Gaussian 16 27-Jun-2025 Gaussian 16 7-Dec-2021 ES64L-G16RevC.02 24 24 (5D, 7F) def2SVP 124.0957 0 1 AuxInfo=1/0/N:1;2;3;4;13;14;15;17;19;24;5;6;7;8;9;10;11;12;16;18;20;21;22;23/rA:24nC0C0C0C0H0H0H0H0H0H0H0H0C0C0C0H0C0H0C0H0H0H0H0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.5132,-.4816,.3364;-3.3932,-.7314,.4264;-3.4613,.6276,-.2397;-1.9887,.6004,-.6555;-1.3038,-1.5073,.0276;-1.4142,-.2307,1.3964;-3.7724,-.8538,1.4479;-3.6421,-1.5874,-.2132;-4.1951,.7329,-1.0539;-3.6553,1.4258,.4929;-1.8499,.2371,-1.6853;-1.4389,1.5488,-.5669;.4441,-.1839,.1954;1.2224,-1.1994,-.2959;.9572,1.0681,.4268;.8524,-2.1275,-.7375;2.3471,1.2883,-.1101;.46,1.8139,1.0549;3.1718,.0377,.2119;2.8345,2.1658,.3401;2.3354,1.4482,-1.2037;3.2938,-.0455,1.3073;4.1717,.0788,-.2431;2.5758,-1.1567,-.2672; /u/local/apps/gaussian/G16_C02/g16_avx2/g16 /u/local/apps/gaussian/G16_C02/g16_avx2/l1.exe "/work/9649573.1.houk_pod_xgold.q/Gau-12815.inp" -scrdir="/work/9649573.1.houk_pod_xgold.q/" nproc=12 mem=24GB #p uwb97xd guess=(mix,always) def2svp irc=(LQA,calcfc,maxpoints=25) 1/10=4,18=10,26=3,38=1,42=25,44=3,45=2,172=1/1,23 2/12=2,17=6,18=5,29=1,40=1/2 3/5=43,7=101,11=2,25=1,30=1,71=2,74=-58,116=2,140=1/1,2,3 4/13=-1/1 5/5=2,38=5/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1,13=1/2 6/7=2,8=2,9=2,10=2,28=1/1 7/10=1,25=1/1,2,3,16 1/10=4,18=10,26=3,42=25,44=3,45=2/23(2) 2/29=1/2 99/5=20/99 2/29=1/2 3/5=43,7=101,11=2,25=1,30=1,71=2,74=-58,116=2,140=1/1,2,3 4/13=-1/1 5/5=2,38=5/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1,13=1/2 7/10=1,25=1/1,2,3,16 1/18=10,26=3,42=25,44=3,45=2/23(-8) 2/29=1/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/5=20,9=1/99 C-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 21 22 23 24 12 12 12 12 1 1 1 1 1 1 1 1 12 12 12 1 12 1 12 1 1 1 1 16 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 0 0 0 0 1 1 1 1 1 1 1 1 0 0 0 1 0 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 -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 24 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. -10.30061 -10.29623 -10.29144 -10.29020 -10.28867 -1.15130 -0.92283 -0.89027 -0.85399 -0.76948 -0.73996 -0.72266 -0.70803 -0.63871 -0.60939 -0.58787 -0.57150 -0.55212 -0.54905 -0.52105 -0.49845 -0.48910 -0.47279 -0.47047 -0.46765 -0.45129 -0.41766 -0.41241 -0.40349 -0.39883 -0.36709 -0.32103 -0.24223 0.01735 0.13197 0.14070 0.14903 0.16686 0.16871 0.18022 0.18765 0.20069 0.20885 0.21209 0.21661 0.22721 0.23474 0.24005 0.24783 0.25879 0.28268 0.29102 0.29813 0.31825 0.34095 0.37101 0.38650 0.43732 0.45755 0.47727 0.49261 0.50790 0.52033 0.52346 0.55695 0.56056 0.57591 0.57860 0.60985 0.61264 0.61582 0.64683 0.65925 0.67060 0.67483 0.69430 0.71009 0.71600 0.72480 0.73228 0.73412 0.74110 0.74617 0.75253 0.75914 0.76662 0.77306 0.77716 0.77944 0.79065 0.79554 0.80164 0.81204 0.81521 0.83032 0.84065 0.86674 0.89921 0.91285 0.93401 0.96830 0.99701 1.03973 1.05222 1.08106 1.11209 1.15528 1.18879 1.24522 1.27322 1.29805 1.31999 1.33818 1.36408 1.40546 1.42257 1.44001 1.46076 1.49481 1.51284 1.52621 1.55641 1.62511 1.64035 1.66294 1.70730 1.74530 1.75557 1.76899 1.78376 1.79520 1.80985 1.82170 1.82663 1.83794 1.85086 1.85490 1.87516 1.87898 1.88357 1.90179 1.90689 1.91787 1.93328 1.93911 1.94485 1.95825 1.96015 1.97677 1.99426 2.02334 2.02770 2.04335 2.07216 2.08140 2.11644 2.12391 2.14040 2.15750 2.17715 2.21146 2.22170 2.26721 2.28052 2.29673 2.31170 2.34970 2.36581 2.40832 2.41272 2.43083 2.44508 2.46644 2.47787 2.52113 2.52876 2.55595 2.60802 2.61971 2.63796 2.68551 2.73069 