Gaussian 16 27-Jun-2025 Gaussian 16 7-Dec-2021 ES64L-G16RevC.02 20 20 (5D, 7F) def2SVP 100.0743 0 1 AuxInfo=1/0/N:1;4;9;10;11;12;15;20;2;3;5;6;7;8;13;14;16;17;18;19/rA:20nC0H0H0C0H0H0H0H0C0C0C0C0H0H0C0H0H0H0H0O0/rB:;;;;;;;;;;;;;;;;;;;/rC:2.0956,.0028,.0549;2.0931,-.8633,.7184;2.0942,1.0064,.4879;4.0035,.0098,.0212;4.3076,.847,-.6187;4.3352,.1429,1.0582;4.3178,-.9573,-.3901;2.081,-.1408,-1.0287;.2091,.0454,.0129;-.4683,1.2412,.0315;-.4499,-1.1555,-.1662;-1.9406,1.169,-.2729;.014,2.1903,.2838;.0336,-2.1067,-.3988;-2.5019,-.1135,.3415;-2.1238,1.1647,-1.364;-2.4883,2.0312,.1373;-2.4539,-.0409,1.4436;-3.5479,-.2842,.052;-1.7934,-1.2731,-.0648; /u/local/apps/gaussian/G16_C02/g16_avx2/g16 /u/local/apps/gaussian/G16_C02/g16_avx2/l1.exe "/work/9649570.1.houk_pod_smp.q/Gau-4164.inp" -scrdir="/work/9649570.1.houk_pod_smp.q/" nproc=12 mem=24GB #p uwb97xd guess=(mix,always) def2svp irc=(LQA,calcfc,maxpoints=25) 1/10=4,18=10,26=3,38=1,42=25,44=3,45=2,172=1/1,23 2/12=2,17=6,18=5,29=1,40=1/2 3/5=43,7=101,11=2,25=1,30=1,71=2,74=-58,116=2,140=1/1,2,3 4/13=-1/1 5/5=2,38=5/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1,13=1/2 6/7=2,8=2,9=2,10=2,28=1/1 7/10=1,25=1/1,2,3,16 1/10=4,18=10,26=3,42=25,44=3,45=2/23(2) 2/29=1/2 99/5=20/99 2/29=1/2 3/5=43,7=101,11=2,25=1,30=1,71=2,74=-58,116=2,140=1/1,2,3 4/13=-1/1 5/5=2,38=5/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1,13=1/2 7/10=1,25=1/1,2,3,16 1/18=10,26=3,42=25,44=3,45=2/23(-8) 2/29=1/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/5=20,9=1/99 A-TS-cyclohexadiene-O-1-fo_tight_redo_irc 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 12 1 1 12 1 1 1 1 12 12 12 12 1 1 12 1 1 1 1 16 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 0 1 1 0 1 1 1 1 0 0 0 0 1 1 0 1 1 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 (Enter /u/local/apps/gaussian/G16_C02/g16_avx2/l101.exe) Maximum points per path 25 Step size 0.100 bohr Integration scheme LQA Initial Hessian CalcFC Hessian evaluation All updating Hessian updating method Bofill 0.10000e-02 0.10000e-05 F 20 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. -10.29742 -10.29649 -10.28512 -1.15234 -0.89321 -0.86004 -0.81660 -0.74506 -0.71178 -0.70670 -0.60850 -0.58646 -0.55798 -0.53205 -0.52502 -0.51700 -0.49359 -0.47595 -0.47309 -0.46483 -0.45771 -0.42454 -0.41038 -0.39238 -0.32352 -0.23982 0.02069 0.13288 0.14319 0.16439 0.18272 0.18715 0.19456 0.20879 0.20976 0.21685 0.22228 0.22604 0.23049 0.23835 0.24610 0.26784 0.30077 0.34449 0.35425 0.42347 0.44148 0.48529 0.50984 0.51727 0.52823 0.54663 0.55260 0.56021 0.58100 0.59647 0.61078 0.61288 0.66249 0.67005 0.68394 0.69149 0.70825 0.72993 0.73430 0.74155 0.74610 0.75262 0.75857 0.76160 0.76859 0.77629 0.78120 0.78581 0.79972 0.80627 0.81468 0.85541 0.88567 0.90807 0.91887 0.98315 1.03036 1.05937 1.10865 1.14591 1.16774 1.23290 1.26464 1.29560 1.30166 1.33337 1.35611 1.39379 1.41819 1.48019 1.52236 1.54762 1.57159 1.57262 1.60095 1.60318 1.65620 1.67929 1.76014 1.76933 1.79436 1.80449 1.81592 1.83054 1.83433 1.84885 1.85101 1.86417 1.88756 1.89940 1.91963 1.93598 1.94759 1.98372 1.98706 2.01898 2.03423 2.04713 2.06921 2.07596 2.10845 2.11576 2.14653 2.19863 2.27502 2.28454 2.28765 2.30480 2.31249 2.32746 2.35429 2.36706 2.40077 2.43683 2.44469 2.50926 2.53463 2.54822 2.55429 2.61060 2.62979 2.72950 2.75772 2.82697 2.85454 2.89131 2.92520 2.96715 2.97022 2.97721 3.00481 3.01435 3.03205 3.03637 3.07826 3.09356 3.14652 3.17026 3.29087 3.56825 3.63724 -19.28357 -10.34896 -10.34259 -10.31997 -10.30112 -10.29231 -10.28888 -10.28512 -1.15895 -0.89549 -0.86071 -0.80761 -0.73480 -0.72496 -0.70205 -0.61407 -0.58861 -0.56139 -0.52630 -0.52236 -0.51362 -0.49912 -0.48296 -0.46976 -0.45786 -0.45051 -0.43062 -0.40672 -0.37649 -0.33894 -0.23401 0.01446 0.13537 0.13889 0.15753 0.17906 0.18707 0.19309 0.20773 0.21083 0.21762 0.22465 0.22874 0.23195 0.23587 0.26399 0.26688 0.29996 0.34231 0.35324 0.42241 0.44196 0.48754 0.50959 0.51616 0.53226 0.54343 0.55241 0.57518 0.58075 0.59438 0.60709 0.61516 0.64893 0.66882 0.67740 0.69605 0.70472 0.72436 0.73407 0.73630 0.74848 0.75388 0.76103 0.76674 0.76943 0.78186 0.78408 0.78869 0.80164 0.80800 0.81728 0.85391 0.88736 0.91770 0.92553 0.98577 1.02853 1.05872 1.10484 1.14130 1.17200 1.23611 1.26438 1.30085 1.31286 1.33102 1.35242 1.39609 1.41549 1.47756 1.52482 1.54749 1.57183 1.57606 1.60111 1.60257 1.66204 1.67988 1.76162 1.76687 1.79679 1.80579 1.81211 1.83031 1.83561 1.84873 1.85194 1.86599 1.88872 1.90562 1.91417 1.93181 1.94905 1.98458 1.98538 2.01266 2.02904 2.04663 2.08541 2.09275 2.10282 2.11509 2.13756 2.19503 2.27240 2.28112 2.28436 2.30282 2.31452 2.33003 2.35101 2.37292 2.40429 2.43571 2.44431 2.51181 2.53534 2.56075 2.56593 2.60933 2.62506 2.72781 2.75902 2.83812 2.85251 2.88915 2.92185 2.96846 2.97479 2.97635 3.00904 3.01743 3.03887 3.04220 3.07695 3.09219 3.14370 3.16369 3.28630 3.56693 3.63450 0.0230 0.8560 0.1652 0.8722 -48.2949 -49.9975 -50.9169 -3.4850 -0.7004 0.4764 1.4415 -0.2611 -1.1804 -3.4850 -0.7004 0.4764 -32.5194 -2.8862 -0.3242 3.6781 5.1266 1.8696 -2.0035 -2.1285 0.2875 0.5830 -1599.5110 -302.7673 -90.7593 -2.3097 -2.7615 -3.3339 5.7966 0.8569 -0.8948 -314.5498 -266.9998 -69.6507 0.0793 -1.9687 2.5533 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 100.0743 AuxInfo=1/0/N:1;4;9;10;11;12;15;20;2;3;5;6;7;8;13;14;16;17;18;19/rA:20nC0H0H0C0H0H0H0H0C0C0C0C0H0H0C0H0H0H0H0O0/rB:;;;;;;;;;;;;;;;;;;;/rC:2.7377,.0164,.0807;2.3624,-.802,.7122;2.3483,.9538,.5011;4.2478,.0309,.0114;4.615,.8526,-.623;4.6955,.1607,1.0094;4.6434,-.9085,-.4056;2.2904,-.1037,-.9197;.0515,.0833,.0195;-.5201,1.2711,.1323;-.508,-1.084,-.3031;-1.945,1.1833,-.382;-.1922,2.0732,.7971;-.089,-1.9061,-.8746;-2.5229,-.071,.3177;-1.995,1.0738,-1.4769;-2.5601,2.0512,-.1013;-2.553,.1124,1.4056;-3.5444,-.2869,-.0259;-1.7877,-1.2788,.0927; 0.000000 1.099674 0.000000 1.098706 1.768426 0.000000 1.511821 2.177058 2.167895 0.000000 2.172289 3.097510 2.532165 1.101162 0.000000 2.171746 2.541385 2.529125 1.101449 1.774767 0.000000 2.173366 2.542383 3.091524 1.101243 1.774673 1.774297 0.000000 1.102339 1.776437 1.772084 2.171785 2.531064 3.094473 2.539411 0.000000 2.687718 2.569741 2.503036 4.196691 4.672318 4.748971 4.716978 2.435123 0.000000 3.491402 3.597525 2.909349 4.928053 5.207186 5.404089 5.630382 3.300826 1.323005 0.000000 3.448518 3.057630 3.599692 4.894851 5.486148 5.508911 5.155361 3.028563 1.334032 2.395076 0.000000 4.848013 4.867423 4.389222 6.311434 6.572780 6.861332 6.912522 4.459146 2.314561 1.517479 2.685506 0.000000 3.650747 3.847007 2.791937 4.949982 5.159063 5.252822 5.806867 3.721459 2.150279 1.092099 3.358271 2.292267 0.000000 3.549425 3.121862 4.001507 4.831667 5.459079 5.541895 4.859080 2.985374 2.185586 3.360718 1.085335 3.637540 4.317384 0.000000 5.266636 4.955385 4.981223 6.778428 7.258635 7.255170 7.251221 4.969912 2.596179 2.418036 2.339138 1.548103 3.203023 3.273077 0.000000 5.093375 5.224660 4.774052 6.502010 6.668649 7.195712 7.010394 4.479032 2.721847 2.191802 2.871440 1.101446 3.069166 3.588239 2.193025 0.000000 5.678054 5.747456 5.065570 7.102305 7.293239 7.579672 7.793770 5.370354 3.272292 2.196585 3.752584 1.100227 2.532696 4.729161 2.163505 1.779556 0.000000 5.454922 5.047579 5.054616 6.942774 7.486251 7.259510 7.490722 5.377024 2.950505 2.663958 2.921171 2.170684 3.128637 3.917254 1.103666 3.089326 2.455587 0.000000 6.290306 5.974959 6.044946 7.798819 8.260227 8.316755 8.220135 5.905718 3.615187 3.405750 3.151549 2.201429 4.181454 3.909217 1.099162 2.521348 2.538004 1.786459 0.000000 4.707050 4.223017 4.717798 6.176503 6.785984 6.704030 6.460954 4.363104 2.289782 2.847886 1.353610 2.512361 3.778540 2.052968 1.431787 2.835707 3.423968 2.060281 2.020921 0.000000 4.7449587 0.8272959 0.7316077 Grimme-D2 -0.0101783760 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= 180 180 180 180 180 MxSgAt= 20 MxSgA2= 20. 0 forward 100.0743 0 1 AuxInfo=1/0/N:1;4;9;10;11;12;15;20;2;3;5;6;7;8;13;14;16;17;18;19/rA:20nC0H0H0C0H0H0H0H0C0C0C0C0H0H0C0H0H0H0H0O0/rB:;;;;;;;;;;;;;;;;;;;/rC:2.0956,.0028,.0549;2.0931,-.8633,.7184;2.0942,1.0064,.4879;4.0035,.0098,.0212;4.3076,.847,-.6187;4.3352,.1429,1.0582;4.3178,-.9573,-.3901;2.081,-.1408,-1.0287;.2091,.0454,.0129;-.4683,1.2412,.0315;-.4499,-1.1555,-.1662;-1.9406,1.169,-.2729;.014,2.1903,.2838;.0336,-2.1067,-.3988;-2.5019,-.1135,.3415;-2.1238,1.1647,-1.364;-2.4883,2.0312,.1373;-2.4539,-.0409,1.4436;-3.5479,-.2842,.052;-1.7934,-1.2731,-.0648; 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 100.0743 AuxInfo=1/0/N:1;4;9;10;11;12;15;20;2;3;5;6;7;8;13;14;16;17;18;19/rA:20nC0H0H0C0H0H0H0H0C0C0C0C0H0H0C0H0H0H0H0O0/rB:;;;;;;;;;;;;;;;;;;;/rC:2.0956,.0028,.0549;2.0931,-.8633,.7184;2.0942,1.0064,.4879;4.0035,.0098,.0212;4.3076,.847,-.6187;4.3352,.143,1.0582;4.3178,-.9573,-.39;2.081,-.1408,-1.0287;.2091,.0454,.0129;-.4683,1.2413,.0315;-.4499,-1.1555,-.1662;-1.9406,1.169,-.2729;.014,2.1903,.2838;.0336,-2.1067,-.3988;-2.5019,-.1135,.3415;-2.1238,1.1647,-1.364;-2.4883,2.0312,.1373;-2.4539,-.0409,1.4436;-3.5479,-.2842,.0519;-1.7934,-1.2731,-.0648; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 20 20 20 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0102076311 1 forward 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 100.0743 AuxInfo=1/0/N:1;4;9;10;11;12;15;20;2;3;5;6;7;8;13;14;16;17;18;19/rA:20nC0H0H0C0H0H0H0H0C0C0C0C0H0H0C0H0H0H0H0O0/rB:;;;;;;;;;;;;;;;;;;;/rC:2.1396,.0295,.0582;2.188,-.8373,.7211;2.1911,1.0335,.4899;4.0939,.0362,.0244;4.3835,.876,-.6173;4.4111,.1697,1.0649;4.3937,-.9339,-.3879;2.1807,-.1136,-1.0259;.2969,.0716,.0161;-.3912,1.2667,.0351;-.3726,-1.1287,-.1621;-1.8636,1.1951,-.2685;.0916,2.2175,.2792;.11,-2.0816,-.3899;-2.4254,-.0871,.3449;-2.046,1.191,-1.3599;-2.4117,2.0574,.1411;-2.3773,-.0149,1.4471;-3.4714,-.2579,.0554;-1.7163,-1.2461,-.0624; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 20 20 20 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0102325173 2 forward 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 100.0743 AuxInfo=1/0/N:1;4;9;10;11;12;15;20;2;3;5;6;7;8;13;14;16;17;18;19/rA:20nC0H0H0C0H0H0H0H0C0C0C0C0H0H0C0H0H0H0H0O0/rB:;;;;;;;;;;;;;;;;;;;/rC:2.107,.0299,.0581;2.2057,-.8358,.7191;2.2108,1.0318,.4876;4.1083,.0362,.0243;4.3827,.8785,-.6191;4.4102,.1701,1.0682;4.3928,-.9369,-.389;2.2031,-.1123,-1.0236;.3078,.0714,.0158;-.3905,1.2658,.0353;-.372,-1.1284,-.1614;-1.8632,1.1948,-.2675;.0925,2.2182,.2716;.1098,-2.0827,-.3846;-2.4254,-.0871,.345;-2.0448,1.1909,-1.3593;-2.4116,2.0572,.1415;-2.3772,-.0153,1.4472;-3.4714,-.258,.0555;-1.7157,-1.2456,-.0633; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 20 20 20 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0102523398 3 forward 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 100.0743 AuxInfo=1/0/N:1;4;9;10;11;12;15;20;2;3;5;6;7;8;13;14;16;17;18;19/rA:20nC0H0H0C0H0H0H0H0C0C0C0C0H0H0C0H0H0H0H0O0/rB:;;;;;;;;;;;;;;;;;;;/rC:2.0744,.0303,.0579;2.221,-.8318,.7154;2.228,1.027,.4841;4.1233,.0362,.0241;4.382,.881,-.621;4.4094,.1704,1.0714;4.392,-.9399,-.3902;2.223,-.1106,-1.0179;.3179,.0712,.0156;-.3896,1.2647,.0355;-.3711,-1.1279,-.1607;-1.8627,1.1944,-.2666;.0933,2.2188,.2643;.1096,-2.0839,-.3795;-2.4254,-.0871,.3451;-2.0437,1.1907,-1.3585;-2.4112,2.057,.142;-2.3772,-.0158,1.4473;-3.4714,-.2581,.0555;-1.7151,-1.245,-.0642; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 20 20 20 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0102694124 4 forward 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 100.0743 AuxInfo=1/0/N:1;4;9;10;11;12;15;20;2;3;5;6;7;8;13;14;16;17;18;19/rA:20nC0H0H0C0H0H0H0H0C0C0C0C0H0H0C0H0H0H0H0O0/rB:;;;;;;;;;;;;;;;;;;;/rC:2.0415,.0307,.0577;2.233,-.8264,.7106;2.2418,1.0207,.4801;4.1391,.0363,.0239;4.3817,.8835,-.6228;4.409,.1708,1.0747;4.3917,-.9429,-.3913;2.2395,-.1086,-1.0104;.3274,.0709,.0153;-.3885,1.2635,.0357;-.37,-1.1275,-.1598;-1.8621,1.194,-.2656;.0943,2.2193,.2571;.1094,-2.085,-.3744;-2.4254,-.087,.3451;-2.0425,1.1906,-1.3577;-2.4105,2.0569,.1426;-2.3772,-.0164,1.4474;-3.4713,-.2582,.0555;-1.7143,-1.2442,-.0652; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 20 20 20 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0102853499 5 forward 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 100.0743 AuxInfo=1/0/N:1;4;9;10;11;12;15;20;2;3;5;6;7;8;13;14;16;17;18;19/rA:20nC0H0H0C0H0H0H0H0C0C0C0C0H0H0C0H0H0H0H0O0/rB:;;;;;;;;;;;;;;;;;;;/rC:2.0086,.0312,.0574;2.2408,-.8202,.7054;2.2514,1.0134,.4759;4.1558,.0363,.0238;4.382,.8859,-.6246;4.409,.1711,1.0779;4.3918,-.9459,-.3924;2.2517,-.1066,-1.0018;.336,.0707,.0149;-.3871,1.2622,.0358;-.3688,-1.1269,-.1589;-1.8613,1.1935,-.2645;.0953,2.2198,.2498;.1094,-2.0861,-.3692;-2.4254,-.087,.3453;-2.0414,1.1905,-1.3568;-2.4093,2.0568,.1433;-2.3773,-.0172,1.4476;-3.4712,-.2583,.0554;-1.7133,-1.2433,-.0661; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 20 20 20 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0103015435 6 forward 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 100.0743 AuxInfo=1/0/N:1;4;9;10;11;12;15;20;2;3;5;6;7;8;13;14;16;17;18;19/rA:20nC0H0H0C0H0H0H0H0C0C0C0C0H0H0C0H0H0H0H0O0/rB:;;;;;;;;;;;;;;;;;;;/rC:1.9758,.0317,.0571;2.2438,-.8136,.6999;2.2561,1.0056,.4717;4.1737,.0363,.0236;4.3828,.8884,-.6264;4.4094,.1714,1.0812;4.3924,-.9489,-.3936;2.2592,-.1046,-.9927;.3433,.0705,.0144;-.3854,1.2607,.0359;-.3672,-1.1264,-.1579;-1.8603,1.1929,-.2634;.0968,2.22,.2422;.1096,-2.0871,-.3637;-2.4253,-.087,.3454;-2.0402,1.1903,-1.3558;-2.4076,2.0567,.1443;-2.3774,-.0181,1.4478;-3.471,-.2585,.0552;-1.712,-1.2423,-.0672; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 20 20 20 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0103189785 7 forward 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 100.0743 AuxInfo=1/0/N:1;4;9;10;11;12;15;20;2;3;5;6;7;8;13;14;16;17;18;19/rA:20nC0H0H0C0H0H0H0H0C0C0C0C0H0H0C0H0H0H0H0O0/rB:;;;;;;;;;;;;;;;;;;;/rC:1.9434,.0322,.0567;2.2417,-.8071,.6945;2.2557,.9981,.4677;4.1929,.0363,.0234;4.3845,.8908,-.6282;4.4104,.1717,1.0844;4.3937,-.9518,-.3946;2.2614,-.1026,-.9836;.3486,.0702,.0139;-.3836,1.2591,.0359;-.3656,-1.1258,-.1566;-1.8591,1.1922,-.2621;.0988,2.22,.2341;.1102,-2.0881,-.3577;-2.4251,-.087,.3456;-2.0389,1.1902,-1.3546;-2.4053,2.0566,.1455;-2.3775,-.0192,1.448;-3.4706,-.2587,.0548;-1.7105,-1.2411,-.0684; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 20 20 20 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0103379093 8 forward 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 100.0743 AuxInfo=1/0/N:1;4;9;10;11;12;15;20;2;3;5;6;7;8;13;14;16;17;18;19/rA:20nC0H0H0C0H0H0H0H0C0C0C0C0H0H0C0H0H0H0H0O0/rB:;;;;;;;;;;;;;;;;;;;/rC:1.9121,.0328,.0564;2.2344,-.8012,.6897;2.25,.9912,.4643;4.2142,.0363,.0232;4.3871,.8931,-.6299;4.4122,.172,1.0876;4.3958,-.9548,-.3956;2.2585,-.1008,-.9753;.3511,.07,.0131;-.3818,1.2575,.0358;-.364,-1.1255,-.1552;-1.8575,1.1915,-.2607;.1015,2.2196,.2252;.1114,-2.089,-.351;-2.4247,-.0871,.3458;-2.0375,1.1901,-1.3532;-2.4026,2.0566,.1471;-2.3777,-.0206,1.4483;-3.4699,-.2589,.0543;-1.7088,-1.2397,-.0698; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 20 20 20 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0103575134 9 forward 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 100.0743 