Gaussian 16 27-Jun-2025 Gaussian 16 7-Dec-2021 ES64L-G16RevC.02 21 21 (5D, 7F) def2SVP 112.085 0 1 AuxInfo=1/0/N:1;2;3;10;11;12;13;18;21;4;5;6;7;8;9;14;15;16;17;19;20/rA:21nC0C0C0H0H0H0H0H0H0C0C0C0C0H0H0H0H0C0H0H0O0/rB:;;;;;;;;;;;;;;;;;;;;/rC:-1.9009,-.572,.0375;-2.5703,.7671,.0151;-3.6762,-.177,-.1418;-1.7604,-1.119,-.8973;-2.2896,1.3892,-.8426;-2.5118,1.3185,.9597;-1.9109,-1.1549,.9579;-4.0643,-.4109,-1.1343;-4.2881,-.4605,.7163;.0576,-.2306,.0975;.5142,1.0295,.2837;.8504,-1.3214,-.0692;1.9433,1.301,-.1389;-.0275,1.81,.8244;.5622,-2.2149,-.6306;2.4123,1.8861,.6814;2.0063,1.922,-1.0491;2.2812,-1.0283,.295;2.3999,-.887,1.388;2.9671,-1.8233,-.0272;2.6886,.1419,-.4026; /u/local/apps/gaussian/G16_C02/g16_avx2/g16 /u/local/apps/gaussian/G16_C02/g16_avx2/l1.exe "/work/9649656.1.houk_pod_xgold.q/Gau-29048.inp" -scrdir="/work/9649656.1.houk_pod_xgold.q/" nproc=12 mem=24GB #p uwb97xd guess=(mix,always) def2svp irc=(LQA,calcfc,maxpoints=25) 1/10=4,18=10,26=3,38=1,42=25,44=3,45=2,172=1/1,23 2/12=2,17=6,18=5,29=1,40=1/2 3/5=43,7=101,11=2,25=1,30=1,71=2,74=-58,116=2,140=1/1,2,3 4/13=-1/1 5/5=2,38=5/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1,13=1/2 6/7=2,8=2,9=2,10=2,28=1/1 7/10=1,25=1/1,2,3,16 1/10=4,18=10,26=3,42=25,44=3,45=2/23(2) 2/29=1/2 99/5=20/99 2/29=1/2 3/5=43,7=101,11=2,25=1,30=1,71=2,74=-58,116=2,140=1/1,2,3 4/13=-1/1 5/5=2,38=5/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1,13=1/2 7/10=1,25=1/1,2,3,16 1/18=10,26=3,42=25,44=3,45=2/23(-8) 2/29=1/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/5=20,9=1/99 B-TS-cyclohexadiene-O-2-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 12 12 12 1 1 1 1 1 1 12 12 12 12 1 1 1 1 12 1 1 16 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 15.9949146 0 0 0 1 1 1 1 1 1 0 0 0 0 1 1 1 1 0 1 1 0 -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 21 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. -10.31642 -10.30408 -10.28744 -10.28401 -1.11905 -0.94059 -0.88630 -0.84225 -0.73648 -0.71413 -0.69908 -0.69050 -0.59330 -0.58832 -0.57144 -0.55803 -0.54224 -0.53353 -0.49341 -0.48376 -0.47566 -0.45840 -0.45118 -0.44137 -0.40856 -0.37386 -0.34337 -0.32818 -0.23843 -0.00010 0.13460 0.13613 0.14915 0.15796 0.16883 0.18099 0.19469 0.19796 0.20972 0.21517 0.23794 0.24473 0.24521 0.25976 0.26526 0.28604 0.31361 0.34155 0.35844 0.37194 0.43097 0.46629 0.48454 0.49193 0.49998 0.53245 0.55290 0.56614 0.57118 0.58041 0.59629 0.61027 0.61783 0.63335 0.65285 0.66061 0.68517 0.69666 0.71038 0.72017 0.72776 0.73386 0.73656 0.74721 0.75305 0.75787 0.76188 0.76964 0.77236 0.78041 0.78179 0.79585 0.80507 0.81853 0.86125 0.87331 0.87551 0.92268 0.93681 0.99606 1.00714 1.02697 1.04534 1.09324 1.12738 1.16681 1.22312 1.27178 1.33499 1.35365 1.38290 1.40588 1.42839 1.47258 1.48057 1.53644 1.55838 1.57439 1.64075 1.67102 1.67975 1.70620 1.72597 1.74741 1.76599 1.77649 1.77913 1.79181 1.80291 1.82051 1.82609 1.84334 1.87293 1.88967 1.89861 1.91713 1.93736 1.94195 1.95633 1.96249 1.97661 1.98275 2.01155 2.02250 2.04711 2.08853 2.11123 2.12222 2.15297 2.17210 2.18929 2.21080 2.22228 2.24762 2.26927 2.32995 2.33602 2.37175 2.37967 2.40609 2.41237 2.45022 2.46155 2.47738 2.49976 2.51664 2.54073 2.60728 2.64632 2.73193 2.73661 2.76364 2.80044 2.85739 2.87204 2.88911 2.92271 2.92821 2.96742 2.99600 3.01962 3.04173 3.07650 3.09226 3.11636 3.17781 3.20951 3.24951 3.30184 3.48239 3.59490 -19.24651 -10.34043 -10.33766 -10.32973 -10.31613 -10.31205 -10.29627 -10.29233 -10.28940 -1.12134 -0.93383 -0.88713 -0.84753 -0.73330 -0.71997 -0.69533 -0.68582 -0.59292 -0.58959 -0.56699 -0.55994 -0.54467 -0.53094 -0.49468 -0.48474 -0.47538 -0.45714 -0.44933 -0.44017 -0.40365 -0.36686 -0.34951 -0.33213 -0.25057 0.01376 0.12582 0.13676 0.14884 0.15919 0.17095 0.18098 0.19613 0.20163 0.21047 0.21963 0.23973 0.24407 0.24624 0.25958 0.26561 0.28611 0.31243 0.34056 0.35863 0.37239 0.42842 0.46572 0.48515 0.49343 0.50117 0.53299 0.55068 0.56547 0.57555 0.58693 0.59377 0.61124 0.61866 0.63417 0.65095 0.65318 0.68850 0.69772 0.70926 0.71648 0.72826 0.73223 0.73602 0.74737 0.75319 0.76151 0.76440 0.76739 0.77300 0.77902 0.78343 0.79720 0.80694 0.81919 0.86354 0.87385 0.87444 0.92532 0.93721 0.99598 1.00937 1.02735 1.04496 1.09529 1.12819 1.16759 1.22126 1.27179 1.33419 1.35982 1.38341 1.40645 1.42773 1.47525 1.48199 1.53564 1.55722 1.57250 1.64053 1.67108 1.67907 1.70898 1.72687 1.74435 1.77146 1.77650 1.77933 1.79246 1.80332 1.81952 1.82725 1.84218 1.87287 1.88887 1.89675 1.92058 1.93510 1.93930 1.95890 1.96456 1.97722 1.98280 2.00981 2.02297 2.04630 2.08655 2.11086 2.11524 2.15580 2.17547 2.19404 2.21313 2.22085 2.24901 2.26856 2.33085 2.33445 2.36997 2.38311 2.40457 2.42136 2.44833 2.46317 2.48307 2.50063 2.50784 2.54186 2.60440 2.64178 2.73280 2.73833 2.76645 2.80057 2.86098 2.86992 2.88778 2.92464 2.92784 2.96572 2.99809 3.02042 3.04190 3.07762 3.09525 3.11649 3.17625 3.21070 3.25311 3.30098 3.48166 3.59377 -2.2400 0.1015 0.6459 2.3334 -57.4723 -51.8956 -54.8901 -0.1597 2.0025 0.9555 -2.7196 2.8571 -0.1374 -0.1597 2.0025 0.9555 -10.9483 3.1786 -2.2447 12.0043 -6.3225 7.8039 -2.9403 1.0764 -2.2348 -0.6480 -1737.6531 -364.3403 -108.8757 4.9020 9.6501 -2.3585 6.0400 -2.1784 -1.0989 -330.2478 -281.0543 -76.2909 0.7962 -6.0610 3.9395 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 112.085 AuxInfo=1/0/N:1;2;3;10;11;12;13;18;21;4;5;6;7;8;9;14;15;16;17;19;20/rA:21nC0C0C0H0H0H0H0H0H0C0C0C0C0H0H0H0H0C0H0H0O0/rB:;;;;;;;;;;;;;;;;;;;;/rC:-1.5789,-.5938,.0753;-2.5872,.5627,-.0013;-3.9812,.0506,-.1373;-1.7485,-1.2648,-.7783;-2.3334,1.2009,-.8654;-2.496,1.1905,.9007;-1.7993,-1.1975,.9719;-4.376,-.2363,-1.1157;-4.5789,-.1996,.7433;-.1024,-.2538,.0849;.4088,1.031,.1583;.8105,-1.3162,.0393;1.8821,1.2932,.017;-.2445,1.9004,.2796;.4636,-2.3519,-.0181;2.2838,1.6839,.9797;2.046,2.0882,-.7276;2.2679,-1.0237,.2009;2.5285,-.9992,1.284;2.8902,-1.8061,-.2568;2.6251,.1871,-.4159; 0.000000 1.536232 0.000000 2.496248 1.491288 0.000000 1.098836 2.155647 2.669487 0.000000 2.162225 1.103806 2.137384 2.535599 0.000000 2.169410 1.102760 2.140664 3.066972 1.773632 0.000000 1.103116 2.160115 2.747480 1.752216 3.068092 2.488574 0.000000 3.061026 2.253938 1.093430 2.841756 2.510035 3.104213 3.452756 0.000000 3.098635 2.258894 1.093278 3.385421 3.097036 2.509157 2.962155 1.870377 0.000000 1.515224 2.616911 3.897043 2.115824 2.827836 2.912218 2.134654 4.439086 4.525010 0.000000 2.568639 3.036511 4.507770 3.286536 2.931965 3.002396 3.240900 5.111072 5.170462 1.384672 0.000000 2.496467 3.882774 4.985900 2.686847 4.127746 4.237763 2.773929 5.422143 5.548681 1.401480 2.384302 0.000000 3.942506 4.528648 5.995508 4.511870 4.307899 4.467626 4.546226 6.541144 6.670932 2.517174 1.503177 2.821012 0.000000 2.836189 2.712309 4.190274 3.660549 2.482744 2.441144 3.534654 4.856117 4.838671 2.167675 1.094260 3.393758 2.227146 0.000000 2.696566 4.219298 5.053949 2.579335 4.600392 4.706629 2.726447 5.394659 5.535254 2.175555 3.387927 1.093727 3.911561 4.321164 0.000000 4.574582 5.093686 6.569995 5.295694 4.995624 4.805835 4.997389 7.240900 7.120422 3.201449 2.148656 3.472179 1.113925 2.632327 4.538355 0.000000 4.580174 4.931612 6.389584 5.063875 4.470510 4.907849 5.335728 6.840740 7.161498 3.280333 2.140794 3.701980 1.101477 2.509164 4.766737 1.770560 0.000000 3.872778 5.111646 6.349720 4.140979 5.220873 5.299729 4.143235 6.818671 6.917500 2.494860 2.771243 1.495223 2.355990 3.855998 2.251090 2.817481 3.255021 0.000000 4.300691 5.501014 6.745172 4.755572 5.753097 5.494282 4.343505 7.349291 7.172629 2.985767 3.143552 2.145059 2.697811 4.135941 2.790842 2.711407 3.716350 1.114294 0.000000 4.642480 5.973067 7.118765 4.699123 6.057869 6.271390 4.885816 7.483242 7.705072 3.388466 3.791888 2.157034 3.270548 4.883834 2.498636 3.751906 4.012392 1.099464 1.776511 0.000000 4.304035 5.242158 6.613503 4.622443 5.080949 5.381972 4.839216 7.048660 7.306887 2.807883 2.440024 2.400014 1.400974 3.413699 3.358110 2.074782 2.011570 1.405058 2.075211 2.017027 0.000000 4.4147508 0.8147896 0.7112586 Grimme-D2 -0.0115484175 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= 195 195 195 195 195 MxSgAt= 21 MxSgA2= 21. 0 forward 112.085 0 1 AuxInfo=1/0/N:1;2;3;10;11;12;13;18;21;4;5;6;7;8;9;14;15;16;17;19;20/rA:21nC0C0C0H0H0H0H0H0H0C0C0C0C0H0H0H0H0C0H0H0O0/rB:;;;;;;;;;;;;;;;;;;;;/rC:-1.9009,-.572,.0375;-2.5703,.7671,.0151;-3.6762,-.177,-.1418;-1.7604,-1.119,-.8973;-2.2896,1.3892,-.8426;-2.5118,1.3185,.9597;-1.9109,-1.1549,.9579;-4.0643,-.4109,-1.1343;-4.2881,-.4605,.7163;.0576,-.2306,.0975;.5142,1.0295,.2837;.8504,-1.3214,-.0692;1.9433,1.301,-.1389;-.0275,1.81,.8244;.5622,-2.2149,-.6306;2.4123,1.8861,.6814;2.0063,1.922,-1.0491;2.2812,-1.0283,.295;2.3999,-.887,1.388;2.9671,-1.8233,-.0272;2.6886,.1419,-.4026; 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 112.085 AuxInfo=1/0/N:1;2;3;10;11;12;13;18;21;4;5;6;7;8;9;14;15;16;17;19;20/rA:21nC0C0C0H0H0H0H0H0H0C0C0C0C0H0H0H0H0C0H0H0O0/rB:;;;;;;;;;;;;;;;;;;;;/rC:-1.901,-.572,.0375;-2.5703,.767,.0151;-3.6762,-.177,-.1418;-1.7604,-1.119,-.8973;-2.2895,1.3892,-.8426;-2.5118,1.3185,.9597;-1.9109,-1.1549,.9579;-4.0643,-.4109,-1.1343;-4.2881,-.4604,.7163;.0576,-.2306,.0975;.5142,1.0295,.2837;.8504,-1.3214,-.0692;1.9433,1.3009,-.1389;-.0275,1.81,.8244;.5622,-2.2149,-.6305;2.4123,1.8861,.6814;2.0063,1.922,-1.0491;2.2812,-1.0283,.295;2.3999,-.887,1.388;2.9671,-1.8233,-.0272;2.6886,.1419,-.4026; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 21 21 21 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0115441999 1 forward 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 112.085 AuxInfo=1/0/N:1;2;3;10;11;12;13;18;21;4;5;6;7;8;9;14;15;16;17;19;20/rA:21nC0C0C0H0H0H0H0H0H0C0C0C0C0H0H0H0H0C0H0H0O0/rB:;;;;;;;;;;;;;;;;;;;;/rC:-1.9816,-.5747,.0431;-2.6212,.7745,.023;-3.716,-.1805,-.1332;-1.7941,-1.1098,-.8907;-2.3381,1.3943,-.8351;-2.5621,1.3241,.9679;-1.9498,-1.1472,.9693;-4.1126,-.4059,-1.1249;-4.3356,-.4557,.7228;.0214,-.2259,.1053;.4606,1.0322,.2912;.7965,-1.3201,-.0612;1.8914,1.3033,-.134;-.073,1.8056,.8496;.5133,-2.2049,-.6388;2.3553,1.8865,.6902;1.9597,1.924,-1.0437;2.2289,-1.0263,.3046;2.349,-.884,1.3967;2.9136,-1.8215,-.0199;2.6364,.1438,-.3949; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 21 21 21 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0115406839 2 forward 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 112.085 AuxInfo=1/0/N:1;2;3;10;11;12;13;18;21;4;5;6;7;8;9;14;15;16;17;19;20/rA:21nC0C0C0H0H0H0H0H0H0C0C0C0C0H0H0H0H0C0H0H0O0/rB:;;;;;;;;;;;;;;;;;;;;/rC:-2.0096,-.5794,.0412;-2.6197,.7799,.0233;-3.7045,-.1861,-.1322;-1.7762,-1.1011,-.8903;-2.335,1.3973,-.8353;-2.5607,1.3278,.9687;-1.9369,-1.1401,.9722;-4.1094,-.4028,-1.123;-4.3316,-.4529,.7216;.0379,-.2234,.1056;.4583,1.0327,.2911;.7942,-1.3207,-.0608;1.8914,1.3036,-.1371;-.0657,1.7981,.869;.5169,-2.1958,-.6561;2.3492,1.8846,.6918;1.9653,1.924,-1.0459;2.2284,-1.0262,.3068;2.3502,-.883,1.398;2.9115,-1.8217,-.0203;2.6359,.1437,-.3948; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 21 21 21 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0115382166 3 forward 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 112.085 AuxInfo=1/0/N:1;2;3;10;11;12;13;18;21;4;5;6;7;8;9;14;15;16;17;19;20/rA:21nC0C0C0H0H0H0H0H0H0C0C0C0C0H0H0H0H0C0H0H0O0/rB:;;;;;;;;;;;;;;;;;;;;/rC:-2.0365,-.5841,.0393;-2.6179,.7852,.0237;-3.6939,-.1921,-.1313;-1.76,-1.0906,-.8882;-2.3321,1.4003,-.8357;-2.5594,1.3318,.9695;-1.9251,-1.1316,.9737;-4.1067,-.3995,-1.1211;-4.3281,-.4499,.7203;.0554,-.2209,.1058;.4554,1.0332,.2911;.7913,-1.3213,-.0603;1.8914,1.3039,-.1408;-.0566,1.7885,.8919;.5214,-2.1842,-.6764;2.3417,1.8821,.6936;1.9717,1.924,-1.0486;2.2278,-1.0261,.3095;2.3514,-.8819,1.3997;2.909,-1.8221,-.0206;2.6354,.1436,-.3945; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 21 21 21 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0115306460 4 forward 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 112.085 AuxInfo=1/0/N:1;2;3;10;11;12;13;18;21;4;5;6;7;8;9;14;15;16;17;19;20/rA:21nC0C0C0H0H0H0H0H0H0C0C0C0C0H0H0H0H0C0H0H0O0/rB:;;;;;;;;;;;;;;;;;;;;/rC:-2.0657,-.589,.0372;-2.6154,.7917,.0243;-3.6834,-.1995,-.1305;-1.7479,-1.0793,-.8858;-2.3308,1.4044,-.8363;-2.5584,1.3366,.9707;-1.9161,-1.1233,.9746;-4.1053,-.3946,-1.1193;-4.3256,-.4459,.7188;.0704,-.2185,.1063;.4547,1.0357,.2915;.7912,-1.3234,-.0607;1.8914,1.3045,-.1437;-.0518,1.7807,.9081;.5232,-2.1755,-.6909;2.3384,1.8808,.6936;1.9751,1.9245,-1.0509;2.2278,-1.0263,.3115;2.3512,-.8818,1.4015;2.9086,-1.8219,-.0196;2.6347,.1431,-.3942; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 21 21 21 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0115208696 5 forward 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 112.085 AuxInfo=1/0/N:1;2;3;10;11;12;13;18;21;4;5;6;7;8;9;14;15;16;17;19;20/rA:21nC0C0C0H0H0H0H0H0H0C0C0C0C0H0H0H0H0C0H0H0O0/rB:;;;;;;;;;;;;;;;;;;;;/rC:-2.0953,-.5943,.035;-2.6129,.7983,.0248;-3.6734,-.2071,-.1296;-1.737,-1.0666,-.8823;-2.3295,1.4088,-.8373;-2.5575,1.342,.9718;-1.9088,-1.114,.974;-4.1041,-.3892,-1.1172;-4.3234,-.4415,.7172;.0847,-.2162,.107;.4547,1.0385,.2921;.7918,-1.3255,-.0612;1.8916,1.3054,-.1465;-.0471,1.7735,.9244;.5253,-2.1673,-.7058;2.336,1.8801,.6929;1.9785,1.9247,-1.0537;2.2282,-1.0266,.3135;2.3507,-.8817,1.4034;2.9092,-1.8217,-.0179;2.6339,.1425,-.3938; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 21 21 21 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0115094265 6 forward 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 112.085 AuxInfo=1/0/N:1;2;3;10;11;12;13;18;21;4;5;6;7;8;9;14;15;16;17;19;20/rA:21nC0C0C0H0H0H0H0H0H0C0C0C0C0H0H0H0H0C0H0H0O0/rB:;;;;;;;;;;;;;;;;;;;;/rC:-2.1253,-.5998,.0326;-2.6107,.805,.0254;-3.6643,-.2147,-.1288;-1.7303,-1.0545,-.8784;-2.3285,1.4128,-.8383;-2.5567,1.3472,.9731;-1.9048,-1.1053,.9725;-4.1037,-.3839,-1.1152;-4.3221,-.4372,.7156;.0993,-.214,.1077;.4553,1.0415,.2929;.793,-1.3277,-.0621;1.8922,1.3066,-.1492;-.0428,1.7673,.9378;.5273,-2.1601,-.7186;2.3351,1.8802,.6915;1.9813,1.9247,-1.0566;2.229,-1.0271,.3156;2.3499,-.8819,1.4053;2.9111,-1.8213,-.0158;2.6331,.1419,-.3934; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 21 21 21 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0114958678 7 forward 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 112.085 AuxInfo=1/0/N:1;2;3;10;11;12;13;18;21;4;5;6;7;8;9;14;15;16;17;19;20/rA:21nC0C0C0H0H0H0H0H0H0C0C0C0C0H0H0H0H0C0H0H0O0/rB:;;;;;;;;;;;;;;;;;;;;/rC:-2.1551,-.6059,.0304;-2.609,.8116,.0261;-3.6574,-.222,-.1281;-1.7264,-1.0422,-.8741;-2.3273,1.4166,-.8397;-2.5561,1.3526,.9743;-1.9041,-1.0969,.9702;-4.1043,-.3783,-1.1131;-4.3217,-.4326,.714;.1145,-.2116,.1088;.4566,1.045,.294;.7949,-1.3301,-.0632;1.8931,1.3081,-.1523;-.0377,1.7608,.9534;.5301,-2.1518,-.7337;2.3351,1.8811,.6889;1.9845,1.9242,-1.0607;2.2304,-1.0277,.3178;2.349,-.8819,1.4076;2.9141,-1.8208,-.0128;2.6322,.1412,-.3929; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 21 21 21 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0114783073 8 forward 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 112.085 