2.75675 2.77727 2.79580 2.86462 2.88425 2.90438 2.92003 2.92758 2.96918 2.97196 2.98858 3.00744 3.03514 3.06907 3.09153 3.10544 3.13029 3.15303 3.16952 3.22572 3.27940 3.56719 3.63555 -19.28223 -10.34909 -10.34254 -10.31742 -10.30200 -10.29552 -10.29516 -10.29301 -10.29070 -10.28091 -1.15702 -0.91689 -0.89331 -0.85557 -0.76616 -0.73141 -0.72401 -0.71634 -0.63331 -0.61435 -0.58878 -0.57006 -0.55405 -0.54383 -0.52155 -0.50261 -0.48695 -0.47659 -0.46712 -0.46529 -0.45297 -0.42798 -0.41015 -0.40174 -0.39902 -0.34148 -0.33446 -0.23459 0.00984 0.13258 0.13469 0.14862 0.16436 0.17106 0.17926 0.18704 0.20007 0.21165 0.21494 0.21646 0.23009 0.23675 0.24237 0.24780 0.25955 0.28087 0.29136 0.29763 0.32175 0.33851 0.36812 0.38912 0.43727 0.45817 0.48058 0.49220 0.50769 0.51967 0.52303 0.55859 0.56083 0.57343 0.58868 0.60150 0.61123 0.61531 0.65193 0.66339 0.66618 0.66877 0.69396 0.71066 0.71733 0.72038 0.73192 0.73369 0.74370 0.74599 0.75146 0.75902 0.76709 0.77437 0.77721 0.78221 0.79345 0.79952 0.80388 0.81036 0.81611 0.83117 0.84069 0.86304 0.90207 0.91643 0.93793 0.97005 1.00097 1.04151 1.05147 1.07929 1.11217 1.15207 1.19267 1.24517 1.27118 1.30635 1.32328 1.33641 1.36300 1.40635 1.42512 1.43696 1.46308 1.49430 1.51295 1.52659 1.55410 1.62321 1.63895 1.66749 1.71210 1.74730 1.75643 1.77065 1.78558 1.79586 1.80818 1.81922 1.82677 1.83864 1.85049 1.85668 1.87616 1.87989 1.88782 1.90339 1.90517 1.91671 1.93017 1.94108 1.94599 1.95798 1.96022 1.97681 1.99414 2.01982 2.02882 2.03868 2.06895 2.08793 2.10978 2.11823 2.14212 2.16342 2.18512 2.20719 2.22540 2.26854 2.28089 2.29508 2.31301 2.34238 2.36480 2.40661 2.41487 2.43053 2.44321 2.47367 2.48135 2.52683 2.53409 2.55505 2.60978 2.61902 2.63490 2.68886 2.72929 2.75821 2.77925 2.80058 2.86267 2.88430 2.90505 2.92373 2.92810 2.96445 2.97241 2.98975 3.01035 3.04024 3.06731 3.09113 3.10695 3.13125 3.14808 3.16715 3.22914 3.27507 3.56595 3.63337 -0.2235 0.9689 0.1606 1.0073 -60.0049 -61.6024 -61.8503 4.4705 1.0012 1.5242 1.1476 -0.4499 -0.6978 4.4705 1.0012 1.5242 30.4934 -4.5114 -1.1033 0.1726 12.9496 2.1849 1.0500 -0.7400 -0.7504 -2.2154 -2218.0299 -386.4230 -158.3670 24.5875 12.4784 -0.5612 12.8518 -4.7522 1.0692 -454.1008 -388.9905 -92.5171 1.2457 1.6139 -2.1967 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 124.0957 AuxInfo=1/0/N:1;2;3;4;13;14;15;17;19;24;5;6;7;8;9;10;11;12;16;18;20;21;22;23/rA:24nC0C0C0C0H0H0H0H0H0H0H0H0C0C0C0H0C0H0C0H0H0H0H0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.1292,-.312,.3252;-3.9274,-.7467,.3957;-3.4584,.5556,-.1644;-1.9889,.5214,-.6314;-1.3897,-1.3794,.2187;-1.3916,-.0476,1.3618;-4.1074,-.8821,1.4634;-4.0361,-1.6233,-.2517;-4.1012,.8678,-1.0107;-3.5652,1.3361,.6071;-1.9137,.0973,-1.6474;-1.6014,1.5513,-.6982;.3495,-.121,.1539;1.1508,-1.1788,-.2531;.9229,1.1308,.3629;.7616,-2.1625,-.5281;2.3519,1.3187,-.0285;.3234,1.9736,.696;3.1167,.0273,.2324;2.8343,2.1374,.5282;2.428,1.5817,-1.1016;3.1997,-.1358,1.3231;4.1304,.0574,-.1893;2.4909,-1.1093,-.3433; 0.000000 2.832648 0.000000 2.533248 1.493260 0.000000 1.532565 2.533952 1.542232 0.000000 1.103891 2.621413 2.858419 2.166784 0.000000 1.101502 2.802261 2.639091 2.157193 1.755136 0.000000 3.238818 1.091189 2.266749 3.293327 3.030252 2.842946 0.000000 3.240690 1.095164 2.255903 2.989117 2.698902 3.475580 1.869772 0.000000 3.465455 2.148210 1.107667 2.173867 3.730134 3.716037 3.030420 2.604984 0.000000 2.954638 2.124654 1.102664 2.163871 3.501153 2.684957 2.438842 3.117309 1.767453 0.000000 2.161969 2.990253 2.189766 1.103507 2.436741 3.057600 3.930449 