AuxInfo=1/0/N:1;4;9;10;11;12;15;20;2;3;5;6;7;8;13;14;16;17;18;19/rA:20nC0H0H0C0H0H0H0H0C0C0C0C0H0H0C0H0H0H0H0O0/rB:;;;;;;;;;;;;;;;;;;;/rC:1.883,.0334,.0562;2.2222,-.7965,.6858;2.2394,.9858,.4618;4.2379,.0363,.023;4.3911,.8954,-.6316;4.4149,.1722,1.0908;4.3991,-.9577,-.3966;2.2507,-.0991,-.9684;.3497,.0698,.0123;-.3805,1.2561,.0354;-.3627,-1.1256,-.1534;-1.8558,1.191,-.2589;.1053,2.2187,.2152;.1134,-2.0899,-.3431;-2.4241,-.0872,.346;-2.0362,1.1902,-1.3514;-2.3995,2.0567,.1492;-2.3777,-.0225,1.4487;-3.469,-.2591,.0534;-1.7069,-1.2383,-.0715; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 20 20 20 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0103751567 10 forward 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 100.0743 AuxInfo=1/0/N:1;4;9;10;11;12;15;20;2;3;5;6;7;8;13;14;16;17;18;19/rA:20nC0H0H0C0H0H0H0H0C0C0C0C0H0H0C0H0H0H0H0O0/rB:;;;;;;;;;;;;;;;;;;;/rC:1.8572,.034,.056;2.2078,-.7933,.6832;2.2264,.982,.4605;4.2644,.0363,.0228;4.3971,.8975,-.6331;4.4195,.1724,1.0938;4.4043,-.9604,-.3975;2.2404,-.0975,-.9632;.3442,.0696,.0114;-.3801,1.2554,.0348;-.3624,-1.1263,-.1513;-1.8542,1.1907,-.2569;.1101,2.2175,.204;.1162,-2.0907,-.3339;-2.4231,-.0874,.3462;-2.0353,1.1909,-1.3493;-2.3968,2.0568,.1518;-2.3776,-.025,1.4491;-3.4676,-.2591,.0524;-1.7052,-1.237,-.0736; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 20 20 20 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0103887669 11 forward 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 100.0743 AuxInfo=1/0/N:1;4;9;10;11;12;15;20;2;3;5;6;7;8;13;14;16;17;18;19/rA:20nC0H0H0C0H0H0H0H0C0C0C0C0H0H0C0H0H0H0H0O0/rB:;;;;;;;;;;;;;;;;;;;/rC:1.836,.0345,.0561;2.1922,-.7915,.6818;2.2122,.9797,.4605;4.2936,.0363,.0226;4.4056,.8993,-.6343;4.4257,.1726,1.0964;4.4117,-.9628,-.3982;2.2286,-.0962,-.9598;.3357,.0694,.0105;-.3813,1.2557,.0338;-.3634,-1.1278,-.1488;-1.8532,1.1911,-.2547;.1149,2.2164,.1917;.119,-2.0918,-.3235;-2.4219,-.0877,.3464;-2.0354,1.1924,-1.347;-2.3954,2.0568,.1552;-2.3768,-.0281,1.4495;-3.4662,-.2588,.0516;-1.7043,-1.2361,-.0761; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 20 20 20 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0103963246 12 forward 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 100.0743 AuxInfo=1/0/N:1;4;9;10;11;12;15;20;2;3;5;6;7;8;13;14;16;17;18;19/rA:20nC0H0H0C0H0H0H0H0C0C0C0C0H0H0C0H0H0H0H0O0/rB:;;;;;;;;;;;;;;;;;;;/rC:1.8193,.035,.0563;2.1796,-.7907,.6813;2.2009,.9785,.4614;4.3249,.0362,.0224;4.4165,.9008,-.6353;4.4346,.1726,1.0983;4.4217,-.9646,-.3988;2.2182,-.095,-.9575;.326,.0693,.0099;-.384,1.2568,.0323;-.3657,-1.13,-.146;-1.8536,1.1922,-.2525;.1186,2.2158,.1789;.1208,-2.0932,-.3123;-2.4208,-.088,.3466;-2.0374,1.1951,-1.3445;-2.3961,2.0568,.1594;-2.3751,-.0314,1.4498;-3.4651,-.2581,.0515;-1.7048,-1.2361,-.079; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 20 20 20 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0103976608 13 forward 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 100.0743 AuxInfo=1/0/N:1;4;9;10;11;12;15;20;2;3;5;6;7;8;13;14;16;17;18;19/rA:20nC0H0H0C0H0H0H0H0C0C0C0C0H0H0C0H0H0H0H0O0/rB:;;;;;;;;;;;;;;;;;;;/rC:1.8065,.0354,.0568;2.1682,-.7903,.6809;2.1902,.9774,.4626;4.3578,.0362,.0222;4.4293,.9019,-.636;4.4456,.1726,1.0999;4.4336,-.966,-.3993;2.2112,-.0939,-.9561;.3171,.0691,.0097;-.3877,1.2585,.0303;-.3691,-1.1324,-.1428;-1.8557,1.1939,-.2503;.1204,2.2159,.1664;.1211,-2.095,-.3012;-2.4203,-.0884,.3468;-2.0419,1.1992,-1.342;-2.3989,2.0566,.1647;-2.3725,-.0347,1.45;-3.4651,-.2571,.053;-1.707,-1.2367,-.0824; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 20 20 20 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0103937215 14 forward 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 100.0743 AuxInfo=1/0/N:1;4;9;10;11;12;15;20;2;3;5;6;7;8;13;14;16;17;18;19/rA:20nC0H0H0C0H0H0H0H0C0C0C0C0H0H0C0H0H0H0H0O0/rB:;;;;;;;;;;;;;;;;;;;/rC:1.7973,.0358,.0574;2.1628,-.7903,.6812;2.1855,.9769,.4651;4.3914,.0361,.022;4.4447,.9026,-.6364;4.4578,.1726,1.1012;4.448,-.967,-.3996;2.2045,-.0922,-.9537;.3091,.069,.0097;-.392,1.2601,.0278;-.3732,-1.1345,-.1392;-1.8594,1.1958,-.2483;.1202,2.2166,.154;.1199,-2.0968,-.2902;-2.4209,-.089,.3469;-2.0489,1.2045,-1.3394;-2.4029,2.0562,.1711;-2.3695,-.0379,1.4502;-3.4665,-.2562,.0559;-1.7106,-1.2376,-.0862; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 20 20 20 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0103821770 15 forward 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 100.0743 AuxInfo=1/0/N:1;4;9;10;11;12;15;20;2;3;5;6;7;8;13;14;16;17;18;19/rA:20nC0H0H0C0H0H0H0H0C0C0C0C0H0H0C0H0H0H0H0O0/rB:;;;;;;;;;;;;;;;;;;;/rC:1.7908,.0361,.0582;2.1533,-.7906,.6806;2.1738,.9761,.4669;4.4252,.0361,.022;4.4615,.9029,-.6368;4.4737,.1724,1.101;4.4636,-.9674,-.4;2.2031,-.0909,-.954;.3028,.0688,.01;-.3967,1.2615,.0247;-.3778,-1.1362,-.1355;-1.8643,1.1976,-.2463;.1183,2.2172,.1429;.1173,-2.0984,-.2801;-2.4224,-.0896,.3473;-2.0581,1.2106,-1.3367;-2.4075,2.0557,.1785;-2.3665,-.041,1.4504;-3.4693,-.2555,.0602;-1.715,-1.2384,-.0902; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 20 20 20 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0103713537 16 forward 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 100.0743 AuxInfo=1/0/N:1;4;9;10;11;12;15;20;2;3;5;6;7;8;13;14;16;17;18;19/rA:20nC0H0H0C0H0H0H0H0C0C0C0C0H0H0C0H0H0H0H0O0/rB:;;;;;;;;;;;;;;;;;;;/rC:1.786,.0365,.0592;2.1597,-.7898,.6815;2.1857,.9761,.4707;4.4583,.0359,.0215;4.4802,.9039,-.6365;4.4866,.1724,1.1036;4.4822,-.9683,-.3999;2.1981,-.0875,-.9488;.2964,.0688,.0104;-.4016,1.2622,.0212;-.3826,-1.1376,-.1319;-1.8701,1.1991,-.2443;.1156,2.2186,.1293;.1136,-2.1006,-.2688;-2.4253,-.0904,.3477;-2.0688,1.217,-1.3336;-2.4118,2.055,.1869;-2.3645,-.0443,1.4507;-3.4734,-.2553,.0648;-1.7202,-1.239,-.0944; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 20 20 20 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0103395690 17 forward 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 100.0743 AuxInfo=1/0/N:1;4;9;10;11;12;15;20;2;3;5;6;7;8;13;14;16;17;18;19/rA:20nC0H0H0C0H0H0H0H0C0C0C0C0H0H0C0H0H0H0H0O0/rB:;;;;;;;;;;;;;;;;;;;/rC:1.7831,.0368,.0605;2.1425,-.7923,.6806;2.1607,.9747,.4734;4.4899,.036,.0221;4.5034,.9017,-.6361;4.5112,.1714,1.0991;4.5029,-.9668,-.4002;2.194,-.0871,-.9533;.2935,.0685,.0108;-.4063,1.2627,.0168;-.3871,-1.1385,-.128;-1.8762,1.2004,-.2422;.1107,2.2187,.1193;.1091,-2.1018,-.2594;-2.4285,-.0911,.3483;-2.0833,1.2251,-1.33;-2.4165,2.0537,.1971;-2.3624,-.0476,1.4511;-3.4782,-.2551,.0705;-1.7251,-1.239,-.0984; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 20 20 20 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0103260606 18 forward 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 100.0743 AuxInfo=1/0/N:1;4;9;10;11;12;15;20;2;3;5;6;7;8;13;14;16;17;18;19/rA:20nC0H0H0C0H0H0H0H0C0C0C0C0H0H0C0H0H0H0H0O0/rB:;;;;;;;;;;;;;;;;;;;/rC:1.7799,.0371,.0612;2.1531,-.7915,.6778;2.1771,.9735,.4749;4.5217,.0357,.0221;4.5217,.9049,-.637;4.5254,.1719,1.1047;4.5216,-.9694,-.4009;2.2092,-.0828,-.9483;.2868,.0684,.0109;-.4113,1.2626,.0127;-.3919,-1.1394,-.1244;-1.8826,1.2013,-.2396;.1076,2.2197,.1052;.1049,-2.1036,-.2491;-2.4327,-.0919,.3491;-2.0934,1.2301,-1.3263;-2.419,2.0537,.2057;-2.3629,-.0508,1.4518;-3.483,-.2557,.0741;-1.7305,-1.2386,-.1025; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 20 20 20 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0102835954 19 forward 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 100.0743 AuxInfo=1/0/N:1;4;9;10;11;12;15;20;2;3;5;6;7;8;13;14;16;17;18;19/rA:20nC0H0H0C0H0H0H0H0C0C0C0C0H0H0C0H0H0H0H0O0/rB:;;;;;;;;;;;;;;;;;;;/rC:1.7774,.0375,.0628;2.1448,-.7944,.6825;2.1678,.9756,.4852;4.5515,.0354,.0215;4.5534,.9018,-.634;4.5491,.1712,1.1014;4.5519,-.9661,-.3989;2.1766,-.0805,-.9462;.2857,.0682,.0111;-.416,1.2623,.0074;-.3962,-1.14,-.1207;-1.8891,1.2022,-.2376;.1014,2.219,.0981;.0997,-2.1045,-.2426;-2.4369,-.0927,.3496;-2.1091,1.2372,-1.3226;-2.4232,2.0525,.2153;-2.3634,-.0544,1.4522;-3.4884,-.2561,.0784;-1.7352,-1.238,-.1065; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 20 20 20 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0102504493 20 forward 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 100.0743 AuxInfo=1/0/N:1;4;9;10;11;12;15;20;2;3;5;6;7;8;13;14;16;17;18;19/rA:20nC0H0H0C0H0H0H0H0C0C0C0C0H0H0C0H0H0H0H0O0/rB:;;;;;;;;;;;;;;;;;;;/rC:1.7756,.038,.0644;2.1457,-.7941,.6772;2.1647,.9713,.4842;4.5813,.0355,.0224;4.5757,.9031,-.6371;4.5767,.1702,1.1006;4.5707,-.9694,-.4021;2.2054,-.0762,-.9479;.2797,.0679,.0113;-.421,1.2619,.003;-.4009,-1.1406,-.1175;-1.8955,1.2028,-.2349;.098,2.2201,.084;.0951,-2.1064,-.233;-2.4417,-.0936,.3506;-2.1201,1.242,-1.3185;-2.4253,2.0524,.224;-2.3657,-.0579,1.4532;-3.4935,-.2568,.0811;-1.7404,-1.2371,-.1101; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 20 20 20 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0102131329 21 forward 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 100.0743 AuxInfo=1/0/N:1;4;9;10;11;12;15;20;2;3;5;6;7;8;13;14;16;17;18;19/rA:20nC0H0H0C0H0H0H0H0C0C0C0C0H0H0C0H0H0H0H0O0/rB:;;;;;;;;;;;;;;;;;;;/rC:1.7729,.0383,.0646;2.1427,-.7954,.6763;2.1665,.9721,.4895;4.6125,.035,.0218;4.6046,.9049,-.6339;4.592,.1714,1.1065;4.6035,-.9675,-.3994;2.1958,-.0729,-.9439;.2775,.0676,.0111;-.426,1.2612,-.002;-.4056,-1.141,-.1137;-1.9023,1.2033,-.232;.0927,2.219,.0749;.09,-2.1073,-.2255;-2.447,-.0944,.3517;-2.1317,1.2464,-1.3144;-2.4286,2.0524,.2318;-2.3685,-.0615,1.4541;-3.4992,-.2573,.0837;-1.7457,-1.236,-.1139; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 20 20 20 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0101622156 22 forward 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 100.0743 AuxInfo=1/0/N:1;4;9;10;11;12;15;20;2;3;5;6;7;8;13;14;16;17;18;19/rA:20nC0H0H0C0H0H0H0H0C0C0C0C0H0H0C0H0H0H0H0O0/rB:;;;;;;;;;;;;;;;;;;;/rC:1.7706,.0395,.0678;2.1457,-.7967,.678;2.1635,.971,.4973;4.6424,.0355,.0227;4.6342,.9013,-.6385;4.6366,.1673,1.0963;4.6215,-.9709,-.4055;2.1965,-.0684,-.9403;.2726,.0672,.0105;-.4309,1.2605,-.0067;-.4102,-1.1416,-.1108;-1.9087,1.2037,-.2298;.0882,2.2192,.0642;.0848,-2.1088,-.2185;-2.4521,-.0952,.3522;-2.144,1.2511,-1.3108;-2.4315,2.0521,.2397;-2.3719,-.0651,1.4546;-3.5047,-.2579,.0857;-1.7507,-1.235,-.1174; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 20 20 20 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0101109235 23 forward 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 100.0743 AuxInfo=1/0/N:1;4;9;10;11;12;15;20;2;3;5;6;7;8;13;14;16;17;18;19/rA:20nC0H0H0C0H0H0H0H0C0C0C0C0H0H0C0H0H0H0H0O0/rB:;;;;;;;;;;;;;;;;;;;/rC:1.7687,.0393,.0674;2.1341,-.7974,.6747;2.1572,.9692,.5012;4.6714,.0341,.0212;4.6673,.9052,-.6313;4.6468,.1706,1.1092;4.6659,-.9646,-.3984;2.2009,-.0624,-.9423;.2697,.067,.0104;-.4358,1.2599,-.0111;-.4147,-1.1418,-.1079;-1.9151,1.2042,-.2272;.0826,2.2194,.0535;.0793,-2.1101,-.2109;-2.4572,-.0959,.3532;-2.1574,1.2567,-1.3066;-2.4343,2.0513,.2489;-2.3756,-.0682,1.4555;-3.5102,-.2586,.088;-1.7555,-1.234,-.12; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 20 20 20 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0100609581 24 forward 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 100.0743 AuxInfo=1/0/N:1;4;9;10;11;12;15;20;2;3;5;6;7;8;13;14;16;17;18;19/rA:20nC0H0H0C0H0H0H0H0C0C0C0C0H0H0C0H0H0H0H0O0/rB:;;;;;;;;;;;;;;;;;;;/rC:1.765,.0402,.069;2.1377,-.8024,.6718;2.1551,.9683,.5094;4.7007,.035,.0231;4.6978,.905,-.6342;4.6864,.167,1.1018;4.6857,-.9718,-.4039;2.1949,-.0574,-.9378;.2662,.0665,.0091;-.4405,1.259,-.0161;-.4191,-1.1424,-.1054;-1.9213,1.2047,-.2248;.0776,2.2181,.0456;.0741,-2.1113,-.2043;-2.4621,-.0965,.354;-2.169,1.2618,-1.3024;-2.4367,2.0508,.2572;-2.3787,-.0709,1.4563;-3.5155,-.259,.0902;-1.7604,-1.2331,-.1226; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 20 20 20 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0100004253 25 forward 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 100.0743 AuxInfo=1/0/N:1;4;9;10;11;12;15;20;2;3;5;6;7;8;13;14;16;17;18;19/rA:20nC0H0H0C0H0H0H0H0C0C0C0C0H0H0C0H0H0H0H0O0/rB:;;;;;;;;;;;;;;;;;;;/rC:1.7631,.0405,.0707;2.1321,-.8021,.6705;2.1534,.966,.516;4.7305,.0341,.0225;4.729,.9051,-.6333;4.715,.1681,1.1036;4.7262,-.9656,-.4034;2.2003,-.0502,-.9366;.2613,.0663,.0085;-.4458,1.2585,-.0198;-.4241,-1.1428,-.1029;-1.9275,1.205,-.2224;.0746,2.2187,.0332;.0696,-2.112,-.1978;-2.4675,-.0972,.3548;-2.1774,1.2644,-1.2991;-2.4396,2.0512,.2621;-2.3827,-.0739,1.457;-3.5208,-.2596,.0912;-1.7656,-1.2322,-.1253; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 20 20 20 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0101476863 1 reverse 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 100.0743 AuxInfo=1/0/N:1;4;9;10;11;12;15;20;2;3;5;6;7;8;13;14;16;17;18;19/rA:20nC0H0H0C0H0H0H0H0C0C0C0C0H0H0C0H0H0H0H0O0/rB:;;;;;;;;;;;;;;;;;;;/rC:2.2047,.0289,.0584;2.1514,-.8365,.7224;2.1505,1.0321,.4926;4.0663,.0362,.0247;4.3848,.8709,-.6135;4.4125,.169,1.0583;4.3951,-.9279,-.3855;2.1346,-.1152,-1.0248;.2744,.0721,.0166;-.3923,1.2686,.0346;-.3739,-1.1295,-.1636;-1.8644,1.1957,-.2706;.0895,2.2159,.2951;.1104,-2.0791,-.401;-2.4253,-.0872,.3448;-2.0485,1.1912,-1.3613;-2.4117,2.0579,.1403;-2.3774,-.0141,1.4468;-3.4713,-.2577,.0552;-1.7173,-1.2472,-.0605; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 20 20 20 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0101137723 2 reverse 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 100.0743 AuxInfo=1/0/N:1;4;9;10;11;12;15;20;2;3;5;6;7;8;13;14;16;17;18;19/rA:20nC0H0H0C0H0H0H0H0C0C0C0C0H0H0C0H0H0H0H0O0/rB:;;;;;;;;;;;;;;;;;;;/rC:2.2374,.0286,.0585;2.1336,-.8341,.7217;2.131,1.0289,.4929;4.0529,.0361,.0249;4.385,.8683,-.6116;4.4128,.1686,1.055;4.3953,-.9248,-.3843;2.1123,-.1155,-1.0215;.2628,.0723,.0168;-.3929,1.2696,.0343;-.3746,-1.1298,-.1643;-1.8648,1.196,-.2717;.0883,2.215,.3036;.1105,-2.0777,-.4071;-2.4253,-.0872,.3447;-2.0499,1.1914,-1.3621;-2.4117,2.0581,.1399;-2.3774,-.0137,1.4467;-3.4712,-.2576,.0551;-1.7179,-1.2478,-.0594; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 20 20 20 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0100774534 3 reverse 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 100.0743 AuxInfo=1/0/N:1;4;9;10;11;12;15;20;2;3;5;6;7;8;13;14;16;17;18;19/rA:20nC0H0H0C0H0H0H0H0C0C0C0C0H0H0C0H0H0H0H0O0/rB:;;;;;;;;;;;;;;;;;;;/rC:2.2702,.0283,.0585;2.118,-.8294,.7194;2.1141,1.0227,.4917;4.0397,.0361,.025;4.3842,.8657,-.6096;4.4122,.1682,1.0515;4.3946,-.9217,-.383;2.0926,-.1151,-1.0146;.2509,.0725,.0172;-.3937,1.2708,.0341;-.3755,-1.1304,-.1651;-1.8653,1.1963,-.2729;.0868,2.2138,.313;.1106,-2.0762,-.4139;-2.4253,-.0872,.3447;-2.0513,1.1915,-1.3629;-2.4118,2.0583,.1394;-2.3774,-.0131,1.4466;-3.4712,-.2575,.055;-1.7185,-1.2485,-.0583; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 20 20 20 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0100416914 4 reverse 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 100.0743 AuxInfo=1/0/N:1;4;9;10;11;12;15;20;2;3;5;6;7;8;13;14;16;17;18;19/rA:20nC0H0H0C0H0H0H0H0C0C0C0C0H0H0C0H0H0H0H0O0/rB:;;;;;;;;;;;;;;;;;;;/rC:2.3033,.0279,.0585;2.1057,-.8234,.7162;2.1008,1.015,.4898;4.0268,.036,.0252;4.3824,.8631,-.6077;4.4107,.1678,1.0482;4.393,-.9186,-.3818;2.0766,-.1141,-1.0059;.2389,.0727,.0176;-.3947,1.2722,.0338;-.3767,-1.131,-.166;-1.8659,1.1968,-.2743;.0849,2.2125,.3233;.1105,-2.0744,-.4215;-2.4253,-.0872,.3446;-2.0529,1.1917,-1.3639;-2.4122,2.0585,.1388;-2.3775,-.0124,1.4464;-3.4712,-.2574,.0549;-1.7193,-1.2494,-.0571; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 20 20 20 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0100083070 5 reverse 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 100.0743 