.3961,.773;-3.452,-.1415,-.5605;-1.9705,-.5812,-.5914;-1.3959,.1221,1.3641;-1.409,1.3752,.1344;-3.8941,1.4746,.9569;-3.9021,-.2615,1.6448;-4.0934,-.995,-.8426;-3.6107,.6349,-1.3263;-1.8808,-1.6286,-.2598;-1.5867,-.5481,-1.6243;.3547,.1534,.1485;.9311,-1.1067,.3211;1.1275,1.2408,-.225;2.3509,-1.3301,-.0864;.3168,-1.9542,.6464;2.6199,1.1812,-.3224;.6378,2.1996,-.4313;3.2038,-.1082,.2638;2.3921,-1.5056,-1.1805;2.7643,-2.2365,.382;3.0617,2.059,.1802;2.9176,1.2801,-1.3851;3.2427,-.0199,1.3625;4.2403,-.2451,-.0806; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 26 26 26 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0170882800 22 reverse 0 0 0 0 0 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;13;14;15;16;18;20;5;6;7;8;9;10;11;12;17;19;21;22;23;24;25;26/rA:26nC0C0C0C0H0H0H0H0H0H0H0H0C0C0C0C0H0C0H0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.1259,.3221,.3162;-3.8692,.3906,.773;-3.4544,-.1376,-.5591;-1.9735,-.5791,-.5848;-1.4035,.1327,1.37;-1.3846,1.3737,.1257;-3.9202,1.4617,.9666;-3.9423,-.2782,1.6377;-4.0929,-.9886,-.8555;-3.6048,.6459,-1.3198;-1.8861,-1.6251,-.248;-1.5895,-.5522,-1.6171;.3546,.153,.146;.9328,-1.1095,.3105;1.1319,1.2416,-.2202;2.3581,-1.3317,-.0819;.3246,-1.951,.637;2.6235,1.1786,-.3289;.644,2.2025,-.4177;3.2072,-.1064,.2659;2.4095,-1.5172,-1.1739;2.7689,-2.2337,.3975;3.0704,2.0605,.162;2.9146,1.2661,-1.3945;3.2414,-.0118,1.3642;4.2454,-.2438,-.0734; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 26 26 26 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0170584092 23 reverse 0 0 0 0 0 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;13;14;15;16;18;20;5;6;7;8;9;10;11;12;17;19;21;22;23;24;25;26/rA:26nC0C0C0C0H0H0H0H0H0H0H0H0C0C0C0C0H0C0H0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.127,.3259,.3162;-3.8868,.3829,.7735;-3.4572,-.1326,-.5581;-1.9769,-.5769,-.5783;-1.3936,.1404,1.3655;-1.3795,1.379,.1182;-3.9336,1.4571,.9772;-3.9867,-.2936,1.6286;-4.0929,-.9805,-.8666;-3.6005,.6565,-1.3142;-1.8938,-1.6211,-.2347;-1.5951,-.56,-1.6122;.3605,.1524,.1436;.9357,-1.11,.3032;1.1369,1.243,-.2171;2.3646,-1.3325,-.0764;.3093,-1.9705,.5961;2.6272,1.1762,-.3353;.6509,2.2003,-.4141;3.2108,-.1047,.2681;2.4248,-1.5266,-1.1665;2.7708,-2.2312,.4127;3.0794,2.0608,.1448;2.9114,1.2523,-1.4036;3.2404,-.004,1.366;4.2504,-.2426,-.0665; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 26 26 26 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0170351346 24 reverse 0 0 0 0 0 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;13;14;15;16;18;20;5;6;7;8;9;10;11;12;17;19;21;22;23;24;25;26/rA:26nC0C0C0C0H0H0H0H0H0H0H0H0C0C0C0C0H0C0H0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.119,.3299,.3148;-3.9025,.3757,.775;-3.4587,-.1277,-.5581;-1.9795,-.575,-.5722;-1.3962,.1592,1.3733;-1.3866,1.3848,.1123;-3.954,1.4459,.9867;-4.0296,-.3111,1.6171;-4.0941,-.9713,-.8848;-3.5924,.6709,-1.3067;-1.9008,-1.6165,-.2192;-1.596,-.5676,-1.6056;.3615,.1518,.1412;.9352,-1.1134,.292;1.1398,1.2432,-.214;2.3698,-1.3338,-.0729;.329,-1.9529,.6056;2.6301,1.1739,-.3401;.6533,2.2067,-.4025;3.2133,-.103,.2707;2.4437,-1.5382,-1.1606;2.7732,-2.2277,.4288;3.0914,2.0627,.1249;2.9044,1.2358,-1.4128;3.2386,.0041,1.3683;4.2543,-.2414,-.0592; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 26 26 26 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0169970805 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= 230 230 230 230 230 MxSgAt= 26 MxSgA2= 26. 25 reverse 0 0 0 0 0 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;13;14;15;16;18;20;5;6;7;8;9;10;11;12;17;19;21;22;23;24;25;26/rA:26nC0C0C0C0H0H0H0H0H0H0H0H0C0C0C0C0H0C0H0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.1248,.3345,.3153;-3.9164,.3683,.7743;-3.4602,-.1223,-.5576;-1.9821,-.5743,-.5652;-1.3894,.1666,1.3688;-1.3702,1.3845,.1065;-3.9766,1.4322,1.0012;-4.0634,-.3312,1.6055;-4.0934,-.9601,-.8985;-3.5838,.685,-1.2988;-1.9093,-1.614,-.2052;-1.6002,-.576,-1.5987;.3631,.1523,.1378;.9404,-1.112,.2863;1.1455,1.2446,-.2116;2.3759,-1.3349,-.0681;.3171,-1.9702,.5738;2.6338,1.1701,-.3476;.6608,2.2167,-.3787;3.2166,-.1023,.2725;2.4564,-1.5473,-1.1531;2.7748,-2.2252,.4423;3.0962,2.0621,.1073;2.9044,1.221,-1.4209;3.2363,.0105,1.3696;4.2594,-.2413,-.0516; 1 open 1 0 1 -390.008233341605 -390.042057987015 -0.033824645409 -390.082505666431 -0.040447679416 -390.087910028182 -0.005404361752 -390.089430420084 -0.001520391902 -390.090047277143 -0.000616857059 -390.090149797799 -0.000102520656 -390.090169270463 -0.000019472664 -390.090175888318 -0.000006617856 -390.090178790865 -0.000002902547 -390.090155772795 0.000023018070 -390.090156059081 -0.000000286286 -390.090156117246 -0.000000058165 -390.090156142579 -0.000000025333 -390.090156174086 -0.000000031508 -390.090156186880 -0.000000012793 -390.090156189195 -0.000000002316 -390.090156189420 -0.000000000225 -390.090156189465 -0.000000000045 -390.090156189487 -0.000000000022 -390.090156189488 -0.000000000001 -390.090156189 21 0.8409 3.852958002761e+02 -1.927160386590e+03 6.385986523692e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221114192 LenY= 3221060851 Requested convergence on RMS density matrix=1.00D-08 within 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. 0.8409 Using compressed storage, NAtomX= 26. Will process 27 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: UHF open shell wavefunction. IDoAtm=11111111111111111111111111 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. 7819 words used for storage of precomputed grid. Keep R1 and R2 ints in memory in canonical form, NReq=1200109007. 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= 24310 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 81 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 75 vectors produced by pass 0 Test12= 1.71D-14 1.23D-09 XBig12= 2.65D-01 2.67D-01. AX will form 75 AO Fock derivatives at one time. 75 vectors produced by pass 1 Test12= 1.71D-14 1.23D-09 XBig12= 1.88D-02 3.68D-02. 75 vectors produced by pass 2 Test12= 1.71D-14 1.23D-09 XBig12= 8.94D-04 4.81D-03. 75 vectors produced by pass 3 Test12= 1.71D-14 1.23D-09 XBig12= 1.97D-05 5.82D-04. 75 vectors produced by pass 4 Test12= 1.71D-14 1.23D-09 XBig12= 2.11D-07 4.58D-05. 75 vectors produced by pass 5 Test12= 1.71D-14 1.23D-09 XBig12= 2.00D-09 3.94D-06. 75 vectors produced by pass 6 Test12= 1.71D-14 1.23D-09 XBig12= 1.72D-11 3.92D-07. 35 vectors produced by pass 7 Test12= 1.71D-14 1.23D-09 XBig12= 1.14D-13 2.31D-08. 2 vectors produced by pass 8 Test12= 1.71D-14 1.23D-09 XBig12= 7.80D-16 2.28D-09. InvSVY: IOpt=1 It= 1 EMax= 5.55D-16 Solved reduced A of dimension 562 with 81 vectors. End of Minotr F.D. properties file 721 does not exist. 0.000 0.000 0.000 0.000 0.000 0.000 158.505 -2.209 123.776 -10.859 -8.678 101.162 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 C C C C H H H H H H H H C C C C H C H C H H H H H H 13 13 13 13 1 1 1 1 1 1 1 1 13 13 13 13 1 13 1 13 1 1 1 1 1 1 0.02256 0.27012 -0.02641 0.08726 0.02532 0.01643 -0.00490 -0.00575 0.00252 0.00057 -0.00121 -0.00050 0.43779 -0.12079 -0.10152 0.04481 0.01198 0.04425 0.01123 -0.02960 -0.01049 -0.00007 -0.00753 -0.01169 0.00027 -0.00099 12.67911 151.83082 -14.84268 49.04946 56.59183 36.71114 -10.96192 -12.86014 5.63361 1.27665 -2.71231 -1.12403 246.08116 -67.89726 -57.06559 25.18529 26.76676 24.87244 25.09042 -16.63733 -23.45122 -0.16575 -16.83713 -26.13284 0.59313 -2.21777 4.52422 54.17701 -5.29624 17.50207 20.19337 13.09945 -3.91148 -4.58882 2.01021 0.45554 -0.96782 -0.40108 87.80788 -24.22743 -20.36242 8.98674 9.55104 8.87510 8.95289 -5.93661 -8.36798 -0.05914 -6.00791 -9.32485 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3.394 4.124 1 C 13 -0.1036 0.7897 0.6047 0.0246 -0.6057 0.7953 0.9943 0.0972 0.0433 -0.2765 -0.2727 0.5492 -37.104 -36.589 73.693 -13.24 -13.056 26.296 -12.377 -12.205 24.581 2 C 13 0.77 -0.6247 -0.13 0.4147 0.6447 -0.6422 0.4849 0.4406 0.7555 -0.0076 -0.0032 0.0108 -1.017 -0.43 1.447 -0.363 -0.153 0.516 -0.339 -0.143 0.483 3 C 13 0.1045 -0.5725 0.8132 0.9725 0.23 0.037 -0.2082 0.787 0.5808 -0.027 -0.0136 0.0406 -3.619 -1.828 