3.068030 2.405026 3.056911 0.000000 2.177667 3.447925 2.173661 1.102417 3.078103 2.616158 4.107852 4.025585 2.610397 2.367899 1.764213 0.000000 1.500781 4.329180 3.880547 2.549013 2.147665 2.120295 4.707178 4.653419 4.705607 4.201590 2.900759 2.707112 0.000000 2.506842 5.137714 4.925467 3.590474 2.591715 3.217347 5.539220 5.205880 5.687362 5.413454 3.600507 3.902002 1.388042 0.000000 2.508887 5.201164 4.450213 3.136676 3.416197 2.782710 5.528749 5.705660 5.215155 4.499445 3.627096 2.770312 1.392718 2.401190 0.000000 2.779932 4.984529 5.032799 3.844461 2.408166 3.561072 5.414155 4.835832 5.750079 5.679012 3.676601 4.405133 2.191544 1.093092 3.415587 0.000000 3.860432 6.623935 5.861769 4.454464 4.619629 4.220638 6.985156 7.036480 6.543043 5.951215 4.723191 4.016359 2.473065 2.780407 1.493522 3.859767 0.000000 2.733451 5.055701 4.129499 3.036055 3.795458 2.733127 5.326949 5.730717 4.869591 3.941538 3.743854 2.413881 2.163791 3.394535 1.086551 4.335686 2.251355 0.000000 4.260448 7.088385 6.608142 5.201662 4.720847 4.648189 7.384410 7.356666 7.372226 6.819169 5.370594 5.044631 2.772291 2.356896 2.459158 3.304514 1.523368 3.435894 0.000000 4.663759 7.352358 6.525306 5.217252 5.505117 4.829871 7.627568 7.871061 7.216779 6.449995 5.607040 4.639268 3.378625 3.800223 2.166570 4.888885 1.101266 2.521839 2.149366 0.000000 4.275017 6.932168 6.048175 4.566671 5.008606 4.828289 7.440500 7.264876 6.568774 6.236888 4.620792 4.049617 2.965781 3.157703 2.147881 4.138181 1.107503 2.795399 2.160977 1.769228 0.000000 4.445944 7.213140 6.857140 5.583328 4.881481 4.592308 7.346457 7.553085 7.730274 6.960122 5.918186 5.475572 3.080738 2.787502 2.776695 3.671324 2.158910 3.621587 1.105907 2.435716 3.069864 0.000000 5.297683 8.119015 7.605180 6.152834 5.718656 5.736723 8.454362 8.337911 8.312150 7.841724 6.217681 5.945092 3.800728 3.226540 3.427172 4.048676 2.186286 4.353049 1.098402 2.553632 2.460454 1.786295 0.000000 3.766659 6.470874 6.180387 4.776051 3.930339 4.371301 6.844914 6.547777 6.914474 6.599973 4.749406 4.893970 2.410313 1.344892 2.824109 2.033116 2.452312 3.909283 1.419505 3.379160 2.796463 2.055993 2.018232 0.000000 3.6111579 0.5995643 0.5430542 Grimme-D2 -0.0147040664 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= 220 220 220 220 220 MxSgAt= 24 MxSgA2= 24. 0 forward 124.0957 0 1 AuxInfo=1/0/N:1;2;3;4;13;14;15;17;19;24;5;6;7;8;9;10;11;12;16;18;20;21;22;23/rA:24nC0C0C0C0H0H0H0H0H0H0H0H0C0C0C0H0C0H0C0H0H0H0H0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.5132,-.4816,.3364;-3.3932,-.7314,.4264;-3.4613,.6276,-.2397;-1.9887,.6004,-.6555;-1.3038,-1.5073,.0276;-1.4142,-.2307,1.3964;-3.7724,-.8538,1.4479;-3.6421,-1.5874,-.2132;-4.1951,.7329,-1.0539;-3.6553,1.4258,.4929;-1.8499,.2371,-1.6853;-1.4389,1.5488,-.5669;.4441,-.1839,.1954;1.2224,-1.1994,-.2959;.9572,1.0681,.4268;.8524,-2.1275,-.7375;2.3471,1.2883,-.1101;.46,1.8139,1.0549;3.1718,.0377,.2119;2.8345,2.1658,.3401;2.3354,1.4482,-1.2037;3.2938,-.0455,1.3073;4.1717,.0788,-.2431;2.5758,-1.1567,-.2672; 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 124.0957 AuxInfo=1/0/N:1;2;3;4;13;14;15;17;19;24;5;6;7;8;9;10;11;12;16;18;20;21;22;23/rA:24nC0C0C0C0H0H0H0H0H0H0H0H0C0C0C0H0C0H0C0H0H0H0H0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.5132,-.4816,.3364;-3.3932,-.7314,.4264;-3.4613,.6276,-.2397;-1.9887,.6004,-.6555;-1.3038,-1.5073,.0276;-1.4142,-.2307,1.3964;-3.7724,-.8538,1.4479;-3.6421,-1.5874,-.2132;-4.1951,.7329,-1.0539;-3.6553,1.4258,.4929;-1.8499,.2371,-1.6853;-1.4389,1.5488,-.5669;.4441,-.1839,.1954;1.2224,-1.1994,-.2959;.9572,1.0681,.4268;.8524,-2.1275,-.7375;2.3471,1.2883,-.1101;.46,1.8139,1.0549;3.1718,.0377,.2119;2.8345,2.1658,.3401;2.3354,1.4482,-1.2037;3.2938,-.0455,1.3073;4.1717,.0788,-.2431;2.5758,-1.1567,-.2672; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 