AuxInfo=1/0/N:1;4;9;10;11;12;15;20;2;3;5;6;7;8;13;14;16;17;18;19/rA:20nC0H0H0C0H0H0H0H0C0C0C0C0H0H0C0H0H0H0H0O0/rB:;;;;;;;;;;;;;;;;;;;/rC:2.3366,.0276,.0586;2.0976,-.8167,.7125;2.0919,1.0063,.4874;4.0142,.0359,.0253;4.3797,.8606,-.6059;4.4083,.1674,1.0449;4.3907,-.9157,-.3807;2.0653,-.1127,-.9959;.2268,.0728,.0182;-.3961,1.274,.0336;-.3783,-1.1319,-.1671;-1.8668,1.1974,-.2759;.0826,2.211,.3351;.1103,-2.0723,-.4302;-2.4254,-.0871,.3444;-2.0547,1.192,-1.3652;-2.4131,2.0587,.1379;-2.3775,-.0115,1.4462;-3.4712,-.2573,.0548;-1.7203,-1.2504,-.0556; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 20 20 20 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0099785787 6 reverse 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 100.0743 AuxInfo=1/0/N:1;4;9;10;11;12;15;20;2;3;5;6;7;8;13;14;16;17;18;19/rA:20nC0H0H0C0H0H0H0H0C0C0C0C0H0H0C0H0H0H0H0O0/rB:;;;;;;;;;;;;;;;;;;;/rC:2.3701,.0272,.0587;2.0945,-.8096,.7086;2.0883,.9972,.4847;4.0025,.0358,.0254;4.3762,.8583,-.6042;4.4055,.1671,1.0418;4.3877,-.9129,-.3796;2.0591,-.111,-.9854;.2145,.073,.0189;-.398,1.2762,.0333;-.3804,-1.1329,-.1685;-1.8679,1.1981,-.2778;.0795,2.2092,.3489;.1097,-2.0699,-.4405;-2.4255,-.0871,.3443;-2.0568,1.1923,-1.3667;-2.4145,2.0588,.1367;-2.3775,-.0103,1.4459;-3.4714,-.2573,.0548;-1.7217,-1.2518,-.0538; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 20 20 20 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0099533843 7 reverse 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 100.0743 AuxInfo=1/0/N:1;4;9;10;11;12;15;20;2;3;5;6;7;8;13;14;16;17;18;19/rA:20nC0H0H0C0H0H0H0H0C0C0C0C0H0H0C0H0H0H0H0O0/rB:;;;;;;;;;;;;;;;;;;;/rC:2.4037,.0267,.059;2.0972,-.8028,.7049;2.0905,.9884,.482;3.9925,.0357,.0254;4.3726,.8563,-.6029;4.4027,.1667,1.039;4.3847,-.9105,-.3788;2.059,-.1091,-.975;.202,.0733,.0199;-.4005,1.2789,.0332;-.3832,-1.1341,-.1703;-1.8696,1.199,-.2802;.0751,2.2069,.3659;.1086,-2.0668,-.4535;-2.4258,-.0869,.344;-2.0592,1.1926,-1.3689;-2.4169,2.0589,.1349;-2.3774,-.0086,1.4455;-3.4717,-.2572,.055;-1.7235,-1.2536,-.0515; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 20 20 20 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0099322449 8 reverse 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 100.0743 AuxInfo=1/0/N:1;4;9;10;11;12;15;20;2;3;5;6;7;8;13;14;16;17;18;19/rA:20nC0H0H0C0H0H0H0H0C0C0C0C0H0H0C0H0H0H0H0O0/rB:;;;;;;;;;;;;;;;;;;;/rC:2.4365,.0262,.0595;2.106,-.7968,.7018;2.0988,.9803,.4799;3.9866,.0355,.0253;4.3701,.8548,-.6021;4.4016,.1665,1.0367;4.3832,-.9088,-.3785;2.0647,-.1073,-.9651;.1886,.0737,.0213;-.4038,1.2819,.0333;-.3871,-1.1352,-.1729;-1.8719,1.2002,-.2836;.0686,2.2037,.3884;.1063,-2.0625,-.4709;-2.4263,-.0867,.3437;-2.0623,1.193,-1.3719;-2.4206,2.059,.1321;-2.3773,-.0059,1.4448;-3.4724,-.2571,.0555;-1.7261,-1.2561,-.0483; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 20 20 20 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0099134922 9 reverse 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 100.0743 AuxInfo=1/0/N:1;4;9;10;11;12;15;20;2;3;5;6;7;8;13;14;16;17;18;19/rA:20nC0H0H0C0H0H0H0H0C0C0C0C0H0H0C0H0H0H0H0O0/rB:;;;;;;;;;;;;;;;;;;;/rC:2.4663,.0255,.0605;2.1207,-.7926,.7003;2.1131,.9741,.4788;3.9884,.0353,.025;4.3718,.8541,-.6024;4.4055,.1665,1.035;4.3864,-.908,-.3788;2.0764,-.1058,-.9569;.1746,.0742,.0232;-.4083,1.2854,.0338;-.3924,-1.1358,-.1769;-1.8754,1.2015,-.2885;.0582,2.1988,.4193;.1019,-2.0562,-.4954;-2.4276,-.0863,.3431;-2.0662,1.1931,-1.3765;-2.4263,2.0589,.1274;-2.3774,-.0014,1.4438;-3.474,-.2573,.0564;-1.7299,-1.2596,-.0436; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 20 20 20 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0098943802 10 reverse 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 100.0743 AuxInfo=1/0/N:1;4;9;10;11;12;15;20;2;3;5;6;7;8;13;14;16;17;18;19/rA:20nC0H0H0C0H0H0H0H0C0C0C0C0H0H0C0H0H0H0H0O0/rB:;;;;;;;;;;;;;;;;;;;/rC:2.4902,.0247,.0619;2.137,-.7911,.7007;2.1286,.9706,.4794;3.9994,.035,.0243;4.3809,.8541,-.6036;4.4174,.1665,1.0337;4.397,-.908,-.3799;2.0898,-.1052,-.9515;.161,.0749,.0256;-.4136,1.2883,.0352;-.3988,-1.1353,-.1825;-1.8798,1.2028,-.2947;.0438,2.1918,.4551;.095,-2.0476,-.525;-2.4298,-.0857,.3423;-2.0701,1.1924,-1.3825;-2.4335,2.0586,.1205;-2.3782,.0048,1.4424;-3.4766,-.2577,.0577;-1.7346,-1.2636,-.0372; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 20 20 20 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0098747567 11 reverse 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 100.0743 AuxInfo=1/0/N:1;4;9;10;11;12;15;20;2;3;5;6;7;8;13;14;16;17;18;19/rA:20nC0H0H0C0H0H0H0H0C0C0C0C0H0H0C0H0H0H0H0O0/rB:;;;;;;;;;;;;;;;;;;;/rC:2.5101,.0239,.0635;2.1539,-.7916,.702;2.1446,.969,.4809;4.0144,.0348,.0235;4.3949,.8543,-.6051;4.4343,.1665,1.0324;4.4124,-.9081,-.3814;2.1042,-.1051,-.9484;.1486,.0757,.0279;-.4193,1.2901,.038;-.4058,-1.1334,-.1895;-1.8846,1.2035,-.3016;.0273,2.1833,.4887;.0864,-2.0376,-.5545;-2.433,-.0849,.3413;-2.0728,1.1906,-1.3893;-2.4409,2.0583,.1123;-2.3802,.0118,1.4408;-3.4801,-.2585,.0587;-1.7394,-1.2676,-.0298; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 20 20 20 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0098530337 12 reverse 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 100.0743 AuxInfo=1/0/N:1;4;9;10;11;12;15;20;2;3;5;6;7;8;13;14;16;17;18;19/rA:20nC0H0H0C0H0H0H0H0C0C0C0C0H0H0C0H0H0H0H0O0/rB:;;;;;;;;;;;;;;;;;;;/rC:2.5278,.0231,.0652;2.168,-.7919,.7033;2.1579,.9671,.4825;4.0313,.0346,.0226;4.4097,.8542,-.6065;4.4523,.1665,1.0307;4.4285,-.908,-.3829;2.1153,-.1052,-.9451;.1378,.0764,.0301;-.4252,1.291,.0414;-.4129,-1.1307,-.1973;-1.8892,1.2037,-.309;.0096,2.174,.5244;.0768,-2.0265,-.5863;-2.4369,-.084,.3403;-2.0742,1.1874,-1.397;-2.4482,2.0581,.1021;-2.3836,.0198,1.4389;-3.484,-.2596,.0591;-1.744,-1.2711,-.0216; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 20 20 20 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0098315017 13 reverse 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 100.0743 AuxInfo=1/0/N:1;4;9;10;11;12;15;20;2;3;5;6;7;8;13;14;16;17;18;19/rA:20nC0H0H0C0H0H0H0H0C0C0C0C0H0H0C0H0H0H0H0O0/rB:;;;;;;;;;;;;;;;;;;;/rC:2.545,.0224,.0668;2.1863,-.793,.7045;2.1761,.9661,.4843;4.0473,.0344,.0217;4.4265,.8543,-.6079;4.4723,.1663,1.0291;4.4465,-.908,-.3847;2.1329,-.1052,-.9425;.1277,.077,.0319;-.4312,1.291,.0462;-.4201,-1.1271,-.2059;-1.8939,1.2033,-.3164;-.0087,2.1642,.5535;.0657,-2.0151,-.6159;-2.4415,-.083,.3392;-2.0739,1.1829,-1.4047;-2.4559,2.0577,.0905;-2.3889,.028,1.437;-3.4884,-.261,.0585;-1.7484,-1.274,-.0129; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 20 20 20 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0098072465 14 reverse 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 100.0743 AuxInfo=1/0/N:1;4;9;10;11;12;15;20;2;3;5;6;7;8;13;14;16;17;18;19/rA:20nC0H0H0C0H0H0H0H0C0C0C0C0H0H0C0H0H0H0H0O0/rB:;;;;;;;;;;;;;;;;;;;/rC:2.5608,.0217,.0683;2.1937,-.7919,.7055;2.1817,.9633,.4857;4.0653,.0341,.0207;4.4398,.8538,-.6094;4.4887,.1663,1.027;4.461,-.9078,-.3861;2.1343,-.1052,-.9386;.1187,.0775,.0334;-.4369,1.2905,.0508;-.4271,-1.1233,-.2145;-1.8979,1.2025,-.3242;-.0275,2.1539,.5932;.0548,-2.0024,-.6516;-2.446,-.0819,.3381;-2.0729,1.1769,-1.4131;-2.4629,2.0576,.077;-2.3952,.037,1.4351;-3.4923,-.2626,.0568;-1.7519,-1.2765,-.0035; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 20 20 20 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0097876997 15 reverse 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 100.0743 AuxInfo=1/0/N:1;4;9;10;11;12;15;20;2;3;5;6;7;8;13;14;16;17;18;19/rA:20nC0H0H0C0H0H0H0H0C0C0C0C0H0H0C0H0H0H0H0O0/rB:;;;;;;;;;;;;;;;;;;;/rC:2.5759,.021,.0697;2.2206,-.7946,.7074;2.2092,.9639,.4877;4.0782,.0339,.0199;4.4589,.8539,-.6111;4.5113,.1661,1.0254;4.4811,-.908,-.3881;2.167,-.1055,-.9371;.1099,.0778,.0342;-.4431,1.2892,.0577;-.434,-1.1188,-.2238;-1.9021,1.2013,-.3312;-.0469,2.1424,.6113;.0407,-1.9896,-.6794;-2.4514,-.0808,.337;-2.0687,1.1692,-1.4211;-2.4715,2.0574,.0619;-2.4041,.046,1.4331;-3.497,-.2646,.0542;-1.7554,-1.2783,.0057; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 20 20 20 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0097638945 16 reverse 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 100.0743 AuxInfo=1/0/N:1;4;9;10;11;12;15;20;2;3;5;6;7;8;13;14;16;17;18;19/rA:20nC0H0H0C0H0H0H0H0C0C0C0C0H0H0C0H0H0H0H0O0/rB:;;;;;;;;;;;;;;;;;;;/rC:2.5912,.0204,.0712;2.2242,-.7939,.7077;2.2105,.9613,.4888;4.0964,.0337,.019;4.4698,.8533,-.6122;4.5249,.1659,1.0231;4.4927,-.9075,-.3893;2.1599,-.1057,-.935;.102,.0782,.0351;-.4488,1.2877,.0628;-.4407,-1.1146,-.2326;-1.9056,1.2,-.3388;-.0651,2.1328,.6526;.029,-1.9767,-.7148;-2.4564,-.0795,.3358;-2.0651,1.1609,-1.4293;-2.4783,2.0574,.0464;-2.4132,.0545,1.4311;-3.5006,-.2664,.0503;-1.7582,-1.2799,.0155; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 20 20 20 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0097425954 17 reverse 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 100.0743 AuxInfo=1/0/N:1;4;9;10;11;12;15;20;2;3;5;6;7;8;13;14;16;17;18;19/rA:20nC0H0H0C0H0H0H0H0C0C0C0C0H0H0C0H0H0H0H0O0/rB:;;;;;;;;;;;;;;;;;;;/rC:2.606,.0198,.0726;2.24,-.7946,.7093;2.2252,.96,.4908;4.1109,.0334,.0179;4.486,.8534,-.6141;4.5443,.1658,1.0217;4.5099,-.9079,-.3912;2.1816,-.1057,-.931;.0932,.0783,.035;-.455,1.2856,.0714;-.4476,-1.1096,-.2428;-1.9091,1.1984,-.3466;-.0831,2.12,.6727;.015,-1.9622,-.7462;-2.4618,-.0781,.3344;-2.059,1.1516,-1.4379;-2.4859,2.0573,.0292;-2.4237,.0638,1.4288;-3.5044,-.2687,.0452;-1.7606,-1.2812,.0262; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 20 20 20 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0097219709 18 reverse 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 100.0743 AuxInfo=1/0/N:1;4;9;10;11;12;15;20;2;3;5;6;7;8;13;14;16;17;18;19/rA:20nC0H0H0C0H0H0H0H0C0C0C0C0H0H0C0H0H0H0H0O0/rB:;;;;;;;;;;;;;;;;;;;/rC:2.6209,.0192,.074;2.2565,-.7953,.7087;2.2426,.958,.4908;4.1265,.0333,.0172;4.4993,.8535,-.6153;4.5602,.1655,1.0203;4.5237,-.908,-.3928;2.1873,-.106,-.9301;.0844,.0785,.035;-.4611,1.2831,.078;-.4546,-1.1044,-.2529;-1.9123,1.1969,-.3542;-.1018,2.1087,.7088;.0007,-1.9482,-.775;-2.4673,-.0768,.3327;-2.0525,1.1429,-1.4459;-2.4928,2.0571,.0129;-2.4352,.0723,1.4262;-3.508,-.2711,.0391;-1.7627,-1.2824,.037; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 20 20 20 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0096948597 19 reverse 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 100.0743 AuxInfo=1/0/N:1;4;9;10;11;12;15;20;2;3;5;6;7;8;13;14;16;17;18;19/rA:20nC0H0H0C0H0H0H0H0C0C0C0C0H0H0C0H0H0H0H0O0/rB:;;;;;;;;;;;;;;;;;;;/rC:2.6367,.0186,.075;2.2641,-.7964,.7116;2.2464,.9588,.4944;4.1429,.0329,.0162;4.5145,.8534,-.6167;4.5785,.1652,1.0185;4.5401,-.9081,-.3945;2.2069,-.1054,-.9265;.0771,.0785,.0336;-.4685,1.2821,.088;-.462,-1.1011,-.2623;-1.9158,1.1951,-.3607;-.1171,2.0991,.7183;-.0126,-1.9369,-.8085;-2.4734,-.0754,.331;-2.0424,1.1322,-1.454;-2.5023,2.0569,-.0064;-2.4488,.082,1.4235;-3.512,-.2735,.032;-1.7652,-1.283,.0474; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 20 20 20 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0096653507 20 reverse 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 100.0743 AuxInfo=1/0/N:1;4;9;10;11;12;15;20;2;3;5;6;7;8;13;14;16;17;18;19/rA:20nC0H0H0C0H0H0H0H0C0C0C0C0H0H0C0H0H0H0H0O0/rB:;;;;;;;;;;;;;;;;;;;/rC:2.6502,.0182,.0765;2.2898,-.798,.71;2.2763,.9568,.4925;4.1582,.0328,.0156;4.5309,.8529,-.6182;4.5995,.1648,1.0164;4.5571,-.9077,-.3964;2.2179,-.1063,-.9282;.0724,.0791,.0324;-.4763,1.2809,.0941;-.4698,-1.0982,-.2722;-1.9195,1.193,-.3657;-.1349,2.0926,.758;-.0289,-1.9265,-.82;-2.4803,-.0743,.3293;-2.0299,1.1193,-1.4601;-2.5133,2.0563,-.0275;-2.4651,.0906,1.4207;-3.5165,-.276,.0236;-1.768,-1.2832,.0567; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 20 20 20 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0096329354 21 reverse 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 100.0743 AuxInfo=1/0/N:1;4;9;10;11;12;15;20;2;3;5;6;7;8;13;14;16;17;18;19/rA:20nC0H0H0C0H0H0H0H0C0C0C0C0H0H0C0H0H0H0H0O0/rB:;;;;;;;;;;;;;;;;;;;/rC:2.6681,.0177,.0771;2.2981,-.799,.7115;2.2811,.9578,.4951;4.1754,.0324,.0146;4.5454,.8528,-.6193;4.6151,.1645,1.0149;4.572,-.9079,-.3978;2.2289,-.1058,-.9255;.0676,.0797,.0299;-.4848,1.2795,.1052;-.4773,-1.0952,-.2782;-1.9237,1.1908,-.3705;-.146,2.0858,.7517;-.0402,-1.921,-.8517;-2.4879,-.0731,.3271;-2.0191,1.1077,-1.4656;-2.5237,2.0552,-.0466;-2.481,.0967,1.4177;-3.5216,-.2779,.0146;-1.7714,-1.2827,.0649; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 20 20 20 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0095937137 22 reverse 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 100.0743 AuxInfo=1/0/N:1;4;9;10;11;12;15;20;2;3;5;6;7;8;13;14;16;17;18;19/rA:20nC0H0H0C0H0H0H0H0C0C0C0C0H0H0C0H0H0H0H0O0/rB:;;;;;;;;;;;;;;;;;;;/rC:2.6831,.0173,.0784;2.3115,-.799,.7135;2.2924,.9562,.4989;4.1926,.032,.0134;4.5632,.8525,-.6208;4.6365,.1636,1.0126;4.5906,-.908,-.4001;2.2566,-.1049,-.9206;.0636,.0802,.0269;-.4932,1.2772,.1106;-.4851,-1.0917,-.2873;-1.928,1.1886,-.3739;-.161,2.0825,.7856;-.0556,-1.9133,-.8555;-2.4959,-.0722,.3254;-2.009,1.0953,-1.469;-2.5339,2.0541,-.0655;-2.4998,.1025,1.4152;-3.5266,-.28,.0045;-1.7748,-1.282,.0736; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 20 20 20 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0095597573 23 reverse 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 100.0743 AuxInfo=1/0/N:1;4;9;10;11;12;15;20;2;3;5;6;7;8;13;14;16;17;18;19/rA:20nC0H0H0C0H0H0H0H0C0C0C0C0H0H0C0H0H0H0H0O0/rB:;;;;;;;;;;;;;;;;;;;/rC:2.7005,.0169,.0793;2.3367,-.801,.7098;2.3236,.9542,.4955;4.2096,.0319,.0133;4.5793,.8522,-.6218;4.6573,.163,1.0113;4.6069,-.9077,-.4019;2.2527,-.1057,-.9255;.0596,.0816,.0252;-.5022,1.2754,.1205;-.4927,-1.0892,-.2919;-1.9331,1.1865,-.3776;-.1708,2.0776,.7781;-.0673,-1.9111,-.8738;-2.5045,-.0716,.3228;-2.0014,1.0852,-1.4727;-2.5436,2.053,-.0815;-2.5178,.1068,1.4119;-3.5321,-.2823,-.0061;-1.7786,-1.2809,.08; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 20 20 20 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0095193964 24 reverse 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 100.0743 AuxInfo=1/0/N:1;4;9;10;11;12;15;20;2;3;5;6;7;8;13;14;16;17;18;19/rA:20nC0H0H0C0H0H0H0H0C0C0C0C0H0H0C0H0H0H0H0O0/rB:;;;;;;;;;;;;;;;;;;;/rC:2.7184,.0165,.0797;2.3473,-.802,.7124;2.3281,.9562,.5004;4.2284,.0313,.0121;4.5962,.8526,-.6223;4.6726,.162,1.0103;4.6239,-.9083,-.4036;2.2844,-.104,-.9187;.0558,.0816,.0218;-.5109,1.2733,.1253;-.5004,-1.0861,-.2967;-1.9386,1.1848,-.3799;-.1835,2.0756,.7985;-.0797,-1.9062,-.8844;-2.5135,-.0712,.3205;-1.9967,1.0781,-1.4745;-2.5521,2.0519,-.0933;-2.5363,.1096,1.4088;-3.5379,-.2846,-.0167;-1.7827,-1.2797,.0869; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 20 20 20 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0094791943 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= 179 179 179 179 179 MxSgAt= 20 MxSgA2= 20. 