AuxInfo=1/0/N:1;2;3;10;11;12;13;18;21;4;5;6;7;8;9;14;15;16;17;19;20/rA:21nC0C0C0H0H0H0H0H0H0C0C0C0C0H0H0H0H0C0H0H0O0/rB:;;;;;;;;;;;;;;;;;;;;/rC:-2.185,-.6129,.0281;-2.6083,.8176,.0269;-3.6541,-.2278,-.1278;-1.7309,-1.0342,-.8705;-2.3267,1.4189,-.8408;-2.556,1.3565,.976;-1.9107,-1.0929,.967;-4.1075,-.3731,-1.1117;-4.3243,-.4286,.7124;.1312,-.2091,.1101;.459,1.0489,.2959;.798,-1.3326,-.0651;1.8949,1.31,-.1554;-.0333,1.7567,.9637;.5331,-2.1454,-.7451;2.3382,1.8837,.6846;1.9867,1.9232,-1.0653;2.2328,-1.0286,.3203;2.3479,-.8822,1.4099;2.9192,-1.8198,-.0092;2.6317,.1404,-.3923; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 21 21 21 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0114558286 9 forward 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 112.085 AuxInfo=1/0/N:1;2;3;10;11;12;13;18;21;4;5;6;7;8;9;14;15;16;17;19;20/rA:21nC0C0C0H0H0H0H0H0H0C0C0C0C0H0H0H0H0C0H0H0O0/rB:;;;;;;;;;;;;;;;;;;;;/rC:-2.2083,-.6205,.027;-2.6097,.8204,.0269;-3.6599,-.2309,-.1282;-1.7287,-1.0212,-.8662;-2.3255,1.4203,-.8425;-2.5564,1.3628,.9756;-1.916,-1.0858,.9658;-4.1155,-.3644,-1.1109;-4.3314,-.4204,.7111;.1466,-.207,.1121;.4628,1.0533,.2977;.8026,-1.3355,-.0666;1.8971,1.3123,-.1603;-.0197,1.7433,.9983;.5421,-2.1265,-.7799;2.34,1.8885,.6768;1.993,1.9189,-1.0756;2.2362,-1.0294,.324;2.3463,-.8808,1.4146;2.9268,-1.8184,-.0011;2.6315,.1391,-.3917; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 21 21 21 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0114241465 10 forward 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 112.085 AuxInfo=1/0/N:1;2;3;10;11;12;13;18;21;4;5;6;7;8;9;14;15;16;17;19;20/rA:21nC0C0C0H0H0H0H0H0H0C0C0C0C0H0H0H0H0C0H0H0O0/rB:;;;;;;;;;;;;;;;;;;;;/rC:-2.2322,-.6275,.0251;-2.6134,.8215,.028;-3.667,-.2297,-.1287;-1.7558,-1.0326,-.866;-2.3278,1.4158,-.8426;-2.5591,1.3585,.9775;-1.9402,-1.0986,.9618;-4.1298,-.3593,-1.1115;-4.3458,-.4162,.7091;.1634,-.2046,.114;.4685,1.0562,.3027;.8081,-1.3361,-.0709;1.9016,1.3147,-.163;-.0189,1.7496,.985;.5456,-2.1288,-.7724;2.3542,1.8967,.666;1.9882,1.9153,-1.0814;2.2409,-1.0301,.326;2.3449,-.8811,1.416;2.9369,-1.8163,.0039;2.6335,.1387,-.3909; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 21 21 21 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0113900828 11 forward 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 112.085 AuxInfo=1/0/N:1;2;3;10;11;12;13;18;21;4;5;6;7;8;9;14;15;16;17;19;20/rA:21nC0C0C0H0H0H0H0H0H0C0C0C0C0H0H0H0H0C0H0H0O0/rB:;;;;;;;;;;;;;;;;;;;;/rC:-2.251,-.6358,.0242;-2.6193,.8184,.0285;-3.685,-.2248,-.1301;-1.7649,-1.0381,-.8668;-2.3287,1.4125,-.8413;-2.5612,1.3555,.9788;-1.9565,-1.1077,.9611;-4.1443,-.3508,-1.1128;-4.3611,-.4081,.708;.1756,-.2027,.1168;.4765,1.0595,.306;.8155,-1.3368,-.073;1.907,1.3171,-.1673;-.0092,1.7482,.999;.5537,-2.1202,-.7886;2.3629,1.9046,.6554;1.9897,1.9101,-1.0918;2.247,-1.0304,.3286;2.3465,-.8803,1.4191;2.9456,-1.815,.0089;2.6375,.1383,-.3901; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 21 21 21 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0113490714 12 forward 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 112.085 AuxInfo=1/0/N:1;2;3;10;11;12;13;18;21;4;5;6;7;8;9;14;15;16;17;19;20/rA:21nC0C0C0H0H0H0H0H0H0C0C0C0C0H0H0H0H0C0H0H0O0/rB:;;;;;;;;;;;;;;;;;;;;/rC:-2.2718,-.6424,.0227;-2.626,.8148,.0289;-3.6985,-.222,-.1311;-1.7923,-1.0489,-.8648;-2.3307,1.4077,-.8403;-2.5641,1.3512,.9792;-1.9803,-1.116,.9603;-4.164,-.3357,-1.1147;-4.3812,-.3936,.7065;.1849,-.2014,.1196;.485,1.0609,.3101;.8228,-1.3352,-.0753;1.9128,1.3186,-.1718;.0029,1.747,1.0087;.5633,-2.1106,-.7999;2.3717,1.9123,.6445;1.991,1.9041,-1.1014;2.2536,-1.0299,.3309;2.3496,-.8789,1.4214;2.9536,-1.814,.0135;2.6434,.1381,-.3894; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 21 21 21 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0113141442 13 forward 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 112.085 AuxInfo=1/0/N:1;2;3;10;11;12;13;18;21;4;5;6;7;8;9;14;15;16;17;19;20/rA:21nC0C0C0H0H0H0H0H0H0C0C0C0C0H0H0H0H0C0H0H0O0/rB:;;;;;;;;;;;;;;;;;;;;/rC:-2.2915,-.6504,.022;-2.6328,.8105,.0293;-3.7165,-.2152,-.1324;-1.7967,-1.0558,-.8693;-2.3335,1.4019,-.8393;-2.5668,1.3453,.9802;-2.0016,-1.1288,.9578;-4.1765,-.3308,-1.1151;-4.3951,-.3881,.705;.1927,-.1997,.1229;.4937,1.0619,.3142;.8301,-1.3333,-.0775;1.919,1.3196,-.1757;.0124,1.7495,1.0094;.5709,-2.1066,-.8025;2.3818,1.9193,.6339;1.9906,1.8991,-1.1094;2.2606,-1.0293,.3322;2.3535,-.8778,1.4227;2.9616,-1.8131,.0163;2.6503,.1383,-.3886; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 21 21 21 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0112642146 14 forward 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 112.085 AuxInfo=1/0/N:1;2;3;10;11;12;13;18;21;4;5;6;7;8;9;14;15;16;17;19;20/rA:21nC0C0C0H0H0H0H0H0H0C0C0C0C0H0H0H0H0C0H0H0O0/rB:;;;;;;;;;;;;;;;;;;;;/rC:-2.3078,-.6566,.0201;-2.6399,.8064,.0299;-3.7299,-.2118,-.1338;-1.8427,-1.0721,-.8639;-2.3358,1.3963,-.8379;-2.5704,1.3388,.9819;-2.0263,-1.1378,.9582;-4.1997,-.3125,-1.1177;-4.4177,-.3729,.7023;.1979,-.1992,.1251;.5021,1.0631,.3178;.8373,-1.331,-.0786;1.9249,1.3206,-.1796;.0264,1.7501,1.0218;.5811,-2.0982,-.8148;2.3936,1.9284,.6202;1.9904,1.8913,-1.1197;2.2674,-1.0286,.3338;2.3584,-.8764,1.4245;2.9712,-1.8113,.0205;2.6572,.1386,-.3876; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 21 21 21 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0112337957 15 forward 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 112.085 AuxInfo=1/0/N:1;2;3;10;11;12;13;18;21;4;5;6;7;8;9;14;15;16;17;19;20/rA:21nC0C0C0H0H0H0H0H0H0C0C0C0C0H0H0H0H0C0H0H0O0/rB:;;;;;;;;;;;;;;;;;;;;/rC:-2.3294,-.6643,.0196;-2.646,.8021,.03;-3.7458,-.2063,-.1347;-1.8383,-1.0777,-.8699;-2.338,1.3918,-.8366;-2.5721,1.3334,.9823;-2.0431,-1.1467,.9562;-4.212,-.3043,-1.1183;-4.433,-.3627,.7012;.2036,-.1976,.1285;.5105,1.0629,.3219;.844,-1.328,-.0808;1.9308,1.3209,-.1836;.0358,1.7508,1.0218;.5876,-2.0954,-.8121;2.4003,1.934,.6116;1.9899,1.8865,-1.1267;2.2744,-1.0274,.3345;2.3629,-.8755,1.4253;2.9767,-1.8112,.0216;2.6653,.1391,-.3868; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 21 21 21 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0111877276 16 forward 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 112.085 AuxInfo=1/0/N:1;2;3;10;11;12;13;18;21;4;5;6;7;8;9;14;15;16;17;19;20/rA:21nC0C0C0H0H0H0H0H0H0C0C0C0C0H0H0H0H0C0H0H0O0/rB:;;;;;;;;;;;;;;;;;;;;/rC:-2.3462,-.6714,.0178;-2.6537,.7973,.0306;-3.763,-.1997,-.1359;-1.8704,-1.0878,-.8688;-2.3411,1.3856,-.8354;-2.5751,1.3269,.9836;-2.0697,-1.1577,.953;-4.2256,-.2978,-1.1195;-4.4471,-.3573,.6998;.2086,-.1969,.1312;.5194,1.0638,.3254;.8515,-1.3255,-.0814;1.937,1.3216,-.1875;.0473,1.7531,1.0276;.595,-2.0915,-.8177;2.41,1.9408,.6006;1.9903,1.8809,-1.1349;2.2819,-1.0266,.3353;2.3692,-.8749,1.4261;2.9846,-1.8105,.023;2.6735,.1397,-.3858; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 21 21 21 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0111452249 17 forward 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 112.085 AuxInfo=1/0/N:1;2;3;10;11;12;13;18;21;4;5;6;7;8;9;14;15;16;17;19;20/rA:21nC0C0C0H0H0H0H0H0H0C0C0C0C0H0H0H0H0C0H0H0O0/rB:;;;;;;;;;;;;;;;;;;;;/rC:-2.3679,-.6781,.0164;-2.6611,.793,.031;-3.7769,-.197,-.137;-1.8827,-1.0953,-.8698;-2.3443,1.3802,-.8342;-2.5786,1.3209,.9846;-2.0831,-1.1642,.9538;-4.2495,-.2787,-1.1221;-4.4707,-.3407,.6981;.2133,-.1953,.1342;.5284,1.0642,.3289;.8585,-1.3223,-.0828;1.9435,1.3219,-.1911;.0592,1.7543,1.0316;.6013,-2.089,-.815;2.4186,1.9468,.591;1.9913,1.8755,-1.1421;2.2893,-1.0257,.3356;2.3755,-.8747,1.4266;2.9914,-1.8102,.0236;2.6823,.1402,-.3849; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 21 21 21 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0110994226 18 forward 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 112.085 AuxInfo=1/0/N:1;2;3;10;11;12;13;18;21;4;5;6;7;8;9;14;15;16;17;19;20/rA:21nC0C0C0H0H0H0H0H0H0C0C0C0C0H0H0H0H0C0H0H0O0/rB:;;;;;;;;;;;;;;;;;;;;/rC:-2.3855,-.6852,.0151;-2.6688,.7885,.0314;-3.7947,-.1897,-.1381;-1.9063,-1.1039,-.8715;-2.3476,1.3747,-.8329;-2.5822,1.3144,.9857;-2.1152,-1.1757,.9482;-4.2574,-.2784,-1.1212;-4.4813,-.3376,.6969;.2187,-.1946,.1373;.537,1.0647,.332;.8657,-1.3198,-.083;1.9498,1.3225,-.1946;.07,1.7561,1.0354;.6078,-2.0866,-.8178;2.4273,1.9529,.5815;1.9922,1.8706,-1.1491;2.2969,-1.0249,.3358;2.3825,-.8747,1.4269;2.9987,-1.8096,.0236;2.6907,.141,-.384; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 21 21 21 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0110532449 19 forward 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 112.085 AuxInfo=1/0/N:1;2;3;10;11;12;13;18;21;4;5;6;7;8;9;14;15;16;17;19;20/rA:21nC0C0C0H0H0H0H0H0H0C0C0C0C0H0H0H0H0C0H0H0O0/rB:;;;;;;;;;;;;;;;;;;;;/rC:-2.4068,-.6916,.0133;-2.6767,.7843,.0321;-3.8091,-.1865,-.1394;-1.9267,-1.1138,-.8717;-2.3514,1.3692,-.8314;-2.5862,1.3082,.9871;-2.1277,-1.1829,.9505;-4.2802,-.2611,-1.1248;-4.5013,-.3267,.6954;.2243,-.1929,.1398;.546,1.0657,.3351;.8726,-1.3172,-.0835;1.9565,1.323,-.1978;.0816,1.7584,1.0382;.614,-2.0842,-.8161;2.4364,1.9587,.5723;1.9937,1.8654,-1.1557;2.3045,-1.0243,.3359;2.3901,-.8751,1.4272;3.0055,-1.8095,.0231;2.6992,.1415,-.383; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 21 21 21 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0110031715 20 forward 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 112.085 AuxInfo=1/0/N:1;2;3;10;11;12;13;18;21;4;5;6;7;8;9;14;15;16;17;19;20/rA:21nC0C0C0H0H0H0H0H0H0C0C0C0C0H0H0H0H0C0H0H0O0/rB:;;;;;;;;;;;;;;;;;;;;/rC:-2.4248,-.6983,.0118;-2.6851,.7795,.0323;-3.8258,-.1812,-.1401;-1.9453,-1.1195,-.8751;-2.3553,1.3637,-.8302;-2.5904,1.3018,.9879;-2.1605,-1.1944,.9437;-4.2936,-.2543,-1.1243;-4.5213,-.3128,.6942;.2298,-.192,.1433;.5548,1.0664,.3376;.8799,-1.3147,-.0835;1.9631,1.3236,-.2012;.0934,1.7588,1.0445;.6199,-2.0817,-.816;2.4446,1.9638,.5638;1.996,1.8611,-1.1618;2.3123,-1.0236,.3359;2.3975,-.8754,1.4273;3.0125,-1.8092,.0226;2.7077,.1423,-.3824; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 21 21 21 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0109572167 21 forward 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 112.085 AuxInfo=1/0/N:1;2;3;10;11;12;13;18;21;4;5;6;7;8;9;14;15;16;17;19;20/rA:21nC0C0C0H0H0H0H0H0H0C0C0C0C0H0H0H0H0C0H0H0O0/rB:;;;;;;;;;;;;;;;;;;;;/rC:-2.4459,-.7047,.0102;-2.6932,.7754,.0331;-3.8419,-.1759,-.142;-1.9684,-1.1314,-.8737;-2.3601,1.3585,-.8286;-2.595,1.2954,.9895;-2.1698,-1.1997,.9479;-4.3108,-.2433,-1.1268;-4.5294,-.3153,.6923;.2355,-.1904,.1453;.5635,1.067,.3406;.8866,-1.3122,-.0832;1.97,1.324,-.204;.1043,1.7617,1.0446;.6265,-2.0791,-.8164;2.4536,1.9693,.5557;1.9979,1.8565,-1.1679;2.32,-1.023,.3359;2.4064,-.876,1.4272;3.019,-1.8091,.0212;2.7164,.143,-.3815; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 21 21 21 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0108975479 22 forward 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 112.085 AuxInfo=1/0/N:1;2;3;10;11;12;13;18;21;4;5;6;7;8;9;14;15;16;17;19;20/rA:21nC0C0C0H0H0H0H0H0H0C0C0C0C0H0H0H0H0C0H0H0O0/rB:;;;;;;;;;;;;;;;;;;;;/rC:-2.4628,-.71,.0082;-2.702,.7708,.0334;-3.8553,-.1736,-.1421;-1.9887,-1.1371,-.8792;-2.3653,1.3531,-.8274;-2.6002,1.2877,.9912;-2.2099,-1.2133,.9379;-4.3299,-.2295,-1.127;-4.5598,-.2916,.6914;.2402,-.1892,.1491;.5725,1.0684,.3428;.8937,-1.3099,-.0831;1.9765,1.3247,-.207;.1176,1.7639,1.0511;.6329,-2.0772,-.8146;2.4642,1.9756,.5451;2.0001,1.8507,-1.1746;2.3275,-1.0227,.3357;2.4155,-.8771,1.4272;3.0267,-1.8085,.0198;2.7241,.1435,-.3807; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 21 21 21 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0108572452 23 forward 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 112.085 AuxInfo=1/0/N:1;2;3;10;11;12;13;18;21;4;5;6;7;8;9;14;15;16;17;19;20/rA:21nC0C0C0H0H0H0H0H0H0C0C0C0C0H0H0H0H0C0H0H0O0/rB:;;;;;;;;;;;;;;;;;;;;/rC:-2.4827,-.7172,.0063;-2.7092,.7665,.0342;-3.8729,-.1665,-.1438;-2.0095,-1.1462,-.8792;-2.368,1.3485,-.8253;-2.6037,1.2822,.9922;-2.2169,-1.2199,.9414;-4.3393,-.2272,-1.128;-4.5664,-.2922,.6896;.2469,-.188,.1509;.5804,1.0689,.3452;.9001,-1.3076,-.0823;1.9829,1.3251,-.2098;.1266,1.7638,1.0542;.6374,-2.0758,-.8117;2.4698,1.9782,.5401;2.0029,1.8487,-1.1784;2.335,-1.0218,.3355;2.4226,-.8773,1.4272;3.032,-1.8087,.0185;2.7325,.1444,-.3803; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 21 21 21 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0107964019 24 forward 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 112.085 AuxInfo=1/0/N:1;2;3;10;11;12;13;18;21;4;5;6;7;8;9;14;15;16;17;19;20/rA:21nC0C0C0H0H0H0H0H0H0C0C0C0C0H0H0H0H0C0H0H0O0/rB:;;;;;;;;;;;;;;;;;;;;/rC:-2.5019,-.7216,.0051;-2.719,.7623,.035;-3.8859,-.1648,-.1452;-2.0308,-1.1527,-.8825;-2.375,1.3426,-.824;-2.6099,1.275,.9942;-2.2504,-1.2302,.9349;-4.3649,-.2052,-1.1316;-4.5814,-.2883,.6882;.2514,-.186,.155;.5899,1.0702,.3476;.9069,-1.3056,-.0813;1.9903,1.3255,-.2126;.1391,1.768,1.0531;.6443,-2.0717,-.8166;2.4811,1.9845,.5304;2.0055,1.843,-1.1854;2.3427,-1.0215,.3353;2.4324,-.8777,1.4269;3.0394,-1.8085,.0172;2.7407,.1447,-.38; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 21 21 21 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0107476330 25 forward 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 112.085 AuxInfo=1/0/N:1;2;3;10;11;12;13;18;21;4;5;6;7;8;9;14;15;16;17;19;20/rA:21nC0C0C0H0H0H0H0H0H0C0C0C0C0H0H0H0H0C0H0H0O0/rB:;;;;;;;;;;;;;;;;;;;;/rC:-2.5198,-.7285,.0017;-2.7268,.7576,.0353;-3.9032,-.1587,-.1452;-2.0525,-1.1624,-.884;-2.3782,1.339,-.8218;-2.6149,1.2675,.9956;-2.2617,-1.2366,.9361;-4.3675,-.2138,-1.1284;-4.608,-.2665,.6878;.258,-.1854,.1562;.5978,1.0714,.3496;.9136,-1.3028,-.0813;1.9968,1.3261,-.2147;.1503,1.7682,1.063;.6483,-2.073,-.8052;2.4883,1.9872,.5251;2.0093,1.8406,-1.1884;2.35,-1.0209,.335;2.4405,-.8788,1.4267;3.0451,-1.8086,.0153;2.7485,.1454,-.3793; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 21 21 21 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0115526227 1 reverse 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 112.085 AuxInfo=1/0/N:1;2;3;10;11;12;13;18;21;4;5;6;7;8;9;14;15;16;17;19;20/rA:21nC0C0C0H0H0H0H0H0H0C0C0C0C0H0H0H0H0C0H0H0O0/rB:;;;;;;;;;;;;;;;;;;;;/rC:-1.9241,-.5652,.047;-2.6233,.7637,.0224;-3.7401,-.1694,-.1353;-1.8305,-1.1241,-.8888;-2.3448,1.3882,-.835;-2.5654,1.317,.9665;-1.9757,-1.1586,.9616;-4.1198,-.4119,-1.1285;-4.3443,-.4611,.725;-.0099,-.2312,.1048;.4641,1.0309,.2913;.8004,-1.3187,-.062;1.8914,1.3026,-.1286;-.0857,1.8185,.8144;.5073,-2.2207,-.6072;2.3655,1.8898,.6876;1.9492,1.924,-1.0395;2.2298,-1.0262,.3006;2.3469,-.8859,1.3944;2.9168,-1.8211,-.0194;2.6371,.144,-.3952; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 21 21 21 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0115575536 2 reverse 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 112.085 AuxInfo=1/0/N:1;2;3;10;11;12;13;18;21;4;5;6;7;8;9;14;15;16;17;19;20/rA:21nC0C0C0H0H0H0H0H0H0C0C0C0C0H0H0H0H0C0H0H0O0/rB:;;;;;;;;;;;;;;;;;;;;/rC:-1.895,-.5603,.0489;-2.6241,.758,.0221;-3.7526,-.1638,-.1363;-1.8478,-1.1295,-.8865;-2.3486,1.3852,-.835;-2.5673,1.3135,.9657;-1.9875,-1.1628,.9569;-4.1237,-.4148,-1.1303;-4.349,-.4638,.7259;-.025,-.2338,.1046;.4653,1.0301,.2914;.8018,-1.3179,-.0624;1.8914,1.3022,-.1261;-.0913,1.8243,.7977;.5047,-2.2279,-.5922;2.3699,1.8912,.6864;1.9442,1.9239,-1.0375;2.2302,-1.0261,.2988;2.3458,-.8869,1.3933;2.918,-1.8209,-.0193;2.6374,.1442,-.3954; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 21 21 21 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0115634597 