24 24 24 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 -0.0146908996 1 forward 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 124.0957 AuxInfo=1/0/N:1;2;3;4;13;14;15;17;19;24;5;6;7;8;9;10;11;12;16;18;20;21;22;23/rA:24nC0C0C0C0H0H0H0H0H0H0H0H0C0C0C0H0C0H0C0H0H0H0H0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.5973,-.4663,.3425;-3.4311,-.7088,.4293;-3.5142,.6514,-.2382;-2.0411,.6241,-.6539;-1.3325,-1.478,.0258;-1.4463,-.2032,1.3951;-3.8253,-.8307,1.4466;-3.6958,-1.5616,-.21;-4.25,.7563,-1.0506;-3.7082,1.449,.4952;-1.9022,.26,-1.6835;-1.4886,1.5708,-.5651;.4039,-.16,.1984;1.1705,-1.1771,-.2941;.9046,1.0907,.4292;.7994,-2.1018,-.7421;2.2945,1.3111,-.109;.4119,1.8312,1.0676;3.1191,.0599,.2145;2.7813,2.1884,.3423;2.2842,1.471,-1.2023;3.2412,-.0228,1.3098;4.1188,.1012,-.2408;2.5239,-1.1352,-.2635; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 24 24 24 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 -0.0146765800 2 forward 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 124.0957 AuxInfo=1/0/N:1;2;3;4;13;14;15;17;19;24;5;6;7;8;9;10;11;12;16;18;20;21;22;23/rA:24nC0C0C0C0H0H0H0H0H0H0H0H0C0C0C0H0C0H0C0H0H0H0H0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.6289,-.4732,.3461;-3.4169,-.7084,.4296;-3.5147,.6529,-.2392;-2.0409,.6254,-.6549;-1.3109,-1.4684,.0221;-1.4274,-.1982,1.3886;-3.8249,-.83,1.4426;-3.6964,-1.558,-.2094;-4.2523,.7571,-1.0499;-3.7085,1.45,.4949;-1.9022,.2608,-1.6844;-1.4859,1.5704,-.5657;.4165,-.1582,.1988;1.1713,-1.177,-.295;.9046,1.0911,.429;.7988,-2.0979,-.75;2.2944,1.3118,-.1106;.4168,1.8258,1.0783;3.1188,.0599,.2144;2.7807,2.1889,.3417;2.2856,1.4716,-1.2036;3.2411,-.0222,1.3097;4.1184,.1014,-.2411;2.5245,-1.136,-.2622; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 24 24 24 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 -0.0146619414 3 forward 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 124.0957 AuxInfo=1/0/N:1;2;3;4;13;14;15;17;19;24;5;6;7;8;9;10;11;12;16;18;20;21;22;23/rA:24nC0C0C0C0H0H0H0H0H0H0H0H0C0C0C0H0C0H0C0H0H0H0H0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.6608,-.4801,.3495;-3.403,-.708,.4299;-3.5153,.6543,-.2402;-2.0407,.6265,-.6559;-1.294,-1.4562,.0196;-1.4124,-.194,1.3792;-3.8233,-.8296,1.4388;-3.6958,-1.5541,-.2087;-4.2546,.7572,-1.0492;-3.709,1.451,.4945;-1.9021,.2617,-1.6854;-1.4833,1.5695,-.5653;.4293,-.1565,.1995;1.1724,-1.177,-.2962;.9049,1.0918,.429;.7983,-2.0932,-.7592;2.2943,1.3127,-.1125;.4225,1.8198,1.09;3.1186,.06,.2143;2.7802,2.1894,.341;2.287,1.4724,-1.2051;3.241,-.0214,1.3096;4.118,.1015,-.2414;2.5253,-1.137,-.2607; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 24 24 24 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 -0.0146477199 4 forward 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 124.0957 AuxInfo=1/0/N:1;2;3;4;13;14;15;17;19;24;5;6;7;8;9;10;11;12;16;18;20;21;22;23/rA:24nC0C0C0C0H0H0H0H0H0H0H0H0C0C0C0H0C0H0C0H0H0H0H0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.6929,-.487,.3528;-3.3896,-.7075,.4303;-3.5161,.6559,-.2411;-2.0405,.6275,-.6568;-1.282,-1.4436,.0182;-1.4018,-.1903,1.3686;-3.8202,-.8294,1.4352;-3.6942,-1.5503,-.2081;-4.2572,.7567,-1.0485;-3.7095,1.4521,.4941;-1.9021,.2629,-1.6864;-1.4806,1.5681,-.5638;.4423,-.1549,.2003;1.1739,-1.177,-.2977;.9056,1.0928,.4291;.7979,-2.0878,-.7697;2.2944,1.3137,-.1146;.4289,1.8132,1.1026;3.1184,.0601,.2142;2.7801,2.19,.3399;2.2885,1.4733,-1.207;3.2408,-.0203,1.3095;4.1176,.1016,-.2418;2.5264,-1.1383,-.2591; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 