25 reverse 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 100.0743 AuxInfo=1/0/N:1;4;9;10;11;12;15;20;2;3;5;6;7;8;13;14;16;17;18;19/rA:20nC0H0H0C0H0H0H0H0C0C0C0C0H0H0C0H0H0H0H0O0/rB:;;;;;;;;;;;;;;;;;;;/rC:2.7377,.0164,.0807;2.3624,-.802,.7122;2.3483,.9538,.5011;4.2478,.0309,.0114;4.615,.8526,-.623;4.6955,.1607,1.0094;4.6434,-.9085,-.4056;2.2904,-.1037,-.9197;.0515,.0833,.0195;-.5201,1.2711,.1323;-.508,-1.084,-.3031;-1.945,1.1833,-.382;-.1922,2.0732,.7971;-.089,-1.9061,-.8746;-2.5229,-.071,.3177;-1.995,1.0738,-1.4769;-2.5601,2.0512,-.1013;-2.553,.1124,1.4056;-3.5444,-.2869,-.0259;-1.7877,-1.2788,.0927; 1 open 1 0 1 -348.464312447602 -348.519799485229 -0.055487037628 -348.592567674130 -0.072768188900 -348.605308109910 -0.012740435781 -348.608468892023 -0.003160782113 -348.611095231226 -0.002626339203 -348.611586288255 -0.000491057029 -348.611693590222 -0.000107301967 -348.611711315614 -0.000017725391 -348.611713948695 -0.000002633081 -348.611714638964 -0.000000690269 -348.611701159094 0.000013479869 -348.611701308085 -0.000000148990 -348.611701317865 -0.000000009781 -348.611701322311 -0.000000004446 -348.611701323449 -0.000000001138 -348.611701323935 -0.000000000486 -348.611701324109 -0.000000000174 -348.611701324155 -0.000000000046 -348.611701324166 -0.000000000011 -348.611701324167 -0.000000000001 -348.611701324 21 0.9883 3.448020770752e+02 -1.537345751565e+03 4.796832023643e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221156366 LenY= 3221123525 Requested convergence on RMS density matrix=1.00D-08 within 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. 0.9883 Using compressed storage, NAtomX= 20. Will process 21 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: UHF open shell wavefunction. IDoAtm=11111111111111111111 Direct CPHF calculation. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. 6010 words used for storage of precomputed grid. Keep R1 and R2 ints in memory in canonical form, NReq=457428912. 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= 14878 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. MDV= 3221225472 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 0. There are 63 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 57 vectors produced by pass 0 Test12= 1.39D-14 1.59D-09 XBig12= 2.52D-01 2.43D-01. AX will form 57 AO Fock derivatives at one time. 57 vectors produced by pass 1 Test12= 1.39D-14 1.59D-09 XBig12= 2.13D-02 4.98D-02. 57 vectors produced by pass 2 Test12= 1.39D-14 1.59D-09 XBig12= 8.70D-04 5.53D-03. 57 vectors produced by pass 3 Test12= 1.39D-14 1.59D-09 XBig12= 1.52D-05 6.87D-04. 57 vectors produced by pass 4 Test12= 1.39D-14 1.59D-09 XBig12= 2.06D-07 8.03D-05. 57 vectors produced by pass 5 Test12= 1.39D-14 1.59D-09 XBig12= 1.93D-09 5.55D-06. 57 vectors produced by pass 6 Test12= 1.39D-14 1.59D-09 XBig12= 1.63D-11 4.19D-07. 28 vectors produced by pass 7 Test12= 1.39D-14 1.59D-09 XBig12= 1.17D-13 4.47D-08. 4 vectors produced by pass 8 Test12= 1.39D-14 1.59D-09 XBig12= 8.03D-16 3.76D-09. InvSVY: IOpt=1 It= 1 EMax= 5.55D-16 Solved reduced A of dimension 431 with 63 vectors. End of Minotr F.D. properties file 721 does not exist. 0.000 0.000 0.000 0.000 0.000 0.000 120.342 -1.158 94.906 0.768 3.681 67.130 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 C H H C H H H H C C C C H H C H H H H O 13 1 1 13 1 1 1 1 13 13 13 13 1 1 13 1 1 1 1 17 0.05414 0.02057 0.02272 0.36675 -0.00565 -0.00527 -0.00550 0.02451 0.52560 -0.11800 -0.09457 0.04387 0.01153 0.00982 -0.00871 -0.01127 -0.00148 -0.00237 -0.00104 -0.04174 30.42973 45.97126 50.76804 206.14617 -12.63056 -11.77071 -12.29473 54.77071 295.43545 -66.32567 -53.15763 24.65679 25.77112 21.95781 -4.89429 -25.18941 -3.30889 -5.28840 -2.32195 12.65222 10.85809 16.40369 18.11530 73.55808 -4.50690 -4.20008 -4.38707 19.54355 105.41871 -23.66665 -18.96797 8.79816 9.19578 7.83509 -1.74640 -8.98821 -1.18070 -1.88703 -0.82853 4.51462 10.15027 15.33436 16.93439 68.76296 -4.21310 -3.92628 -4.10108 18.26954 98.54666 -22.12386 -17.73148 8.22462 8.59632 7.32434 -1.63256 -8.40228 -1.10373 -1.76402 -0.77452 4.22032 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 -0.141848 0.004436 0.005172 0.579294 0.000527 0.001559 0.000795 0.005877 0.414533 0.276050 0.301690 0.025941 0.020522 0.022537 0.008135 -0.002039 -0.005397 0.002583 -0.004676 0.336916 0.067035 -0.003147 -0.003430 -0.289741 0.009131 -0.035562 0.024552 -0.004873 -0.391793 0.330815 0.309948 -0.014164 -0.014668 -0.017911 -0.020407 0.000249 0.002611 -0.000674 0.001574 0.216536 0.074813 -0.001289 -0.001742 -0.289552 -0.009658 0.034003 -0.025347 -0.001005 -0.022740 -0.606865 -0.611638 -0.011777 -0.005854 -0.004626 0.012272 0.001790 0.002787 -0.001909 0.003102 -0.553452 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 -0.003096 -0.001038 0.000464 0.002820 0.016460 0.002846 -0.019249 -0.001536 -0.012949 -0.054083 0.039785 0.000005 -0.041029 0.037548 -0.006198 -0.000946 0.002741 0.000139 0.002483 0.092070 0.006508 -0.002530 -0.001425 -0.010994 -0.012891 0.020931 -0.008626 0.001179 0.031153 0.209092 -0.108780 0.005316 -0.000217 0.005169 0.003603 -0.003609 0.000222 0.003569 -0.000009 -0.124650 0.001826 0.000107 0.000598 -0.000159 -0.034997 0.009102 0.026105 0.000452 -0.033036 0.100256 0.183982 -0.001709 -0.009619 -0.006706 -0.002015 0.001440 0.001651 -0.000127 0.000307 0.172363 0.9994 0.0151 -0.0301 -0.0209 0.9787 -0.2041 0.0264 0.2046 0.9785 -0.1421 0.0667 0.0754 -19.067 8.953 10.114 -6.804 3.195 3.609 -6.36 2.986 3.374 1 C 13 0.1886 0.9648 0.1831 0.3145 -0.236 0.9195 0.9303 -0.1159 -0.348 -0.0033 -0.0022 0.0055 -1.777 -1.164 2.941 -0.634 -0.415 1.049 -0.593 -0.388 0.981 2 H 1 -0.1058 0.9278 -0.3578 0.1632 0.3711 0.9141 0.9809 0.0384 -0.1907 -0.0037 -0.0018 0.0055 -1.981 -0.936 2.917 -0.707 -0.334 1.041 -0.661 -0.312 0.973 3 H 1 0.0053 0.7844 0.6202 0.0119 -0.6202 0.7844 0.9999 0.0032 -0.0127 -0.2898 -0.2896 0.5794 -38.895 -38.861 77.756 -13.879 -13.866 27.745 -12.974 -12.963 25.936 4 C 13 0.0068 0.607 0.7947 0.9073 -0.3378 0.2502 0.4203 0.7193 -0.5531 -0.0365 -0.0092 0.0457 -19.475 -4.885 24.361 -6.949 -1.743 8.693 -6.496 -1.63 8.126 5 H 1 -0.0047 0.992 -0.1262 0.9007 -0.0506 -0.4314 0.4344 0.1158 0.8933 -0.0367 -0.0086 0.0454 -19.599 -4.603 24.202 -6.994 -1.642 8.636 -6.538 -1.535 8.073 6 H 1 0.0117 -0.3899 0.9208 0.9048 0.3961 0.1562 -0.4256 0.8313 0.3575 -0.0365 -0.0091 0.0456 -19.481 -4.867 24.348 -6.951 -1.737 8.688 -6.498 -1.623 8.122 7 H 1 0.1516 0.9772 -0.1486 -0.1284 0.1685 0.9773 0.9801 -0.1291 0.151 -0.0052 -0.0011 0.0063 -2.764 -0.577 3.341 -0.986 -0.206 1.192 -0.922 -0.192 1.114 8 H 1 0.0126 0.9961 0.0874 -0.0734 -0.0862 0.9936 0.9972 -0.0189 0.0721 -0.3949 -0.0222 0.417 -52.986 -2.976 55.961 -18.907 -1.062 19.968 -17.674 -0.993 18.667 9 C 13 -0.2214 -0.1095 0.969 0.7743 0.5844 0.2429 -0.5929 0.8041 -0.0446 -0.666 0.3008 0.3651 -89.365 40.368 48.997 -31.888 14.404 17.483 -29.809 13.465 16.344 10 C 13 0.118 -0.1896 0.9747 0.897 -0.4007 -0.1866 0.4259 0.8964 0.1228 -0.6606 0.3065 0.3541 -88.646 41.135 47.511 -31.631 14.678 16.953 -29.569 13.721 15.848 11 C 13 -0.068 0.8481 0.5255 -0.1193 -0.5299 0.8396 0.9905 -0.0056 0.1372 -0.0152 -0.0115 0.0267 -2.043 -1.537 3.58 -0.729 -0.548 1.277 -0.681 -0.513 1.194 12 C 13 0.5277 0.8222 0.2132 -0.197 -0.1256 0.9723 0.8263 -0.5551 0.0957 -0.0435 -0.0046 0.0481 -23.207 -2.437 25.643 -8.281 -0.869 9.15 -7.741 -0.813 8.554 13 H 1 -0.5025 0.8365 0.2183 0.0944 -0.1979 0.9757 0.8594 0.5109 0.0205 -0.0422 -0.0028 0.045 -22.525 -1.475 24.0 -8.037 -0.526 8.564 -7.513 -0.492 8.006 14 H 1 0.1987 0.9794 0.037 0.808 -0.1424 -0.5717 0.5547 -0.1435 0.8196 -0.0217 0.0067 0.0151 -2.917 0.896 2.021 -1.041 0.32 0.721 -0.973 0.299 0.674 15 C 13 0.8586 0.0166 0.5124 0.1739 0.9308 -0.3216 -0.4823 0.3653 0.7962 -0.0042 -4.0E-4 0.0046 -2.247 -0.227 2.474 -0.802 -0.081 0.883 -0.749 -0.076 0.825 16 H 1 0.9532 -0.3006 0.0315 -0.2137 -0.5967 0.7735 0.2137 0.7441 0.633 -0.0063 0.0015 0.0048 -3.337 0.775 2.562 -1.191 0.277 0.914 -1.113 0.258 0.855 17 H 1 -0.483 0.0554 0.8739 0.0167 0.9984 -0.0541 0.8755 0.0115 0.4832 -0.0039 -7.0E-4 0.0046 -2.075 -0.355 2.43 -0.741 -0.127 0.867 -0.692 -0.118 0.811 18 H 1 0.944 -0.3298 0.0127 0.3133 0.8832 -0.349 0.1039 0.3334 0.937 -0.0055 0.0023 0.0032 -2.958 1.245 1.713 -1.055 0.444 0.611 -0.987 0.415 0.571 19 H 1 9.06781995e-03 3.36794613e-01 6.50100374e-02 0.00000000e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 6 1 1 6 1 1 1 1 6 6 6 6 1 1 6 1 1 1 1 8 0.000000276 0.000000261 -0.000000148 0.000000080 -0.000000084 0.000000033 -0.000000055 0.000000214 0.000000070 -0.000000094 -0.000000157 -0.000000243 -0.000000028 0.000000349 -0.000000140 0.000000045 0.000000210 -0.000000114 -0.000000025 0.000000705 0.000000018 -0.000000041 0.000000112 -0.000000213 -0.000000373 0.000000837 0.000000049 0.000000329 -0.000000704 0.000000195 0.000000360 -0.000000974 -0.000000223 0.000000025 -0.000000459 -0.000000609 -0.000000086 0.000000087 0.000000113 -0.000000136 0.000000471 0.000000056 0.000000023 -0.000000302 0.000000319 -0.000000150 -0.000000022 0.000000516 -0.000000305 -0.000000019 0.000000203 0.000000031 -0.000000263 0.000000111 -0.000000121 -0.000000203 0.000000067 0.000000245 -0.000000060 -0.000000061 0.000000974 0.000000299 (Enter /u/local/apps/gaussian/G16_C02/g16_avx2/l716.exe) open 1 0 1 -348.462064557139 -348.517400295895 -0.055335738756 -348.591702122190 -0.074301826295 -348.605954673018 -0.014252550828 -348.609910196252 -0.003955523234 -348.612821002211 -0.002910805959 -348.613322942007 -0.000501939797 -348.613402847260 -0.000079905253 -348.613417097915 -0.000014250655 -348.613418724200 -0.000001626285 -348.613404682156 0.000014042044 -348.613404878258 -0.000000196102 -348.613404908138 -0.000000029880 -348.613404918252 -0.000000010114 -348.613404925251 -0.000000006999 -348.613404927258 -0.000000002007 -348.613404927740 -0.000000000482 -348.613404927821 -0.000000000081 -348.613404927837 -0.000000000016 -348.613404927841 -0.000000000004 -348.613404928 20 1.0142 3.447896811665e+02 -1.537238234944e+03 4.796458842276e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221156366 LenY= 3221123525 Requested convergence on RMS density matrix=1.00D-08 within 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. 1.0142 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -348.460125438974 -348.515348170068 -0.055222731094 -348.592389357161 -0.077041187093 -348.609127170232 -0.016737813070 -348.614368549699 -0.005241379468 -348.617662174818 -0.003293625119 -348.618110999511 -0.000448824693 -348.618168865999 -0.000057866487 -348.618181898564 -0.000013032565 -348.618182980480 -0.000001081916 -348.618154557948 0.000028422531 -348.618154779464 -0.000000221515 -348.618154812271 -0.000000032808 -348.618154823409 -0.000000011137 -348.618154832044 -0.000000008635 -348.618154834782 -0.000000002738 -348.618154835445 -0.000000000663 -348.618154835541 -0.000000000095 -348.618154835555 -0.000000000014 -348.618154835558 -0.000000000003 -348.618154836 20 1.0280 3.447866411875e+02 -1.537222961055e+03 4.796447927352e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221156366 LenY= 3221123525 Requested convergence on RMS density matrix=1.00D-08 within 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. 1.0280 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -348.458474079218 -348.513181194925 -0.054707115707 -348.593320515844 -0.080139320919 -348.613715157536 -0.020394641692 -348.620418945572 -0.006703788037 -348.624717036548 -0.004298090976 -348.625020379972 -0.000303343423 -348.625074664196 -0.000054284225 -348.625090717661 -0.000016053464 -348.625091802528 -0.000001084868 -348.625054227010 0.000037575518 -348.625054481124 -0.000000254114 -348.625054526976 -0.000000045852 -348.625054544731 -0.000000017754 -348.625054557797 -0.000000013066 -348.625054561484 -0.000000003688 -348.625054562272 -0.000000000788 -348.625054562404 -0.000000000131 -348.625054562430 -0.000000000026 -348.625054562431 -0.000000000002 -348.625054562 20 1.0342 3.447929015447e+02 -1.537333075987e+03 4.796949914136e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221156366 LenY= 3221123525 Requested convergence on RMS density matrix=1.00D-08 within 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. 1.0342 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -348.457619957609 -348.511149802687 -0.053529845078 -348.593205754303 -0.082055951615 -348.618346883421 -0.025141129119 -348.626353844118 -0.008006960697 -348.632741932026 -0.006388087907 -348.632997629339 -0.000255697313 -348.633066502876 -0.000068873537 -348.633090895356 -0.000024392481 -348.633092327781 -0.000001432424 -348.633062525121 0.000029802659 -348.633062812666 -0.000000287545 -348.633062870010 -0.000000057344 -348.633062894876 -0.000000024866 -348.633062912524 -0.000000017648 -348.633062916873 -0.000000004348 -348.633062917700 -0.000000000827 -348.633062917862 -0.000000000162 -348.633062917901 -0.000000000039 -348.633062917909 -0.000000000007 -348.633062917909 -0.000000000001 -348.633062918 21 1.0368 3.448018635186e+02 -1.537546563057e+03 4.797909464765e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221156366 LenY= 3221123525 Requested convergence on RMS density matrix=1.00D-08 within 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. 1.0368 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -348.457885307704 -348.509747690895 -0.051862383191 -348.590860013079 -0.081112322185 -348.621551766904 -0.030691753825 -348.631873333017 -0.010321566113 -348.640879129763 -0.009005796746 -348.641262091733 -0.000382961970 -348.641326100423 -0.000064008690 -348.641367099244 -0.000040998821 -348.641369403584 -0.000002304340 -348.641344520209 0.000024883374 -348.641344923790 -0.000000403581 -348.641345002972 -0.000000079182 -348.641345034900 -0.000000031927 -348.641345057900 -0.000000023000 -348.641345062942 -0.000000005042 -348.641345064167 -0.000000001225 -348.641345064432 -0.000000000266 -348.641345064473 -0.000000000041 -348.641345064483 -0.000000000010 -348.641345064481 0.000000000002 -348.641345064 21 1.0381 3.448136892033e+02 -1.537868378634e+03 4.799371215989e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221156366 LenY= 3221123525 Requested convergence on RMS density matrix=1.00D-08 within 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. 1.0381 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -348.459112709306 -348.509336092530 -0.050223383224 -348.585741683625 -0.076405591094 -348.621671709201 -0.035930025576 -348.636384911479 -0.014713202278 -348.648321666285 -0.011936754805 -348.649150326125 -0.000828659840 -348.649212610474 -0.000062284349 -348.649268398020 -0.000055787545 -348.649272096413 -0.000003698394 -348.649273491848 -0.000001395434 -348.649232572526 0.000040919321 -348.649232743747 -0.000000171221 -348.649232764403 -0.000000020656 -348.649232776480 -0.000000012077 -348.649232781912 -0.000000005432 -348.649232784385 -0.000000002473 -348.649232784986 -0.000000000601 -348.649232785102 -0.000000000117 -348.649232785117 -0.000000000015 -348.649232785120 -0.000000000003 -348.649232785 21 1.0388 3.448298790400e+02 -1.538306120923e+03 4.801379575866e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221156366 LenY= 3221123525 Requested convergence on RMS density matrix=1.00D-08 within 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. 1.0388 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -348.460847845646 -348.509963465264 -0.049115619619 -348.579136192177 -0.069172726913 -348.617797892772 -0.038661700594 -348.639301683951 -0.021503791179 -348.654096889068 -0.014795205117 -348.656204873814 -0.002107984747 -348.656279791181 -0.000074917367 -348.656352209626 -0.000072418445 -348.656358549617 -0.000006339990 -348.656360773375 -0.000002223758 -348.656327544249 0.000033229125 -348.656327744482 -0.000000200233 -348.656327771273 -0.000000026791 -348.656327786232 -0.000000014959 -348.656327794005 -0.000000007773 -348.656327796748 -0.000000002743 -348.656327797402 -0.000000000654 -348.656327797542 -0.000000000139 -348.656327797566 -0.000000000024 -348.656327797570 -0.000000000005 -348.656327798 21 1.0392 3.448525257413e+02 -1.538861717865e+03 4.803940726396e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221156366 LenY= 3221123525 Requested convergence on RMS density matrix=1.00D-08 within 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. 