3 reverse 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 112.085 AuxInfo=1/0/N:1;2;3;10;11;12;13;18;21;4;5;6;7;8;9;14;15;16;17;19;20/rA:21nC0C0C0H0H0H0H0H0H0C0C0C0C0H0H0H0H0C0H0H0O0/rB:;;;;;;;;;;;;;;;;;;;;/rC:-1.8655,-.5553,.0507;-2.6244,.7519,.0218;-3.7655,-.1581,-.1374;-1.8628,-1.1327,-.8822;-2.3528,1.3822,-.8349;-2.5695,1.3101,.9648;-1.9968,-1.1649,.9511;-4.128,-.4177,-1.1319;-4.3539,-.4667,.7266;-.0394,-.2364,.1043;.466,1.029,.2914;.8026,-1.317,-.0627;1.8914,1.3016,-.1237;-.0961,1.8296,.7815;.5025,-2.2345,-.5776;2.3735,1.8924,.6855;1.9392,1.9237,-1.0355;2.2305,-1.0258,.297;2.3448,-.8877,1.3922;2.9187,-1.8209,-.0194;2.6378,.1443,-.3955; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 21 21 21 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0115707842 4 reverse 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 112.085 AuxInfo=1/0/N:1;2;3;10;11;12;13;18;21;4;5;6;7;8;9;14;15;16;17;19;20/rA:21nC0C0C0H0H0H0H0H0H0C0C0C0C0H0H0H0H0C0H0H0O0/rB:;;;;;;;;;;;;;;;;;;;;/rC:-1.8359,-.5502,.0526;-2.6245,.7452,.0216;-3.7784,-.1521,-.1385;-1.8745,-1.1342,-.8767;-2.3576,1.3792,-.8347;-2.572,1.3067,.9635;-2.0027,-1.1655,.9449;-4.1325,-.4209,-1.1335;-4.359,-.4697,.7273;-.0533,-.2391,.104;.466,1.0276,.2915;.8028,-1.316,-.0629;1.8913,1.3009,-.1213;-.1006,1.8348,.7654;.5006,-2.241,-.5628;2.3766,1.8933,.6848;1.9343,1.9233,-1.0334;2.2306,-1.0254,.2953;2.3439,-.8885,1.391;2.919,-1.8209,-.0198;2.6382,.1445,-.3957; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 21 21 21 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0115800071 5 reverse 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 112.085 AuxInfo=1/0/N:1;2;3;10;11;12;13;18;21;4;5;6;7;8;9;14;15;16;17;19;20/rA:21nC0C0C0H0H0H0H0H0H0C0C0C0C0H0H0H0H0C0H0H0O0/rB:;;;;;;;;;;;;;;;;;;;;/rC:-1.8062,-.5448,.0543;-2.6244,.7379,.0213;-3.7915,-.1456,-.1396;-1.8823,-1.1345,-.8705;-2.3628,1.3762,-.8343;-2.5748,1.3032,.9619;-2.0048,-1.1646,.9388;-4.1371,-.4243,-1.1348;-4.3641,-.4731,.7278;-.0667,-.2416,.1037;.4656,1.0258,.2914;.8025,-1.3149,-.0631;1.8911,1.3,-.1189;-.1049,1.8399,.7489;.4988,-2.2476,-.5475;2.379,1.894,.6845;1.9293,1.9229,-1.0312;2.2306,-1.0249,.2934;2.343,-.8893,1.3897;2.9187,-1.8211,-.0205;2.6387,.1447,-.3958; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 21 21 21 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0115915441 6 reverse 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 112.085 AuxInfo=1/0/N:1;2;3;10;11;12;13;18;21;4;5;6;7;8;9;14;15;16;17;19;20/rA:21nC0C0C0H0H0H0H0H0H0C0C0C0C0H0H0H0H0C0H0H0O0/rB:;;;;;;;;;;;;;;;;;;;;/rC:-1.7766,-.5392,.056;-2.6239,.73,.021;-3.8045,-.1387,-.1407;-1.8859,-1.1337,-.8636;-2.3684,1.3729,-.8337;-2.5777,1.2994,.9601;-2.0026,-1.1626,.9329;-4.1419,-.4281,-1.136;-4.3692,-.4769,.7281;-.0794,-.244,.1034;.4645,1.0237,.2913;.8016,-1.3137,-.0632;1.8909,1.2989,-.1164;-.1092,1.8449,.7317;.4971,-2.2542,-.5314;2.3809,1.8944,.6845;1.9242,1.9224,-1.0287;2.2304,-1.0243,.2915;2.3422,-.89,1.3883;2.9179,-1.8213,-.0216;2.6393,.145,-.396; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 21 21 21 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0116057180 7 reverse 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 112.085 AuxInfo=1/0/N:1;2;3;10;11;12;13;18;21;4;5;6;7;8;9;14;15;16;17;19;20/rA:21nC0C0C0H0H0H0H0H0H0C0C0C0C0H0H0H0H0C0H0H0O0/rB:;;;;;;;;;;;;;;;;;;;;/rC:-1.7474,-.5335,.0576;-2.6232,.7215,.0207;-3.8177,-.1313,-.1417;-1.8848,-1.1321,-.8565;-2.3744,1.3692,-.833;-2.5807,1.2952,.958;-1.9958,-1.1597,.9277;-4.1467,-.4322,-1.1367;-4.3742,-.481,.7282;-.0912,-.2461,.103;.463,1.0212,.2911;.8001,-1.3123,-.0632;1.8904,1.2976,-.1137;-.1137,1.8498,.7137;.4951,-2.2611,-.5144;2.3821,1.8944,.6851;1.9189,1.9218,-1.0258;2.23,-1.0235,.2895;2.3415,-.8907,1.3866;2.9164,-1.8217,-.0232;2.6399,.1453,-.3962; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 21 21 21 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0116227332 8 reverse 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 112.085 AuxInfo=1/0/N:1;2;3;10;11;12;13;18;21;4;5;6;7;8;9;14;15;16;17;19;20/rA:21nC0C0C0H0H0H0H0H0H0C0C0C0C0H0H0H0H0C0H0H0O0/rB:;;;;;;;;;;;;;;;;;;;;/rC:-1.7186,-.5277,.0591;-2.6221,.7122,.0204;-3.831,-.1232,-.1427;-1.8789,-1.1303,-.8494;-2.3805,1.365,-.8321;-2.5836,1.2904,.9556;-1.9843,-1.1562,.9234;-4.1517,-.4366,-1.1371;-4.3791,-.4854,.7279;-.1016,-.2479,.1027;.4609,1.0184,.2907;.798,-1.3109,-.063;1.8896,1.296,-.1109;-.1185,1.8546,.6944;.4927,-2.268,-.496;2.3825,1.8939,.6863;1.9136,1.9212,-1.0225;2.2292,-1.0226,.2872;2.341,-.8914,1.3848;2.9142,-1.8221,-.0253;2.6407,.1458,-.3964; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 21 21 21 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0116425987 9 reverse 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 112.085 AuxInfo=1/0/N:1;2;3;10;11;12;13;18;21;4;5;6;7;8;9;14;15;16;17;19;20/rA:21nC0C0C0H0H0H0H0H0H0C0C0C0C0H0H0H0H0C0H0H0O0/rB:;;;;;;;;;;;;;;;;;;;;/rC:-1.6907,-.5219,.0606;-2.6206,.7021,.0201;-3.8447,-.1143,-.1437;-1.868,-1.1286,-.8425;-2.3866,1.36,-.8313;-2.5864,1.2847,.9532;-1.968,-1.1524,.9203;-4.1568,-.4412,-1.137;-4.3839,-.49,.7274;-.1102,-.2491,.1023;.4583,1.0154,.29;.7955,-1.3094,-.0625;1.8885,1.2942,-.1077;-.1241,1.8592,.6734;.4896,-2.2752,-.4756;2.3821,1.8929,.6885;1.908,1.9208,-1.0185;2.2281,-1.0217,.2846;2.3406,-.8923,1.3825;2.9112,-1.8226,-.0282;2.6414,.1463,-.3967; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 21 21 21 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0116649323 10 reverse 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 112.085 AuxInfo=1/0/N:1;2;3;10;11;12;13;18;21;4;5;6;7;8;9;14;15;16;17;19;20/rA:21nC0C0C0H0H0H0H0H0H0C0C0C0C0H0H0H0H0C0H0H0O0/rB:;;;;;;;;;;;;;;;;;;;;/rC:-1.6643,-.5165,.062;-2.6186,.6909,.0197;-3.859,-.1044,-.1446;-1.8524,-1.1277,-.8359;-2.3922,1.3538,-.8303;-2.5885,1.2778,.9507;-1.9471,-1.1489,.9187;-4.1626,-.4457,-1.1365;-4.3889,-.4945,.7266;-.1161,-.2494,.1019;.4555,1.0124,.289;.7926,-1.3079,-.0618;1.887,1.292,-.104;-.1309,1.8635,.6499;.4851,-2.2826,-.4526;2.3806,1.8909,.692;1.9024,1.9207,-1.0135;2.2266,-1.0207,.2816;2.3405,-.8935,1.3798;2.9073,-1.8233,-.0322;2.6423,.147,-.3969; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 21 21 21 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0116885527 11 reverse 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 112.085 AuxInfo=1/0/N:1;2;3;10;11;12;13;18;21;4;5;6;7;8;9;14;15;16;17;19;20/rA:21nC0C0C0H0H0H0H0H0H0C0C0C0C0H0H0H0H0C0H0H0O0/rB:;;;;;;;;;;;;;;;;;;;;/rC:-1.6404,-.512,.0633;-2.6162,.6784,.0192;-3.8742,-.0933,-.1456;-1.8329,-1.1285,-.8299;-2.3967,1.3459,-.8294;-2.5894,1.2692,.9481;-1.9224,-1.1462,.9189;-4.1693,-.4494,-1.1355;-4.3944,-.4982,.7254;-.1184,-.2484,.1014;.4525,1.01,.2873;.7897,-1.3067,-.0605;1.885,1.2897,-.0997;-.1392,1.8676,.6233;.4787,-2.2903,-.4259;2.378,1.8878,.6973;1.8971,1.9214,-1.007;2.2247,-1.0198,.2779;2.3409,-.8954,1.3765;2.9025,-1.8242,-.0377;2.643,.1479,-.3971; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 21 21 21 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0117109910 12 reverse 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 112.085 AuxInfo=1/0/N:1;2;3;10;11;12;13;18;21;4;5;6;7;8;9;14;15;16;17;19;20/rA:21nC0C0C0H0H0H0H0H0H0C0C0C0C0H0H0H0H0C0H0H0O0/rB:;;;;;;;;;;;;;;;;;;;;/rC:-1.6202,-.5096,.0645;-2.6136,.6647,.0186;-3.8901,-.0807,-.1465;-1.8115,-1.1324,-.8246;-2.3987,1.3358,-.8286;-2.5881,1.2588,.9457;-1.8963,-1.1454,.9212;-4.1778,-.4507,-1.134;-4.401,-.4994,.7241;-.1167,-.2462,.1006;.4499,1.0091,.2845;.7873,-1.3061,-.0583;1.8828,1.2876,-.0945;-.1489,1.8715,.594;.4701,-2.2979,-.3954;2.3744,1.8833,.7051;1.8934,1.9237,-.9987;2.2227,-1.0194,.2734;2.3423,-.8986,1.3723;2.8973,-1.8252,-.0453;2.6433,.149,-.3972; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 21 21 21 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0117285112 13 reverse 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 112.085 AuxInfo=1/0/N:1;2;3;10;11;12;13;18;21;4;5;6;7;8;9;14;15;16;17;19;20/rA:21nC0C0C0H0H0H0H0H0H0C0C0C0C0H0H0H0H0C0H0H0O0/rB:;;;;;;;;;;;;;;;;;;;;/rC:-1.6045,-.5107,.0658;-2.6111,.6501,.0178;-3.9063,-.0669,-.1472;-1.7913,-1.1403,-.8199;-2.397,1.3235,-.8281;-2.5838,1.247,.9434;-1.8717,-1.1472,.9253;-4.1893,-.4474,-1.1323;-4.41,-.4958,.7229;-.1126,-.2429,.0995;.448,1.0104,.2801;.786,-1.306,-.0549;1.8811,1.2865,-.0883;-.1587,1.8758,.5636;.4603,-2.3047,-.3619;2.3707,1.8771,.7163;1.8936,1.9286,-.988;2.2213,-1.0199,.2682;2.3458,-.9042,1.3674;2.893,-1.8262,-.0556;2.6429,.1504,-.3972; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 21 21 21 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0117372364 14 reverse 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 112.085 AuxInfo=1/0/N:1;2;3;10;11;12;13;18;21;4;5;6;7;8;9;14;15;16;17;19;20/rA:21nC0C0C0H0H0H0H0H0H0C0C0C0C0H0H0H0H0C0H0H0O0/rB:;;;;;;;;;;;;;;;;;;;;/rC:-1.5936,-.516,.0672;-2.6088,.6357,.0168;-3.9214,-.0526,-.1476;-1.7752,-1.1523,-.8156;-2.3917,1.3096,-.8282;-2.5767,1.2349,.9412;-1.8513,-1.1519,.9306;-4.2048,-.4375,-1.1307;-4.4226,-.4851,.7219;-.1082,-.2395,.0979;.4464,1.0141,.2736;.786,-1.3063,-.0501;1.8809,1.2869,-.0811;-.1673,1.8812,.534;.4514,-2.3107,-.3269;2.3677,1.869,.7315;1.9002,1.9373,-.9747;2.2217,-1.0214,.2624;2.3531,-.9127,1.3619;2.8904,-1.8269,-.0693;2.6414,.1522,-.3972; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 21 21 21 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0117370163 15 reverse 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 112.085 AuxInfo=1/0/N:1;2;3;10;11;12;13;18;21;4;5;6;7;8;9;14;15;16;17;19;20/rA:21nC0C0C0H0H0H0H0H0H0C0C0C0C0H0H0H0H0C0H0H0O0/rB:;;;;;;;;;;;;;;;;;;;;/rC:-1.5868,-.5245,.0685;-2.6068,.6224,.0157;-3.9341,-.0387,-.1476;-1.7643,-1.1665,-.8113;-2.3842,1.2953,-.8292;-2.5682,1.2239,.9387;-1.8364,-1.1585,.9363;-4.2243,-.4207,-1.1298;-4.4389,-.4672,.7218;-.105,-.2371,.0961;.4442,1.0189,.2649;.7869,-1.3067,-.0438;1.8822,1.2886,-.0732;-.1744,1.8869,.5072;.4453,-2.3154,-.2928;2.3649,1.8585,.7509;1.9131,1.9496,-.9586;2.2239,-1.0233,.2565;2.365,-.9235,1.356;2.8894,-1.8271,-.0862;2.6395,.1542,-.3974; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 21 21 21 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0117288724 16 reverse 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 112.085 AuxInfo=1/0/N:1;2;3;10;11;12;13;18;21;4;5;6;7;8;9;14;15;16;17;19;20/rA:21nC0C0C0H0H0H0H0H0H0C0C0C0C0H0H0H0H0C0H0H0O0/rB:;;;;;;;;;;;;;;;;;;;;/rC:-1.5836,-.5341,.0697;-2.6049,.611,.0146;-3.9441,-.0259,-.1472;-1.7589,-1.181,-.8072;-2.3772,1.2819,-.8308;-2.56,1.2144,.9363;-1.8261,-1.1655,.9414;-4.2465,-.3988,-1.1296;-4.4582,-.444,.7222;-.1026,-.2359,.0942;.4414,1.0234,.2546;.7887,-1.307,-.0366;1.884,1.2907,-.0645;-.1823,1.8934,.4797;.4418,-2.3208,-.2575;2.3615,1.8458,.7732;1.9287,1.964,-.9399;2.2275,-1.0249,.2505;2.3801,-.935,1.3497;2.8894,-1.8265,-.1048;2.6377,.1567,-.398; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 21 21 21 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0117251890 17 reverse 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 112.085 AuxInfo=1/0/N:1;2;3;10;11;12;13;18;21;4;5;6;7;8;9;14;15;16;17;19;20/rA:21nC0C0C0H0H0H0H0H0H0C0C0C0C0H0H0H0H0C0H0H0O0/rB:;;;;;;;;;;;;;;;;;;;;/rC:-1.578,-.5436,.0715;-2.6029,.6008,.0129;-3.953,-.0141,-.1467;-1.7506,-1.1951,-.803;-2.3661,1.2681,-.8332;-2.549,1.2073,.9326;-1.8171,-1.1712,.9483;-4.2684,-.3724,-1.1303;-4.4775,-.4143,.7245;-.1037,-.2364,.0925;.4374,1.0271,.2423;.7903,-1.3074,-.0277;1.8851,1.2925,-.0561;-.185,1.8912,.4686;.4419,-2.3195,-.2343;2.3536,1.8295,.799;1.9496,1.9804,-.9191;2.2315,-1.0258,.2451;2.398,-.9454,1.3435;2.8886,-1.8254,-.1242;2.6357,.1594,-.3993; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 21 21 21 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0116963167 18 reverse 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 112.085 AuxInfo=1/0/N:1;2;3;10;11;12;13;18;21;4;5;6;7;8;9;14;15;16;17;19;20/rA:21nC0C0C0H0H0H0H0H0H0C0C0C0C0H0H0H0H0C0H0H0O0/rB:;;;;;;;;;;;;;;;;;;;;/rC:-1.5868,-.5509,.0709;-2.6012,.5948,.0128;-3.9554,-.0067,-.1457;-1.7624,-1.2069,-.7981;-2.3704,1.2602,-.8359;-2.5485,1.2004,.9316;-1.8165,-1.1775,.9471;-4.2919,-.3514,-1.1293;-4.499,-.3926,.7231;-.0959,-.2361,.0912;.4363,1.028,.2361;.7932,-1.3073,-.0238;1.8867,1.2933,-.0478;-.205,1.9131,.4155;.4388,-2.3411,-.1813;2.3525,1.8165,.8175;1.9555,1.9933,-.8989;2.2355,-1.0265,.2399;2.4113,-.9544,1.3366;2.8897,-1.8233,-.1406;2.6355,.1625,-.4001; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 21 21 21 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0117009299 19 reverse 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 112.085 AuxInfo=1/0/N:1;2;3;10;11;12;13;18;21;4;5;6;7;8;9;14;15;16;17;19;20/rA:21nC0C0C0H0H0H0H0H0H0C0C0C0C0H0H0H0H0C0H0H0O0/rB:;;;;;;;;;;;;;;;;;;;;/rC:-1.5745,-.5557,.0722;-2.601,.5887,.0114;-3.9622,.0002,-.1454;-1.7538,-1.2157,-.7962;-2.3609,1.2516,-.8374;-2.5387,1.1969,.9295;-1.8098,-1.1799,.9539;-4.3083,-.3239,-1.1301;-4.5138,-.3625,.7257;-.1046,-.2389,.0899;.4318,1.031,.2236;.7942,-1.3094,-.0139;1.8871,1.2943,-.0408;-.1981,1.8966,.4159;.4448,-2.3276,-.1708;2.3431,1.7994,.8418;1.9747,2.0093,-.8789;2.2394,-1.0265,.2352;2.4293,-.9638,1.3313;2.8889,-1.8213,-.159;2.6345,.1648,-.4015; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 21 21 21 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0116904901 20 reverse 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 112.085 AuxInfo=1/0/N:1;2;3;10;11;12;13;18;21;4;5;6;7;8;9;14;15;16;17;19;20/rA:21nC0C0C0H0H0H0H0H0H0C0C0C0C0H0H0H0H0C0H0H0O0/rB:;;;;;;;;;;;;;;;;;;;;/rC:-1.5832,-.5651,.0738;-2.5981,.5825,.0093;-3.9677,.0086,-.1445;-1.7451,-1.2222,-.7918;-2.3509,1.2404,-.841;-2.5307,1.1952,.9239;-1.8057,-1.1814,.9601;-4.327,-.2996,-1.1319;-4.533,-.3288,.7298;-.0967,-.2394,.0886;.4287,1.0313,.2129;.7976,-1.3088,-.0066;1.887,1.295,-.0322;-.2064,1.8974,.4015;.444,-2.338,-.1378;2.3309,1.7804,.8677;1.9946,2.024,-.8552;2.2443,-1.0264,.23;2.4477,-.9701,1.3238;2.8883,-1.8196,-.1755;2.6326,.1683,-.4037; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 21 21 21 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0116816255 21 reverse 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 112.085 AuxInfo=1/0/N:1;2;3;10;11;12;13;18;21;4;5;6;7;8;9;14;15;16;17;19;20/rA:21nC0C0C0H0H0H0H0H0H0C0C0C0C0H0H0H0H0C0H0H0O0/rB:;;;;;;;;;;;;;;;;;;;;/rC:-1.5727,-.57,.0745;-2.5964,.5763,.0073;-3.9708,.0181,-.143;-1.7661,-1.2436,-.7887;-2.3492,1.2323,-.8451;-2.5248,1.1914,.9201;-1.8088,-1.1879,.9607;-4.3402,-.2809,-1.1278;-4.5454,-.3008,.7306;-.1034,-.2425,.088;.4245,1.0313,.2031;.799,-1.3111,.0025;1.8872,1.2947,-.0219;-.2231,1.9114,.3571;.4514,-2.3314,-.1216;2.3241,1.763,.8899;2.0039,2.0371,-.8305;2.2487,-1.0261,.2241;2.462,-.9757,1.3162;2.8897,-1.8169,-.1908;2.6316,.172,-.406; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 21 21 21 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0116743093 22 reverse 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 112.085 AuxInfo=1/0/N:1;2;3;10;11;12;13;18;21;4;5;6;7;8;9;14;15;16;17;19;20/rA:21nC0C0C0H0H0H0H0H0H0C0C0C0C0H0H0H0H0C0H0H0O0/rB:;;;;;;;;;;;;;;;;;;;;/rC:-1.5791,-.5768,.0744;-2.5947,.5726,.0064;-3.9732,.0253,-.1421;-1.7513,-1.2433,-.784;-2.349,1.2247,-.8494;-2.519,1.1894,.9172;-1.8014,-1.1898,.964;-4.3533,-.2647,-1.1257;-4.5567,-.2758,.733;-.1007,-.2445,.0865;.42,1.0334,.1897;.8028,-1.3101,.0086;1.8865,1.2947,-.0128;-.2144,1.8945,.3574;.4468,-2.3572,-.0682;2.3164,1.7427,.9137;2.014,2.0518,-.8055;2.2532,-1.0256,.2187;2.4774,-.9828,1.3094;2.8899,-1.8147,-.2073;2.6308,.175,-.4075; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 21 21 21 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0116777466 23 reverse 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 112.085 AuxInfo=1/0/N:1;2;3;10;11;12;13;18;21;4;5;6;7;8;9;14;15;16;17;19;20/rA:21nC0C0C0H0H0H0H0H0H0C0C0C0C0H0H0H0H0C0H0H0O0/rB:;;;;;;;;;;;;;;;;;;;;/rC:-1.5808,-.5823,.0755;-2.5935,.569,.0038;-3.9782,.0327,-.141;-1.7383,-1.245,-.7833;-2.3414,1.2154,-.8542;-2.5116,1.1899,.9118;-1.7952,-1.1902,.9695;-4.3642,-.251,-1.1244;-4.5674,-.249,.737;-.0975,-.2466,.0858;.418,1.0314,.1809;.8044,-1.3146,.0215;1.8855,1.2945,-.0045;-.2337,1.907,.3211;.4621,-2.3318,-.0803;2.3038,1.7208,.9393;2.0292,2.0688,-.7796;2.2576,-1.0254,.2138;2.4974,-.9894,1.3021;2.8891,-1.8117,-.2263;2.6284,.1789,-.411; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 21 21 21 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0116712610 24 reverse 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 112.085 AuxInfo=1/0/N:1;2;3;10;11;12;13;18;21;4;5;6;7;8;9;14;15;16;17;19;20/rA:21nC0C0C0H0H0H0H0H0H0C0C0C0C0H0H0H0H0C0H0H0O0/rB:;;;;;;;;;;;;;;;;;;;;/rC:-1.5741,-.587,.0762;-2.5903,.5644,.0004;-3.9811,.0412,-.1387;-1.7673,-1.2683,-.7813;-2.3321,1.207,-.8591;-2.5026,1.1905,.9049;-1.8056,-1.194,.9708;-4.369,-.2431,-1.1204;-4.5749,-.221,.7409;-.1005,-.2495,.0862;.4122,1.0324,.17;.8074,-1.312,.0262;1.8839,1.2937,.0051;-.2356,1.8993,.3086;.4588,-2.353,-.0427;2.2904,1.7004,.9609;2.045,2.0785,-.7538;2.2621,-1.0247,.2087;2.5147,-.9943,1.2942;2.8882,-1.8093,-.2407;2.6266,.1818,-.4127; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 21 21 21 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0116711572 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= 195 195 195 195 195 MxSgAt= 21 MxSgA2= 21. 