24 24 24 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 -0.0146340630 5 forward 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 124.0957 AuxInfo=1/0/N:1;2;3;4;13;14;15;17;19;24;5;6;7;8;9;10;11;12;16;18;20;21;22;23/rA:24nC0C0C0C0H0H0H0H0H0H0H0H0C0C0C0H0C0H0C0H0H0H0H0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.725,-.4938,.3559;-3.3768,-.7069,.4307;-3.5173,.6577,-.2421;-2.0406,.6281,-.6578;-1.2754,-1.4316,.0181;-1.3967,-.1874,1.3575;-3.8157,-.8298,1.4321;-3.6917,-1.5464,-.2076;-4.2604,.7555,-1.0476;-3.7104,1.4535,.4936;-1.902,.2643,-1.6877;-1.4777,1.566,-.5608;.4554,-.1534,.2016;1.176,-1.1771,-.2996;.9068,1.0942,.4295;.7977,-2.0813,-.782;2.2947,1.315,-.117;.4365,1.8061,1.1166;3.1182,.0604,.214;2.7806,2.1907,.3382;2.2898,1.4743,-1.2092;3.2405,-.0186,1.3094;4.1173,.1015,-.2422;2.5279,-1.1399,-.2571; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 24 24 24 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 -0.0146205596 6 forward 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 124.0957 AuxInfo=1/0/N:1;2;3;4;13;14;15;17;19;24;5;6;7;8;9;10;11;12;16;18;20;21;22;23/rA:24nC0C0C0C0H0H0H0H0H0H0H0H0C0C0C0H0C0H0C0H0H0H0H0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.757,-.5006,.3587;-3.3656,-.7063,.4311;-3.519,.6596,-.2431;-2.0412,.6284,-.6587;-1.2746,-1.4211,.0196;-1.3975,-.1852,1.3467;-3.8102,-.8309,1.4298;-3.6888,-1.5426,-.2074;-4.2645,.7538,-1.0467;-3.7118,1.4552,.4929;-1.902,.266,-1.689;-1.4745,1.5629,-.5561;.4692,-.152,.2033;1.1788,-1.177,-.3022;.9087,1.0959,.4302;.7977,-2.0733,-.7972;2.2952,1.3166,-.1201;.446,1.7978,1.1329;3.1181,.0608,.2137;2.7819,2.1917,.3356;2.2911,1.4755,-1.2121;3.2401,-.0163,1.3092;4.1171,.1014,-.2425;2.5299,-1.142,-.2547; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 24 24 24 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 -0.0146058126 7 forward 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 124.0957 AuxInfo=1/0/N:1;2;3;4;13;14;15;17;19;24;5;6;7;8;9;10;11;12;16;18;20;21;22;23/rA:24nC0C0C0C0H0H0H0H0H0H0H0H0C0C0C0H0C0H0C0H0H0H0H0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.7878,-.5071,.3611;-3.3579,-.7056,.4314;-3.5217,.6617,-.2441;-2.0427,.6281,-.6595;-1.2796,-1.4134,.0232;-1.4045,-.1834,1.3369;-3.8047,-.833,1.4284;-3.687,-1.5389,-.2077;-4.2696,.7518,-1.0457;-3.7139,1.4574,.4918;-1.9021,.2684,-1.6906;-1.4712,1.5584,-.5492;.4841,-.1506,.2058;1.1826,-1.1764,-.3057;.9115,1.0978,.4315;.7984,-2.0624,-.8171;2.2961,1.3187,-.1241;.4591,1.7877,1.1532;3.1182,.0614,.2132;2.7843,2.193,.3316;2.2923,1.4768,-1.216;3.2395,-.0126,1.3089;4.1173,.1013,-.2428;2.5329,-1.145,-.2513; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 24 24 24 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 -0.0145870288 8 forward 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 124.0957 AuxInfo=1/0/N:1;2;3;4;13;14;15;17;19;24;5;6;7;8;9;10;11;12;16;18;20;21;22;23/rA:24nC0C0C0C0H0H0H0H0H0H0H0H0C0C0C0H0C0H0C0H0H0H0H0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.815,-.5132,.3628;-3.3568,-.7049,.4315;-3.5259,.664,-.2452;-2.0454,.6268,-.66;-1.2887,-1.4097,.0292;-1.4169,-.1818,1.3291;-3.8022,-.8358,1.4281;-3.6891,-1.5355,-.2089;-4.2762,.7503,-1.045;-3.7174,1.4606,.49;-1.9027,.2715,-1.6924;-1.4683,1.5522,-.54;.5003,-.1494,.2093;1.1877,-1.1749,-.3108;.9158,1.0997,.4339;.8002,-2.047,-.8441;2.2976,1.3214,-.1298;.4776,1.7747,1.1793;3.1188,.0624,.2124;2.7882,2.1949,.3248;2.293,1.478,-1.2217;3.239,-.0066,1.3083;4.1181,.1009,-.2432;2.5372,-1.149,-.2465; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 