1.0392 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -348.462617522005 -348.511426134471 -0.048808612465 -348.573942372067 -0.062516237596 -348.610848820749 -0.036906448682 -348.640637359080 -0.029788538331 -348.657189483374 -0.016552124295 -348.662212770879 -0.005023287505 -348.662308761243 -0.000095990364 -348.662407280363 -0.000098519120 -348.662419269039 -0.000011988675 -348.662422523476 -0.000003254438 -348.662423234324 -0.000000710848 -348.662398935704 0.000024298621 -348.662399190985 -0.000000255281 -348.662399209769 -0.000000018784 -348.662399220133 -0.000000010364 -348.662399222988 -0.000000002856 -348.662399224154 -0.000000001166 -348.662399224607 -0.000000000453 -348.662399224765 -0.000000000158 -348.662399224799 -0.000000000034 -348.662399224801 -0.000000000003 -348.662399225 22 1.0393 3.448827777883e+02 -1.539514854310e+03 4.806955532938e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221156366 LenY= 3221123525 Requested convergence on RMS density matrix=1.00D-08 within 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. 1.0393 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -348.464131706721 -348.513353456491 -0.049221749770 -348.572071958976 -0.058718502485 -348.603171758728 -0.031099799753 -348.641296452232 -0.038124693504 -348.657561493741 -0.016265041509 -348.667104017071 -0.009542523330 -348.667260258653 -0.000156241582 -348.667407292129 -0.000147033476 -348.667430467234 -0.000023175105 -348.667435474254 -0.000005007020 -348.667436429631 -0.000000955377 -348.667382397215 0.000054032417 -348.667382648443 -0.000000251228 -348.667382667832 -0.000000019389 -348.667382676379 -0.000000008547 -348.667382680707 -0.000000004328 -348.667382682393 -0.000000001686 -348.667382683079 -0.000000000686 -348.667382683218 -0.000000000138 -348.667382683235 -0.000000000017 -348.667382683235 -0.000000000001 -348.667382683 22 1.0391 3.449191780002e+02 -1.540213571882e+03 4.810171152910e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221156366 LenY= 3221123525 Requested convergence on RMS density matrix=1.00D-08 within 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. 1.0391 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -348.465396246835 -348.515339867263 -0.049943620428 -348.572941848362 -0.057601981099 -348.597126273576 -0.024184425214 -348.641413899027 -0.044287625451 -348.655146850020 -0.013732950993 -348.670702466814 -0.015555616794 -348.671100229570 -0.000397762756 -348.671377068438 -0.000276838868 -348.671425892028 -0.000048823589 -348.671437151824 -0.000011259796 -348.671438466325 -0.000001314501 -348.671387994994 0.000050471330 -348.671388353607 -0.000000358613 -348.671388402206 -0.000000048599 -348.671388418023 -0.000000015816 -348.671388427014 -0.000000008991 -348.671388429989 -0.000000002975 -348.671388431005 -0.000000001016 -348.671388431331 -0.000000000326 -348.671388431386 -0.000000000055 -348.671388431389 -0.000000000003 -348.671388431 22 1.0387 3.449566663676e+02 -1.540836287306e+03 4.813009333672e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221156366 LenY= 3221123525 Requested convergence on RMS density matrix=1.00D-08 within 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. 1.0387 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -348.466539854015 -348.517207746073 -0.050667892059 -348.575226400016 -0.058018653943 -348.593389114265 -0.018162714249 -348.641250036822 -0.047860922556 -348.650371028312 -0.009120991490 -348.671932582922 -0.021561554610 -348.673780894011 -0.001848311089 -348.674508774989 -0.000727880978 -348.674630719331 -0.000121944342 -348.674663160271 -0.000032440940 -348.674668438068 -0.000005277797 -348.674613917471 0.000054520597 -348.674614252324 -0.000000334852 -348.674614325507 -0.000000073184 -348.674614357969 -0.000000032461 -348.674614381315 -0.000000023346 -348.674614387769 -0.000000006454 -348.674614388900 -0.000000001131 -348.674614389069 -0.000000000169 -348.674614389085 -0.000000000017 -348.674614389090 -0.000000000005 -348.674614389 22 1.0382 3.449889646268e+02 -1.541236264471e+03 4.814765539618e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221156366 LenY= 3221123525 Requested convergence on RMS density matrix=1.00D-08 within 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. 1.0382 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -348.467639240472 -348.518882930904 -0.051243690432 -348.578187561999 -0.059304631095 -348.592453151831 -0.014265589832 -348.640314865159 -0.047861713328 -348.638979055711 0.001335809448 -348.647776602681 -0.008797546970 -348.670168594101 -0.022391991420 -348.676288565622 -0.006119971521 -348.676947896247 -0.000659330625 -348.677186077676 -0.000238181429 -348.677275993124 -0.000089915447 -348.677287805248 -0.000011812124 -348.677290622333 -0.000002817085 -348.677247593899 0.000043028434 -348.677247917544 -0.000000323645 -348.677247980798 -0.000000063254 -348.677248009242 -0.000000028444 -348.677248031017 -0.000000021775 -348.677248035512 -0.000000004495 -348.677248036343 -0.000000000831 -348.677248036443 -0.000000000100 -348.677248036459 -0.000000000016 -348.677248036458 0.000000000001 -348.677248036 24 1.0379 3.450091733745e+02 -1.541276563853e+03 4.814795082697e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221156366 LenY= 3221123525 Requested convergence on RMS density matrix=1.00D-08 within 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. 1.0379 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -348.468685707138 -348.520318666047 -0.051632958909 -348.580961981543 -0.060643315496 -348.593002025916 -0.012040044373 -348.639971187389 -0.046969161472 -348.635305216919 0.004665970470 -348.635618213753 -0.000312996834 -348.638741109621 -0.003122895868 -348.640250615370 -0.001509505749 -348.651291276621 -0.011040661251 -348.678781211800 -0.027489935179 -348.679283770952 -0.000502559152 -348.679440633644 -0.000156862692 -348.679462862341 -0.000022228697 -348.679476109055 -0.000013246715 -348.679486064730 -0.000009955675 -348.679487211175 -0.000001146445 -348.679447038748 0.000040172427 -348.679447326176 -0.000000287428 -348.679447348629 -0.000000022453 -348.679447356645 -0.000000008015 -348.679447358880 -0.000000002235 -348.679447359835 -0.000000000955 -348.679447360190 -0.000000000355 -348.679447360280 -0.000000000090 -348.679447360303 -0.000000000023 -348.679447360305 -0.000000000002 -348.679447360 27 1.0378 3.450183435305e+02 -1.540961479704e+03 4.813109796460e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221156366 LenY= 3221123525 Requested convergence on RMS density matrix=1.00D-08 within 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. 1.0378 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -348.469776977131 -348.521600921416 -0.051823944285 -348.583470533491 -0.061869612075 -348.594528787132 -0.011058253641 -348.638767787091 -0.044238999959 -348.631599063566 0.007168723525 -348.628072673965 0.003526389600 -348.604311655722 0.023761018243 -348.604271156476 0.000040499246 -348.633273370879 -0.029002214404 -348.663041384125 -0.029768013246 -348.674605956832 -0.011564572707 -348.680790088872 -0.006184132040 -348.680920060926 -0.000129972054 -348.681301836468 -0.000381775542 -348.681300658083 0.000001178385 -348.681319905808 -0.000019247725 -348.681328466639 -0.000008560831 -348.681330203161 -0.000001736522 -348.681330314315 -0.000000111154 -348.681330352621 -0.000000038306 -348.681330359330 -0.000000006709 -348.681330361003 -0.000000001673 -348.681330361602 -0.000000000598 -348.681330361696 -0.000000000094 -348.681330361703 -0.000000000008 -348.681330361708 -0.000000000004 -348.681330362 27 1.0378 3.450156260114e+02 -1.540324074224e+03 4.809881675725e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221156366 LenY= 3221123525 Requested convergence on RMS density matrix=1.00D-08 within 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. 1.0378 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -348.470798046721 -348.522743345305 -0.051945298583 -348.585859980190 -0.063116634885 -348.596802681812 -0.010942701622 -348.637956573225 -0.041153891413 -348.628291114727 0.009665458498 -348.621805228385 0.006485886342 -348.595756447744 0.026048780641 -348.595718016428 0.000038431316 -348.601189953926 -0.005471937498 -348.618842501181 -0.017652547254 -348.660041944351 -0.041199443171 -348.671570663542 -0.011528719191 -348.678072351282 -0.006501687739 -348.679896834554 -0.001824483273 -348.679272816768 0.000624017786 -348.679163757835 0.000109058933 -348.680472461175 -0.001308703340 -348.682914844649 -0.002442383474 -348.682958086104 -0.000043241455 -348.682969693978 -0.000011607875 -348.682970721684 -0.000001027705 -348.682970860068 -0.000000138385 -348.682970906971 -0.000000046903 -348.682970922440 -0.000000015468 -348.682970926504 -0.000000004064 -348.682970927674 -0.000000001170 -348.682970927805 -0.000000000131 -348.682970927810 -0.000000000005 -348.682970927812 -0.000000000002 -348.682970928 30 1.0378 3.450118651692e+02 -1.539540364892e+03 4.805932998319e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221156366 LenY= 3221123525 Requested convergence on RMS density matrix=1.00D-08 within 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. 1.0378 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -348.471996118717 -348.523866247407 -0.051870128690 -348.588126000897 -0.064259753490 -348.599946426252 -0.011820425355 -348.633972849058 -0.034026422806 -348.626796853921 0.007175995137 -348.628281228120 -0.001484374199 -348.619823857561 0.008457370559 -348.591770434876 0.028053422685 -348.591725280440 0.000045154436 -348.567676634885 0.024048645555 -348.590760582795 -0.023083947910 -348.593994888000 -0.003234305205 -348.594142107326 -0.000147219325 -348.594679794936 -0.000537687611 -348.596280090543 -0.001600295607 -348.600820712613 -0.004540622069 -348.610509290418 -0.009688577805 -348.626847552328 -0.016338261911 -348.658875724312 -0.032028171983 -348.668535785345 -0.009660061033 -348.674432558610 -0.005896773265 -348.675876354338 -0.001443795728 -348.677022887101 -0.001146532762 -348.677208131567 -0.000185244467 -348.677506318611 -0.000298187044 -348.677507453121 -0.000001134510 -348.677552315023 -0.000044861902 -348.677543951219 0.000008363804 -348.594466508168 0.083077443051 -348.595380964537 -0.000914456369 -348.598740991412 -0.003360026875 -348.608343697106 -0.009602705693 -348.627607552093 -0.019263854987 -348.650216848921 -0.022609296828 -348.680556950520 -0.030340101599 -348.683270518643 -0.002713568123 -348.684296721489 -0.001026202846 -348.684345898937 -0.000049177448 -348.684368824526 -0.000022925588 -348.684375643223 -0.000006818697 -348.684377519215 -0.000001875992 -348.684378023344 -0.000000504130 -348.684378126686 -0.000000103341 -348.684378162924 -0.000000036238 -348.684378175542 -0.000000012618 -348.684378176754 -0.000000001212 -348.684378176891 -0.000000000137 -348.684378176909 -0.000000000018 -348.684378176914 -0.000000000004 -348.684378177 50 1.0379 3.449899277741e+02 -1.538518318477e+03 4.800901968698e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221156366 LenY= 3221123525 Requested convergence on RMS density matrix=1.00D-08 within 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. 1.0379 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -348.472750937189 -348.524664324088 -0.051913386899 -348.588961409550 -0.064297085462 -348.599763460514 -0.010802050964 -348.633553184315 -0.033789723800 -348.627899448087 0.005653736227 -348.630011617304 -0.002112169217 -348.623331358944 0.006680258360 -348.595899983601 0.027431375343 -348.595860210763 0.000039772838 -348.593070192905 0.002790017857 -348.619268354028 -0.026198161123 -348.652955581308 -0.033687227280 -348.671763026427 -0.018807445119 -348.679795903075 -0.008032876647 -348.682632670848 -0.002836767773 -348.670510421290 0.012122249558 -348.668826977146 0.001683444144 -348.669310183746 -0.000483206599 -348.670881512960 -0.001571329214 -348.671550677790 -0.000669164830 -348.671548963497 0.000001714293 -348.671724571798 -0.000175608301 -348.685437935225 -0.013713363427 -348.685588564923 -0.000150629698 -348.685603465713 -0.000014900790 -348.685607056119 -0.000003590407 -348.685607753738 -0.000000697618 -348.685607797767 -0.000000044029 -348.685607800826 -0.000000003059 -348.685607801469 -0.000000000643 -348.685607801552 -0.000000000083 -348.685607801557 -0.000000000005 -348.685607801552 0.000000000005 -348.685607802 34 1.0380 3.449985545335e+02 -1.537712716498e+03 4.796790702944e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221156366 LenY= 3221123525 Requested convergence on RMS density matrix=1.00D-08 within 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. 1.0380 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -348.474124241999 -348.525861384962 -0.051737142962 -348.592254212227 -0.066392827265 -348.611626012927 -0.019371800700 -348.640748125880 -0.029122112953 -348.621990427517 0.018757698362 -348.606954807906 0.015035619611 -348.606918883201 0.000035924705 -348.618830953663 -0.011912070462 -348.659328372335 -0.040497418672 -348.643999637160 0.015328735176 -348.685026166182 -0.041026529022 -348.686295655061 -0.001269488880 -348.686597171689 -0.000301516628 -348.686705477109 -0.000108305420 -348.686718840338 -0.000013363229 -348.686723221821 -0.000004381483 -348.686729232487 -0.000006010666 -348.686733064478 -0.000003831990 -348.686734613249 -0.000001548771 -348.686734642827 -0.000000029578 -348.686734646254 -0.000000003427 -348.686734649512 -0.000000003258 -348.686734650302 -0.000000000790 -348.686734650624 -0.000000000322 -348.686734650651 -0.000000000027 -348.686734650653 -0.000000000003 -348.686734651 27 1.0380 3.449598007129e+02 -1.536560220107e+03 4.791215217201e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221156366 LenY= 3221123525 Requested convergence on RMS density matrix=1.00D-08 within 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. 1.0380 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -348.474593920934 -348.526264524835 -0.051670603902 -348.591410931223 -0.065146406388 -348.605648352799 -0.014237421576 -348.635750560681 -0.030102207882 -348.621719438996 0.014031121685 -348.601808351897 0.019911087099 -348.601776849085 0.000031502812 -348.614498259642 -0.012721410557 -348.640218974119 -0.025720714477 -348.666800165219 -0.026581191100 -348.678437797876 -0.011637632657 -348.685317661659 -0.006879863783 -348.686477943892 -0.001160282233 -348.686415198261 0.000062745631 -348.686376921743 0.000038276518 -348.686421396428 -0.000044474685 -348.686517149672 -0.000095753243 -348.686118313491 0.000398836180 -348.686411042740 -0.000292729249 -348.686703835509 -0.000292792769 -348.686781894002 -0.000078058493 -348.686836906194 -0.000055012192 -348.687194228689 -0.000357322495 -348.687605860085 -0.000411631396 -348.687630763406 -0.000024903321 -348.687633418673 -0.000002655267 -348.687633670619 -0.000000251946 -348.687633718901 -0.000000048282 -348.687633719358 -0.000000000457 -348.687633719385 -0.000000000026 -348.687633719393 -0.000000000009 -348.687633719 32 1.0381 3.449727106192e+02 -1.535777075375e+03 4.787215162741e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221156366 LenY= 3221123525 Requested convergence on RMS density matrix=1.00D-08 within 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. 