5.447 -1.292 -0.652 1.944 -1.207 -0.61 1.817 4 C 13 0.0653 0.3101 0.9484 -0.3103 0.9097 -0.2761 0.9484 0.2763 -0.1557 -0.0043 -0.0025 0.0068 -2.287 -1.334 3.621 -0.816 -0.476 1.292 -0.763 -0.445 1.208 5 H 1 0.097 0.9946 0.0368 -0.1785 -0.019 0.9838 0.9791 -0.102 0.1757 -0.0068 0.0019 0.0049 -3.61 0.997 2.613 -1.288 0.356 0.932 -1.204 0.333 0.872 6 H 1 -0.0276 -0.1612 0.9865 0.8981 0.4294 0.0953 -0.439 0.8886 0.1329 -0.0345 -0.006 0.0405 -18.423 -3.188 21.611 -6.574 -1.138 7.711 -6.145 -1.063 7.209 7 H 1 -0.1122 0.7792 0.6167 0.9364 -0.1248 0.3279 -0.3325 -0.6143 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-30.001 13.61 16.391 14 C 13 -0.0775 0.35 0.9336 0.7946 -0.5439 0.2698 0.6022 0.7627 -0.2359 -0.5998 0.267 0.3328 -80.488 35.824 44.664 -28.72 12.783 15.937 -26.848 11.949 14.898 15 C 13 0.387 0.2315 0.8926 0.0973 0.9523 -0.2892 0.9169 -0.1988 -0.346 -0.0161 -0.0097 0.0258 -2.158 -1.303 3.462 -0.77 -0.465 1.235 -0.72 -0.435 1.155 16 C 13 0.5182 0.6182 -0.591 0.4614 0.3797 0.8018 0.7201 -0.6882 -0.0885 -0.043 -0.0037 0.0467 -22.939 -1.994 24.933 -8.185 -0.711 8.897 -7.652 -0.665 8.317 17 H 1 -0.055 0.4236 0.9042 -0.0819 0.9006 -0.4268 0.9951 0.0975 0.0148 -0.021 -0.0082 0.0292 -2.816 -1.1 3.916 -1.005 -0.393 1.397 -0.939 -0.367 1.306 18 C 13 -0.5233 0.7571 -0.3912 -0.0614 0.4244 0.9034 0.85 0.4967 -0.1756 -0.0383 -0.0034 0.0417 -20.445 -1.794 22.239 -7.295 -0.64 7.935 -6.82 -0.598 7.418 19 H 1 0.6532 0.7572 -0.0012 0.6137 -0.5284 0.5866 -0.4435 0.3839 0.8099 -0.028 0.0121 0.0159 -3.764 1.624 2.14 -1.343 0.579 0.764 -1.255 0.542 0.714 20 C 13 0.7622 -0.0525 -0.6452 0.1338 0.988 0.0777 0.6333 -0.1456 0.7601 -0.0052 7.0E-4 0.0045 -2.782 0.364 2.417 -0.993 0.13 0.863 -0.928 0.122 0.806 21 H 1 0.8645 -0.4771 -0.158 0.45 0.5949 0.666 -0.2237 -0.6469 0.729 -0.0063 0.0013 0.005 -3.363 0.706 2.657 -1.2 0.252 0.948 -1.122 0.235 0.886 22 H 1 0.9332 0.305 0.1899 -0.1975 0.8769 -0.4382 -0.3002 0.3714 0.8786 -0.0052 0.0012 0.004 -2.79 0.655 2.134 -0.995 0.234 0.762 -0.931 0.219 0.712 23 H 1 0.8983 0.1559 -0.4108 -0.3781 0.7505 -0.542 0.2238 0.6422 0.7331 -0.0045 9.0E-4 0.0037 -2.422 0.465 1.957 -0.864 0.166 0.698 -0.808 0.155 0.653 24 H 1 0.6568 0.3904 0.6452 -0.2877 -0.6611 0.6929 0.697 -0.6407 -0.3219 -0.005 0.0016 0.0034 -2.667 0.867 1.8 -0.952 0.31 0.642 -0.89 0.289 0.6 25 H 1 2.12219001e-02 -3.62134559e-02 -3.44371184e-02 0.00000000e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 6 6 6 6 1 1 1 1 1 1 1 1 6 6 6 6 1 6 1 6 1 1 1 1 1 1 0.000000091 0.000000208 0.000000722 0.000000311 0.000000680 0.000000107 -0.000000217 0.000000660 0.000000520 0.000000248 0.000000430 0.000000116 0.000000058 0.000000579 -0.000000405 0.000000192 0.000000152 -0.000000144 0.000000296 0.000000551 0.000000131 0.000000124 0.000000874 0.000000345 -0.000000327 0.000000396 0.000000544 -0.000000090 0.000000221 0.000000262 -0.000000253 -0.000000010 0.000000519 -0.000000444 -0.000000111 0.000000470 -0.000000025 -0.000000504 0.000000050 -0.000000412 -0.000000196 0.000000199 0.000000079 0.000000471 -0.000000686 -0.000000072 0.000000005 -0.000000122 -0.000000135 0.000000283 0.000000203 0.000000539 -0.000000396 -0.000000126 0.000000376 -0.000000493 -0.000000316 0.000000358 -0.000000426 -0.000000622 -0.000000350 -0.000000634 0.000000074 -0.000000257 -0.000000495 0.000000146 0.000000133 -0.000000676 -0.000000916 0.000000030 -0.000000723 -0.000000480 0.000000126 -0.000000256 -0.000000362 -0.000000376 -0.000000593 -0.000000228 0.000000916 0.000000395 (Enter /u/local/apps/gaussian/G16_C02/g16_avx2/l716.exe) open 1 0 1 -390.006893754125 -390.041339558754 -0.034445804629 -390.083607592984 -0.042268034230 -390.089088144039 -0.005480551054 -390.090957842893 -0.001869698855 -390.091630532413 -0.000672689520 -390.091778814535 -0.000148282121 -390.091822013880 -0.000043199345 -390.091843254893 -0.000021241013 -390.091854982768 -0.000011727875 -390.091857505376 -0.000002522608 -390.091858419424 -0.000000914048 -390.091833923283 0.000024496141 -390.091834136917 -0.000000213634 -390.091834151699 -0.000000014781 -390.091834157921 -0.000000006223 -390.091834162530 -0.000000004609 -390.091834165003 -0.000000002473 -390.091834165759 -0.000000000757 -390.091834166015 -0.000000000255 -390.091834166115 -0.000000000100 -390.091834166151 -0.000000000036 -390.091834166161 -0.000000000010 -390.091834166160 0.000000000001 -390.091834166 24 0.7398 3.853091554260e+02 -1.927401594276e+03 6.387011870360e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221114192 LenY= 3221060851 Requested convergence on RMS density matrix=1.00D-08 within 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. 0.7398 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -390.007639163092 -390.042916857520 -0.035277694428 -390.087259194602 -0.044342337082 -390.092958524910 -0.005699330308 -390.095179594164 -0.002221069254 -390.095844922695 -0.000665328531 -390.096034511605 -0.000189588910 -390.096115108833 -0.000080597228 -390.096163026572 -0.000047917739 -390.096190090265 -0.000027063693 -390.096196111670 -0.000006021405 -390.096198514363 -0.000002402694 -390.096186427131 0.000012087233 -390.096186656234 -0.000000229103 -390.096186678119 -0.000000021886 -390.096186689129 -0.000000011009 -390.096186699683 -0.000000010554 -390.096186706261 -0.000000006579 -390.096186709209 -0.000000002948 -390.096186710523 -0.000000001313 -390.096186710840 -0.000000000317 -390.096186710927 -0.000000000087 -390.096186710943 -0.000000000016 -390.096186710945 -0.000000000002 -390.096186711 24 0.6448 3.853311982946e+02 -1.927717779738e+03 6.388378873853e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221114192 LenY= 3221060851 Requested convergence on RMS density matrix=1.00D-08 within 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. 0.6448 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -390.009983906116 -390.046187120637 -0.036203214521 -390.092501667630 -0.046314546993 -390.098480873627 -0.005979205996 -390.100958301666 -0.002477428040 -390.101598690629 -0.000640388962 -390.101831512853 -0.000232822224 -390.101964205322 -0.000132692469 -390.102045890454 -0.000081685132 -390.102090346863 -0.000044456409 -390.102099660770 -0.000009313907 -390.102102712935 -0.000003052165 -390.102094278285 0.000008434650 -390.102094533629 -0.000000255345 -390.102094555977 -0.000000022348 -390.102094569137 -0.000000013159 -390.102094578307 -0.000000009170 -390.102094584313 -0.000000006006 -390.102094589359 -0.000000005047 -390.102094592064 -0.000000002704 -390.102094592975 -0.000000000911 -390.102094593182 -0.000000000207 -390.102094593200 -0.000000000018 -390.102094593200 0.000000000000 -390.102094593 24 0.5638 3.853625286422e+02 -1.928100553503e+03 6.390038001339e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221114192 LenY= 3221060851 Requested convergence on RMS density matrix=1.00D-08 within 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. 0.5638 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -390.013099950531 -390.050267890233 -0.037167939703 -390.098344286781 -0.048076396547 -390.104619501194 -0.006275214414 -390.107266963096 -0.002647461901 -390.107920497597 -0.000653534501 -390.108211940346 -0.000291442749 -390.108417726641 -0.000205786296 -390.108541273952 -0.000123547311 -390.108604014648 -0.000062740696 -390.108615683377 -0.000011668729 -390.108617749455 -0.000002066078 -390.108587363975 0.000030385480 -390.108587602851 -0.000000238875 -390.108587614304 -0.000000011454 -390.108587622232 -0.000000007928 -390.108587624359 -0.000000002127 -390.108587625214 -0.000000000855 -390.108587625648 -0.000000000434 -390.108587625933 -0.000000000285 -390.108587626107 -0.000000000174 -390.108587626303 -0.000000000196 -390.108587626348 -0.000000000045 -390.108587626352 -0.000000000004 -390.108587626 24 0.4929 3.853968606299e+02 -1.928492969490e+03 6.391731891670e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221114192 LenY= 3221060851 Requested convergence on RMS density matrix=1.00D-08 within 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. 