25 reverse 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 112.085 AuxInfo=1/0/N:1;2;3;10;11;12;13;18;21;4;5;6;7;8;9;14;15;16;17;19;20/rA:21nC0C0C0H0H0H0H0H0H0C0C0C0C0H0H0H0H0C0H0H0O0/rB:;;;;;;;;;;;;;;;;;;;;/rC:-1.5789,-.5938,.0753;-2.5872,.5627,-.0013;-3.9812,.0506,-.1373;-1.7485,-1.2648,-.7783;-2.3334,1.2009,-.8654;-2.496,1.1905,.9007;-1.7993,-1.1975,.9719;-4.376,-.2363,-1.1157;-4.5789,-.1996,.7433;-.1024,-.2538,.0849;.4088,1.031,.1583;.8105,-1.3162,.0393;1.8821,1.2932,.017;-.2445,1.9004,.2796;.4636,-2.3519,-.0181;2.2838,1.6839,.9797;2.046,2.0882,-.7276;2.2679,-1.0237,.2009;2.5285,-.9992,1.284;2.8902,-1.8061,-.2568;2.6251,.1871,-.4159; 1 open 1 0 1 -386.546618322985 -386.597524850551 -0.050906527566 -386.657793327547 -0.060268476996 -386.670099822129 -0.012306494582 -386.671969567670 -0.001869745541 -386.673251279686 -0.001281712016 -386.673481354087 -0.000230074401 -386.673582767746 -0.000101413659 -386.673657761235 -0.000074993489 -386.673702375298 -0.000044614063 -386.673727041997 -0.000024666699 -386.673732471599 -0.000005429602 -386.673733880497 -0.000001408898 -386.673734228301 -0.000000347804 -386.673734956772 -0.000000728471 -386.673735184546 -0.000000227774 -386.673735200509 -0.000000015963 -386.673735206052 -0.000000005543 -386.673735209912 -0.000000003860 -386.673735212303 -0.000000002391 -386.673735214077 -0.000000001774 -386.673735215528 -0.000000001451 -386.673735216007 -0.000000000479 -386.673735216203 -0.000000000196 -386.673735216235 -0.000000000032 -386.673735216239 -0.000000000004 -386.673735216244 -0.000000000005 -386.673735216 27 0.5300 3.824845498373e+02 -1.763031065028e+03 5.609553928000e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221144807 LenY= 3221106341 Requested convergence on RMS density matrix=1.00D-08 within 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. 0.5300 Using compressed storage, NAtomX= 21. Will process 22 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: UHF open shell wavefunction. IDoAtm=111111111111111111111 Direct CPHF calculation. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. 6294 words used for storage of precomputed grid. Keep R1 and R2 ints in memory in canonical form, NReq=620452105. 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= 17391 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 66 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 60 vectors produced by pass 0 Test12= 1.57D-14 1.52D-09 XBig12= 2.41D-01 1.55D-01. AX will form 60 AO Fock derivatives at one time. 60 vectors produced by pass 1 Test12= 1.57D-14 1.52D-09 XBig12= 1.83D-02 4.07D-02. 60 vectors produced by pass 2 Test12= 1.57D-14 1.52D-09 XBig12= 9.44D-04 7.50D-03. 60 vectors produced by pass 3 Test12= 1.57D-14 1.52D-09 XBig12= 2.37D-05 7.35D-04. 60 vectors produced by pass 4 Test12= 1.57D-14 1.52D-09 XBig12= 3.30D-07 9.66D-05. 60 vectors produced by pass 5 Test12= 1.57D-14 1.52D-09 XBig12= 3.57D-09 6.73D-06. 60 vectors produced by pass 6 Test12= 1.57D-14 1.52D-09 XBig12= 3.24D-11 7.18D-07. 32 vectors produced by pass 7 Test12= 1.57D-14 1.52D-09 XBig12= 2.33D-13 4.00D-08. 3 vectors produced by pass 8 Test12= 1.57D-14 1.52D-09 XBig12= 1.78D-15 3.30D-09. InvSVY: IOpt=1 It= 1 EMax= 4.44D-16 Solved reduced A of dimension 455 with 66 vectors. End of Minotr F.D. properties file 721 does not exist. 0.000 0.000 0.000 0.000 0.000 0.000 162.967 0.661 109.307 2.754 6.179 76.693 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 C C C H H H H H H C C C C H H H H C H H O 13 13 13 1 1 1 1 1 1 13 13 13 13 1 1 1 1 13 1 1 17 0.08023 0.00291 0.12588 0.01013 0.00118 0.00123 0.00809 -0.00535 -0.00494 0.32638 -0.07626 -0.09529 0.03572 0.00932 0.00863 -0.01019 -0.00766 0.02766 -0.00347 -0.00001 -0.02850 45.09915 1.63665 70.75524 22.63277 2.64035 2.73792 18.09060 -11.96810 -11.04302 183.45660 -42.86815 -53.56157 20.07615 20.82762 19.27889 -22.77179 -17.11147 15.54761 -7.75083 -0.01270 8.63873 16.09250 0.58400 25.24723 8.07593 0.94214 0.97696 6.45518 -4.27052 -3.94042 65.46188 -15.29642 -19.11210 7.16367 7.43181 6.87919 -8.12554 -6.10580 5.54777 -2.76569 -0.00453 3.08252 15.04346 0.54593 23.60141 7.54948 0.88073 0.91327 6.03437 -3.99213 -3.68355 61.19453 -14.29928 -17.86622 6.69668 6.94735 6.43075 -7.59585 -5.70777 5.18612 -2.58540 -0.00424 2.88157 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 -0.157657 0.003132 0.101044 0.004159 -0.003319 -0.003754 0.003706 -0.011978 -0.000848 0.282402 0.075753 0.160327 0.019521 0.006153 0.022097 -0.002231 -0.000583 0.016201 -0.000626 -0.004884 -0.107702 0.080951 0.024592 0.140277 0.004028 0.003931 0.002406 0.003085 -0.012774 -0.010910 -0.274284 0.213734 0.173527 -0.008249 0.002474 -0.011318 0.000232 -0.000767 -0.006882 -0.001044 0.002786 0.017133 0.076706 -0.027724 -0.241321 -0.008188 -0.000612 0.001348 -0.006790 0.024753 0.011758 -0.008118 -0.289487 -0.333854 -0.011271 -0.008627 -0.010779 0.001999 0.001350 -0.009318 0.001670 0.002098 0.090569 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 -0.060074 -0.038842 -0.368377 -0.001583 0.002312 0.001877 -0.002533 -0.010320 -0.005663 0.075983 0.074102 -0.103186 0.005193 0.025675 -0.021854 -0.001986 -0.000642 0.012019 -0.001256 0.000967 -0.095024 -0.026511 -0.001933 0.029811 0.000211 -0.003878 0.003952 0.002747 0.020396 -0.026363 -0.005458 -0.258508 0.215605 -0.012175 0.005388 -0.002394 -0.000587 0.002777 0.000084 -0.003603 -0.000399 0.003191 -0.006685 0.000903 -0.031761 -0.000515 -0.003833 0.004792 0.001098 0.011515 -0.015797 -0.053507 0.112246 0.207803 -0.004372 -0.011124 -0.014195 -0.000686 0.001521 -0.000391 0.000793 0.001681 -0.000526 0.9672 0.2299 0.108 -0.1106 -0.0016 0.9939 -0.2287 0.9732 -0.0239 -0.1749 0.0797 0.0952 -23.47 10.691 12.779 -8.375 3.815 4.56 -7.829 3.566 4.263 1 C 13 0.3863 0.2686 0.8824 0.6956 0.5434 -0.4699 -0.6058 0.7953 0.0231 -0.0283 -0.0259 0.0542 -3.797 -3.476 7.273 -1.355 -1.24 2.595 -1.267 -1.16 2.426 2 C 13 0.7227 0.6893 0.0506 -0.0775 0.0081 0.997 -0.6868 0.7244 -0.0593 -0.2482 -0.2439 0.4921 -33.313 -32.729 66.041 -11.887 -11.678 23.565 -11.112 -10.917 22.029 3 C 13 -0.0118 0.0405 0.9991 0.6946 0.7191 -0.0209 0.7193 -0.6937 0.0367 -0.0082 0.0025 0.0057 -4.381 1.341 3.04 -1.563 0.479 1.085 -1.461 0.447 1.014 4 H 1 0.8005 0.0439 0.5977 -0.4855 0.6321 0.6039 0.3513 0.7736 -0.5274 -0.0061 -0.0015 0.0076 -3.248 -0.804 4.052 -1.159 -0.287 1.446 -1.083 -0.268 1.352 5 H 1 0.8417 0.1133 -0.528 -0.4288 0.7345 -0.526 0.3282 0.6691 0.6668 -0.006 -0.0021 0.0081 -3.191 -1.132 4.322 -1.138 -0.404 1.542 -1.064 -0.378 1.442 6 H 1 -0.2636 -0.1583 0.9516 0.5665 0.773 0.2855 0.7807 -0.6143 0.1141 -0.0077 0.0016 0.0061 -4.126 0.872 3.255 -1.472 0.311 1.161 -1.376 0.291 1.086 7 H 1 0.7008 0.6062 -0.3759 -0.6102 0.7825 0.1242 0.3694 0.1423 0.9183 -0.0318 -0.0029 0.0347 -16.991 -1.546 18.537 -6.063 -0.552 6.615 -5.668 -0.516 6.183 8 H 1 0.5852 0.5825 0.5641 -0.583 0.7858 -0.2066 -0.5636 -0.208 0.7994 -0.0319 -0.0026 0.0345 -17.02 -1.364 18.384 -6.073 -0.487 6.56 -5.677 -0.455 6.132 9 H 1 -0.1269 0.9754 0.1801 0.0657 -0.1729 0.9827 0.9897 0.1365 -0.0422 -0.294 9.0E-4 0.2931 -39.458 0.125 39.333 -14.08 0.045 14.035 -13.162 0.042 13.12 10 C 13 0.4546 -0.1975 0.8685 0.7951 -0.3494 -0.4957 0.4014 0.9159 -0.0018 -0.4503 0.2043 0.246 -60.429 27.42 33.009 -21.563 9.784 11.779 -20.157 9.146 11.011 11 C 13 -0.3416 -0.3269 0.8812 0.6705 0.5723 0.4722 -0.6586 0.7521 0.0236 -0.4945 0.2241 0.2704 -66.36 30.073 36.288 -23.679 10.731 12.948 -22.135 10.031 12.104 12 C 13 0.2619 0.3235 0.9093 -0.2789 0.9273 -0.2495 0.9239 0.1883 -0.3331 -0.0163 -0.0086 0.025 -2.192 -1.159 3.351 -0.782 -0.413 1.196 -0.731 -0.387 1.118 13 C 13 -0.5604 0.6489 0.5146 0.4219 -0.311 0.8516 0.7127 0.6944 -0.0995 -0.0285 -0.0019 0.0304 -15.218 -1.012 16.23 -5.43 -0.361 5.791 -5.076 -0.337 5.414 14 H 1 0.3345 0.7582 0.5597 -0.3361 -0.4589 0.8225 0.8804 -0.4632 0.1013 -0.0314 -0.0019 0.0333 -16.774 -1.004 17.778 -5.985 -0.358 6.344 -5.595 -0.335 5.93 15 H 1 0.8585 0.4893 0.1535 -0.5116 0.7971 0.3207 0.0346 -0.3539 0.9347 -0.0035 0.0012 0.0022 -1.85 0.657 1.193 -0.66 0.234 0.426 -0.617 0.219 0.398 16 H 1 0.6703 0.4926 -0.555 -0.5245 0.8436 0.1152 0.5249 0.2139 0.8238 -0.0034 -2.0E-4 0.0035 -1.79 -0.085 1.875 -0.639 -0.03 0.669 -0.597 -0.028 0.625 17 H 1 -0.3878 0.9108 0.1418 0.0579 -0.1295 0.9899 0.9199 0.392 -0.0025 -0.0121 -0.0093 0.0213 -1.618 -1.243 2.861 -0.577 -0.443 1.021 -0.54 -0.415 0.954 18 C 13 0.8073 0.2504 0.5344 -0.0669 0.9386 -0.3386 -0.5863 0.2375 0.7745 -0.0034 -0.0012 0.0046 -1.814 -0.662 2.476 -0.647 -0.236 0.884 -0.605 -0.221 0.826 19 H 1 0.9862 -0.1404 0.088 -0.1559 -0.606 0.78 0.0562 0.783 0.6195 -0.0051 9.0E-4 0.0042 -2.699 0.465 2.233 -0.963 0.166 0.797 -0.9 0.155 0.745 20 H 1 -8.81270952e-01 3.99185682e-02 2.54131176e-01 0.00000000e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 6 6 6 1 1 1 1 1 1 6 6 6 6 1 1 1 1 6 1 1 8 -0.000000468 -0.000000667 0.000000129 0.000000046 -0.000000349 0.000000505 -0.000000094 -0.000001354 0.000000317 0.000000288 -0.000000426 0.000000271 -0.000000670 -0.000000785 0.000000383 -0.000000328 -0.000000868 0.000000141 0.000000583 -0.000000485 0.000000224 0.000000101 -0.000001205 0.000000842 0.000000390 -0.000001253 0.000000422 0.000000072 0.000000032 -0.000000038 0.000000175 0.000000326 -0.000000317 0.000000833 0.000000249 -0.000000146 -0.000000776 0.000000692 -0.000000576 -0.000000610 0.000000192 0.000000111 0.000000571 0.000000405 -0.000000134 -0.000000428 0.000000936 -0.000000300 -0.000000779 0.000000693 -0.000000226 0.000000103 0.000000877 -0.000000580 0.000000533 0.000000878 -0.000000142 0.000000564 0.000001138 -0.000000459 -0.000000106 0.000000975 -0.000000427 0.000001354 0.000000577 (Enter /u/local/apps/gaussian/G16_C02/g16_avx2/l716.exe) open 1 0 1 -386.538183979959 -386.591585025343 -0.053401045383 -386.656645475155 -0.065060449812 -386.669943436270 -0.013297961115 -386.672297312658 -0.002353876388 -386.674068747108 -0.001771434449 -386.674480498257 -0.000411751149 -386.674729901714 -0.000249403458 -386.674992702312 -0.000262800597 -386.675157280791 -0.000164578480 -386.675256333746 -0.000099052955 -386.675284888380 -0.000028554634 -386.675294516874 -0.000009628494 -386.675296586605 -0.000002069731 -386.675301783331 -0.000005196727 -386.675301976432 -0.000000193101 -386.675301986760 -0.000000010327 -386.675301991375 -0.000000004615 -386.675301993139 -0.000000001765 -386.675301993929 -0.000000000790 -386.675301994191 -0.000000000262 -386.675301994241 -0.000000000051 -386.675301994253 -0.000000000011 -386.675301994257 -0.000000000004 -386.675301994 24 0.2795 3.824807691614e+02 -1.763343338775e+03 5.611005765618e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221144807 LenY= 3221106341 Requested convergence on RMS density matrix=1.00D-08 within 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. 0.2795 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -386.529900255486 -386.586522685831 -0.056622430345 -386.657604661982 -0.071081976151 -386.671893288286 -0.014288626305 -386.674775593003 -0.002882304717 -386.677028555266 -0.002252962262 -386.677643987220 -0.000615431954 -386.678103356959 -0.000459369739 -386.678681217900 -0.000577860941 -386.679003811471 -0.000322593571 -386.679233466105 -0.000229654634 -386.679328425531 -0.000094959427 -386.679388346739 -0.000059921207 -386.679414418507 -0.000026071768 -386.679421246771 -0.000006828264 -386.679424494482 -0.000003247712 -386.679425668664 -0.000001174182 -386.679426489990 -0.000000821326 -386.679426922372 -0.000000432382 -386.679427015100 -0.000000092728 -386.679429496721 -0.000002481621 -386.679429869809 -0.000000373087 -386.679429959229 -0.000000089421 -386.679430007488 -0.000000048258 -386.679430081285 -0.000000073798 -386.679430154515 -0.000000073230 -386.679430253041 -0.000000098526 -386.679430672742 -0.000000419701 -386.679431949313 -0.000001276572 -386.679433200161 -0.000001250848 -386.679433601410 -0.000000401250 -386.679433970843 -0.000000369433 -386.679434130732 -0.000000159889 -386.679434224370 -0.000000093639 -386.679434255313 -0.000000030943 -386.679434261972 -0.000000006659 -386.679434263730 -0.000000001758 -386.679434264361 -0.000000000630 -386.679434264569 -0.000000000208 -386.679434264608 -0.000000000039 -386.679434264616 -0.000000000008 -386.679434264618 -0.000000000002 -386.679434264617 0.000000000001 -386.679434264622 -0.000000000005 -386.679434265 44 0.0076 3.824780915259e+02 -1.763700423415e+03 5.612624527184e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221144807 LenY= 3221106341 Requested convergence on RMS density matrix=1.00D-08 within 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. 