1.0381 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -348.475897133430 -348.527374444732 -0.051477311302 -348.593897254609 -0.066522809877 -348.615897326711 -0.022000072102 -348.638647191890 -0.022749865179 -348.620300168805 0.018347023085 -348.606643612988 0.013656555817 -348.606605771215 0.000037841773 -348.631111657283 -0.024505886068 -348.663008503136 -0.031896845853 -348.678974272662 -0.015965769525 -348.684952261482 -0.005977988820 -348.686632365169 -0.001680103687 -348.688356333414 -0.001723968245 -348.688487426901 -0.000131093487 -348.688553385231 -0.000065958330 -348.688566678083 -0.000013292852 -348.688568497038 -0.000001818954 -348.688569338581 -0.000000841543 -348.688569374267 -0.000000035686 -348.688569376203 -0.000000001936 -348.688569377118 -0.000000000915 -348.688569377196 -0.000000000078 -348.688569377201 -0.000000000006 -348.688569377206 -0.000000000004 -348.688569377 25 1.0381 3.449454724997e+02 -1.534712831516e+03 4.782029582531e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221156366 LenY= 3221123525 Requested convergence on RMS density matrix=1.00D-08 within 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. 1.0381 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -348.476536275660 -348.527901947813 -0.051365672153 -348.594428561946 -0.066526614133 -348.618061084740 -0.023632522794 -348.635788173678 -0.017727088938 -348.617053687658 0.018734486020 -348.604611801816 0.012441885842 -348.604576646220 0.000035155596 -348.625879591913 -0.021302945692 -348.659419196021 -0.033539604108 -348.677729542666 -0.018310346645 -348.684383763709 -0.006654221043 -348.687168370255 -0.002784606546 -348.688434059176 -0.001265688921 -348.689243588998 -0.000809529822 -348.689319451254 -0.000075862256 -348.689321613281 -0.000002162027 -348.689342745526 -0.000021132245 -348.689387977791 -0.000045232266 -348.689388191602 -0.000000213810 -348.689388521016 -0.000000329414 -348.689389003350 -0.000000482335 -348.689389080596 -0.000000077245 -348.689389086416 -0.000000005821 -348.689389088472 -0.000000002056 -348.689389088988 -0.000000000516 -348.689389088998 -0.000000000010 -348.689389088999 -0.000000000001 -348.689389089 28 1.0383 3.449344436992e+02 -1.533756657318e+03 4.777301070917e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221156366 LenY= 3221123525 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 1.0383 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -348.477349784302 -348.518552900053 -0.041203115750 -348.600034394855 -0.081481494802 -348.618080819155 -0.018046424301 -348.655186920060 -0.037106100905 -348.678295552817 -0.023108632757 -348.686101624603 -0.007806071786 -348.687331579336 -0.001229954733 -348.688861227368 -0.001529648032 -348.689908261456 -0.001047034088 -348.690036290759 -0.000128029303 -348.690055919692 -0.000019628932 -348.690061803709 -0.000005884017 -348.690062920277 -0.000001116568 -348.690037966229 0.000024954048 -348.690038140868 -0.000000174639 -348.690038156080 -0.000000015213 -348.690038161099 -0.000000005019 -348.690038164127 -0.000000003028 -348.690038165517 -0.000000001390 -348.690038166041 -0.000000000524 -348.690038166107 -0.000000000065 -348.690038166118 -0.000000000011 -348.690038166118 -0.000000000001 -348.690038166 24 1.0382 3.449276815211e+02 -1.532818556271e+03 4.772642730670e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221156366 LenY= 3221123525 Requested convergence on RMS density matrix=1.00D-08 within 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. 1.0382 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -348.477990570124 -348.519076447794 -0.041085877670 -348.600512884805 -0.081436437012 -348.619255761541 -0.018742876736 -348.657403645422 -0.038147883881 -348.680037388692 -0.022633743270 -348.683301312391 -0.003263923699 -348.687199241619 -0.003897929228 -348.689379161684 -0.002179920065 -348.690470097867 -0.001090936183 -348.690477475674 -0.000007377806 -348.690527653241 -0.000050177568 -348.690594147638 -0.000066494397 -348.690631619537 -0.000037471899 -348.690614925311 0.000016694226 -348.690615133864 -0.000000208554 -348.690615163352 -0.000000029488 -348.690615172159 -0.000000008807 -348.690615178317 -0.000000006158 -348.690615180021 -0.000000001704 -348.690615180553 -0.000000000532 -348.690615180656 -0.000000000104 -348.690615180677 -0.000000000021 -348.690615180681 -0.000000000004 -348.690615181 24 1.0383 3.449161400763e+02 -1.531903986353e+03 4.768141207416e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221156366 LenY= 3221123525 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 1.0383 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -348.478551339177 -348.519511602417 -0.040960263240 -348.599998315603 -0.080486713186 -348.614680987063 -0.014682671460 -348.649312328583 -0.034631341520 -348.678234024015 -0.028921695431 -348.686187528055 -0.007953504040 -348.689591568253 -0.003404040198 -348.690576351361 -0.000984783107 -348.690841354058 -0.000265002697 -348.691039105528 -0.000197751470 -348.691207971933 -0.000168866405 -348.691208002371 -0.000000030437 -348.691210670553 -0.000002668182 -348.691194377189 0.000016293364 -348.691194551369 -0.000000174180 -348.691194566793 -0.000000015424 -348.691194573478 -0.000000006685 -348.691194575828 -0.000000002349 -348.691194576949 -0.000000001121 -348.691194577371 -0.000000000422 -348.691194577485 -0.000000000114 -348.691194577504 -0.000000000019 -348.691194577510 -0.000000000006 -348.691194578 24 1.0383 3.449050486381e+02 -1.531023055198e+03 4.763803698111e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221156366 LenY= 3221123525 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 1.0383 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -348.479168937902 -348.519972453491 -0.040803515589 -348.599920190171 -0.079947736679 -348.612159684023 -0.012239493852 -348.642024833035 -0.029865149012 -348.672454149174 -0.030429316139 -348.684275535199 -0.011821386025 -348.688701695485 -0.004426160287 -348.690793972372 -0.002092276887 -348.691350565018 -0.000556592646 -348.691522771156 -0.000172206137 -348.691637160004 -0.000114388848 -348.691687332881 -0.000050172877 -348.691689147373 -0.000001814491 -348.691666639629 0.000022507744 -348.691666836416 -0.000000196787 -348.691666853373 -0.000000016956 -348.691666860392 -0.000000007019 -348.691666863244 -0.000000002852 -348.691666864354 -0.000000001110 -348.691666864807 -0.000000000453 -348.691666864909 -0.000000000102 -348.691666864927 -0.000000000017 -348.691666864925 0.000000000002 -348.691666865 24 1.0383 3.449010540764e+02 -1.530116401555e+03 4.759294890294e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221156366 LenY= 3221123525 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 1.0383 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -348.467343036136 -348.523213266174 -0.055870230038 -348.595680713968 -0.072467447793 -348.607636673459 -0.011955959492 -348.610388824766 -0.002752151307 -348.612794513395 -0.002405688630 -348.613244786560 -0.000450273165 -348.613373778484 -0.000128991923 -348.613396290460 -0.000022511976 -348.613400011488 -0.000003721028 -348.613400935598 -0.000000924110 -348.613380793699 0.000020141900 -348.613380932698 -0.000000139000 -348.613380940244 -0.000000007546 -348.613380945039 -0.000000004795 -348.613380945747 -0.000000000708 -348.613380946069 -0.000000000321 -348.613380946188 -0.000000000119 -348.613380946219 -0.000000000031 -348.613380946231 -0.000000000012 -348.613380946231 -0.000000000000 -348.613380946 21 0.9528 3.448146154499e+02 -1.537473343027e+03 4.797301018401e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221156366 LenY= 3221123525 Requested convergence on RMS density matrix=1.00D-08 within 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. 0.9528 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -348.471107564490 -348.527687766947 -0.056580202457 -348.600914227109 -0.073226460163 -348.612580573247 -0.011666346138 -348.615168981965 -0.002588408717 -348.617437632299 -0.002268650334 -348.617848849651 -0.000411217352 -348.617990826547 -0.000141976897 -348.618018032056 -0.000027205509 -348.618022664648 -0.000004632592 -348.618023752476 -0.000001087828 -348.617988637918 0.000035114558 -348.617988829668 -0.000000191751 -348.617988841625 -0.000000011957 -348.617988847784 -0.000000006159 -348.617988848745 -0.000000000961 -348.617988849031 -0.000000000286 -348.617988849118 -0.000000000087 -348.617988849144 -0.000000000027 -348.617988849154 -0.000000000010 -348.617988849159 -0.000000000005 -348.617988849 21 0.9159 3.448390006689e+02 -1.537694548781e+03 4.798179903092e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221156366 LenY= 3221123525 Requested convergence on RMS density matrix=1.00D-08 within 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. 0.9159 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -348.475413072523 -348.532969675982 -0.057556603459 -348.607768185498 -0.074798509516 -348.619307932633 -0.011539747135 -348.621864780815 -0.002556848182 -348.624066615616 -0.002201834801 -348.624444624453 -0.000378008837 -348.624591650834 -0.000147026382 -348.624622205170 -0.000030554336 -348.624627367024 -0.000005161854 -348.624628589150 -0.000001222126 -348.624588076852 0.000040512298 -348.624588254558 -0.000000177706 -348.624588271887 -0.000000017329 -348.624588280578 -0.000000008691 -348.624588285114 -0.000000004536 -348.624588287976 -0.000000002863 -348.624588289534 -0.000000001557 -348.624588289859 -0.000000000325 -348.624588289897 -0.000000000038 -348.624588289900 -0.000000000003 -348.624588289902 -0.000000000002 -348.624588290 22 0.8845 3.448762122910e+02 -1.538008532726e+03 4.799455542391e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221156366 LenY= 3221123525 Requested convergence on RMS density matrix=1.00D-08 within 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. 0.8845 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -348.479912481347 -348.538608173846 -0.058695692499 -348.615314001539 -0.076705827693 -348.626851640021 -0.011537638483 -348.629440552915 -0.002588912894 -348.631625256970 -0.002184704055 -348.631982283915 -0.000357026945 -348.632131802829 -0.000149518914 -348.632164951792 -0.000033148964 -348.632170466955 -0.000005515162 -348.632171890158 -0.000001423204 -348.632142545700 0.000029344458 -348.632142805508 -0.000000259807 -348.632142836917 -0.000000031410 -348.632142851204 -0.000000014286 -348.632142861431 -0.000000010228 -348.632142867377 -0.000000005945 -348.632142870197 -0.000000002821 -348.632142870650 -0.000000000453 -348.632142870699 -0.000000000049 -348.632142870707 -0.000000000008 -348.632142870708 -0.000000000001 -348.632142870710 -0.000000000002 -348.632142871 23 0.8585 3.449177709984e+02 -1.538350280813e+03 4.800845626143e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221156366 LenY= 3221123525 Requested convergence on RMS density matrix=1.00D-08 within 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. 0.8585 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -348.484049960235 -348.544049811931 -0.059999851696 -348.622898013537 -0.078848201607 -348.634427949999 -0.011529936462 -348.637075036279 -0.002647086279 -348.639298077502 -0.002223041223 -348.639647970889 -0.000349893387 -348.639797301171 -0.000149330282 -348.639831898949 -0.000034597778 -348.639837752649 -0.000005853701 -348.639839387287 -0.000001634638 -348.639824709728 0.000014677559 -348.639824923770 -0.000000214041 -348.639824963624 -0.000000039854 -348.639824982458 -0.000000018834 -348.639825002227 -0.000000019769 -348.639825012058 -0.000000009831 -348.639825015102 -0.000000003045 -348.639825015336 -0.000000000234 -348.639825015360 -0.000000000024 -348.639825015362 -0.000000000003 -348.639825015 21 0.8355 3.449619276424e+02 -1.538688684180e+03 4.802197100251e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221156366 LenY= 3221123525 Requested convergence on RMS density matrix=1.00D-08 within 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. 0.8355 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -348.487209378214 -348.548700210268 -0.061490832054 -348.629817804854 -0.081117594586 -348.641410804206 -0.011592999352 -348.644126546588 -0.002715742382 -348.646427762911 -0.002301216323 -348.646780645210 -0.000352882299 -348.646925054065 -0.000144408855 -348.646959820692 -0.000034766627 -348.646965913582 -0.000006092891 -348.646967684224 -0.000001770641 -348.646942592512 0.000025091712 -348.646942993524 -0.000000401012 -348.646943081609 -0.000000088085 -348.646943120428 -0.000000038819 -348.646943166472 -0.000000046044 -348.646943190179 -0.000000023707 -348.646943195782 -0.000000005604 -348.646943196399 -0.000000000617 -348.646943196550 -0.000000000151 -348.646943196593 -0.000000000043 -348.646943196603 -0.000000000009 -348.646943196608 -0.000000000006 -348.646943197 23 0.8126 3.450080791078e+02 -1.538988385994e+03 4.803330373696e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221156366 LenY= 3221123525 Requested convergence on RMS density matrix=1.00D-08 within 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. 0.8126 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -348.488814054999 -348.551987818942 -0.063173763943 -348.635536207908 -0.083548388966 -348.647299751181 -0.011763543273 -348.650097024888 -0.002797273707 -348.652501619268 -0.002404594380 -348.652862920023 -0.000361300755 -348.653003608761 -0.000140688738 -348.653039750878 -0.000036142118 -348.653046637117 -0.000006886238 -348.653048852544 -0.000002215427 -348.653044090551 0.000004761993 -348.653044542517 -0.000000451966 -348.653044708889 -0.000000166372 -348.653044787698 -0.000000078809 -348.653044910680 -0.000000122983 -348.653044945859 -0.000000035179 -348.653044951689 -0.000000005831 -348.653044952260 -0.000000000570 -348.653044952425 -0.000000000165 -348.653044952480 -0.000000000055 -348.653044952494 -0.000000000014 -348.653044952493 0.000000000001 -348.653044952 23 0.7846 3.450551408548e+02 -1.539188013225e+03 4.803951943049e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221156366 LenY= 3221123525 Requested convergence on RMS density matrix=1.00D-08 within 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. 0.7846 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -348.488507015003 -348.553617634253 -0.065110619250 -348.639972353963 -0.086354719710 -348.651913961618 -0.011941607655 -348.654801305599 -0.002887343981 -348.657310802373 -0.002509496775 -348.657685029543 -0.000374227170 -348.657821590164 -0.000136560621 -348.657860764094 -0.000039173930 -348.657869627280 -0.000008863186 -348.657872941139 -0.000003313859 -348.657874095841 -0.000001154702 -348.657871310086 0.000002785756 -348.657871598661 -0.000000288576 -348.657871615211 -0.000000016550 -348.657871625232 -0.000000010021 -348.657871627582 -0.000000002350 -348.657871628973 -0.000000001392 -348.657871630003 -0.000000001030 -348.657871630618 -0.000000000615 -348.657871630837 -0.000000000219 -348.657871630855 -0.000000000018 -348.657871630858 -0.000000000003 -348.657871631 23 0.7509 3.450997574301e+02 -1.539187192507e+03 4.803578829778e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221156366 LenY= 3221123525 Requested convergence on RMS density matrix=1.00D-08 within 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. 