24 24 24 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 -0.0145640542 9 forward 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 124.0957 AuxInfo=1/0/N:1;2;3;4;13;14;15;17;19;24;5;6;7;8;9;10;11;12;16;18;20;21;22;23/rA:24nC0C0C0C0H0H0H0H0H0H0H0H0C0C0C0H0C0H0C0H0H0H0H0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.8358,-.5183,.3637;-3.3638,-.7043,.4313;-3.5318,.6664,-.2463;-2.0496,.6246,-.6601;-1.3003,-1.4113,.0365;-1.4315,-.181,1.3253;-3.8075,-.8382,1.4283;-3.6982,-1.5326,-.2109;-4.2829,.7508,-1.0454;-3.7221,1.4643,.4878;-1.9044,.2744,-1.6939;-1.4676,1.5454,-.5302;.517,-.1484,.2136;1.1938,-1.1717,-.3176;.9215,1.1007,.4378;.8037,-2.0276,-.8752;2.2997,1.3242,-.137;.5005,1.7603,1.207;3.1204,.0639,.2111;2.7934,2.1973,.3153;2.2924,1.4783,-1.229;3.2392,.0016,1.3075;4.12,.1003,-.2438;2.5426,-1.1538,-.2401; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 24 24 24 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 -0.0145388398 10 forward 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 124.0957 AuxInfo=1/0/N:1;2;3;4;13;14;15;17;19;24;5;6;7;8;9;10;11;12;16;18;20;21;22;23/rA:24nC0C0C0C0H0H0H0H0H0H0H0H0C0C0C0H0C0H0C0H0H0H0H0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.852,-.5229,.3644;-3.3749,-.7036,.4307;-3.5385,.6687,-.2473;-2.0548,.6219,-.6595;-1.3117,-1.4162,.0429;-1.4459,-.1826,1.3248;-3.819,-.8385,1.4276;-3.712,-1.5299,-.2131;-4.2888,.7537,-1.0469;-3.7272,1.4677,.4858;-1.9075,.276,-1.6945;-1.4693,1.5391,-.5224;.533,-.1477,.2178;1.2003,-1.1669,-.3253;.9281,1.1003,.4431;.8086,-2.0066,-.9056;2.3021,1.3266,-.145;.5244,1.7466,1.2319;3.123,.0658,.2094;2.7987,2.1999,.3039;2.2902,1.4771,-1.237;3.2409,.011,1.3061;4.1228,.0997,-.2452;2.5484,-1.1586,-.2326; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 24 24 24 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 -0.0145122486 11 forward 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 124.0957 AuxInfo=1/0/N:1;2;3;4;13;14;15;17;19;24;5;6;7;8;9;10;11;12;16;18;20;21;22;23/rA:24nC0C0C0C0H0H0H0H0H0H0H0H0C0C0C0H0C0H0C0H0H0H0H0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.8656,-.5273,.365;-3.3875,-.7027,.4296;-3.5455,.6708,-.2484;-2.0606,.6189,-.6585;-1.3225,-1.421,.0476;-1.4586,-.1856,1.3252;-3.8324,-.8373,1.4262;-3.727,-1.5269,-.2152;-4.2946,.7577,-1.0491;-3.7327,1.4709,.484;-1.9119,.2763,-1.6944;-1.4719,1.5333,-.5162;.5477,-.1471,.2216;1.2068,-1.1612,-.3331;.9352,1.0991,.4492;.8144,-1.984,-.937;2.3044,1.3285,-.1532;.5494,1.7323,1.2577;3.1264,.0678,.2075;2.8038,2.2028,.2908;2.2866,1.4744,-1.2454;3.2445,.0213,1.3044;4.126,.0989,-.2479;2.5541,-1.163,-.2243; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 24 24 24 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 -0.0144856240 12 forward 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 124.0957 AuxInfo=1/0/N:1;2;3;4;13;14;15;17;19;24;5;6;7;8;9;10;11;12;16;18;20;21;22;23/rA:24nC0C0C0C0H0H0H0H0H0H0H0H0C0C0C0H0C0H0C0H0H0H0H0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.8787,-.5317,.3659;-3.4001,-.7016,.4284;-3.5526,.673,-.2496;-2.0667,.616,-.6573;-1.3349,-1.4261,.0515;-1.4714,-.19,1.3261;-3.8478,-.8352,1.4242;-3.7433,-1.5241,-.2175;-4.3,.7624,-1.0516;-3.7384,1.4737,.4824;-1.9172,.2756,-1.6938;-1.4755,1.528,-.5112;.5617,-.1466,.2247;1.2134,-1.155,-.3412;.9428,1.097,.4563;.8215,-1.9613,-.9666;2.3067,1.3298,-.1614;.5735,1.7194,1.2792;3.1306,.07,.2052;2.8091,2.206,.2761;2.2811,1.47,-1.2539;3.2504,.0322,1.3021;4.1294,.0982,-.2521;2.5596,-1.1671,-.2156; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 