0.0076 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -386.520539168767 -386.581422170748 -0.060883001981 -386.660302030161 -0.078879859413 -386.675231706576 -0.014929676414 -386.678566689934 -0.003334983358 -386.681204613045 -0.002637923111 -386.682016110644 -0.000811497599 -386.682709484560 -0.000693373917 -386.683596668811 -0.000887184250 -386.684031021103 -0.000434352292 -386.684380776481 -0.000349755378 -386.684520757329 -0.000139980848 -386.684622267031 -0.000101509702 -386.684667557694 -0.000045290664 -386.684676273825 -0.000008716131 -386.684678440203 -0.000002166379 -386.684678683828 -0.000000243624 -386.684678816658 -0.000000132831 -386.684693711802 -0.000014895144 -386.684693917427 -0.000000205624 -386.684693924834 -0.000000007407 -386.684693929904 -0.000000005070 -386.684693930811 -0.000000000908 -386.684693931127 -0.000000000315 -386.684693931313 -0.000000000187 -386.684693931403 -0.000000000090 -386.684693931505 -0.000000000102 -386.684693931608 -0.000000000103 -386.684693931724 -0.000000000116 -386.684693931859 -0.000000000134 -386.684693932042 -0.000000000183 -386.684693932273 -0.000000000231 -386.684693932329 -0.000000000056 -386.684693932334 -0.000000000005 -386.684693932330 0.000000000004 -386.684693932 35 0.0000 3.825199626376e+02 -1.764147088334e+03 5.614456067606e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221144807 LenY= 3221106341 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 0.0000 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -386.513420478634 -386.578396814962 -0.064976336327 -386.664462219084 -0.086065404123 -386.679722389132 -0.015260170048 -386.683320378358 -0.003597989226 -386.686166455080 -0.002846076722 -386.687120186541 -0.000953731462 -386.687969005769 -0.000848819227 -386.689010196807 -0.001041191038 -386.689546030602 -0.000535833795 -386.689907474644 -0.000361444042 -386.690021202870 -0.000113728226 -386.690091385990 -0.000070183120 -386.690102965742 -0.000011579751 -386.690103747184 -0.000000781443 -386.690096892814 0.000006854370 -386.690097061847 -0.000000169033 -386.690097071092 -0.000000009245 -386.690097074664 -0.000000003572 -386.690097076593 -0.000000001929 -386.690097077885 -0.000000001292 -386.690097078696 -0.000000000811 -386.690097078868 -0.000000000172 -386.690097078908 -0.000000000041 -386.690097078925 -0.000000000016 -386.690097078929 -0.000000000005 -386.690097078930 -0.000000000001 -386.690097078933 -0.000000000003 -386.690097078936 -0.000000000003 -386.690097078944 -0.000000000008 -386.690097078953 -0.000000000009 -386.690097078955 -0.000000000003 -386.690097078950 0.000000000005 -386.690097079 33 -0.0000 3.825480248429e+02 -1.764332902503e+03 5.615072351940e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221144807 LenY= 3221106341 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. -0.0000 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -386.505317815408 -386.575090563621 -0.069772748213 -386.668935953800 -0.093845390179 -386.684456774617 -0.015520820817 -386.688211226656 -0.003754452038 -386.691208325179 -0.002997098523 -386.692259180394 -0.001050855215 -386.693196783893 -0.000937603499 -386.694372277285 -0.001175493392 -386.694953131427 -0.000580854141 -386.695278101375 -0.000324969949 -386.695382975236 -0.000104873861 -386.695400309311 -0.000017334074 -386.695401621347 -0.000001312036 -386.695386823229 0.000014798118 -386.695387020935 -0.000000197706 -386.695387031746 -0.000000010810 -386.695387046450 -0.000000014705 -386.695387050322 -0.000000003871 -386.695387053360 -0.000000003038 -386.695387054756 -0.000000001396 -386.695387055039 -0.000000000283 -386.695387055120 -0.000000000081 -386.695387055167 -0.000000000047 -386.695387055186 -0.000000000019 -386.695387055197 -0.000000000011 -386.695387055228 -0.000000000031 -386.695387055267 -0.000000000039 -386.695387055279 -0.000000000012 -386.695387055281 -0.000000000002 -386.695387055 30 -0.0000 3.825738332893e+02 -1.764450215945e+03 5.615366597443e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221144807 LenY= 3221106341 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. -0.0000 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -386.494630329027 -386.570307216825 -0.075676887798 -386.673388743323 -0.103081526498 -386.688926797373 -0.015538054050 -386.692752070861 -0.003825273488 -386.695875268317 -0.003123197456 -386.696997930066 -0.001122661749 -386.698018644376 -0.001020714310 -386.699241458867 -0.001222814491 -386.699895213852 -0.000653754985 -386.700164957850 -0.000269743997 -386.700231615043 -0.000066657193 -386.700242772749 -0.000011157706 -386.700243164621 -0.000000391872 -386.700223043090 0.000020121531 -386.700223219213 -0.000000176123 -386.700223229478 -0.000000010264 -386.700223242723 -0.000000013246 -386.700223246302 -0.000000003579 -386.700223249201 -0.000000002899 -386.700223250724 -0.000000001523 -386.700223251091 -0.000000000367 -386.700223251190 -0.000000000099 -386.700223251242 -0.000000000052 -386.700223251275 -0.000000000033 -386.700223251318 -0.000000000043 -386.700223251379 -0.000000000061 -386.700223251411 -0.000000000032 -386.700223251417 -0.000000000006 -386.700223251420 -0.000000000003 -386.700223251 30 0.0000 3.826011632748e+02 -1.764491630108e+03 5.615286609845e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221144807 LenY= 3221106341 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. -0.0000 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -386.478152910709 -386.561893976631 -0.083741065922 -386.677451731064 -0.115557754433 -386.692836080078 -0.015384349014 -386.696702787852 -0.003866707773 -386.699922600328 -0.003219812477 -386.701072364139 -0.001149763810 -386.702110405381 -0.001038041242 -386.703384455814 -0.001274050433 -386.704035697811 -0.000651241997 -386.704279891626 -0.000244193816 -386.704323285343 -0.000043393717 -386.704325848235 -0.000002562891 -386.704288088353 0.000037759882 -386.704288301626 -0.000000213273 -386.704288320561 -0.000000018935 -386.704288350065 -0.000000029503 -386.704288357314 -0.000000007249 -386.704288362102 -0.000000004789 -386.704288364483 -0.000000002380 -386.704288364906 -0.000000000424 -386.704288365032 -0.000000000126 -386.704288365083 -0.000000000051 -386.704288365100 -0.000000000017 -386.704288365127 -0.000000000028 -386.704288365172 -0.000000000044 -386.704288365191 -0.000000000019 -386.704288365195 -0.000000000004 -386.704288365 28 -0.0000 3.826255552506e+02 -1.764371592934e+03 5.614431906064e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221144807 LenY= 3221106341 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. -0.0000 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -386.457794208011 -386.550849584721 -0.093055376710 -386.680854882847 -0.130005298125 -386.695960610116 -0.015105727270 -386.699848311546 -0.003887701429 -386.703112032416 -0.003263720871 -386.704261562028 -0.001149529612 -386.705287600136 -0.001026038107 -386.706511655239 -0.001224055103 -386.707187289917 -0.000675634679 -386.707374227562 -0.000186937645 -386.707406344541 -0.000032116979 -386.707408123879 -0.000001779339 -386.707375584202 0.000032539678 -386.707375767144 -0.000000182942 -386.707375782194 -0.000000015051 -386.707375798647 -0.000000016453 -386.707375806798 -0.000000008151 -386.707375810523 -0.000000003725 -386.707375811857 -0.000000001334 -386.707375812278 -0.000000000421 -386.707375812417 -0.000000000139 -386.707375812502 -0.000000000085 -386.707375812605 -0.000000000104 -386.707375812703 -0.000000000097 -386.707375812745 -0.000000000042 -386.707375812754 -0.000000000009 -386.707375812753 0.000000000001 -386.707375813 28 -0.0000 3.826497804055e+02 -1.763994727754e+03 5.612321050514e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221144807 LenY= 3221106341 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. -0.0000 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -386.419958778369 -386.528629585294 -0.108670806925 -386.683832685186 -0.155203099892 -386.698466966365 -0.014634281179 -386.702349540571 -0.003882574207 -386.705470682345 -0.003121141774 -386.706562071910 -0.001091389565 -386.707480327763 -0.000918255853 -386.708552852138 -0.001072524374 -386.709180310957 -0.000627458819 -386.709350177550 -0.000169866593 -386.709378828560 -0.000028651010 -386.709379732865 -0.000000904305 -386.709354159436 0.000025573430 -386.709354378744 -0.000000219309 -386.709354394600 -0.000000015856 -386.709354403233 -0.000000008633 -386.709354406735 -0.000000003501 -386.709354408545 -0.000000001811 -386.709354409498 -0.000000000953 -386.709354409787 -0.000000000288 -386.709354409847 -0.000000000060 -386.709354409858 -0.000000000011 -386.709354409860 -0.000000000002 -386.709354409862 -0.000000000002 -386.709354409870 -0.000000000008 -386.709354409874 -0.000000000004 -386.709354409877 -0.000000000003 -386.709354410 28 0.0000 3.826392029870e+02 -1.763117967577e+03 5.607929169058e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221144807 LenY= 3221106341 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 0.0000 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -386.411291334291 -386.495302192371 -0.084010858080 -386.686016301970 -0.190714109599 -386.700317745880 -0.014301443911 -386.704349133434 -0.004031387553 -386.706959205104 -0.002610071670 -386.708294992073 -0.001335786969 -386.709242201563 -0.000947209490 -386.710261147100 -0.001018945536 -386.710859303368 -0.000598156268 -386.711001766451 -0.000142463083 -386.711028406310 -0.000026639859 -386.711030377358 -0.000001971047 -386.711000113090 0.000030264268 -386.711000325078 -0.000000211988 -386.711000335225 -0.000000010147 -386.711000342596 -0.000000007371 -386.711000344772 -0.000000002176 -386.711000345913 -0.000000001142 -386.711000346620 -0.000000000707 -386.711000346856 -0.000000000236 -386.711000346903 -0.000000000047 -386.711000346926 -0.000000000022 -386.711000346935 -0.000000000009 -386.711000346943 -0.000000000008 -386.711000346953 -0.000000000010 -386.711000346955 -0.000000000002 -386.711000346959 -0.000000000004 -386.711000347 28 -0.0000 3.826640695692e+02 -1.762215587855e+03 5.603257354216e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221144807 LenY= 3221106341 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. -0.0000 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -386.395529858913 -386.486146046075 -0.090616187162 -386.686547093748 -0.200401047673 -386.702044875191 -0.015497781443 -386.706141853858 -0.004096978667 -386.708535614143 -0.002393760285 -386.709901450755 -0.001365836612 -386.710772648532 -0.000871197776 -386.711754121250 -0.000981472718 -386.712337433685 -0.000583312435 -386.712480331180 -0.000142897495 -386.712502042078 -0.000021710899 -386.712503689519 -0.000001647441 -386.712475264751 0.000028424769 -386.712475431121 -0.000000166371 -386.712475440343 -0.000000009222 -386.712475442505 -0.000000002162 -386.712475444054 -0.000000001549 -386.712475445101 -0.000000001047 -386.712475445753 -0.000000000652 -386.712475446103 -0.000000000350 -386.712475446264 -0.000000000160 -386.712475446367 -0.000000000104 -386.712475446448 -0.000000000080 -386.712475446509 -0.000000000061 -386.712475446527 -0.000000000018 -386.712475446529 -0.000000000002 -386.712475447 27 0.0000 3.826314281929e+02 -1.760624875806e+03 5.595486640623e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221144807 LenY= 3221106341 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 0.0000 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -386.377310283212 -386.475578208737 -0.098267925525 -386.687188208326 -0.211609999589 -386.703652515778 -0.016464307452 -386.707759882652 -0.004107366873 -386.709992501515 -0.002232618863 -386.711331699150 -0.001339197635 -386.712147524533 -0.000815825384 -386.713050824650 -0.000903300117 -386.713628779807 -0.000577955157 -386.713776881345 -0.000148101538 -386.713800634285 -0.000023752940 -386.713802208444 -0.000001574159 -386.713777227149 0.000024981295 -386.713777404330 -0.000000177182 -386.713777412645 -0.000000008315 -386.713777414710 -0.000000002065 -386.713777416068 -0.000000001358 -386.713777416910 -0.000000000842 -386.713777417373 -0.000000000463 -386.713777417644 -0.000000000270 -386.713777417778 -0.000000000135 -386.713777417866 -0.000000000088 -386.713777417925 -0.000000000059 -386.713777417964 -0.000000000039 -386.713777417982 -0.000000000017 -386.713777417982 -0.000000000000 -386.713777418 27 0.0000 3.826292971785e+02 -1.759354541419e+03 5.589130339790e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221144807 LenY= 3221106341 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 0.0000 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -386.369307095426 -386.471256967517 -0.101949872091 -386.688460571169 -0.217203603652 -386.704988527938 -0.016527956770 -386.709080020761 -0.004091492823 -386.711271279354 -0.002191258592 -386.712569715913 -0.001298436559 -386.713363216156 -0.000793500243 -386.714221103916 -0.000857887761 -386.714800088402 -0.000578984486 -386.714955969070 -0.000155880668 -386.714978755121 -0.000022786051 -386.714980374906 -0.000001619785 -386.714958129466 0.000022245440 -386.714958309568 -0.000000180102 -386.714958318693 -0.000000009125 -386.714958322760 -0.000000004068 -386.714958324975 -0.000000002215 -386.714958326710 -0.000000001735 -386.714958328204 -0.000000001494 -386.714958329101 -0.000000000898 -386.714958329528 -0.000000000427 -386.714958329860 -0.000000000331 -386.714958330014 -0.000000000154 -386.714958330102 -0.000000000088 -386.714958330113 -0.000000000012 -386.714958330118 -0.000000000005 -386.714958330 27 0.0000 3.826153704712e+02 -1.757951772958e+03 5.582188070151e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221144807 LenY= 3221106341 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 0.0000 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -386.356557013820 -386.464031591313 -0.107474577493 -386.687927952082 -0.223896360770 -386.706165310916 -0.018237358833 -386.710319533692 -0.004154222776 -386.712351382473 -0.002031848781 -386.713677899463 -0.001326516990 -386.714411202409 -0.000733302946 -386.715188119784 -0.000776917375 -386.715785970992 -0.000597851209 -386.715940622124 -0.000154651131 -386.715963207957 -0.000022585834 -386.715964828936 -0.000001620979 -386.715936332677 0.000028496259 -386.715936518917 -0.000000186240 -386.715936525653 -0.000000006736 -386.715936531640 -0.000000005987 -386.715936532973 -0.000000001333 -386.715936533741 -0.000000000768 -386.715936534303 -0.000000000562 -386.715936534679 -0.000000000376 -386.715936534949 -0.000000000270 -386.715936535141 -0.000000000192 -386.715936535209 -0.000000000068 -386.715936535249 -0.000000000040 -386.715936535264 -0.000000000016 -386.715936535265 -0.000000000001 -386.715936535 27 0.0000 3.826067360573e+02 -1.756588925575e+03 5.575428400099e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221144807 LenY= 3221106341 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 0.0000 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -386.346995231441 -386.458777947738 -0.111782716297 -386.689038384942 -0.230260437203 -386.707410597590 -0.018372212648 -386.711555734057 -0.004145136467 -386.713560004528 -0.002004270471 -386.714850275857 -0.001290271329 -386.715543792772 -0.000693516915 -386.716275646809 -0.000731854037 -386.716845531449 -0.000569884640 -386.717006771253 -0.000161239804 -386.717033479626 -0.000026708373 -386.717035171757 -0.000001692130 -386.717006879622 0.000028292135 -386.717007065822 -0.000000186201 -386.717007073608 -0.000000007785 -386.717007078792 -0.000000005185 -386.717007080404 -0.000000001611 -386.717007081350 -0.000000000947 -386.717007082037 -0.000000000686 -386.717007082481 -0.000000000444 -386.717007082781 -0.000000000300 -386.717007082987 -0.000000000206 -386.717007083065 -0.000000000078 -386.717007083119 -0.000000000054 -386.717007083136 -0.000000000017 -386.717007083139 -0.000000000003 -386.717007083 27 0.0000 