0.4929 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -390.016113520272 -390.054263973696 -0.038150453424 -390.104014797479 -0.049750823783 -390.110563388272 -0.006548590793 -390.113357746339 -0.002794358066 -390.114069363304 -0.000711616965 -390.114445335673 -0.000375972370 -390.114753132940 -0.000307797267 -390.114919139516 -0.000166006576 -390.115006982892 -0.000087843376 -390.115023805331 -0.000016822439 -390.115025628132 -0.000001822801 -390.114989986044 0.000035642088 -390.114990319663 -0.000000333619 -390.114990343895 -0.000000024233 -390.114990362511 -0.000000018615 -390.114990371212 -0.000000008701 -390.114990377068 -0.000000005856 -390.114990380762 -0.000000003694 -390.114990384925 -0.000000004163 -390.114990387522 -0.000000002597 -390.114990387891 -0.000000000369 -390.114990387931 -0.000000000040 -390.114990387935 -0.000000000004 -390.114990388 24 0.4221 3.854314330073e+02 -1.928859756423e+03 6.393293043106e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221114192 LenY= 3221060851 Requested convergence on RMS density matrix=1.00D-08 within 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. 0.4221 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -390.018162134300 -390.057384396679 -0.039222262379 -390.108962259680 -0.051577863001 -390.115790842495 -0.006828582815 -390.118774431457 -0.002983588962 -390.119595316284 -0.000820884827 -390.120086136437 -0.000490820152 -390.120504711900 -0.000418575464 -390.120723012361 -0.000218300461 -390.120846965682 -0.000123953321 -390.120868277483 -0.000021311801 -390.120871561163 -0.000003283680 -390.120871760910 -0.000000199747 -390.120849299209 0.000022461700 -390.120849563595 -0.000000264385 -390.120849577438 -0.000000013843 -390.120849582680 -0.000000005242 -390.120849587290 -0.000000004610 -390.120849591909 -0.000000004619 -390.120849596882 -0.000000004973 -390.120849602773 -0.000000005890 -390.120849605105 -0.000000002333 -390.120849605669 -0.000000000564 -390.120849605786 -0.000000000117 -390.120849605820 -0.000000000034 -390.120849605835 -0.000000000015 -390.120849605836 -0.000000000001 -390.120849606 27 0.3378 3.854644723971e+02 -1.929165859398e+03 6.394551203954e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221114192 LenY= 3221060851 Requested convergence on RMS density matrix=1.00D-08 within 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. 0.3378 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -390.018356039379 -390.058888494174 -0.040532454795 -390.112692158444 -0.053803664270 -390.119946316490 -0.007254158046 -390.123197891230 -0.003251574741 -390.124171935620 -0.000974044389 -390.124804423747 -0.000632488127 -390.125369700992 -0.000565277245 -390.125700253280 -0.000330552288 -390.125881107013 -0.000180853734 -390.125911989698 -0.000030882685 -390.125921691585 -0.000009701886 -390.125922845077 -0.000001153492 -390.125919384268 0.000003460809 -390.125919681346 -0.000000297077 -390.125919699671 -0.000000018325 -390.125919706765 -0.000000007094 -390.125919711277 -0.000000004513 -390.125919713867 -0.000000002589 -390.125919715701 -0.000000001835 -390.125919716880 -0.000000001178 -390.125919717483 -0.000000000603 -390.125919718201 -0.000000000718 -390.125919718828 -0.000000000627 -390.125919719503 -0.000000000675 -390.125919719781 -0.000000000278 -390.125919719820 -0.000000000039 -390.125919719822 -0.000000000002 -390.125919720 28 0.2307 3.854928654677e+02 -1.929351982807e+03 6.395223721050e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221114192 LenY= 3221060851 Requested convergence on RMS density matrix=1.00D-08 within 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. 0.2307 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -390.016066633192 -390.058257887678 -0.042191254485 -390.115045059216 -0.056787171538 -390.122884620163 -0.007839560947 -390.126497954942 -0.003613334778 -390.127683937356 -0.001185982414 -390.128525293161 -0.000841355806 -390.129326921919 -0.000801628757 -390.129790307592 -0.000463385673 -390.130083199862 -0.000292892270 -390.130156715879 -0.000073516017 -390.130200383656 -0.000043667777 -390.130216956714 -0.000016573059 -390.130225356589 -0.000008399874 -390.130228093533 -0.000002736944 -390.130229587225 -0.000001493692 -390.130229690577 -0.000000103352 -390.130217732616 0.000011957961 -390.130218039430 -0.000000306814 -390.130218070372 -0.000000030942 -390.130218085467 -0.000000015095 -390.130218102482 -0.000000017015 -390.130218120390 -0.000000017908 -390.130218151706 -0.000000031316 -390.130218255573 -0.000000103867 -390.130218466956 -0.000000211383 -390.130218619145 -0.000000152189 -390.130218630248 -0.000000011103 -390.130218630770 -0.000000000522 -390.130218630925 -0.000000000155 -390.130218631006 -0.000000000082 -390.130218631018 -0.000000000012 -390.130218631020 -0.000000000002 -390.130218631019 0.000000000001 -390.130218631 34 0.0752 3.855081104674e+02 -1.929336398970e+03 6.394947900635e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221114192 LenY= 3221060851 Requested convergence on RMS density matrix=1.00D-08 within 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. 0.0752 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -390.011213035480 -390.055461114440 -0.044248078960 -390.116189031047 -0.060727916607 -390.124692594580 -0.008503563533 -390.128785382040 -0.004092787460 -390.130251601798 -0.001466219758 -390.131372119365 -0.001120517566 -390.132507843267 -0.001135723902 -390.133188709068 -0.000680865801 -390.133613258622 -0.000424549553 -390.133732171305 -0.000118912684 -390.133849820259 -0.000117648954 -390.133904198766 -0.000054378507 -390.133933657734 -0.000029458968 -390.133941328579 -0.000007670845 -390.133941571403 -0.000000242824 -390.133941570980 0.000000000423 -390.133928831556 0.000012739424 -390.133929027429 -0.000000195873 -390.133929033676 -0.000000006248 -390.133929038267 -0.000000004591 -390.133929040294 -0.000000002027 -390.133929042295 -0.000000002001 -390.133929044111 -0.000000001816 -390.133929045283 -0.000000001172 -390.133929045819 -0.000000000536 -390.133929046683 -0.000000000865 -390.133929048734 -0.000000002050 -390.133929052920 -0.000000004186 -390.133929057975 -0.000000005055 -390.133929058696 -0.000000000721 -390.133929058703 -0.000000000008 -390.133929058705 -0.000000000001 -390.133929059 33 -0.0000 3.855285921487e+02 -1.929158805590e+03 6.393851328983e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221114192 LenY= 3221060851 Requested convergence on RMS density matrix=1.00D-08 within 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 -390.006894859004 -390.052913295001 -0.046018435997 -390.117137197188 -0.064223902187 -390.126219921225 -0.009082724038 -390.130747291378 -0.004527370153 -390.132453545157 -0.001706253779 -390.133834349910 -0.001380804753 -390.135239276121 -0.001404926211 -390.136045122909 -0.000805846788 -390.136549576327 -0.000504453418 -390.136652528942 -0.000102952615 -390.136775633378 -0.000123104436 -390.136817633392 -0.000042000014 -390.136822798509 -0.000005165117 -390.136823411560 -0.000000613051 -390.136833457120 -0.000010045559 -390.136833687949 -0.000000230829 -390.136833701360 -0.000000013411 -390.136833707018 -0.000000005659 -390.136833710982 -0.000000003963 -390.136833714224 -0.000000003242 -390.136833716391 -0.000000002167 -390.136833716907 -0.000000000517 -390.136833717115 -0.000000000208 -390.136833717280 -0.000000000165 -390.136833717560 -0.000000000280 -390.136833718072 -0.000000000512 -390.136833718634 -0.000000000562 -390.136833718694 -0.000000000060 -390.136833718699 -0.000000000006 -390.136833719 30 -0.0000 3.855500836477e+02 -1.928583251467e+03 6.390791492354e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221114192 LenY= 3221060851 Requested convergence on RMS density matrix=1.00D-08 within 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 -390.003718191080 -390.051062299658 -0.047344108578 -390.118172766502 -0.067110466845 -390.127643424548 -0.009470658046 -390.132525012501 -0.004881587953 -390.134390687236 -0.001865674735 -390.135957773992 -0.001567086755 -390.137536172538 -0.001578398547 -390.138396903377 -0.000860730838 -390.138888855353 -0.000491951976 -390.139000548738 -0.000111693385 -390.139089552957 -0.000089004219 -390.139103589663 -0.000014036706 -390.139104064271 -0.000000474609 -390.139122347011 -0.000018282740 -390.139122553480 -0.000000206469 -390.139122572836 -0.000000019356 -390.139122580789 -0.000000007953 -390.139122589524 -0.000000008735 -390.139122597216 -0.000000007692 -390.139122599975 -0.000000002758 -390.139122600716 -0.000000000741 -390.139122601302 -0.000000000587 -390.139122602350 -0.000000001048 -390.139122603862 -0.000000001511 -390.139122604334 -0.000000000473 -390.139122604429 -0.000000000094 -390.139122604434 -0.000000000005 -390.139122604436 -0.000000000002 -390.139122604 29 0.0000 3.855345441140e+02 -1.927464593832e+03 6.385240639805e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221114192 LenY= 3221060851 Requested convergence on RMS density matrix=1.00D-08 within 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 -390.002342183767 -390.050508526687 -0.048166342919 -390.119245825082 -0.068737298395 -390.129011989529 -0.009766164447 -390.134123353336 -0.005111363807 -390.136096974271 -0.001973620935 -390.137760618780 -0.001663644509 -390.139450274072 -0.001689655293 -390.140322576410 -0.000872302337 -390.140813947404 -0.000491370994 -390.140904546740 -0.000090599337 -390.140969364678 -0.000064817938 -390.140974776853 -0.000005412175 -390.140992237003 -0.000017460150 -390.140992478107 -0.000000241104 -390.140992512866 -0.000000034760 -390.140992528351 -0.000000015484 -390.140992548917 -0.000000020566 -390.140992562900 -0.000000013983 -390.140992568488 -0.000000005588 -390.140992570671 -0.000000002183 -390.140992572776 -0.000000002105 -390.140992576571 -0.000000003796 -390.140992579532 -0.000000002961 -390.140992580101 -0.000000000569 -390.140992580182 -0.000000000081 -390.140992580187 -0.000000000005 -390.140992580184 0.000000000003 -390.140992580 28 -0.0000 3.855490813958e+02 -1.926449341518e+03 6.380057412898e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221114192 LenY= 3221060851 Requested convergence on RMS density matrix=1.00D-08 within 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 -390.000087473606 -390.049203364279 -0.049115890673 -390.120199385191 -0.070996020911 -390.130147227654 -0.009947842463 -390.135516091343 -0.005368863689 -390.137580567889 -0.002064476546 -390.139385226059 -0.001804658170 -390.141140671518 -0.001755445458 -390.142029918794 -0.000889247277 -390.142480742566 -0.000450823772 -390.142551858330 -0.000071115764 -390.142593568357 -0.000041710027 -390.142595687259 -0.000002118902 -390.142613188860 -0.000017501601 -390.142613469500 -0.000000280639 -390.142613506999 -0.000000037499 -390.142613522626 -0.000000015628 -390.142613543602 -0.000000020975 -390.142613554985 -0.000000011383 -390.142613558224 -0.000000003239 -390.142613559478 -0.000000001254 -390.142613560395 -0.000000000916 -390.142613561713 -0.000000001318 -390.142613563181 -0.000000001468 -390.142613563618 -0.000000000437 -390.142613563655 -0.000000000037 -390.142613563661 -0.000000000006 -390.142613564 27 0.0000 3.855084366447e+02 -1.925078545547e+03 6.373424546477e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221114192 LenY= 3221060851 Requested convergence on RMS density matrix=1.00D-08 within 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 -390.000392671746 -390.049773174249 -0.049380502503 -390.121388152276 -0.071614978027 -390.131444598213 -0.010056445936 -390.136947389448 -0.005502791235 -390.139065377669 -0.002117988221 -390.140916117598 -0.001850739929 -390.142722062843 -0.001805945245 -390.143609161012 -0.000887098169 -390.144040725679 -0.000431564666 -390.144108088127 -0.000067362448 -390.144139019427 -0.000030931300 -390.144140154993 -0.000001135566 -390.144156923526 -0.000016768533 -390.144157170045 -0.000000246519 -390.144157198964 -0.000000028919 -390.144157211193 -0.000000012229 -390.144157226030 -0.000000014836 -390.144157235400 -0.000000009370 -390.144157238277 -0.000000002877 -390.144157238897 -0.000000000620 -390.144157239282 -0.000000000386 -390.144157239929 -0.000000000646 -390.144157240562 -0.000000000633 -390.144157240822 -0.000000000260 -390.144157240861 -0.000000000039 -390.144157240866 -0.000000000005 -390.144157241 27 -0.0000 3.855276281928e+02 -1.924100385827e+03 6.368412701854e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221114192 LenY= 3221060851 Requested convergence on RMS density matrix=1.00D-08 within 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 -389.999660289146 -390.049597070242 -0.049936781096 -390.122425658072 -0.072828587830 -390.132603101935 -0.010177443864 -390.138241471948 -0.005638370012 -390.140384666451 -0.002143194503 -390.142281176989 -0.001896510538 -390.144121444749 -0.001840267760 -390.144996315688 -0.000874870939 -390.145397004546 -0.000400688858 -390.145462336714 -0.000065332169 -390.145483273192 -0.000020936477 -390.145484047106 -0.000000773915 -390.145498321369 -0.000014274262 -390.145498568452 -0.000000247084 -390.145498596495 -0.000000028042 -390.145498610162 -0.000000013667 -390.145498623982 -0.000000013820 -390.145498634578 -0.000000010596 -390.145498637385 -0.000000002807 -390.145498637661 -0.000000000276 -390.145498637776 -0.000000000114 -390.145498637956 -0.000000000180 -390.145498638160 -0.000000000205 -390.145498638359 -0.000000000198 -390.145498638401 -0.000000000042 -390.145498638405 -0.000000000005 -390.145498638 27 -0.0000 3.855002513594e+02 -1.922659076466e+03 6.361385281855e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221114192 LenY= 3221060851 Requested convergence on RMS density matrix=1.00D-08 within 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 -390.000529511184 -390.050443935721 -0.049914424536 -390.123544394523 -0.073100458802 -390.133690135721 -0.010145741198 -390.139432801205 -0.005742665485 -390.141601717867 -0.002168916662 -390.143533100508 -0.001931382641 -390.145400819183 -0.001867718675 -390.146264176365 -0.000863357181 -390.146654435145 -0.000390258780 -390.146713959391 -0.000059524245 -390.146731735954 -0.000017776564 -390.146743015105 -0.000011279151 -390.146743279644 -0.000000264539 -390.146743316209 -0.000000036564 -390.146743335444 -0.000000019236 -390.146743352915 -0.000000017470 -390.146743366484 -0.000000013569 -390.146743369321 -0.000000002837 -390.146743369461 -0.000000000140 -390.146743369475 -0.000000000014 -390.146743369480 -0.000000000005 -390.146743369 22 0.0000 3.855047200621e+02 -1.921682275355e+03 6.356463456937e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221114192 LenY= 3221060851 Requested convergence on RMS density matrix=1.00D-08 within 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 -390.000954988004 -390.051088784892 -0.050133796888 -390.124670327470 -0.073581542578 -390.134819500658 -0.010149173188 -390.140613750342 -0.005794249684 -390.142771922566 -0.002158172225 -390.144715401667 -0.001943479101 -390.146579182677 -0.001863781009 -390.147436830548 -0.000857647871 -390.147813058768 -0.000376228220 -390.147867493012 -0.000054434245 -390.147884455170 -0.000016962158 -390.147898188795 -0.000013733624 -390.147898456744 -0.000000267949 -390.147898495386 -0.000000038642 -390.147898512873 -0.000000017487 -390.147898534169 -0.000000021297 -390.147898545159 -0.000000010990 -390.147898547787 -0.000000002627 -390.147898548021 -0.000000000234 -390.147898548114 -0.000000000093 -390.147898548211 -0.000000000097 -390.147898548300 -0.000000000089 -390.147898548423 -0.000000000123 -390.147898548474 -0.000000000051 -390.147898548475 -0.000000000000 -390.147898548 26 0.0000 3.854857019585e+02 -1.920299916294e+03 6.349690194134e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221114192 LenY= 3221060851 Requested convergence on RMS density matrix=1.00D-08 within 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 -390.001224711186 -390.051552959155 -0.050328247970 -390.125643614496 -0.074090655340 -390.135856614079 -0.010212999584 -390.141758140042 -0.005901525962 -390.143956223173 -0.002198083131 -390.145941331929 -0.001985108756 -390.147813296597 -0.001871964668 -390.148671994793 -0.000858698196 -390.149022749248 -0.000350754455 -390.149070790928 -0.000048041680 -390.149084018607 -0.000013227680 -390.149095698544 -0.000011679936 -390.149095964661 -0.000000266117 -390.149095998572 -0.000000033911 -390.149096013604 -0.000000015032 -390.149096030661 -0.000000017057 -390.149096040549 -0.000000009888 -390.149096043325 -0.000000002776 -390.149096043605 -0.000000000280 -390.149096043718 -0.000000000113 -390.149096043847 -0.000000000129 -390.149096043966 -0.000000000119 -390.149096044117 -0.000000000152 -390.149096044163 -0.000000000046 -390.149096044173 -0.000000000009 -390.149096044 26 -0.0000 3.854917876710e+02 -1.919271181001e+03 6.344515826753e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221114192 LenY= 3221060851 Requested convergence on RMS density matrix=1.00D-08 within 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 -390.002443123799 -390.052671136270 -0.050228012471 -390.126801960330 -0.074130824059 -390.136921979791 -0.010120019461 -390.142876170727 -0.005954190935 -390.145048189466 -0.002172018739 -390.147026917490 -0.001978728024 -390.148884169627 -0.001857252138 -390.149738103826 -0.000853934199 -390.150085484205 -0.000347380378 -390.150134760575 -0.000049276370 -390.150147050926 -0.000012290351 -390.150153409263 -0.000006358337 -390.150153670118 -0.000000260854 -390.150153704937 -0.000000034819 -390.150153721264 -0.000000016326 -390.150153738609 -0.000000017345 -390.150153750287 -0.000000011678 -390.150153753203 -0.000000002916 -390.150153753443 -0.000000000240 -390.150153753523 -0.000000000079 -390.150153753610 -0.000000000087 -390.150153753691 -0.000000000081 -390.150153753810 -0.000000000119 -390.150153753857 -0.000000000046 -390.150153753862 -0.000000000006 -390.150153754 26 -0.0000 3.854730187877e+02 -1.917840269731e+03 6.337481083315e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221114192 LenY= 3221060851 Requested convergence on RMS density matrix=1.00D-08 within 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 -390.002737979392 -390.053133758649 -0.050395779257 -390.127589891464 -0.074456132814 -390.137791205293 -0.010201313830 -390.143773152671 -0.005981947378 -390.145987190193 -0.002214037522 -390.147997453889 -0.002010263696 -390.149873500600 -0.001876046711 -390.150709176957 -0.000835676357 -390.151061542191 -0.000352365233 -390.151110185958 -0.000048643768 -390.151122605343 -0.000012419385 -390.151120509195 0.000002096147 -390.151120759088 -0.000000249892 -390.151120783979 -0.000000024892 -390.151120795042 -0.000000011063 -390.151120805500 -0.000000010457 -390.151120811979 -0.000000006479 -390.151120814535 -0.000000002555 -390.151120814720 -0.000000000186 -390.151120814733 -0.000000000012 -390.151120814739 -0.000000000006 -390.151120814746 -0.000000000007 -390.151120814749 -0.000000000003 -390.151120814756 -0.000000000006 -390.151120814759 -0.000000000003 -390.151120814760 -0.000000000000 -390.151120815 27 -0.0000 3.854756731904e+02 -1.916655499046e+03 6.331551398626e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221114192 LenY= 3221060851 Requested convergence on RMS density matrix=1.00D-08 within 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 -390.003348126782 -390.053742657233 -0.050394530451 -390.128429619780 -0.074686962547 -390.138512416659 -0.010082796878 -390.144660400993 -0.006147984334 -390.146825516183 -0.002165115190 -390.148794580354 -0.001969064172 -390.150631330153 -0.001836749799 -390.151467181032 -0.000835850879 -390.151792851535 -0.000325670504 -390.151839333338 -0.000046481803 -390.151845347228 -0.000006013890 -390.151836286722 0.000009060506 -390.151836550865 -0.000000264143 -390.151836587228 -0.000000036363 -390.151836609186 -0.000000021958 -390.151836629325 -0.000000020139 -390.151836642870 -0.000000013545 -390.151836645821 -0.000000002951 -390.151836645982 -0.000000000161 -390.151836646016 -0.000000000034 -390.151836646030 -0.000000000014 -390.151836646049 -0.000000000019 -390.151836646072 -0.000000000023 -390.151836646096 -0.000000000024 -390.151836646104 -0.000000000008 -390.151836646104 0.000000000000 -390.151836646 27 -0.0000 3.854661510470e+02 -1.915370671780e+03 6.325191932001e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221114192 LenY= 3221060851 Requested convergence on RMS density matrix=1.00D-08 within 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 -390.004194294136 -390.054536494963 -0.050342200828 -390.129145701142 -0.074609206178 -390.139313885755 -0.010168184613 -390.145336712573 -0.006022826819 -390.147557988026 -0.002221275452 -390.149575636715 -0.002017648689 -390.151451706665 -0.001876069950 -390.152299080520 -0.000847373855 -390.152639061138 -0.000339980617 -390.152683320880 -0.000044259742 -390.152694205746 -0.000010884866 -390.152679314516 0.000014891230 -390.152679548452 -0.000000233936 -390.152679571808 -0.000000023356 -390.152679583915 -0.000000012107 -390.152679593217 -0.000000009302 -390.152679600895 -0.000000007677 -390.152679603651 -0.000000002756 -390.152679603828 -0.000000000177 -390.152679603850 -0.000000000022 -390.152679603855 -0.000000000005 -390.152679603863 -0.000000000008 -390.152679603874 -0.000000000011 -390.152679603885 -0.000000000011 -390.152679603889 -0.000000000004 -390.152679603892 -0.000000000004 -390.152679604 27 -0.0000 3.854527666981e+02 -1.914131805609e+03 6.319081338388e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221114192 LenY= 3221060851 Requested convergence on RMS density matrix=1.00D-08 within 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 -390.004635789463 -390.055053385658 -0.050417596195 -390.130022143179 -0.074968757520 -390.140128652972 -0.010106509793 -390.146299723469 -0.006171070497 -390.148493728936 -0.002194005468 -390.150496277761 -0.002002548825 -390.152362676973 -0.001866399211 -390.153200851428 -0.000838174455 -390.153518273172 -0.000317421743 -390.153559389431 -0.000041116259 -390.153566649254 -0.000007259822 -390.153545965993 0.000020683260 -390.153546228519 -0.000000262526 -390.153546254838 -0.000000026319 -390.153546269605 -0.000000014767 -390.153546279962 -0.000000010357 -390.153546289011 -0.000000009049 -390.153546292141 -0.000000003130 -390.153546292363 -0.000000000221 -390.153546292397 -0.000000000035 -390.153546292417 -0.000000000020 -390.153546292432 -0.000000000015 -390.153546292458 -0.000000000026 -390.153546292481 -0.000000000023 -390.153546292486 -0.000000000006 -390.153546292 26 0.0000 3.854561669098e+02 -1.912958523643e+03 6.313204159837e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221114192 LenY= 3221060851 Requested convergence on RMS density matrix=1.00D-08 within 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 -390.005052393622 -390.055549477769 -0.050497084147 -390.130660020161 -0.075110542391 -390.140807242438 -0.010147222278 -390.147039277973 -0.006232035535 -390.149230843746 -0.002191565773 -390.151227697463 -0.001996853716 -390.153091537155 -0.001863839693 -390.153923175907 -0.000831638752 -390.154235167214 -0.000311991307 -390.154276817655 -0.000041650441 -390.154283252132 -0.000006434477 -390.154258157439 0.000025094693 -390.154258428781 -0.000000271342 -390.154258458026 -0.000000029245 -390.154258475341 -0.000000017315 -390.154258487851 -0.000000012511 -390.154258498777 -0.000000010925 -390.154258502208 -0.000000003431 -390.154258502447 -0.000000000239 -390.154258502506 -0.000000000060 -390.154258502545 -0.000000000039 -390.154258502590 -0.000000000046 -390.154258502658 -0.000000000068 -390.154258502699 -0.000000000041 -390.154258502701 -0.000000000002 -390.154258503 26 -0.0000 3.854523076356e+02 -1.911675053489e+03 6.306808558321e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221114192 LenY= 3221060851 Requested convergence on RMS density matrix=1.00D-08 within 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 -390.006112163081 -390.056411518897 -0.050299355816 -390.131414762381 -0.075003243485 -390.141494053105 -0.010079290724 -390.147710990534 -0.006216937428 -390.149910971200 -0.002199980666 -390.151909548398 -0.001998577198 -390.153788430425 -0.001878882028 -390.154620927194 -0.000832496769 -390.154936214574 -0.000315287380 -390.154980013424 -0.000043798850 -390.154986841496 -0.000006828071 -390.154952342728 0.000034498768 -390.154952613391 -0.000000270664 -390.154952633931 -0.000000020540 -390.154952649095 -0.000000015164 -390.154952656400 -0.000000007305 -390.154952663024 -0.000000006624 -390.154952666005 -0.000000002981 -390.154952666248 -0.000000000244 -390.154952666273 -0.000000000025 -390.154952666274 -0.000000000001 -390.154952666 22 0.0000 3.854353978262e+02 -1.910227072608e+03 6.299672932297e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221114192 LenY= 3221060851 Requested convergence on RMS density matrix=1.00D-08 within 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 -390.011670143949 -390.045208392969 -0.033538249020 -390.084659701780 -0.039451308811 -390.090092006864 -0.005432305084 -390.091380525798 -0.001288518934 -390.091919419587 -0.000538893789 -390.091992294655 -0.000072875068 -390.092003522249 -0.000011227593 -390.092006618576 -0.000003096327 -390.092007745852 -0.000001127276 -390.091981170798 0.000026575054 -390.091981406317 -0.000000235519 -390.091981427986 -0.000000021669 -390.091981436333 -0.000000008347 -390.091981442034 -0.000000005701 -390.091981444107 -0.000000002073 -390.091981444683 -0.000000000576 -390.091981444760 -0.000000000078 -390.091981444779 -0.000000000019 -390.091981444782 -0.000000000003 -390.091981445 20 0.9254 3.852814846014e+02 -1.926932142888e+03 6.385035451776e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221114192 LenY= 3221060851 Requested convergence on RMS density matrix=1.00D-08 within 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. 0.9254 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -390.016908772680 -390.050531795767 -0.033623023086 -390.090121154867 -0.039589359100 -390.095520366291 -0.005399211424 -390.096714047931 -0.001193681640 -390.097190086857 -0.000476038926 -390.097253779578 -0.000063692721 -390.097265688375 -0.000011908797 -390.097269151860 -0.000003463485 -390.097270482824 -0.000001330964 -390.097244683512 0.000025799311 -390.097244975700 -0.000000292188 -390.097245004438 -0.000000028738 -390.097245016186 -0.000000011748 -390.097245023238 -0.000000007052 -390.097245025422 -0.000000002184 -390.097245026230 -0.000000000808 -390.097245026363 -0.000000000133 -390.097245026378 -0.000000000015 -390.097245026380 -0.000000000001 -390.097245026 20 0.9785 3.852725679962e+02 -1.926782005182e+03 6.384406045243e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221114192 LenY= 3221060851 Requested convergence on RMS density matrix=1.00D-08 within 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. 0.9785 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -390.023579748619 -390.057548052726 -0.033968304108 -390.098061108053 -0.040513055327 -390.103420449499 -0.005359341446 -390.104607438094 -0.001186988595 -390.105034057719 -0.000426619625 -390.105096137556 -0.000062079837 -390.105109957418 -0.000013819862 -390.105113439676 -0.000003482258 -390.105114459137 -0.000001019461 -390.105086835619 0.000027623518 -390.105087107249 -0.000000271630 -390.105087133070 -0.000000025821 -390.105087142653 -0.000000009583 -390.105087149642 -0.000000006989 -390.105087151965 -0.000000002323 -390.105087152696 -0.000000000731 -390.105087152779 -0.000000000083 -390.105087152788 -0.000000000009 -390.105087152793 -0.000000000005 -390.105087153 20 1.0068 3.852683499373e+02 -1.926730869752e+03 6.384184587113e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221114192 LenY= 3221060851 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 1.0068 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -390.031277774757 -390.065705372626 -0.034427597869 -390.107454652728 -0.041749280102 -390.112756821125 -0.005302168397 -390.113956148371 -0.001199327247 -390.114329814039 -0.000373665668 -390.114390561591 -0.000060747552 -390.114405110641 -0.000014549049 -390.114407984242 -0.000002873602 -390.114388140448 0.000019843794 -390.114388559896 -0.000000419448 -390.114388624895 -0.000000065000 -390.114388659887 -0.000000034991 -390.114388685354 -0.000000025468 -390.114388691623 -0.000000006268 -390.114388692905 -0.000000001282 -390.114388693066 -0.000000000162 -390.114388693092 -0.000000000026 -390.114388693102 -0.000000000009 -390.114388693 19 1.0217 3.852641992453e+02 -1.926760752027e+03 6.384318732059e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221114192 LenY= 3221060851 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 1.0217 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -390.039720002269 -390.074608982295 -0.034888980026 -390.117533045629 -0.042924063334 -390.122687200606 -0.005154154977 -390.123876606650 -0.001189406044 -390.124195851162 -0.000319244512 -390.124254097784 -0.000058246622 -390.124268455609 -0.000014357825 -390.124270829344 -0.000002373735 -390.124256604169 0.000014225175 -390.124256976708 -0.000000372539 -390.124257042965 -0.000000066256 -390.124257070541 -0.000000027576 -390.124257099746 -0.000000029205 -390.124257104431 -0.000000004685 -390.124257105200 -0.000000000770 -390.124257105314 -0.000000000114 -390.124257105323 -0.000000000009 -390.124257105333 -0.000000000010 -390.124257105 19 1.0300 3.852610801268e+02 -1.926878818491e+03 6.384855016210e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221114192 LenY= 3221060851 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 1.0300 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -390.048729998297 -390.083934628639 -0.035204630343 -390.127500631859 -0.043566003220 -390.132540517095 -0.005039885236 -390.133687187325 -0.001146670230 -390.133956062524 -0.000268875200 -390.134011757224 -0.000055694700 -390.134025678987 -0.000013921763 -390.134027866829 -0.000002187842 -390.134005134440 0.000022732389 -390.134005566755 -0.000000432315 -390.134005641212 -0.000000074457 -390.134005666767 -0.000000025555 -390.134005693063 -0.000000026296 -390.134005698580 -0.000000005517 -390.134005699624 -0.000000001043 -390.134005699750 -0.000000000126 -390.134005699769 -0.000000000020 -390.134005699770 -0.000000000001 -390.134005700 19 1.0351 3.852606597802e+02 -1.927090254879e+03 6.385823215736e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221114192 LenY= 3221060851 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 1.0351 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -390.058412135873 -390.093630059436 -0.035217923563 -390.136967366867 -0.043337307431 -390.141840370101 -0.004873003234 -390.142899251040 -0.001058880940 -390.143125306913 -0.000226055873 -390.143178083718 -0.000052776805 -390.143191269664 -0.000013185946 -390.143193352330 -0.000002082666 -390.143175172184 0.000018180146 -390.143175536640 -0.000000364455 -390.143175603764 -0.000000067124 -390.143175635583 -0.000000031819 -390.143175669463 -0.000000033879 -390.143175674050 -0.000000004587 -390.143175674635 -0.000000000585 -390.143175674714 -0.000000000079 -390.143175674726 -0.000000000012 -390.143175674726 0.000000000000 -390.143175675 19 1.0383 3.852648162479e+02 -1.927402039164e+03 6.387256508810e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221114192 LenY= 3221060851 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 1.0383 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -390.068694001219 -390.103553106729 -0.034859105510 -390.145756875279 -0.042203768550 -390.150298643288 -0.004541768009 -390.151230050978 -0.000931407690 -390.151421967442 -0.000191916465 -390.151471170577 -0.000049203135 -390.151483161512 -0.000011990935 -390.151485120191 -0.000001958679 -390.151469266045 0.000015854147 -390.151469645425 -0.000000379381 -390.151469712306 -0.000000066881 -390.151469742759 -0.000000030452 -390.151469774950 -0.000000032191 -390.151469781148 -0.000000006198 -390.151469781905 -0.000000000757 -390.151469781971 -0.000000000066 -390.151469781983 -0.000000000012 -390.151469781983 -0.000000000000 -390.151469782 19 1.0403 3.852753936806e+02 -1.927812723951e+03 