0.7509 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -348.486692464961 -348.553852085297 -0.067159620336 -348.643251878269 -0.089399792972 -348.655396590094 -0.012144711825 -348.658363917458 -0.002967327364 -348.660941449331 -0.002577531873 -348.661322953152 -0.000381503821 -348.661455344521 -0.000132391369 -348.661501253501 -0.000045908980 -348.661514114840 -0.000012861339 -348.661519638900 -0.000005524059 -348.661521705538 -0.000002066638 -348.661522435188 -0.000000729650 -348.661504606931 0.000017828257 -348.661504759629 -0.000000152698 -348.661504772479 -0.000000012851 -348.661504776673 -0.000000004194 -348.661504779553 -0.000000002880 -348.661504780953 -0.000000001399 -348.661504781902 -0.000000000949 -348.661504782284 -0.000000000382 -348.661504782376 -0.000000000092 -348.661504782400 -0.000000000024 -348.661504782408 -0.000000000007 -348.661504782411 -0.000000000003 -348.661504782 25 0.7032 3.451295943708e+02 -1.538775802629e+03 4.801247698901e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221156366 LenY= 3221123525 Requested convergence on RMS density matrix=1.00D-08 within 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. 0.7032 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -348.484567893571 -348.553549092544 -0.068981198973 -348.645915609977 -0.092366517433 -348.658259603517 -0.012343993540 -348.661287133884 -0.003027530367 -348.663885972851 -0.002598838967 -348.664278759908 -0.000392787057 -348.664410494941 -0.000131735032 -348.664470587534 -0.000060092593 -348.664492481303 -0.000021893769 -348.664502854008 -0.000010372705 -348.664506850542 -0.000003996534 -348.664508095939 -0.000001245397 -348.664484178800 0.000023917138 -348.664484385216 -0.000000206415 -348.664484418494 -0.000000033279 -348.664484431569 -0.000000013074 -348.664484444980 -0.000000013411 -348.664484453295 -0.000000008314 -348.664484459235 -0.000000005940 -348.664484460948 -0.000000001713 -348.664484461388 -0.000000000439 -348.664484461526 -0.000000000138 -348.664484461548 -0.000000000022 -348.664484461558 -0.000000000010 -348.664484461555 0.000000000003 -348.664484462 26 0.6423 3.451328233762e+02 -1.537925634381e+03 4.796900391625e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221156366 LenY= 3221123525 Requested convergence on RMS density matrix=1.00D-08 within 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. 0.6423 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -348.482480384892 -348.553059916911 -0.070579532019 -348.648268576761 -0.095208659850 -348.660815116171 -0.012546539409 -348.663904175638 -0.003089059467 -348.666517137136 -0.002612961499 -348.666931529101 -0.000414391964 -348.667068710268 -0.000137181168 -348.667150147381 -0.000081437113 -348.667186728704 -0.000036581322 -348.667204419771 -0.000017691067 -348.667211212844 -0.000006793073 -348.667213134475 -0.000001921630 -348.667213657763 -0.000000523288 -348.667195344306 0.000018313457 -348.667195489042 -0.000000144737 -348.667195500042 -0.000000011000 -348.667195502747 -0.000000002705 -348.667195504475 -0.000000001727 -348.667195505398 -0.000000000923 -348.667195506021 -0.000000000623 -348.667195506225 -0.000000000203 -348.667195506269 -0.000000000045 -348.667195506296 -0.000000000027 -348.667195506307 -0.000000000011 -348.667195506316 -0.000000000009 -348.667195506317 -0.000000000001 -348.667195506 27 0.5781 3.451238745897e+02 -1.536912727451e+03 4.791827237059e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221156366 LenY= 3221123525 Requested convergence on RMS density matrix=1.00D-08 within 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. 0.5781 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -348.480091643666 -348.552226343730 -0.072134700064 -348.650339054853 -0.098112711123 -348.663127071943 -0.012788017091 -348.666294652428 -0.003167580485 -348.668950507648 -0.002655855220 -348.669405238535 -0.000454730886 -348.669558841864 -0.000153603329 -348.669678243769 -0.000119401905 -348.669744105127 -0.000065861358 -348.669776280730 -0.000032175603 -348.669787193064 -0.000010912334 -348.669789494846 -0.000002301783 -348.669789975976 -0.000000481130 -348.669758726635 0.000031249341 -348.669758926535 -0.000000199900 -348.669758961802 -0.000000035267 -348.669758977098 -0.000000015296 -348.669758994923 -0.000000017825 -348.669759007881 -0.000000012958 -348.669759016386 -0.000000008504 -348.669759020073 -0.000000003687 -348.669759021735 -0.000000001663 -348.669759022454 -0.000000000719 -348.669759022622 -0.000000000169 -348.669759022684 -0.000000000061 -348.669759022694 -0.000000000010 -348.669759022697 -0.000000000003 -348.669759023 28 0.5041 3.451075701697e+02 -1.535886222620e+03 4.786733990501e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221156366 LenY= 3221123525 Requested convergence on RMS density matrix=1.00D-08 within 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. 0.5041 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -348.477444552723 -348.551156526364 -0.073711973641 -348.652207151004 -0.101050624640 -348.665259309837 -0.013052158833 -348.668520467974 -0.003261158137 -348.671250510911 -0.002730042938 -348.671757952005 -0.000507441094 -348.671932557214 -0.000174605210 -348.672090445815 -0.000157888600 -348.672184771593 -0.000094325778 -348.672228597046 -0.000043825453 -348.672245436486 -0.000016839440 -348.672250068296 -0.000004631810 -348.672251001314 -0.000000933018 -348.672218327055 0.000032674259 -348.672218472530 -0.000000145475 -348.672218500802 -0.000000028272 -348.672218512371 -0.000000011570 -348.672218524161 -0.000000011789 -348.672218528889 -0.000000004728 -348.672218530072 -0.000000001183 -348.672218530227 -0.000000000156 -348.672218530271 -0.000000000043 -348.672218530309 -0.000000000038 -348.672218530330 -0.000000000021 -348.672218530354 -0.000000000024 -348.672218530366 -0.000000000012 -348.672218530372 -0.000000000005 -348.672218530370 0.000000000002 -348.672218530 29 0.4270 3.450991928990e+02 -1.534934269053e+03 4.781975796903e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221156366 LenY= 3221123525 Requested convergence on RMS density matrix=1.00D-08 within 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. 0.4270 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -348.474144912070 -348.549511479333 -0.075366567263 -348.653806954172 -0.104295474839 -348.667139315758 -0.013332361586 -348.670505581843 -0.003366266085 -348.673320331474 -0.002814749631 -348.673893665553 -0.000573334079 -348.674104013066 -0.000210347513 -348.674324144160 -0.000220131094 -348.674476586108 -0.000152441948 -348.674548995388 -0.000072409280 -348.674573844313 -0.000024848925 -348.674580397299 -0.000006552986 -348.674581752797 -0.000001355498 -348.674550323960 0.000031428838 -348.674550512749 -0.000000188789 -348.674550565124 -0.000000052375 -348.674550588447 -0.000000023324 -348.674550617455 -0.000000029007 -348.674550630600 -0.000000013145 -348.674550635026 -0.000000004426 -348.674550636575 -0.000000001549 -348.674550638120 -0.000000001545 -348.674550639886 -0.000000001766 -348.674550641052 -0.000000001166 -348.674550641532 -0.000000000480 -348.674550641639 -0.000000000107 -348.674550641648 -0.000000000009 -348.674550641649 -0.000000000001 -348.674550642 29 0.3358 3.450732540263e+02 -1.534029596472e+03 4.777550675864e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221156366 LenY= 3221123525 Requested convergence on RMS density matrix=1.00D-08 within 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. 0.3358 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -348.470731874927 -348.547836643629 -0.077104768701 -348.655255121058 -0.107418477430 -348.668848490969 -0.013593369910 -348.672310569703 -0.003462078735 -348.675226525106 -0.002915955403 -348.675875761707 -0.000649236601 -348.676133207500 -0.000257445793 -348.676410640243 -0.000277432743 -348.676611212979 -0.000200572736 -348.676702469914 -0.000091256935 -348.676738495565 -0.000036025651 -348.676751458782 -0.000012963217 -348.676754660342 -0.000003201560 -348.676755632189 -0.000000971847 -348.676738676248 0.000016955940 -348.676738823843 -0.000000147595 -348.676738847042 -0.000000023199 -348.676738860066 -0.000000013025 -348.676738873190 -0.000000013124 -348.676738889481 -0.000000016291 -348.676738905275 -0.000000015793 -348.676738913082 -0.000000007807 -348.676738919344 -0.000000006262 -348.676738926313 -0.000000006969 -348.676738930061 -0.000000003748 -348.676738930804 -0.000000000742 -348.676738930857 -0.000000000053 -348.676738930863 -0.000000000006 -348.676738931 29 0.2555 3.450835323085e+02 -1.533277613526e+03 4.773701603871e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221156366 LenY= 3221123525 Requested convergence on RMS density matrix=1.00D-08 within 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. 0.2555 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -348.467052504211 -348.545808499315 -0.078755995104 -348.656575365196 -0.110766865881 -348.670426675170 -0.013851309974 -348.674013716835 -0.003587041665 -348.677049012336 -0.003035295501 -348.677781570639 -0.000732558303 -348.678116286214 -0.000334715576 -348.678458609858 -0.000342323644 -348.678732088568 -0.000273478710 -348.678861832378 -0.000129743810 -348.678924390575 -0.000062558197 -348.678953941677 -0.000029551103 -348.678964620894 -0.000010679217 -348.678968611103 -0.000003990209 -348.678969196119 -0.000000585017 -348.678954121798 0.000015074321 -348.678954254096 -0.000000132298 -348.678954277860 -0.000000023764 -348.678954290291 -0.000000012430 -348.678954307238 -0.000000016947 -348.678954323540 -0.000000016302 -348.678954360448 -0.000000036908 -348.678954423487 -0.000000063038 -348.678954478967 -0.000000055480 -348.678954497524 -0.000000018557 -348.678954499025 -0.000000001501 -348.678954499606 -0.000000000581 -348.678954499829 -0.000000000223 -348.678954499889 -0.000000000060 -348.678954499894 -0.000000000004 -348.678954499894 -0.000000000001 -348.678954500 32 0.1532 3.450475295254e+02 -1.532435095432e+03 4.769655106464e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221156366 LenY= 3221123525 Requested convergence on RMS density matrix=1.00D-08 within 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. 0.1532 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -348.462774986512 -348.543450308315 -0.080675321803 -348.657811076930 -0.114360768614 -348.671918782631 -0.014107705701 -348.675620176637 -0.003701394007 -348.678778936319 -0.003158759681 -348.679592214444 -0.000813278125 -348.680019715002 -0.000427500559 -348.680437072347 -0.000417357345 -348.680799059884 -0.000361987537 -348.680962329084 -0.000163269200 -348.681057254609 -0.000094925525 -348.681101884361 -0.000044629752 -348.681129056460 -0.000027172100 -348.681143598738 -0.000014542277 -348.681149940597 -0.000006341860 -348.681152717319 -0.000002776722 -348.681152894816 -0.000000177497 -348.681152964306 -0.000000069490 -348.681138272222 0.000014692084 -348.681138380740 -0.000000108517 -348.681138387229 -0.000000006489 -348.681138389524 -0.000000002295 -348.681138390882 -0.000000001358 -348.681138391927 -0.000000001045 -348.681138393200 -0.000000001273 -348.681138394280 -0.000000001080 -348.681138395285 -0.000000001005 -348.681138396491 -0.000000001206 -348.681138397913 -0.000000001422 -348.681138400617 -0.000000002704 -348.681138406372 -0.000000005755 -348.681138414243 -0.000000007871 -348.681138415979 -0.000000001736 -348.681138416034 -0.000000000055 -348.681138416035 -0.000000000000 -348.681138416038 -0.000000000003 -348.681138416 37 0.0504 3.450498706529e+02 -1.531805858753e+03 4.766464384552e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221156366 LenY= 3221123525 Requested convergence on RMS density matrix=1.00D-08 within 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. 0.0504 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -348.457884953301 -348.540592496748 -0.082707543447 -348.658761362647 -0.118168865899 -348.673136255266 -0.014374892619 -348.676970546323 -0.003834291057 -348.680268473604 -0.003297927281 -348.681170897449 -0.000902423845 -348.681717608276 -0.000546710827 -348.682227539418 -0.000509931142 -348.682696278287 -0.000468738869 -348.682902780851 -0.000206502565 -348.683023106560 -0.000120325709 -348.683113516271 -0.000090409710 -348.683157969077 -0.000044452806 -348.683202320091 -0.000044351014 -348.683211286609 -0.000008966518 -348.683218242695 -0.000006956086 -348.683219130082 -0.000000887388 -348.683219522470 -0.000000392388 -348.683219788717 -0.000000266247 -348.683207104022 0.000012684695 -348.683207197399 -0.000000093377 -348.683207202049 -0.000000004650 -348.683207204231 -0.000000002182 -348.683207205256 -0.000000001025 -348.683207206264 -0.000000001008 -348.683207207395 -0.000000001130 -348.683207208819 -0.000000001425 -348.683207210144 -0.000000001325 -348.683207215754 -0.000000005610 -348.683207226548 -0.000000010794 -348.683207236965 -0.000000010417 -348.683207253561 -0.000000016596 -348.683207263245 -0.000000009684 -348.683207263662 -0.000000000417 -348.683207263676 -0.000000000014 -348.683207263675 0.000000000001 -348.683207264 37 -0.0000 3.450462600758e+02 -1.531161016281e+03 4.763233273078e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221156366 LenY= 3221123525 Requested convergence on RMS density matrix=1.00D-08 within 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 -348.454954099188 -348.538991702133 -0.084037602945 -348.659924246153 -0.120932544020 -348.674469811203 -0.014545565050 -348.678383744768 -0.003913933565 -348.681768072693 -0.003384327925 -348.682729896441 -0.000961823748 -348.683346730601 -0.000616834160 -348.683910325053 -0.000563594451 -348.684413305918 -0.000502980865 -348.684676496955 -0.000263191038 -348.684809598810 -0.000133101855 -348.684926471819 -0.000116873009 -348.684972444390 -0.000045972571 -348.685019448184 -0.000047003795 -348.685028523805 -0.000009075621 -348.685030362337 -0.000001838532 -348.685031809878 -0.000001447541 -348.685031996191 -0.000000186312 -348.685032005172 -0.000000008981 -348.685032017690 -0.000000012518 -348.685032019519 -0.000000001828 -348.685032020337 -0.000000000819 -348.685032020754 -0.000000000416 -348.685032021005 -0.000000000251 -348.685032021243 -0.000000000238 -348.685032021541 -0.000000000298 -348.685032021956 -0.000000000415 -348.685032022255 -0.000000000298 -348.685032022887 -0.000000000632 -348.685032024447 -0.000000001560 -348.685032024997 -0.000000000549 -348.685032025023 -0.000000000027 -348.685032025025 -0.000000000002 -348.685032025 34 -0.0000 3.450382904389e+02 -1.530335369076e+03 4.759144975946e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221156366 LenY= 3221123525 Requested convergence on RMS density matrix=1.00D-08 within 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 -348.452607386065 -348.537857954275 -0.085250568210 -348.660870333101 -0.123012378826 -348.675618425253 -0.014748092152 -348.679621884576 -0.004003459323 -348.683104727076 -0.003482842500 -348.684112146409 -0.001007419333 -348.684760296081 -0.000648149673 -348.685369262160 -0.000608966078 -348.685913142311 -0.000543880151 -348.686229487013 -0.000316344702 -348.686370641118 -0.000141154105 -348.686493224328 -0.000122583210 -348.686556805257 -0.000063580929 -348.686583270520 -0.000026465263 -348.686589236010 -0.000005965490 -348.686593508046 -0.000004272036 -348.686593672422 -0.000000164376 -348.686593698872 -0.000000026450 -348.686593724552 -0.000000025679 -348.686593739483 -0.000000014931 -348.686593760267 -0.000000020784 -348.686593778853 -0.000000018586 -348.686593797386 -0.000000018534 -348.686593815280 -0.000000017894 -348.686593833816 -0.000000018536 -348.686593867193 -0.000000033377 -348.686593918430 -0.000000051237 -348.686593934723 -0.000000016294 -348.686593935668 -0.000000000945 -348.686593935685 -0.000000000017 -348.686593935684 0.000000000001 -348.686593935684 0.000000000001 -348.686593936 33 0.0000 3.450311296981e+02 -1.529427438136e+03 4.754625287996e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221156366 LenY= 3221123525 Requested convergence on RMS density matrix=1.00D-08 within 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 -348.451206687341 -348.537226827700 -0.086020140359 -348.662070336772 -0.124843509072 -348.676925755071 -0.014855418299 -348.680984798346 -0.004059043275 -348.684525579738 -0.003540781392 -348.685557792820 -0.001032213082 -348.686237654653 -0.000679861833 -348.686861749741 -0.000624095087 -348.687437823174 -0.000576073434 -348.687759473646 -0.000321650472 -348.687901543523 -0.000142069877 -348.688029554867 -0.000128011344 -348.688080768106 -0.000051213239 -348.688100628364 -0.000019860258 -348.688102736575 -0.000002108211 -348.688113404892 -0.000010668317 -348.688113528277 -0.000000123385 -348.688113545928 -0.000000017651 -348.688113557810 -0.000000011882 -348.688113566882 -0.000000009072 -348.688113576936 -0.000000010054 -348.688113583386 -0.000000006450 -348.688113587429 -0.000000004043 -348.688113590083 -0.000000002654 -348.688113592774 -0.000000002691 -348.688113598486 -0.000000005712 -348.688113609296 -0.000000010809 -348.688113614582 -0.000000005287 -348.688113615015 -0.000000000433 -348.688113615024 -0.000000000009 -348.688113615025 -0.000000000001 -348.688113615 32 0.0000 3.450204372842e+02 -1.528568331215e+03 4.750395872379e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221156366 LenY= 3221123525 Requested convergence on RMS density matrix=1.00D-08 within 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 -348.449564412140 -348.536528571507 -0.086964159366 -348.662941137064 -0.126412565558 -348.677961971751 -0.015020834686 -348.682096135328 -0.004134163578 -348.685704510915 -0.003608375587 -348.686755947221 -0.001051436306 -348.687447114992 -0.000691167771 -348.688128224169 -0.000681109178 -348.688711371556 -0.000583147386 -348.689064527870 -0.000353156314 -348.689206380142 -0.000141852272 -348.689338047358 -0.000131667216 -348.689395993479 -0.000057946122 -348.689409303945 -0.000013310466 -348.689412160287 -0.000002856342 -348.689412543859 -0.000000383572 -348.689421906476 -0.000009362617 -348.689422059460 -0.000000152984 -348.689422073229 -0.000000013769 -348.689422077875 -0.000000004647 -348.689422081118 -0.000000003242 -348.689422083220 -0.000000002102 -348.689422085468 -0.000000002248 -348.689422087451 -0.000000001983 -348.689422090072 -0.000000002621 -348.689422092381 -0.000000002309 -348.689422094281 -0.000000001900 -348.689422097522 -0.000000003241 -348.689422099469 -0.000000001947 -348.689422099739 -0.000000000270 -348.689422099753 -0.000000000014 -348.689422099748 0.000000000005 -348.689422100 33 0.0000 3.450127088677e+02 -1.527654326003e+03 4.745849178116e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221156366 LenY= 3221123525 Requested convergence on RMS density matrix=1.00D-08 within 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 -348.449229700778 -348.536614430187 -0.087384729409 -348.663961824240 -0.127347394053 -348.679065255342 -0.015103431102 -348.683226220337 -0.004160964995 -348.686862057351 -0.003635837014 -348.687934272202 -0.001072214851 -348.688652506219 -0.000718234018 -348.689329079123 -0.000676572904 -348.689930330321 -0.000601251198 -348.690290677215 -0.000360346895 -348.690435463516 -0.000144786301 -348.690552864042 -0.000117400527 -348.690591901840 -0.000039037798 -348.690608236976 -0.000016335136 -348.690610096851 -0.000001859875 -348.690610696536 -0.000000599685 -348.690625353396 -0.000014656860 -348.690625508028 -0.000000154632 -348.690625521814 -0.000000013785 -348.690625524971 -0.000000003158 -348.690625527381 -0.000000002410 -348.690625528596 -0.000000001215 -348.690625529862 -0.000000001265 -348.690625530964 -0.000000001103 -348.690625532484 -0.000000001520 -348.690625533729 -0.000000001245 -348.690625534626 -0.000000000898 -348.690625536182 -0.000000001556 -348.690625537262 -0.000000001079 -348.690625537460 -0.000000000198 -348.690625537469 -0.000000000010 -348.690625537468 0.000000000002 -348.690625537 33 -0.0000 3.450127173669e+02 -1.526780087719e+03 4.741477522430e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221156366 LenY= 3221123525 Requested convergence on RMS density matrix=1.00D-08 within 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 -348.448037407003 -348.536171626154 -0.088134219151 -348.664875171121 -0.128703544966 -348.680082142140 -0.015206971020 -348.684300211226 -0.004218069085 -348.687985319635 -0.003685108409 -348.689068808093 -0.001083488458 -348.689781218336 -0.000712410244 -348.690497226676 -0.000716008340 -348.691118143292 -0.000620916616 -348.691496221167 -0.000378077875 -348.691640899831 -0.000144678664 -348.691760813697 -0.000119913866 -348.691797825282 -0.000037011585 -348.691809801525 -0.000011976243 -348.691811470293 -0.000001668768 -348.691811988708 -0.000000518415 -348.691821973947 -0.000009985239 -348.691822061167 -0.000000087220 -348.691822065170 -0.000000004002 -348.691822066005 -0.000000000836 -348.691822066466 -0.000000000460 -348.691822066690 -0.000000000224 -348.691822066885 -0.000000000195 -348.691822067052 -0.000000000167 -348.691822067260 -0.000000000208 -348.691822067469 -0.000000000209 -348.691822067584 -0.000000000115 -348.691822067765 -0.000000000181 -348.691822067962 -0.000000000198 -348.691822068005 -0.000000000043 -348.691822068004 0.000000000001 -348.691822068 32 -0.0000 3.450004271766e+02 -1.525808343329e+03 4.736677935681e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221156366 LenY= 3221123525 Requested convergence on RMS density matrix=1.00D-08 within 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 -348.449131520080 -348.537227104493 -0.088095584414 -348.665841861060 -0.128614756567 -348.681075744106 -0.015233883046 -348.685308441739 -0.004232697633 -348.689009995765 -0.003701554026 -348.690107330876 -0.001097335111 -348.690838773971 -0.000731443095 -348.691539554375 -0.000700780403 -348.692153453012 -0.000613898637 -348.692524105902 -0.000370652890 -348.692671907006 -0.000147801104 -348.692795570004 -0.000123662998 -348.692831600339 -0.000036030335 -348.692842121746 -0.000010521407 -348.692843757516 -0.000001635770 -348.692844323058 -0.000000565542 -348.692849158999 -0.000004835941 -348.692849250065 -0.000000091066 -348.692849255055 -0.000000004990 -348.692849256074 -0.000000001018 -348.692849256644 -0.000000000571 -348.692849256872 -0.000000000227 -348.692849257052 -0.000000000180 -348.692849257165 -0.000000000113 -348.692849257329 -0.000000000164 -348.692849257469 -0.000000000140 -348.692849257539 -0.000000000070 -348.692849257645 -0.000000000106 -348.692849257795 -0.000000000150 -348.692849257869 -0.000000000075 -348.692849257878 -0.000000000008 -348.692849257877 0.000000000000 -348.692849258 33 -0.0000 3.450001050682e+02 -1.524788200336e+03 4.731565537161e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221156366 LenY= 3221123525 Requested convergence on RMS density matrix=1.00D-08 within 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 (Enter /u/local/apps/gaussian/G16_C02/g16_avx2/l716.exe) 0.000 0.000 0.000 0.000 0.000 0.000 94.118 0.997 100.167 1.238 9.023 69.064 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 C H H C H H H H C C C C H H C H H H H O 13 1 1 13 1 1 1 1 13 13 13 13 1 1 13 1 1 1 1 17 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00009 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00003 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00003 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 -0.000000 -0.000000 0.000000 -0.000000 0.000000 -0.000000 -0.000000 -0.000000 -0.000000 -0.000000 -0.000000 -0.000000 -0.000000 -0.000000 0.000000 0.000000 -0.000000 -0.000000 -0.000000 -0.000000 -0.000000 0.000000 -0.000000 0.000000 0.000000 -0.000000 -0.000000 -0.000000 -0.000000 -0.000000 -0.000000 -0.000000 0.000000 -0.000000 -0.000000 -0.000000 -0.000000 -0.000000 -0.000000 0.000000 0.000000 -0.000000 -0.000000 0.000000 -0.000000 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 0.000000 -0.000000 0.000000 0.000000 0.000000 0.000000 -0.000000 -0.000000 -0.000000 -0.000000 0.000000 0.000000 -0.000000 0.000000 -0.000000 -0.000000 -0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 -0.000000 -0.000000 0.000000 -0.000000 -0.000000 0.000000 0.000000 -0.000000 0.000000 -0.000000 0.000000 0.000000 0.000000 -0.000000 0.000000 -0.000000 -0.000000 0.000000 -0.000000 0.000000 0.000000 -0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 -0.000000 -0.000000 0.000000 0.000000 -0.000000 0.000000 -0.000000 -0.3913 -0.0882 0.916 -0.1393 0.9896 0.0358 0.9097 0.1136 0.3995 -0.0 -0.0 0.0 -0.0 -0.0 0.0 -0.0 -0.0 0.0 -0.0 -0.0 0.0 1 C 13 0.2244 0.7424 0.6313 -0.6186 -0.392 0.6809 0.7529 -0.5433 0.3713 -0.0 -0.0 0.0 -0.0 -0.0 0.0 -0.0 -0.0 0.0 -0.0 -0.0 0.0 2 H 1 0.1189 -0.5581 0.8212 -0.547 0.6534 0.5233 0.8286 0.5115 0.2276 -0.0 -0.0 0.0 -0.0 -0.0 0.0 -0.0 -0.0 0.0 -0.0 -0.0 0.0 3 H 1 -0.0454 0.8847 -0.4639 0.0228 0.4652 0.8849 0.9987 0.0296 -0.0413 -0.0 -0.0 0.0 -0.0 -0.0 0.0 -0.0 -0.0 0.0 -0.0 -0.0 0.0 4 C 13 -0.039 0.6971 0.7159 0.5304 -0.5928 0.6061 0.8469 0.4034 -0.3466 -0.0 -0.0 0.0 -0.0 -0.0 0.0 -0.0 -0.0 0.0 -0.0 -0.0 0.0 5 H 1 -0.0042 0.997 -0.0771 -0.4604 0.0665 0.8852 0.8877 0.0392 0.4588 -0.0 -0.0 0.0 -0.0 -0.0 0.0 -0.0 -0.0 0.0 -0.0 -0.0 0.0 6 H 1 -0.0839 -0.5425 0.8358 0.5107 0.6968 0.5036 0.8556 -0.4692 -0.2186 -0.0 -0.0 0.0 -0.0 -0.0 0.0 -0.0 -0.0 0.0 -0.0 -0.0 0.0 7 H 1 0.0725 0.9927 -0.0966 0.5279 0.044 0.8482 0.8462 -0.1125 -0.5209 -0.0 -0.0 0.0 -0.0 -0.0 0.0 -0.0 -0.0 0.0 -0.0 -0.0 0.0 8 H 1 -0.0904 -0.2347 0.9679 0.0439 0.97 0.2393 0.9949 -0.0641 0.0774 -0.0 -0.0 0.0 -0.0 -0.0 0.0 -0.0 -0.0 0.0 -0.0 -0.0 0.0 9 C 13 -0.3494 -0.3654 0.8628 0.7066 0.502 0.4987 -0.6153 0.7839 0.0828 -0.0 0.0 0.0 -0.0 0.0 0.0 -0.0 0.0 0.0 -0.0 0.0 0.0 10 C 13 0.4018 -0.2954 0.8668 0.9009 -0.042 -0.432 0.1641 0.9544 0.2493 -0.0 0.0 0.0 -0.0 0.0 0.0 -0.0 0.0 0.0 -0.0 0.0 0.0 11 C 13 -0.0416 0.9905 -0.1309 -0.2931 0.1131 0.9494 0.9552 0.0778 0.2856 -0.0 -0.0 0.0 -0.0 -0.0 0.0 -0.0 -0.0 0.0 -0.0 -0.0 0.0 12 C 13 0.6958 0.7181 0.0109 0.0611 -0.0743 0.9954 0.7156 -0.692 -0.0956 -0.0 -0.0 0.0 -0.0 -0.0 0.0 -0.0 -0.0 0.0 -0.0 -0.0 0.0 13 H 1 -0.6018 0.7626 0.2373 0.1135 -0.2124 0.9706 0.7905 0.611 0.0413 -0.0 -0.0 0.0 -0.0 -0.0 0.0 -0.0 -0.0 0.0 -0.0 -0.0 0.0 14 H 1 0.6663 0.7196 -0.1954 -0.1219 0.3637 0.9235 0.7356 -0.5915 0.3301 -0.0 0.0 0.0 -0.0 0.0 0.0 -0.0 0.0 0.0 -0.0 0.0 0.0 15 C 13 0.231 0.9593 -0.1625 0.9613 -0.2508 -0.1143 0.1504 0.1298 0.9801 -0.0 -0.0 0.0 -0.0 -0.0 0.0 -0.0 -0.0 0.0 -0.0 -0.0 0.0 16 H 1 -0.3092 -0.4692 0.8272 0.8778 0.1939 0.4381 -0.3659 0.8616 0.3519 -0.0 -0.0 0.0 -0.0 -0.0 0.0 -0.0 -0.0 0.0 -0.0 -0.0 0.0 17 H 1 -0.2921 0.5067 0.8112 -0.0431 0.8403 -0.5404 0.9554 0.1928 0.2236 -0.0 -0.0 0.0 -0.0 -0.0 0.0 -0.0 -0.0 0.0 -0.0 -0.0 0.0 18 H 1 0.7307 -0.676 0.0957 -0.1144 0.0169 0.9933 0.6731 0.7367 0.065 -0.0 0.0 0.0 -0.0 0.0 0.0 -0.0 0.0 0.0 -0.0 0.0 0.0 19 H 1 PT19672.900S Fri Jun 27 18:21:48 2025 -10.28031 -10.27589 -10.27194 -1.16783 -0.91168 -0.86240 -0.83351 -0.73740 -0.72940 -0.68908 -0.62494 -0.59707 -0.57011 -0.54001 -0.52418 -0.50873 -0.50824 -0.47837 -0.47455 -0.44508 -0.44205 -0.41091 -0.40878 -0.40412 -0.34064 -0.28372 0.01641 0.12842 0.14521 0.15536 0.16841 0.18683 0.19036 0.20298 0.21384 0.21672 0.22211 0.23108 0.23727 0.24860 0.26505 0.27939 0.31966 0.35022 0.36394 0.43582 0.44539 0.49047 0.49724 0.51075 0.51708 0.53362 0.55241 0.56543 0.56852 0.59217 0.60083 0.60648 0.64654 0.66706 0.69018 0.71002 0.71434 0.72689 0.72982 0.74126 0.74903 0.75458 0.75560 0.76925 0.77421 0.78239 0.78576 0.79762 0.80870 0.81748 0.82698 0.84144 0.87015 0.87835 0.89839 0.93034 0.99491 1.02967 1.04229 1.07311 1.10959 1.19016 1.20670 1.23846 1.29033 1.33852 1.37087 1.43227 1.45152 1.48133 1.49098 1.51365 1.58064 1.62585 1.63819 1.64824 1.68271 1.70864 1.75453 1.77932 1.79154 1.79892 1.83076 1.83926 1.87634 1.88012 1.88254 1.89048 1.89933 1.90852 1.91681 1.92225 1.92840 1.93956 1.94692 1.97635 1.99335 2.03879 2.05258 2.07871 2.09263 2.13557 2.13788 2.14770 2.16882 2.22353 2.26267 2.31239 2.32266 2.34117 2.40296 2.44521 2.47340 2.47907 2.50416 2.55316 2.56146 2.63866 2.65291 2.65516 2.67622 2.70047 2.74015 2.77477 2.85350 2.89583 2.93805 2.95724 2.96336 3.00010 3.05058 3.05378 3.05602 3.08593 3.11775 3.12890 3.14328 3.22560 3.27962 3.53705 3.60570 -19.29566 -10.35968 -10.35960 -10.31648 -10.31020 -10.28031 -10.27589 -10.27194 -1.16783 -0.91168 -0.86240 -0.83351 -0.73740 -0.72940 -0.68908 -0.62494 -0.59707 -0.57011 -0.54001 -0.52418 -0.50873 -0.50824 -0.47837 -0.47455 -0.44508 -0.44205 -0.41091 -0.40878 -0.40412 -0.34064 -0.28372 0.01641 0.12842 0.14521 0.15536 0.16841 0.18683 0.19036 0.20298 0.21384 0.21672 0.22211 0.23108 0.23727 0.24860 0.26505 0.27939 0.31966 0.35022 0.36394 0.43582 0.44539 0.49047 0.49724 0.51075 0.51708 0.53362 0.55241 0.56543 0.56852 0.59217 0.60083 0.60648 0.64654 0.66706 0.69018 0.71002 0.71434 0.72689 0.72982 0.74126 0.74903 0.75458 0.75560 0.76925 0.77421 0.78239 0.78576 0.79762 0.80870 0.81748 0.82698 0.84144 0.87015 0.87835 0.89839 0.93034 0.99491 1.02967 1.04229 1.07311 1.10959 1.19016 1.20670 1.23846 1.29033 1.33852 1.37087 1.43227 1.45152 1.48133 1.49098 1.51365 1.58064 1.62585 1.63819 1.64824 1.68271 1.70864 1.75453 1.77932 1.79154 1.79892 1.83076 1.83926 1.87634 1.88012 1.88254 1.89048 1.89933 1.90852 1.91681 1.92225 1.92840 1.93956 1.94692 1.97635 1.99335 2.03879 2.05258 2.07871 2.09263 2.13557 2.13788 2.14770 2.16882 2.22353 2.26267 2.31239 2.32266 2.34117 2.40296 2.44521 2.47340 2.47907 2.50416 2.55316 2.56146 2.63866 2.65291 2.65516 2.67622 2.70047 2.74015 2.77477 2.85350 2.89583 2.93805 2.95724 2.96336 3.00010 3.05058 3.05378 3.05602 3.08593 3.11775 3.12890 3.14328 3.22560 3.27962 3.53705 3.60570 -6.31143811e-01 3.64455218e-01 -9.80417872e-02 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'] -348.611701 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 -0.08115 -0.08012 -0.07892 -0.07772 -0.07641 -0.07489 -0.07333 -0.07151 -0.06944 -0.06725 -0.06504 -0.06285 -0.06052 -0.05806 -0.05549 -0.05278 -0.04980 -0.04617 -0.04134 -0.03524 -0.02812 -0.02044 -0.01289 -0.00629 -0.00168 0.00000 -0.00170 -0.00645 -0.01335 -0.02136 -0.02964 -0.03753 -0.04463 -0.05070 -0.05568 -0.05969 -0.06291 -0.06555 -0.06775 -0.06963 -0.07127 -0.07268 -0.07391 -0.07503 -0.07593 -0.07687 -0.07769 -0.07834 -0.07891 -0.07949 -0.07997 -6.31303 -6.06160 -5.81455 -5.56602 -5.31543 -5.06606 -4.81422 -4.56108 -4.30759 -4.05465 -3.80241 -3.54926 -3.29583 -3.04216 -2.78858 -2.53525 -2.28261 -2.02970 -1.77615 -1.52244 -1.26869 -1.01494 -0.76120 -0.50753 -0.25385 0.00000 0.25385 0.50753 0.76122 1.01496 1.26871 1.52247 1.77621 2.02992 2.28356 2.53709 2.79053 3.04387 3.29730 3.55076 3.80439 4.05752 4.30930 4.55955 4.81127 5.05682 5.30656 5.55818 5.80437 6.04852 6.29817 -1.6042 0.9264 -0.2492 1.8691 -48.9215 -49.6949 -50.0531 -3.6721 -0.2063 2.1221 0.6350 -0.1384 -0.4966 -3.6721 -0.2063 2.1221 -48.4144 -6.6975 0.0476 -3.3930 4.1818 1.2199 -8.2581 -3.3227 -0.3156 -0.2361 -1793.1437 -295.0901 -98.6879 -2.8578 -3.3696 -3.6652 8.4070 -2.0795 -1.5038 -351.3009 -307.5306 -65.6855 0.8184 -1.7968 2.8508