3.825960690252e+02 -1.755357709167e+03 5.569310851611e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221144807 LenY= 3221106341 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 0.0000 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -386.339462028649 -386.454720306220 -0.115258277571 -386.688691959376 -0.233971653156 -386.708447828302 -0.019755868927 -386.712651547461 -0.004203719158 -386.714577427307 -0.001925879847 -386.715883745494 -0.001306318187 -386.716533459818 -0.000649714324 -386.717205914444 -0.000672454627 -386.717778605226 -0.000572690781 -386.717946342018 -0.000167736792 -386.717973248951 -0.000026906933 -386.717974889936 -0.000001640985 -386.717939311112 0.000035578824 -386.717939482067 -0.000000170955 -386.717939486638 -0.000000004571 -386.717939496796 -0.000000010159 -386.717939497907 -0.000000001110 -386.717939498622 -0.000000000715 -386.717939499222 -0.000000000600 -386.717939499730 -0.000000000508 -386.717939500069 -0.000000000338 -386.717939500320 -0.000000000252 -386.717939500388 -0.000000000068 -386.717939500419 -0.000000000031 -386.717939500432 -0.000000000014 -386.717939500434 -0.000000000002 -386.717939500 27 0.0000 3.825926035786e+02 -1.753969917087e+03 5.562391700358e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221144807 LenY= 3221106341 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 0.0000 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -386.329682984289 -386.449312599516 -0.119629615227 -386.689340427438 -0.240027827922 -386.709475512445 -0.020135085007 -386.713669804799 -0.004194292354 -386.715576909305 -0.001907104506 -386.716854545810 -0.001277636504 -386.717459811719 -0.000605265909 -386.718061943841 -0.000602132122 -386.718623739698 -0.000561795857 -386.718801839144 -0.000178099446 -386.718828824701 -0.000026985557 -386.718830858387 -0.000002033686 -386.718786977112 0.000043881275 -386.718787157824 -0.000000180711 -386.718787163619 -0.000000005796 -386.718787177478 -0.000000013858 -386.718787178286 -0.000000000808 -386.718787178704 -0.000000000418 -386.718787178963 -0.000000000260 -386.718787179143 -0.000000000179 -386.718787179290 -0.000000000148 -386.718787179426 -0.000000000136 -386.718787179465 -0.000000000039 -386.718787179492 -0.000000000027 -386.718787179502 -0.000000000010 -386.718787179509 -0.000000000008 -386.718787179509 0.000000000001 -386.718787180 28 -0.0000 3.825747002088e+02 -1.752621934023e+03 5.555732456340e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221144807 LenY= 3221106341 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. -0.0000 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -386.322423977120 -386.445347162380 -0.122923185260 -386.689195768951 -0.243848606571 -386.710345990370 -0.021150221419 -386.714592875634 -0.004246885264 -386.716471995445 -0.001879119811 -386.717746401279 -0.001274405833 -386.718311230080 -0.000564828802 -386.718869838495 -0.000558608415 -386.719410937232 -0.000541098737 -386.719591697939 -0.000180760706 -386.719621990240 -0.000030292302 -386.719624012627 -0.000002022387 -386.719580087737 0.000043924890 -386.719580281494 -0.000000193757 -386.719580288674 -0.000000007180 -386.719580293827 -0.000000005152 -386.719580294630 -0.000000000804 -386.719580295059 -0.000000000429 -386.719580295382 -0.000000000323 -386.719580295724 -0.000000000342 -386.719580295967 -0.000000000243 -386.719580296203 -0.000000000236 -386.719580296245 -0.000000000042 -386.719580296254 -0.000000000008 -386.719580296255 -0.000000000002 -386.719580296257 -0.000000000002 -386.719580296 27 0.0000 3.825796578060e+02 -1.751324055322e+03 5.549210607900e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221144807 LenY= 3221106341 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 0.0000 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -386.314738765850 -386.441137971242 -0.126399205392 -386.689416599181 -0.248278627939 -386.711186480003 -0.021769880822 -386.715459019123 -0.004272539120 -386.717334593218 -0.001875574095 -386.718587276099 -0.001252682881 -386.719112490309 -0.000525214210 -386.719622189453 -0.000509699144 -386.720137614268 -0.000515424815 -386.720322644520 -0.000185030252 -386.720357658470 -0.000035013949 -386.720360175021 -0.000002516551 -386.720323726623 0.000036448398 -386.720323901359 -0.000000174736 -386.720323906565 -0.000000005206 -386.720323922382 -0.000000015816 -386.720323923183 -0.000000000801 -386.720323923622 -0.000000000439 -386.720323923958 -0.000000000336 -386.720323924280 -0.000000000321 -386.720323924654 -0.000000000375 -386.720323924967 -0.000000000313 -386.720323925005 -0.000000000037 -386.720323925012 -0.000000000008 -386.720323925 25 0.0000 3.825623123360e+02 -1.749950570881e+03 5.542426469910e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221144807 LenY= 3221106341 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 0.0000 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -386.307063549262 -386.436874323397 -0.129810774135 -386.688461332546 -0.251587009149 -386.711861925965 -0.023400593420 -386.716240035255 -0.004378109289 -386.718104425652 -0.001864390397 -386.719363476631 -0.001259050980 -386.719845960600 -0.000482483969 -386.720301145776 -0.000455185175 -386.720800489772 -0.000499343997 -386.720992117760 -0.000191627988 -386.721026366188 -0.000034248428 -386.721029084649 -0.000002718461 -386.720989644275 0.000039440374 -386.720989818463 -0.000000174188 -386.720989823114 -0.000000004651 -386.720989834790 -0.000000011676 -386.720989835870 -0.000000001080 -386.720989836467 -0.000000000597 -386.720989836897 -0.000000000430 -386.720989837294 -0.000000000397 -386.720989837764 -0.000000000470 -386.720989838172 -0.000000000409 -386.720989838220 -0.000000000048 -386.720989838228 -0.000000000008 -386.720989838 25 0.0000 3.825595429284e+02 -1.748616219659e+03 5.535760291994e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221144807 LenY= 3221106341 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 0.0000 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -386.300219862325 -386.433078904793 -0.132859042469 -386.689212428105 -0.256133523311 -386.712561817739 -0.023349389634 -386.716941753089 -0.004379935350 -386.718834198570 -0.001892445481 -386.720054737302 -0.001220538732 -386.720506146028 -0.000451408726 -386.720920570876 -0.000414424848 -386.721388920344 -0.000468349469 -386.721584904468 -0.000195984123 -386.721621357882 -0.000036453414 -386.721624145344 -0.000002787462 -386.721586876572 0.000037268772 -386.721587084538 -0.000000207966 -386.721587092507 -0.000000007969 -386.721587102339 -0.000000009831 -386.721587103549 -0.000000001211 -386.721587104143 -0.000000000594 -386.721587104485 -0.000000000342 -386.721587104747 -0.000000000261 -386.721587105061 -0.000000000314 -386.721587105430 -0.000000000368 -386.721587105500 -0.000000000070 -386.721587105512 -0.000000000012 -386.721587105511 0.000000000001 -386.721587106 26 0.0000 3.825522874624e+02 -1.747298828884e+03 5.529199211544e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221144807 LenY= 3221106341 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 0.0000 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -386.295951896308 -386.430836982013 -0.134885085705 -386.688225830297 -0.257388848284 -386.713013805087 -0.024787974791 -386.717504477563 -0.004490672476 -386.719402710684 -0.001898233121 -386.720630574061 -0.001227863377 -386.721053801431 -0.000423227370 -386.721434362997 -0.000380561565 -386.721878952242 -0.000444589245 -386.722075893437 -0.000196941195 -386.722117955748 -0.000042062311 -386.722122298196 -0.000004342448 -386.722122661621 -0.000000363425 -386.722086661906 0.000035999715 -386.722086833172 -0.000000171266 -386.722086837713 -0.000000004541 -386.722086838774 -0.000000001060 -386.722086839019 -0.000000000246 -386.722086839142 -0.000000000122 -386.722086839243 -0.000000000101 -386.722086839365 -0.000000000122 -386.722086839454 -0.000000000090 -386.722086839497 -0.000000000042 -386.722086839526 -0.000000000029 -386.722086839531 -0.000000000005 -386.722086839538 -0.000000000007 -386.722086839537 0.000000000001 -386.722086840 28 0.0000 3.825419548713e+02 -1.745984416622e+03 5.522685129651e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221144807 LenY= 3221106341 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 0.0000 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -386.288407836174 -386.426530552495 -0.138122716320 -386.688913200763 -0.262382648268 -386.713648556662 -0.024735355900 -386.718153893795 -0.004505337133 -386.720086366893 -0.001932473098 -386.721276304755 -0.001189937862 -386.721670740914 -0.000394436159 -386.722014833949 -0.000344093035 -386.722422065619 -0.000407231670 -386.722617996360 -0.000195930741 -386.722660518636 -0.000042522277 -386.722664547529 -0.000004028893 -386.722627829065 0.000036718465 -386.722628000885 -0.000000171821 -386.722628006482 -0.000000005597 -386.722628014938 -0.000000008456 -386.722628016211 -0.000000001272 -386.722628016994 -0.000000000784 -386.722628017523 -0.000000000529 -386.722628017927 -0.000000000404 -386.722628018373 -0.000000000445 -386.722628018738 -0.000000000365 -386.722628018814 -0.000000000076 -386.722628018840 -0.000000000026 -386.722628018848 -0.000000000008 -386.722628018850 -0.000000000002 -386.722628018852 -0.000000000001 -386.722628019 28 -0.0000 3.825410448499e+02 -1.744771280408e+03 5.516607789995e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221144807 LenY= 3221106341 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. -0.0000 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -386.285255580339 -386.424922994526 -0.139667414187 -386.687985198799 -0.263062204273 -386.714001313536 -0.026016114738 -386.718618772601 -0.004617459065 -386.720563877404 -0.001945104802 -386.721754934377 -0.001191056974 -386.722126714914 -0.000371780536 -386.722443925036 -0.000317210123 -386.722836074046 -0.000392149009 -386.723039496607 -0.000203422561 -386.723085088268 -0.000045591662 -386.723089839752 -0.000004751483 -386.723090228410 -0.000000388658 -386.723047295391 0.000042933019 -386.723047465903 -0.000000170512 -386.723047469875 -0.000000003972 -386.723047471105 -0.000000001230 -386.723047471310 -0.000000000206 -386.723047471412 -0.000000000102 -386.723047471483 -0.000000000071 -386.723047471566 -0.000000000082 -386.723047471645 -0.000000000079 -386.723047471708 -0.000000000063 -386.723047471726 -0.000000000018 -386.723047471730 -0.000000000004 -386.723047472 26 0.0000 3.825319261822e+02 -1.743470420881e+03 5.510143608999e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221144807 LenY= 3221106341 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 0.0000 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -386.280375920582 -386.422178156475 -0.141802235894 -386.687742096905 -0.265563940430 -386.714401741359 -0.026659644454 -386.719089744779 -0.004688003421 -386.721055164676 -0.001965419896 -386.722229597370 -0.001174432694 -386.722577936124 -0.000348338755 -386.722867237850 -0.000289301726 -386.723225847720 -0.000358609870 -386.723422432367 -0.000196584646 -386.723474266524 -0.000051834158 -386.723480418114 -0.000006151590 -386.723480879990 -0.000000461876 -386.723434114016 0.000046765973 -386.723434294659 -0.000000180643 -386.723434299910 -0.000000005250 -386.723434301600 -0.000000001691 -386.723434302127 -0.000000000527 -386.723434302433 -0.000000000306 -386.723434302734 -0.000000000301 -386.723434302916 -0.000000000181 -386.723434302961 -0.000000000046 -386.723434302989 -0.000000000028 -386.723434303008 -0.000000000019 -386.723434303032 -0.000000000024 -386.723434303038 -0.000000000006 -386.723434303044 -0.000000000006 -386.723434303 28 -0.0000 3.825272584179e+02 -1.742240873718e+03 5.504016385463e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221144807 LenY= 3221106341 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. -0.0000 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -386.555699672665 -386.604674213476 -0.048974540812 -386.661269359620 -0.056595146144 -386.672836350791 -0.011566991171 -386.674320839091 -0.001484488300 -386.675231223777 -0.000910384686 -386.675346732851 -0.000115509074 -386.675378110366 -0.000031377516 -386.675390325444 -0.000012215078 -386.675394926446 -0.000004601002 -386.675397148093 -0.000002221647 -386.675404188689 -0.000007040596 -386.675404503889 -0.000000315200 -386.675404590430 -0.000000086541 -386.675404635170 -0.000000044740 -386.675404708327 -0.000000073157 -386.675404735777 -0.000000027450 -386.675404740117 -0.000000004340 -386.675404740535 -0.000000000419 -386.675404740624 -0.000000000089 -386.675404740654 -0.000000000030 -386.675404740660 -0.000000000006 -386.675404740659 0.000000000002 -386.675404741 23 0.7307 3.824798035486e+02 -1.762710744294e+03 5.608052793398e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221144807 LenY= 3221106341 Requested convergence on RMS density matrix=1.00D-08 within 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. 0.7307 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -386.565204994159 -386.612812694026 -0.047607699867 -386.666844471323 -0.054031777298 -386.678090452331 -0.011245981008 -386.679366692123 -0.001276239792 -386.680103680364 -0.000736988241 -386.680186638719 -0.000082958356 -386.680206292367 -0.000019653648 -386.680212101797 -0.000005809430 -386.680213572401 -0.000001470604 -386.680223883854 -0.000010311453 -386.680224133029 -0.000000249176 -386.680224167370 -0.000000034340 -386.680224184809 -0.000000017439 -386.680224198482 -0.000000013673 -386.680224203882 -0.000000005400 -386.680224205477 -0.000000001595 -386.680224205797 -0.000000000320 -386.680224205844 -0.000000000046 -386.680224205847 -0.000000000003 -386.680224206 20 0.8631 3.824704368184e+02 -1.762453730424e+03 5.606829239342e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221144807 LenY= 3221106341 Requested convergence on RMS density matrix=1.00D-08 within 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. 0.8631 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -386.575246001267 -386.621871906510 -0.046625905243 -386.674296627122 -0.052424720611 -386.685398602509 -0.011101975387 -386.686608714683 -0.001210112174 -386.687317851386 -0.000709136703 -386.687412962184 -0.000095110797 -386.687440454148 -0.000027491964 -386.687450518698 -0.000010064550 -386.687452851612 -0.000002332914 -386.687462910541 -0.000010058929 -386.687463155055 -0.000000244514 -386.687463184017 -0.000000028963 -386.687463197919 -0.000000013901 -386.687463206676 -0.000000008757 -386.687463209451 -0.000000002775 -386.687463210184 -0.000000000733 -386.687463210308 -0.000000000124 -386.687463210330 -0.000000000023 -386.687463210333 -0.000000000003 -386.687463210 20 0.9400 3.824590430595e+02 -1.762304623696e+03 5.606102343273e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221144807 LenY= 3221106341 Requested convergence on RMS density matrix=1.00D-08 within 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. 