6.389142957044e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221114192 LenY= 3221060851 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 1.0403 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -390.079060120992 -390.113224779807 -0.034164658815 -390.153548858050 -0.040324078243 -390.157707529810 -0.004158671759 -390.158499976466 -0.000792446656 -390.158666431060 -0.000166454594 -390.158711488488 -0.000045057428 -390.158722093877 -0.000010605389 -390.158701234162 0.000020859715 -390.158701852426 -0.000000618264 -390.158702040898 -0.000000188473 -390.158702153428 -0.000000112530 -390.158702258024 -0.000000104596 -390.158702268906 -0.000000010881 -390.158702270229 -0.000000001323 -390.158702270448 -0.000000000219 -390.158702270461 -0.000000000014 -390.158702270473 -0.000000000011 -390.158702270 18 1.0415 3.852936808590e+02 -1.928315546537e+03 6.391445119868e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221114192 LenY= 3221060851 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 1.0415 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -390.089208349782 -390.122365415566 -0.033157065785 -390.160211217787 -0.037845802220 -390.164003165760 -0.003791947973 -390.164658345691 -0.000655179932 -390.164806140076 -0.000147794385 -390.164846677481 -0.000040537406 -390.164855651134 -0.000008973653 -390.164818471225 0.000037179909 -390.164819033960 -0.000000562734 -390.164819191596 -0.000000157636 -390.164819276807 -0.000000085211 -390.164819361925 -0.000000085119 -390.164819372867 -0.000000010941 -390.164819374112 -0.000000001245 -390.164819374320 -0.000000000208 -390.164819374331 -0.000000000012 -390.164819374332 -0.000000000000 -390.164819374 18 1.0421 3.853195944017e+02 -1.928887894513e+03 6.394053283783e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221114192 LenY= 3221060851 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 1.0421 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -390.098863691717 -390.130768333255 -0.031904641538 -390.165749351371 -0.034981018116 -390.169235178958 -0.003485827587 -390.169763174451 -0.000527995493 -390.169898002660 -0.000134828209 -390.169933810393 -0.000035807733 -390.169940886869 -0.000007076476 -390.169897465221 0.000043421648 -390.169897938585 -0.000000473364 -390.169898057769 -0.000000119184 -390.169898113963 -0.000000056194 -390.169898172162 -0.000000058199 -390.169898181798 -0.000000009637 -390.169898183112 -0.000000001314 -390.169898183343 -0.000000000231 -390.169898183358 -0.000000000015 -390.169898183362 -0.000000000004 -390.169898183 18 1.0422 3.853511872405e+02 -1.929475579651e+03 6.396710369606e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221114192 LenY= 3221060851 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 1.0422 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -390.107027379335 -390.137768880672 -0.030741501337 -390.170223747756 -0.032454867084 -390.173507579006 -0.003283831250 -390.173940472097 -0.000432893091 -390.174067254588 -0.000126782490 -390.174099044281 -0.000031789693 -390.174104336483 -0.000005292202 -390.174062754692 0.000041581790 -390.174063163848 -0.000000409156 -390.174063240396 -0.000000076548 -390.174063269809 -0.000000029413 -390.174063299119 -0.000000029310 -390.174063306051 -0.000000006931 -390.174063307361 -0.000000001311 -390.174063307600 -0.000000000239 -390.174063307621 -0.000000000020 -390.174063307623 -0.000000000002 -390.174063308 18 1.0420 3.853843487876e+02 -1.929995148466e+03 6.399024271399e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221114192 LenY= 3221060851 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 1.0420 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -390.112849004479 -390.142879177077 -0.030030172599 -390.173785734500 -0.030906557423 -390.176978759873 -0.003193025373 -390.177359914616 -0.000381154743 -390.177482371689 -0.000122457073 -390.177511387655 -0.000029015966 -390.177515450905 -0.000004063250 -390.177476697326 0.000038753579 -390.177477030128 -0.000000332802 -390.177477069017 -0.000000038889 -390.177477081085 -0.000000012068 -390.177477090493 -0.000000009408 -390.177477092936 -0.000000002443 -390.177477093692 -0.000000000756 -390.177477093923 -0.000000000231 -390.177477093942 -0.000000000020 -390.177477093940 0.000000000002 -390.177477094 18 1.0417 3.854146196084e+02 -1.930362691127e+03 6.400600800705e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221114192 LenY= 3221060851 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 1.0417 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -390.115086510091 -390.145351237757 -0.030264727666 -390.176535469532 -0.031184231775 -390.179769443954 -0.003233974422 -390.180159230925 -0.000389786970 -390.180281884419 -0.000122653494 -390.180310012107 -0.000028127688 -390.180313898031 -0.000003885924 -390.180272281646 0.000041616385 -390.180272583228 -0.000000301582 -390.180272606235 -0.000000023008 -390.180272612023 -0.000000005788 -390.180272614394 -0.000000002371 -390.180272614698 -0.000000000304 -390.180272614763 -0.000000000065 -390.180272614776 -0.000000000012 -390.180272614776 -0.000000000001 -390.180272615 17 1.0415 3.854375391803e+02 -1.930496522365e+03 6.401055985181e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221114192 LenY= 3221060851 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 1.0415 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -390.111933684486 -390.143995442179 -0.032061757693 -390.178479954075 -0.034484511896 -390.181952168060 -0.003472213985 -390.182443226390 -0.000491058330 -390.182572445126 -0.000129218736 -390.182603075087 -0.000030629961 -390.182608437764 -0.000005362677 -390.182566254791 0.000042182973 -390.182566545141 -0.000000290350 -390.182566584181 -0.000000039040 -390.182566597835 -0.000000013653 -390.182566609921 -0.000000012087 -390.182566612893 -0.000000002972 -390.182566613583 -0.000000000690 -390.182566613743 -0.000000000160 -390.182566613765 -0.000000000022 -390.182566613762 0.000000000002 -390.182566614 18 1.0413 3.854545606910e+02 -1.930381605132e+03 6.400307384982e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221114192 LenY= 3221060851 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 1.0413 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -390.103967905431 -390.138984890004 -0.035016984573 -390.179624368170 -0.040639478166 -390.183568909397 -0.003944541226 -390.184272687632 -0.000703778235 -390.184411495398 -0.000138807767 -390.184448751161 -0.000037255763 -390.184457078468 -0.000008327306 -390.184419540830 0.000037537638 -390.184419933650 -0.000000392821 -390.184420031647 -0.000000097997 -390.184420074131 -0.000000042484 -390.184420119658 -0.000000045527 -390.184420125599 -0.000000005941 -390.184420126445 -0.000000000846 -390.184420126579 -0.000000000134 -390.184420126590 -0.000000000011 -390.184420126594 -0.000000000004 -390.184420127 18 1.0413 3.854561313501e+02 -1.929940443973e+03 6.398024960773e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221114192 LenY= 3221060851 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 1.0413 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -390.093424215322 -390.131552841778 -0.038128626456 -390.179901292861 -0.048348451083 -390.184545371707 -0.004644078846 -390.185566531413 -0.001021159706 -390.185723802370 -0.000157270956 -390.185771885008 -0.000048082638 -390.185784423704 -0.000012538696 -390.185786494384 -0.000002070680 -390.185745148057 0.000041346327 -390.185745441122 -0.000000293064 -390.185745495383 -0.000000054262 -390.185745515535 -0.000000020152 -390.185745539162 -0.000000023626 -390.185745543704 -0.000000004543 -390.185745544170 -0.000000000465 -390.185745544210 -0.000000000040 -390.185745544217 -0.000000000007 -390.185745544 18 1.0415 3.854790749812e+02 -1.929568555041e+03 6.395982646496e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221114192 LenY= 3221060851 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 1.0415 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -390.087611043717 -390.127148747299 -0.039537703583 -390.180295260359 -0.053146513059 -390.185508483791 -0.005213223432 -390.186794839152 -0.001286355360 -390.186955639197 -0.000160800045 -390.187010268226 -0.000054629029 -390.187025760391 -0.000015492165 -390.187028502433 -0.000002742041 -390.186991309643 0.000037192790 -390.186991648620 -0.000000338977 -390.186991722422 -0.000000073802 -390.186991750168 -0.000000027747 -390.186991781724 -0.000000031555 -390.186991786642 -0.000000004918 -390.186991787176 -0.000000000534 -390.186991787239 -0.000000000063 -390.186991787248 -0.000000000009 -390.186991787246 0.000000000002 -390.186991787 19 1.0412 3.854470411303e+02 -1.928664690676e+03 6.391621281790e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221114192 LenY= 3221060851 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 1.0412 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -390.080072894482 -390.120954209775 -0.040881315293 -390.180117259558 -0.059163049783 -390.186227172156 -0.006109912598 -390.187917999564 -0.001690827408 -390.188101004099 -0.000183004535 -390.188166906838 -0.000065902739 -390.188187518878 -0.000020612040 -390.188191256468 -0.000003737590 -390.188152162621 0.000039093847 -390.188152540331 -0.000000377710 -390.188152634758 -0.000000094428 -390.188152671765 -0.000000037006 -390.188152713909 -0.000000042144 -390.188152719653 -0.000000005745 -390.188152720198 -0.000000000544 -390.188152720267 -0.000000000070 -390.188152720274 -0.000000000007 -390.188152720277 -0.000000000002 -390.188152720 19 1.0417 3.854458738108e+02 -1.927815130966e+03 6.387341080503e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221114192 LenY= 3221060851 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 1.0417 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -390.077577818703 -390.118799541819 -0.041221723116 -390.180402819100 -0.061603277281 -390.186927369550 -0.006524550451 -390.188819555472 -0.001892185922 -390.189005248341 -0.000185692869 -390.189074094218 -0.000068845877 -390.189096847861 -0.000022753644 -390.189101085058 -0.000004237197 -390.189051508936 0.000049576122 -390.189051913464 -0.000000404527 -390.189052018187 -0.000000104724 -390.189052059220 -0.000000041033 -390.189052106646 -0.000000047426 -390.189052113031 -0.000000006385 -390.189052113660 -0.000000000629 -390.189052113737 -0.000000000077 -390.189052113749 -0.000000000012 -390.189052113745 0.000000000004 -390.189052114 19 1.0416 3.854508881129e+02 -1.927087393334e+03 6.383666048050e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221114192 LenY= 3221060851 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 1.0416 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -390.074271841827 -390.115682797560 -0.041410955732 -390.180257680414 -0.064574882854 -390.187457038502 -0.007199358088 -390.189646651626 -0.002189613124 -390.189843080042 -0.000196428416 -390.189916474073 -0.000073394031 -390.189942386990 -0.000025912917 -390.189947268792 -0.000004881802 -390.189895257838 0.000052010954 -390.189895674809 -0.000000416971 -390.189895790215 -0.000000115405 -390.189895835974 -0.000000045759 -390.189895888114 -0.000000052140 -390.189895893841 -0.000000005727 -390.189895894422 -0.000000000581 -390.189895894512 -0.000000000090 -390.189895894528 -0.000000000016 -390.189895894526 0.000000000003 -390.189895895 19 1.0418 3.854181871599e+02 -1.926047599994e+03 6.378652232135e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221114192 LenY= 3221060851 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 1.0418 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -390.072494886744 -390.113878998901 -0.041384112157 -390.180306002178 -0.066427003277 -390.188015217576 -0.007709215398 -390.190438862525 -0.002423644949 -390.190656065391 -0.000217202866 -390.190736019743 -0.000079954352 -390.190766042083 -0.000030022340 -390.190771710156 -0.000005668073 -390.190708619155 0.000063091001 -390.190709062658 -0.000000443503 -390.190709193399 -0.000000130741 -390.190709246306 -0.000000052907 -390.190709305910 -0.000000059604 -390.190709311817 -0.000000005907 -390.190709312462 -0.000000000645 -390.190709312566 -0.000000000104 -390.190709312580 -0.000000000014 -390.190709312583 -0.000000000003 -390.190709313 19 1.0420 3.854239944653e+02 -1.925325433864e+03 6.374994235914e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221114192 LenY= 3221060851 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 1.0420 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -390.070028846357 -390.111407706048 -0.041378859691 -390.180040721515 -0.068633015467 -390.188357293503 -0.008316571988 -390.191078095984 -0.002720802482 -390.191279437650 -0.000201341666 -390.191355985494 -0.000076547844 -390.191385782503 -0.000029797009 -390.191391400506 -0.000005618003 -390.191392869375 -0.000001468869 -390.191323504534 0.000069364840 -390.191323795822 -0.000000291288 -390.191323839571 -0.000000043749 -390.191323856309 -0.000000016738 -390.191323874224 -0.000000017915 -390.191323878188 -0.000000003963 -390.191323878656 -0.000000000468 -390.191323878717 -0.000000000060 -390.191323878731 -0.000000000014 -390.191323878725 0.000000000006 -390.191323879 20 1.0420 3.854070249350e+02 -1.924455749435e+03 6.370747727048e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221114192 LenY= 3221060851 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 1.0420 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -390.071745938016 -390.112959797437 -0.041213859421 -390.180833267441 -0.067873470005 -390.188971178420 -0.008137910978 -390.191579019479 -0.002607841060 -390.191809591369 -0.000230571889 -390.191891810517 -0.000082219148 -390.191924207315 -0.000032396798 -390.191930329021 -0.000006121706 -390.191931822483 -0.000001493462 -390.191863969985 0.000067852498 -390.191864258872 -0.000000288887 -390.191864303489 -0.000000044617 -390.191864320084 -0.000000016595 -390.191864338367 -0.000000018283 -390.191864342065 -0.000000003698 -390.191864342504 -0.000000000439 -390.191864342565 -0.000000000061 -390.191864342574 -0.000000000009 -390.191864342579 -0.000000000006 -390.191864343 20 1.0421 3.854008230668e+02 -1.923779642228e+03 6.367396033764e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221114192 LenY= 3221060851 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 1.0421 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -390.065778524351 -390.106438698074 -0.040660173723 -390.178683633964 -0.072244935889 -390.188654935227 -0.009971301264 -390.192132173419 -0.003477238192 -390.192384155262 -0.000251981843 -390.192472166690 -0.000088011428 -390.192513124785 -0.000040958096 -390.192521115211 -0.000007990426 -390.192523046339 -0.000001931128 -390.192448490792 0.000074555548 -390.192448807588 -0.000000316796 -390.192448864255 -0.000000056667 -390.192448885687 -0.000000021432 -390.192448909272 -0.000000023585 -390.192448913007 -0.000000003735 -390.192448913417 -0.000000000410 -390.192448913482 -0.000000000065 -390.192448913497 -0.000000000015 -390.192448913496 0.000000000001 -390.192448913 20 1.0423 3.853941992783e+02 -1.923094980691e+03 6.364014815282e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221114192 LenY= 3221060851 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 1.0423 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 0.000 109.378 1.686 122.975 -4.643 -5.570 97.859 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 C C C C H H H H H H H H C C C C H C H C H H H H H H 13 13 13 13 1 1 1 1 1 1 1 1 13 13 13 13 1 13 1 13 1 1 1 1 1 1 0.00146 0.20375 -0.04204 0.08439 0.00446 0.00052 -0.01365 -0.01350 0.01262 0.00209 -0.00129 0.00020 0.07765 -0.12560 -0.11174 0.02821 0.00974 0.02518 0.00872 -0.01185 -0.01514 -0.00307 -0.00669 -0.01464 0.00045 0.00047 0.82128 114.52811 -23.62829 47.43545 9.96879 1.16696 -30.50795 -30.16331 28.19915 4.67102 -2.87346 0.44808 43.64912 -70.60076 -62.80690 15.85688 21.76828 14.15191 19.48259 -6.66063 -33.83515 -6.85338 -14.94167 -32.72240 1.00619 1.03938 0.29305 40.86648 -8.43116 16.92615 3.55711 0.41640 -10.88599 -10.76302 10.06216 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