24 24 24 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 -0.0144505565 13 forward 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 124.0957 AuxInfo=1/0/N:1;2;3;4;13;14;15;17;19;24;5;6;7;8;9;10;11;12;16;18;20;21;22;23/rA:24nC0C0C0C0H0H0H0H0H0H0H0H0C0C0C0H0C0H0C0H0H0H0H0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.8921,-.5366,.367;-3.415,-.7004,.4268;-3.5605,.6754,-.251;-2.0737,.6127,-.6558;-1.3455,-1.432,.0545;-1.4837,-.1952,1.3278;-3.8651,-.8322,1.4217;-3.7606,-1.521,-.2199;-4.3057,.7681,-1.0547;-3.7449,1.4766,.4809;-1.9238,.2733,-1.6925;-1.4791,1.5223,-.5071;.5713,-.1464,.2276;1.2218,-1.1511,-.35;.9529,1.0974,.4649;.8296,-1.9454,-.9877;2.3103,1.3301,-.1677;.5922,1.7139,1.2937;3.1367,.0725,.2025;2.8173,2.2095,.2579;2.2711,1.4619,-1.2612;3.2594,.0438,1.2993;4.1344,.098,-.2575;2.5662,-1.17,-.208; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 24 24 24 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 -0.0144124184 14 forward 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 124.0957 AuxInfo=1/0/N:1;2;3;4;13;14;15;17;19;24;5;6;7;8;9;10;11;12;16;18;20;21;22;23/rA:24nC0C0C0C0H0H0H0H0H0H0H0H0C0C0C0H0C0H0C0H0H0H0H0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.9058,-.5414,.3682;-3.4299,-.6991,.4251;-3.5687,.6778,-.2525;-2.0811,.609,-.6541;-1.3622,-1.4372,.0575;-1.4979,-.2006,1.3289;-3.8828,-.8292,1.419;-3.7786,-1.5177,-.2226;-4.3119,.7736,-1.0578;-3.7517,1.4795,.4793;-1.9309,.2703,-1.6911;-1.4825,1.5158,-.5033;.5801,-.1457,.2295;1.2304,-1.1458,-.3564;.9634,1.0957,.4724;.8387,-1.93,-1.0087;2.3144,1.3298,-.1735;.6111,1.7074,1.311;3.144,.0751,.1995;2.8255,2.2126,.24;2.2623,1.4529,-1.2672;3.2707,.0532,1.2958;4.1399,.0982,-.2644;2.5728,-1.1719,-.2011; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 24 24 24 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 -0.0143725727 15 forward 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 124.0957 AuxInfo=1/0/N:1;2;3;4;13;14;15;17;19;24;5;6;7;8;9;10;11;12;16;18;20;21;22;23/rA:24nC0C0C0C0H0H0H0H0H0H0H0H0C0C0C0H0C0H0C0H0H0H0H0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.921,-.5467,.3697;-3.4455,-.6977,.4233;-3.5772,.6805,-.2539;-2.0887,.6053,-.6524;-1.3687,-1.4421,.059;-1.5095,-.2065,1.3299;-3.902,-.8261,1.4159;-3.7971,-1.5143,-.2256;-4.3178,.7799,-1.0611;-3.7588,1.4826,.4777;-1.9386,.267,-1.6895;-1.4867,1.5095,-.4998;.5876,-.1451,.2313;1.2387,-1.1409,-.3629;.9747,1.094,.481;.8493,-1.9199,-1.0202;2.3194,1.3293,-.1783;.624,1.7072,1.314;3.1523,.0775,.1964;2.8343,2.2157,.2226;2.2544,1.4433,-1.2724;3.2847,.0618,1.2921;4.1459,.0989,-.2728;2.5799,-1.1729,-.195; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 24 24 24 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 -0.0143265103 16 forward 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 124.0957 AuxInfo=1/0/N:1;2;3;4;13;14;15;17;19;24;5;6;7;8;9;10;11;12;16;18;20;21;22;23/rA:24nC0C0C0C0H0H0H0H0H0H0H0H0C0C0C0H0C0H0C0H0H0H0H0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.9319,-.5507,.3705;-3.4616,-.6965,.4215;-3.5858,.6828,-.2555;-2.0968,.6012,-.6507;-1.3928,-1.4467,.0625;-1.5235,-.2106,1.3307;-3.9208,-.8228,1.4125;-3.8161,-1.5099,-.2292;-4.3251,.7854,-1.064;-3.7666,1.4856,.4757;-1.9472,.2627,-1.6878;-1.4896,1.5016,-.4959;.5932,-.1453,.2326;1.2473,-1.1363,-.3664;.9853,1.0926,.4865;.8602,-1.9057,-1.041;2.3244,1.3286,-.1826;.6479,1.6983,1.3432;3.1611,.0798,.1933;2.843,2.219,.2043;2.2478,1.4325,-1.2768;3.3021,.0702,1.2878;4.1514,.0998,-.2834;2.5864,-1.1731,-.1894; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 