0.9400 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -386.585908281968 -386.631734263132 -0.045825981164 -386.683175170716 -0.051440907584 -386.694047713426 -0.010872542710 -386.695251941683 -0.001204228256 -386.695979177136 -0.000727235453 -386.696088776461 -0.000109599326 -386.696120722784 -0.000031946323 -386.696130886075 -0.000010163291 -386.696132310972 -0.000001424897 -386.696141536900 -0.000009225928 -386.696141749187 -0.000000212287 -386.696141763166 -0.000000013978 -386.696141769958 -0.000000006792 -386.696141772579 -0.000000002621 -386.696141773525 -0.000000000946 -386.696141773855 -0.000000000330 -386.696141773935 -0.000000000080 -386.696141773948 -0.000000000013 -386.696141773954 -0.000000000006 -386.696141774 20 0.9829 3.824451902370e+02 -1.762264624122e+03 5.605901307308e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221144807 LenY= 3221106341 Requested convergence on RMS density matrix=1.00D-08 within 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. 0.9829 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -386.597237178007 -386.642262120488 -0.045024942481 -386.692563620821 -0.050301500334 -386.703307703939 -0.010744083117 -386.704504201469 -0.001196497531 -386.705229200745 -0.000724999276 -386.705340629302 -0.000111428557 -386.705370892635 -0.000030263333 -386.705378674578 -0.000007781943 -386.705387629059 -0.000008954480 -386.705387886315 -0.000000257256 -386.705387918438 -0.000000032123 -386.705387938367 -0.000000019930 -386.705387943685 -0.000000005318 -386.705387946276 -0.000000002591 -386.705387946976 -0.000000000701 -386.705387947186 -0.000000000209 -386.705387947230 -0.000000000044 -386.705387947235 -0.000000000005 -386.705387947 19 1.0073 3.824318267497e+02 -1.762348137058e+03 5.606297428477e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221144807 LenY= 3221106341 Requested convergence on RMS density matrix=1.00D-08 within 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. 1.0073 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -386.609260374371 -386.653315881534 -0.044055507163 -386.701910241445 -0.048594359911 -386.712568095421 -0.010657853976 -386.713715939462 -0.001147844041 -386.714401137152 -0.000685197690 -386.714505044023 -0.000103906871 -386.714531162260 -0.000026118237 -386.714536797773 -0.000005635513 -386.714545356776 -0.000008559003 -386.714545602490 -0.000000245714 -386.714545630269 -0.000000027779 -386.714545648772 -0.000000018503 -386.714545653997 -0.000000005225 -386.714545656576 -0.000000002579 -386.714545657312 -0.000000000736 -386.714545657485 -0.000000000173 -386.714545657520 -0.000000000035 -386.714545657525 -0.000000000005 -386.714545657525 -0.000000000000 -386.714545658 20 1.0218 3.824219897080e+02 -1.762567128718e+03 5.607342583288e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221144807 LenY= 3221106341 Requested convergence on RMS density matrix=1.00D-08 within 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. 1.0218 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -386.621931942395 -386.664705441465 -0.042773499070 -386.710978121107 -0.046272679642 -386.721342810232 -0.010364689126 -386.722402012779 -0.001059202546 -386.723020913245 -0.000618900466 -386.723114007673 -0.000093094429 -386.723135666579 -0.000021658905 -386.723139800649 -0.000004134071 -386.723148375201 -0.000008574552 -386.723148613543 -0.000000238342 -386.723148639062 -0.000000025519 -386.723148655584 -0.000000016522 -386.723148660872 -0.000000005288 -386.723148663358 -0.000000002486 -386.723148664031 -0.000000000673 -386.723148664176 -0.000000000146 -386.723148664214 -0.000000000038 -386.723148664221 -0.000000000007 -386.723148664222 -0.000000000001 -386.723148664 20 1.0307 3.824183614984e+02 -1.762931272021e+03 5.609074183150e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221144807 LenY= 3221106341 Requested convergence on RMS density matrix=1.00D-08 within 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. 1.0307 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -386.634929102802 -386.676047390699 -0.041118287897 -386.719278061359 -0.043230670660 -386.729268468627 -0.009990407268 -386.730212322549 -0.000943853922 -386.730756516727 -0.000544194178 -386.730839000624 -0.000082483897 -386.730856480645 -0.000017480021 -386.730859561338 -0.000003080693 -386.730871312825 -0.000011751487 -386.730871534010 -0.000000221185 -386.730871555709 -0.000000021699 -386.730871568895 -0.000000013186 -386.730871573400 -0.000000004505 -386.730871575497 -0.000000002098 -386.730871576066 -0.000000000568 -386.730871576188 -0.000000000122 -386.730871576228 -0.000000000040 -386.730871576232 -0.000000000004 -386.730871576230 0.000000000002 -386.730871576 20 1.0363 3.824232013442e+02 -1.763447933841e+03 5.611517892978e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221144807 LenY= 3221106341 Requested convergence on RMS density matrix=1.00D-08 within 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. 1.0363 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -386.647231501239 -386.686512267517 -0.039280766278 -386.726471244936 -0.039958977419 -386.736090921214 -0.009619676278 -386.736915234349 -0.000824313135 -386.737391710144 -0.000476475795 -386.737464910185 -0.000073200041 -386.737478719134 -0.000013808949 -386.737481027035 -0.000002307901 -386.737497304169 -0.000016277134 -386.737497508044 -0.000000203875 -386.737497525147 -0.000000017103 -386.737497534965 -0.000000009818 -386.737497538137 -0.000000003172 -386.737497539636 -0.000000001499 -386.737497540062 -0.000000000426 -386.737497540156 -0.000000000094 -386.737497540179 -0.000000000024 -386.737497540189 -0.000000000010 -386.737497540190 -0.000000000001 -386.737497540 20 1.0396 3.824382285016e+02 -1.764119421384e+03 5.614676192574e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221144807 LenY= 3221106341 Requested convergence on RMS density matrix=1.00D-08 within 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. 1.0396 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -386.656642567987 -386.694578742211 -0.037936174224 -386.732304552130 -0.037725809919 -386.741645457034 -0.009340904904 -386.742386332724 -0.000740875690 -386.742814242640 -0.000427909916 -386.742879958707 -0.000065716067 -386.742891291360 -0.000011332653 -386.742893172937 -0.000001881577 -386.742913252204 -0.000020079266 -386.742913442838 -0.000000190634 -386.742913456057 -0.000000013219 -386.742913463518 -0.000000007461 -386.742913465354 -0.000000001836 -386.742913466187 -0.000000000833 -386.742913466426 -0.000000000239 -386.742913466481 -0.000000000055 -386.742913466501 -0.000000000020 -386.742913466502 -0.000000000001 -386.742913466508 -0.000000000006 -386.742913467 20 1.0415 3.824641333353e+02 -1.764933537139e+03 5.618484956743e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221144807 LenY= 3221106341 Requested convergence on RMS density matrix=1.00D-08 within 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 -386.660449024092 -386.698494513812 -0.038045489721 -386.736564380145 -0.038069866332 -386.745918977704 -0.009354597559 -386.746624400688 -0.000705422984 -386.747030827724 -0.000406427036 -386.747090980978 -0.000060153254 -386.747101800718 -0.000010819740 -386.747103727304 -0.000001926587 -386.747124307247 -0.000020579943 -386.747124490281 -0.000000183034 -386.747124501695 -0.000000011414 -386.747124508258 -0.000000006563 -386.747124509356 -0.000000001099 -386.747124509770 -0.000000000414 -386.747124509848 -0.000000000078 -386.747124509862 -0.000000000014 -386.747124509866 -0.000000000004 -386.747124510 18 1.0421 3.824992283219e+02 -1.765838594918e+03 5.622697654001e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221144807 LenY= 3221106341 Requested convergence on RMS density matrix=1.00D-08 within 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 -386.657997137206 -386.697824288202 -0.039827150997 -386.739261286275 -0.041436998073 -386.748927962671 -0.009666676396 -386.749757889387 -0.000829926716 -386.750170768186 -0.000412878798 -386.750227280851 -0.000056512666 -386.750239309102 -0.000012028251 -386.750241654628 -0.000002345526 -386.750258150335 -0.000016495707 -386.750258335495 -0.000000185160 -386.750258347606 -0.000000012111 -386.750258354666 -0.000000007060 -386.750258355850 -0.000000001185 -386.750258356261 -0.000000000411 -386.750258356337 -0.000000000076 -386.750258356355 -0.000000000018 -386.750258356356 -0.000000000001 -386.750258356363 -0.000000000006 -386.750258356 19 1.0420 3.825377363551e+02 -1.766708647820e+03 5.626723316438e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221144807 LenY= 3221106341 Requested convergence on RMS density matrix=1.00D-08 within 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 -386.651792996957 -386.694117533498 -0.042324536541 -386.740712292338 -0.046594758840 -386.751015698243 -0.010303405905 -386.752022127449 -0.001006429206 -386.752457924184 -0.000435796735 -386.752512840284 -0.000054916100 -386.752526556746 -0.000013716462 -386.752529355378 -0.000002798633 -386.752537728995 -0.000008373616 -386.752537925416 -0.000000196421 -386.752537939994 -0.000000014578 -386.752537948403 -0.000000008409 -386.752537950288 -0.000000001885 -386.752537950988 -0.000000000700 -386.752537951177 -0.000000000189 -386.752537951233 -0.000000000057 -386.752537951256 -0.000000000023 -386.752537951257 -0.000000000001 -386.752537951 19 1.0416 3.825701890230e+02 -1.767346299450e+03 5.629639848207e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221144807 LenY= 3221106341 Requested convergence on RMS density matrix=1.00D-08 within 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 -386.645386919004 -386.689755350273 -0.044368431269 -386.741412695000 -0.051657344727 -386.752464940050 -0.011052245050 -386.753697050657 -0.001232110607 -386.754160138736 -0.000463088078 -386.754214736585 -0.000054597849 -386.754229864965 -0.000015128380 -386.754233040375 -0.000003175410 -386.754231231574 0.000001808802 -386.754231445201 -0.000000213628 -386.754231462254 -0.000000017053 -386.754231472007 -0.000000009753 -386.754231474655 -0.000000002648 -386.754231475659 -0.000000001005 -386.754231475965 -0.000000000305 -386.754231476058 -0.000000000093 -386.754231476090 -0.000000000032 -386.754231476095 -0.000000000005 -386.754231476 19 1.0414 3.825880376065e+02 -1.767584503178e+03 5.630673840193e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221144807 LenY= 3221106341 Requested convergence on RMS density matrix=1.00D-08 within 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. 1.0414 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -386.641160710097 -386.686627061730 -0.045466351633 -386.741882008865 -0.055254947135 -386.753585682923 -0.011703674058 -386.755029743243 -0.001444060320 -386.755514139438 -0.000484396195 -386.755568521426 -0.000054381988 -386.755584487080 -0.000015965654 -386.755587891004 -0.000003403924 -386.755577962546 0.000009928459 -386.755578187125 -0.000000224579 -386.755578205170 -0.000000018045 -386.755578215568 -0.000000010399 -386.755578218523 -0.000000002955 -386.755578219668 -0.000000001145 -386.755578220038 -0.000000000370 -386.755578220149 -0.000000000111 -386.755578220181 -0.000000000032 -386.755578220184 -0.000000000002 -386.755578220 19 1.0414 3.825915341424e+02 -1.767462848016e+03 5.630023240205e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221144807 LenY= 3221106341 Requested convergence on RMS density matrix=1.00D-08 within 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. 1.0414 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -386.639059227348 -386.684930062194 -0.045870834846 -386.742404800614 -0.057474738420 -386.754541414626 -0.012136614012 -386.756157157956 -0.001615743330 -386.756653806648 -0.000496648692 -386.756707346751 -0.000053540102 -386.756723583503 -0.000016236752 -386.756727074524 -0.000003491021 -386.756713457229 0.000013617294 -386.756713681894 -0.000000224665 -386.756713699385 -0.000000017492 -386.756713709697 -0.000000010312 -386.756713712523 -0.000000002826 -386.756713713647 -0.000000001123 -386.756713714013 -0.000000000366 -386.756713714125 -0.000000000112 -386.756713714152 -0.000000000027 -386.756713714159 -0.000000000007 -386.756713714 19 1.0414 3.825849608237e+02 -1.767126822581e+03 5.628381582357e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221144807 LenY= 3221106341 Requested convergence on RMS density matrix=1.00D-08 within 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. 1.0414 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -386.638802513917 -386.684704958476 -0.045902444559 -386.742824624655 -0.058119666178 -386.755370227166 -0.012545602511 -386.757079863622 -0.001709636456 -386.757583447936 -0.000503584314 -386.757636483100 -0.000053035164 -386.757652901298 -0.000016418198 -386.757656437149 -0.000003535851 -386.757643219448 0.000013217702 -386.757643436062 -0.000000216614 -386.757643452438 -0.000000016376 -386.757643462266 -0.000000009828 -386.757643464789 -0.000000002523 -386.757643465853 -0.000000001064 -386.757643466199 -0.000000000347 -386.757643466299 -0.000000000100 -386.757643466332 -0.000000000033 -386.757643466339 -0.000000000006 -386.757643466 19 1.0417 3.825887092516e+02 -1.766943443202e+03 5.627447639143e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221144807 LenY= 3221106341 Requested convergence on RMS density matrix=1.00D-08 within 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 -386.636902074215 -386.682775454561 -0.045873380346 -386.742787507881 -0.060012053319 -386.755526261956 -0.012738754075 -386.757427396457 -0.001901134501 -386.757933490433 -0.000506093976 -386.757984252913 -0.000050762480 -386.758000073644 -0.000015820731 -386.758003515490 -0.000003441846 -386.757996911833 0.000006603657 -386.757997126312 -0.000000214479 -386.757997142524 -0.000000016211 -386.757997152678 -0.000000010155 -386.757997155080 -0.000000002401 -386.757997156090 -0.000000001010 -386.757997156406 -0.000000000316 -386.757997156503 -0.000000000097 -386.757997156531 -0.000000000028 -386.757997156529 0.000000000002 -386.757997157 19 1.0414 3.825518078504e+02 -1.766274952157e+03 5.624351239048e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221144807 LenY= 3221106341 Requested convergence on RMS density matrix=1.00D-08 within 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. 1.0414 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -386.637624425993 -386.683394320677 -0.045769894683 -386.743303696697 -0.059909376020 -386.756370213768 -0.013066517071 -386.758322073746 -0.001951859978 -386.758841177884 -0.000519104137 -386.758893011243 -0.000051833359 -386.758909647379 -0.000016636136 -386.758913267922 -0.000003620543 -386.758907877717 0.000005390205 -386.758908083646 -0.000000205929 -386.758908099407 -0.000000015760 -386.758908108835 -0.000000009429 -386.758908111018 -0.000000002183 -386.758908111980 -0.000000000961 -386.758908112276 -0.000000000297 -386.758908112370 -0.000000000094 -386.758908112394 -0.000000000023 -386.758908112398 -0.000000000005 -386.758908112 19 1.0424 3.825759881195e+02 -1.766307389885e+03 5.624361114839e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221144807 LenY= 3221106341 Requested convergence on RMS density matrix=1.00D-08 within 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. 1.0424 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -386.641017218657 -386.686339078710 -0.045321860053 -386.744749965711 -0.058410887002 -386.757187963755 -0.012437998044 -386.758974053468 -0.001786089713 -386.759461782384 -0.000487728916 -386.759509425758 -0.000047643375 -386.759524222114 -0.000014796356 -386.759527338333 -0.000003116219 -386.759530991238 -0.000003652905 -386.759531179965 -0.000000188727 -386.759531193492 -0.000000013527 -386.759531202117 -0.000000008625 -386.759531203760 -0.000000001644 -386.759531204455 -0.000000000694 -386.759531204657 -0.000000000203 -386.759531204718 -0.000000000061 -386.759531204740 -0.000000000021 -386.759531204745 -0.000000000005 -386.759531205 19 1.0416 3.825698038931e+02 -1.766018798959e+03 5.622995976323e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221144807 LenY= 3221106341 Requested convergence on RMS density matrix=1.00D-08 within 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 -386.635016457354 -386.680555054397 -0.045538597043 -386.743219691877 -0.062664637480 -386.756962501462 -0.013742809585 -386.759308140699 -0.002345639237 -386.759849374550 -0.000541233851 -386.759900424155 -0.000051049605 -386.759917410290 -0.000016986136 -386.759921169905 -0.000003759615 -386.759930705597 -0.000009535692 -386.759930895991 -0.000000190394 -386.759930912797 -0.000000016807 -386.759930922744 -0.000000009947 -386.759930924903 -0.000000002158 -386.759930925842 -0.000000000939 -386.759930926094 -0.000000000252 -386.759930926170 -0.000000000077 -386.759930926193 -0.000000000023 -386.759930926197 -0.000000000004 -386.759930926 19 1.0425 3.825508428567e+02 -1.765790469039e+03 5.621941853702e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221144807 LenY= 3221106341 Requested convergence on RMS density matrix=1.00D-08 within 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. 1.0425 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -386.634156204030 -386.679516214900 -0.045360010870 -386.743104922879 -0.063588707979 -386.757192573782 -0.014087650903 -386.759723139228 -0.002530565446 -386.760280011538 -0.000556872310 -386.760330342415 -0.000050330877 -386.760347076764 -0.000016734349 -386.760350818474 -0.000003741710 -386.760375049569 -0.000024231095 -386.760375237391 -0.000000187823 -386.760375255628 -0.000000018237 -386.760375266257 -0.000000010629 -386.760375268628 -0.000000002370 -386.760375269665 -0.000000001037 -386.760375269912 -0.000000000247 -386.760375269985 -0.000000000073 -386.760375270007 -0.000000000021 -386.760375270013 -0.000000000006 -386.760375270 19 1.0425 3.825579973324e+02 -1.765633420801e+03 5.621131034694e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221144807 LenY= 3221106341 Requested convergence on RMS density matrix=1.00D-08 within 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. 1.0425 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -386.638176274329 -386.683404347872 -0.045228073543 -386.744680613775 -0.061276265904 -386.757938858721 -0.013258244946 -386.760117448157 -0.002178589436 -386.760640629610 -0.000523181452 -386.760687853719 -0.000047224109 -386.760703212616 -0.000015358897 -386.760706459851 -0.000003247236 -386.760741588406 -0.000035128555 -386.760741770052 -0.000000181645 -386.760741785202 -0.000000015150 -386.760741794745 -0.000000009544 -386.760741796299 -0.000000001554 -386.760741796879 -0.000000000580 -386.760741796993 -0.000000000114 -386.760741797027 -0.000000000034 -386.760741797035 -0.000000000008 -386.760741797040 -0.000000000005 -386.760741797 19 1.0420 3.825680755481e+02 -1.765547402169e+03 5.620659012611e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221144807 LenY= 3221106341 Requested convergence on RMS density matrix=1.00D-08 within 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 -386.632240683382 -386.677110617808 -0.044869934426 -386.742582007456 -0.065471389648 -386.757576433537 -0.014994426081 -386.760562652089 -0.002986218551 -386.761149021080 -0.000586368991 -386.761199816461 -0.000050795381 -386.761217335615 -0.000017519154 -386.761221349255 -0.000004013640 -386.761270745222 -0.000049395967 -386.761270941395 -0.000000196172 -386.761270961770 -0.000000020376 -386.761270973501 -0.000000011731 -386.761270975924 -0.000000002423 -386.761270976919 -0.000000000995 -386.761270977122 -0.000000000203 -386.761270977185 -0.000000000063 -386.761270977203 -0.000000000017 -386.761270977207 -0.000000000005 -386.761270977 19 1.0426 3.825378308003e+02 -1.765367946559e+03 5.619920318844e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221144807 LenY= 3221106341 Requested convergence on RMS density matrix=1.00D-08 within 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. 1.0426 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -386.630590538746 -386.675078017345 -0.044487478599 -386.741847256928 -0.066769239583 -386.757616189141 -0.015768932213 -386.760998589476 -0.003382400335 -386.761620714660 -0.000622125184 -386.761672725012 -0.000052010353 -386.761691139690 -0.000018414678 -386.761695450345 -0.000004310654 -386.761763701107 -0.000068250762 -386.761763909332 -0.000000208225 -386.761763932109 -0.000000022777 -386.761763945149 -0.000000013040 -386.761763947510 -0.000000002362 -386.761763948403 -0.000000000893 -386.761763948552 -0.000000000149 -386.761763948595 -0.000000000043 -386.761763948610 -0.000000000015 -386.761763948615 -0.000000000005 -386.761763949 19 1.0429 3.825552257029e+02 -1.765331988539e+03 5.619647230470e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221144807 LenY= 3221106341 Requested convergence on RMS density matrix=1.00D-08 within 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. 1.0429 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 90.652 0.379 103.659 -0.100 1.575 74.965 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 C C C H H H H H H C C C C H H H H C H H O 13 13 13 1 1 1 1 1 1 13 13 13 13 1 1 1 1 13 1 1 17 0.08857 -0.03960 0.20477 0.00265 0.00681 0.00526 0.00299 -0.01364 -0.01368 0.08666 -0.10942 -0.12849 0.02547 0.00858 0.01006 -0.01388 -0.00841 0.02928 -0.01293 -0.00424 -0.00870 49.78428 -22.25702 115.10203 5.93323 15.20888 11.75506 6.69305 -30.47782 -30.57235 48.70987 -61.50504 -72.22245 14.31589 19.17498 22.48589 -31.03021 -18.80207 16.45791 -28.90144 -9.48434 2.63575 17.76427 -7.94186 41.07127 2.11712 5.42691 4.19450 2.38824 -10.87524 -10.90898 17.38089 -21.94653 -25.77077 5.10826 6.84211 8.02352 -11.07235 -6.70905 5.87259 -10.31275 -3.38425 0.94050 16.60625 -7.42414 38.39390 1.97911 5.07314 3.92107 2.23256 -10.16631 -10.19784 16.24786 -20.51587 -24.09082 4.77527 6.39609 7.50049 -10.35056 -6.27169 5.48977 -9.64048 -3.16364 0.87919 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 0.028090 0.008067 -0.295156 -0.000986 0.004202 0.001250 -0.002346 -0.044617 -0.019385 -0.084803 0.306777 0.381847 0.002628 0.013683 0.041508 -0.004229 -0.002075 0.001244 -0.005408 -0.010354 0.003635 0.002509 0.007134 0.828048 0.003081 -0.000021 -0.000424 0.000602 -0.004530 -0.006845 -0.138598 0.307550 0.370871 0.002779 -0.012892 -0.042053 0.001374 -0.001493 -0.003302 0.004415 0.005005 -0.030587 -0.030598 -0.015201 -0.532892 -0.002095 -0.004180 -0.000826 0.001744 0.049147 0.026230 0.223401 -0.614327 -0.752718 -0.005407 -0.000791 0.000544 0.002855 0.003568 0.002058 0.000993 0.005349 0.026952 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 -0.054894 -0.002158 -0.592782 -0.008092 0.011005 0.010169 -0.006625 -0.011868 -0.007559 0.008592 0.018887 -0.011648 0.001573 0.044322 -0.034298 -0.005078 -0.005317 -0.003177 -0.001220 0.004442 -0.032200 0.005084 0.002664 0.038434 -0.007551 -0.009389 0.011436 0.009508 0.049354 -0.064249 -0.000917 -0.114380 0.089270 -0.001776 0.002552 0.001784 -0.003880 0.003972 -0.002698 -0.007208 0.002028 0.010252 -0.006142 0.001010 -0.091380 0.008007 -0.003533 0.005446 -0.008663 0.030270 -0.030678 -0.017891 0.072158 0.042822 0.002600 -0.005373 -0.001079 -0.003851 0.003582 -0.006835 0.001700 -0.000192 0.002364 0.6051 0.78 0.1597 -0.1582 -0.0789 0.9843 0.7803 -0.6208 0.0756 -0.0413 -0.0309 0.0723 -5.546 -4.15 9.696 -1.979 -1.481 3.46 -1.85 -1.384 3.234 1 C 13 -0.1168 -0.0552 0.9916 0.5924 0.7975 0.1142 0.7971 -0.6008 0.0604 -0.0156 0.0057 0.0099 -2.089 0.762 1.328 -0.746 0.272 0.474 -0.697 0.254 0.443 2 C 13 0.9146 0.3981 0.0708 -0.0892 0.0279 0.9956 -0.3944 0.9169 -0.061 -0.5502 -0.5389 1.0891 -73.829 -72.314 146.143 -26.344 -25.804 52.148 -24.627 -24.122 48.748 3 C 13 0.6232 -0.0958 0.7762 0.562 0.745 -0.3593 -0.5438 0.6601 0.5182 -0.0091 -0.0069 0.016 -4.88 -3.673 8.553 -1.741 -1.311 3.052 -1.628 -1.225 2.853 4 H 1 0.6596 -0.4331 0.6143 -0.1575 0.7195 0.6764 0.735 0.5429 -0.4064 -0.0118 -0.0058 0.0175 -6.28 -3.069 9.349 -2.241 -1.095 3.336 -2.095 -1.024 3.118 5 H 1 0.7424 -0.3771 -0.5538 -0.0813 0.7698 -0.6331 0.6651 0.515 0.5408 -0.0124 -0.006 0.0184 -6.641 -3.19 9.83 -2.37 -1.138 3.508 -2.215 -1.064 3.279 6 H 1 0.7534 -0.0637 -0.6545 0.4072 0.8267 0.3883 0.5163 -0.559 0.6488 -0.01 -0.0067 0.0168 -5.359 -3.591 8.95 -1.912 -1.281 3.194 -1.788 -1.198 2.985 7 H 1 0.8456 0.3288 -0.4205 -0.4146 0.9008 -0.1295 0.3362 0.2838 0.898 -0.0738 -0.0034 0.0772 -39.362 -1.824 41.185 -14.045 -0.651 14.696 -13.13 -0.608 13.738 8 H 1 0.7355 0.3496 0.5804 -0.4303 0.9027 0.0016 -0.5233 -0.2509 0.8144 -0.0737 -0.0033 0.077 -39.309 -1.758 41.067 -14.027 -0.627 14.654 -13.112 -0.586 13.699 9 H 1 -0.1508 0.9874 0.0481 0.9886 0.1504 0.0117 -0.0043 -0.0493 0.9988 -0.1408 -0.0835 0.2243 -18.892 -11.206 30.097 -6.741 -3.999 10.74 -6.302 -3.738 10.039 10 C 13 0.1219 -0.0783 0.9895 -0.5584 0.8187 0.1335 0.8205 0.5688 -0.0561 -0.6341 0.3064 0.3277 -85.093 41.121 43.972 -30.363 14.673 15.69 -28.384 13.716 14.667 11 C 13 -0.0782 -0.0385 0.9962 0.3824 0.9217 0.0656 0.9207 -0.386 0.0573 -0.7614 0.3691 0.3923 -102.17 49.528 52.642 -36.457 17.673 18.784 -34.08 16.521 17.559 12 C 13 0.2272 -0.2935 0.9286 0.753 -0.5517 -0.3586 0.6175 0.7807 0.0957 -0.0067 0.0023 0.0043 -0.894 0.312 0.583 -0.319 0.111 0.208 -0.298 0.104 0.194 13 C 13 -0.591 0.7967 0.1263 0.0952 -0.0866 0.9917 0.8011 0.5981 -0.0246 -0.0466 -1.0E-4 0.0467 -24.873 -0.041 24.914 -8.875 -0.015 8.89 -8.297 -0.014 8.31 14 H 1 0.3368 0.9415 0.0076 -0.0386 0.0058 0.9992 0.9408 -0.3368 0.0383 -0.0543 5.0E-4 0.0539 -28.988 0.25 28.738 -10.344 0.089 10.254 -9.669 0.084 9.586 15 H 1 0.7702 0.4993 0.3969 0.636 -0.5548 -0.5363 0.0476 -0.6655 0.7449 -0.0095 0.0035 0.006 -5.079 1.853 3.226 -1.812 0.661 1.151 -1.694 0.618 1.076 16 H 1 0.6734 0.6323 -0.3831 -0.6693 0.7415 0.0473 0.314 0.2245 0.9225 -0.0093 0.0035 0.0058 -4.976 1.886 3.09 -1.776 0.673 1.103 -1.66 0.629 1.031 17 H 1 0.3586 0.7657 0.5339 0.9281 -0.3539 -0.1158 -0.1003 -0.5371 0.8376 -0.0096 0.0028 0.0068 -1.282 0.375 0.908 -0.458 0.134 0.324 -0.428 0.125 0.303 18 C 13 0.8389 0.0068 0.5443 0.3199 0.8029 -0.503 -0.4404 0.5961 0.6714 -0.0101 0.0029 0.0072 -5.386 1.528 3.858 -1.922 0.545 1.377 -1.797 0.51 1.287 19 H 1 0.9598 -0.2553 -0.1165 -0.0013 -0.4192 0.9079 0.2806 0.8713 0.4027 -0.0118 0.0054 0.0063 -6.286 2.9 3.387 -2.243 1.035 1.208 -2.097 0.967 1.13 20 H 1 PT24928.500S Fri Jun 27 18:36:16 2025 -10.30303 -10.30242 -10.29643 -10.29228 -1.13198 -0.91935 -0.86778 -0.84924 -0.78149 -0.71917 -0.71262 -0.66951 -0.59132 -0.58498 -0.56821 -0.56349 -0.54358 -0.50516 -0.50199 -0.49482 -0.48376 -0.46338 -0.44726 -0.43096 -0.42582 -0.39623 -0.34352 -0.32982 -0.28781 0.00156 0.12790 0.14365 0.15462 0.16595 0.17698 0.18148 0.19525 0.19914 0.21503 0.22351 0.22874 0.24484 0.24781 0.25975 0.29246 0.30950 0.32196 0.33402 0.36214 0.39146 0.42943 0.46537 0.49412 0.50031 0.51628 0.53587 0.55202 0.56584 0.57477 0.57759 0.58533 0.60351 0.61979 0.63331 0.65274 0.67559 0.68568 0.69843 0.70915 0.71989 0.72299 0.72822 0.73931 0.74243 0.75620 0.75855 0.76442 0.77110 0.77348 0.77996 0.78434 0.78744 0.80303 0.80846 0.85281 0.86331 0.89285 0.92627 0.93528 0.97363 1.01902 1.08006 1.10752 1.12961 1.15196 1.22490 1.27627 1.28057 1.31102 1.33003 1.35026 1.38038 1.39841 1.43437 1.45815 1.54576 1.58859 1.61729 1.62997 1.66871 1.69684 1.70649 1.72155 1.74381 1.76475 1.77678 1.80093 1.80544 1.81731 1.82911 1.85184 1.87107 1.89760 1.90234 1.90732 1.91318 1.92274 1.93046 1.93982 1.94307 1.96612 1.97862 2.00141 2.01838 2.03214 2.04340 2.08244 2.10587 2.12268 2.16413 2.18511 2.21076 2.22064 2.24978 2.25307 2.30641 2.32716 2.34477 2.38674 2.40044 2.43080 2.47662 2.48907 2.51020 2.52719 2.55104 2.57947 2.62511 2.64890 2.67591 2.74514 2.74864 2.79805 2.83043 2.87264 2.89593 2.90288 2.92853 2.94937 3.01914 3.03823 3.05106 3.06372 3.06677 3.16936 3.18331 3.19725 3.22224 3.33885 3.50503 3.61207 -19.25277 -10.34651 -10.34431 -10.30491 -10.30333 -10.30326 -10.30181 -10.30051 -10.29273 -1.13294 -0.92248 -0.86338 -0.85817 -0.77171 -0.73240 -0.70577 -0.65787 -0.59911 -0.58551 -0.57127 -0.56004 -0.54897 -0.50801 -0.50122 -0.49116 -0.48423 -0.46119 -0.44286 -0.42972 -0.42552 -0.40387 -0.36219 -0.33670 -0.26082 0.02363 0.10674 0.14378 0.15667 0.16425 0.17758 0.18245 0.19537 0.20279 0.21439 0.22204 0.22742 0.24169 0.24514 0.26123 0.29276 0.30921 0.32048 0.33915 0.35966 0.39324 0.42319 0.46329 0.49065 0.50033 0.51681 0.53812 0.54405 0.55826 0.57273 0.58283 0.59262 0.61020 0.61882 0.64213 0.65786 0.66502 0.68949 0.69174 0.70551 0.72072 0.72482 0.72929 0.73766 0.74031 0.75654 0.76018 0.76941 0.77122 0.77290 0.78126 0.78580 0.78695 0.80624 0.80982 0.85191 0.86017 0.88954 0.92493 0.93614 0.97469 1.01822 1.07808 1.10587 1.12619 1.15095 1.22453 1.27704 1.29765 1.31494 1.32969 1.35256 1.36925 1.40665 1.43438 1.45668 1.54499 1.58278 1.61153 1.62733 1.66478 1.69467 1.70890 1.72443 1.74490 1.76700 1.77883 1.79342 1.80702 1.81822 1.82540 1.84578 1.86677 1.89738 1.90247 1.90669 1.91473 1.93025 1.93792 1.94111 1.95594 1.96550 1.97653 1.99793 2.01278 2.02761 2.03834 2.07988 2.10074 2.11601 2.16531 2.19591 2.21898 2.22399 2.25475 2.26057 2.31082 2.33659 2.35571 2.38133 2.39205 2.42623 2.47332 2.48621 2.50656 2.52315 2.54972 2.57838 2.61669 2.65056 2.67388 2.74232 2.74852 2.80138 2.82833 2.87352 2.89419 2.90290 2.93130 2.95066 3.02222 3.03790 3.04830 3.06847 3.07207 3.16903 3.18864 3.19608 3.22121 3.33616 3.50233 3.61164 -3.62369808e-01 -8.63406424e-02 3.46897310e-01 0.00000000e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -386.673735 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 -0.08803 -0.08754 -0.08701 -0.08664 -0.08620 -0.08580 -0.08517 -0.08426 -0.08391 -0.08298 -0.08184 -0.08050 -0.07880 -0.07652 -0.07339 -0.06918 -0.06376 -0.05714 -0.04941 -0.04081 -0.03165 -0.02241 -0.01373 -0.00649 -0.00167 0.00000 -0.00157 -0.00570 -0.01096 -0.01636 -0.02165 -0.02649 -0.03055 -0.03364 -0.03562 -0.03727 -0.03874 -0.04004 -0.04122 -0.04220 -0.04327 -0.04420 -0.04505 -0.04585 -0.04659 -0.04725 -0.04785 -0.04835 -0.04889 -0.04931 -0.04970 -6.12671 -5.89562 -5.66878 -5.43783 -5.20488 -4.96266 -4.72128 -4.48574 -4.23914 -3.99029 -3.74115 -3.49220 -3.24359 -2.99493 -2.74595 -2.49660 -2.24705 -1.99742 -1.74775 -1.49807 -1.24839 -0.99871 -0.74903 -0.49938 -0.24975 0.00000 0.24975 0.49938 0.74901 0.99859 1.24823 1.49784 1.74747 1.99662 2.23981 2.48705 2.73491 2.98422 3.23278 3.48040 3.72290 3.97045 4.21846 4.46560 4.71278 4.96082 5.20808 5.45412 5.69455 5.94192 6.18435 -0.9211 -0.2195 0.8817 1.2938 -59.8821 -51.1764 -56.1970 0.0369 2.2737 0.1298 -4.1303 4.5755 -0.4452 0.0369 2.2737 0.1298 13.3328 1.3311 -3.5193 17.2853 -9.2499 6.8049 2.6547 0.7952 -2.1828 -0.4595 -1817.8352 -348.3185 -102.0205 24.0328 3.1661 13.1045 3.6048 -4.8174 2.9118 -342.5857 -290.6995 -77.6073 4.7045 -6.7530 6.7647