24 24 24 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 -0.0142897362 17 forward 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 124.0957 AuxInfo=1/0/N:1;2;3;4;13;14;15;17;19;24;5;6;7;8;9;10;11;12;16;18;20;21;22;23/rA:24nC0C0C0C0H0H0H0H0H0H0H0H0C0C0C0H0C0H0C0H0H0H0H0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.9504,-.5566,.3726;-3.4736,-.695,.4196;-3.5933,.6855,-.2569;-2.1037,.5982,-.6494;-1.4044,-1.4561,.0651;-1.5438,-.2197,1.3345;-3.9404,-.82,1.4093;-3.834,-1.5073,-.2318;-4.3292,.7918,-1.0676;-3.7727,1.4881,.4747;-1.9544,.2591,-1.6862;-1.495,1.4971,-.494;.5998,-.1436,.2343;1.2546,-1.1324,-.3715;.9963,1.0895,.4952;.8705,-1.9025,-1.0401;2.3302,1.3279,-.1855;.6516,1.7047,1.3229;3.1704,.0821,.1898;2.8508,2.2213,.1915;2.2424,1.4242,-1.2796;3.3188,.0757,1.2835;4.1576,.1011,-.2934;2.5934,-1.1726,-.1855; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 24 24 24 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 -0.0142414470 18 forward 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 124.0957 AuxInfo=1/0/N:1;2;3;4;13;14;15;17;19;24;5;6;7;8;9;10;11;12;16;18;20;21;22;23/rA:24nC0C0C0C0H0H0H0H0H0H0H0H0C0C0C0H0C0H0C0H0H0H0H0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.9596,-.5606,.3732;-3.4941,-.6936,.4171;-3.6021,.6879,-.258;-2.1116,.5934,-.6471;-1.4031,-1.4569,.0644;-1.5451,-.2233,1.3343;-3.9597,-.8166,1.4048;-3.8525,-1.5018,-.2366;-4.3366,.799,-1.0702;-3.7804,1.4917,.473;-1.9638,.2541,-1.6842;-1.497,1.4884,-.4902;.6046,-.1443,.2353;1.2627,-1.1285,-.3724;1.0062,1.0891,.4989;.8808,-1.8914,-1.0568;2.3359,1.3272,-.1883;.6733,1.698,1.3516;3.1799,.084,.1864;2.859,2.2242,.1768;2.2397,1.4152,-1.2825;3.3404,.0819,1.2782;4.1625,.1026,-.3072;2.5999,-1.1722,-.181; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 24 24 24 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 -0.0141982780 19 forward 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 124.0957 AuxInfo=1/0/N:1;2;3;4;13;14;15;17;19;24;5;6;7;8;9;10;11;12;16;18;20;21;22;23/rA:24nC0C0C0C0H0H0H0H0H0H0H0H0C0C0C0H0C0H0C0H0H0H0H0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.976,-.5657,.375;-3.5048,-.6924,.4148;-3.6101,.6908,-.2598;-2.1198,.5902,-.6459;-1.4469,-1.4672,.0711;-1.5753,-.2314,1.3394;-3.9783,-.8146,1.4015;-3.8711,-1.499,-.2405;-4.3419,.8049,-1.0734;-3.7863,1.4936,.4725;-1.9713,.2496,-1.6824;-1.5018,1.4825,-.4881;.6104,-.1435,.2371;1.2706,-1.1252,-.3753;1.0167,1.0868,.5048;.8906,-1.889,-1.0537;2.3424,1.3269,-.1908;.6845,1.6974,1.3521;3.1898,.0863,.1821;2.8659,2.2255,.1682;2.2382,1.4105,-1.2838;3.3578,.0865,1.2727;4.1685,.1037,-.3186;2.6072,-1.1711,-.1777; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 24 24 24 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 -0.0141557535 20 forward 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 124.0957 AuxInfo=1/0/N:1;2;3;4;13;14;15;17;19;24;5;6;7;8;9;10;11;12;16;18;20;21;22;23/rA:24nC0C0C0C0H0H0H0H0H0H0H0H0C0C0C0H0C0H0C0H0H0H0H0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.9921,-.5705,.3767;-3.5234,-.6906,.4126;-3.6189,.6933,-.2612;-2.1276,.5855,-.6444;-1.4388,-1.4702,.0712;-1.5787,-.2341,1.339;-3.994,-.8123,1.3987;-3.8843,-1.4958,-.2438;-4.3487,.8108,-1.0762;-3.7923,1.4968,.4711;-1.9788,.2449,-1.681;-1.5053,1.4751,-.4864;.6164,-.1424,.2387;1.2784,-1.1227,-.3757;1.0276,1.0848,.5102;.8981,-1.8821,-1.0654;2.3493,1.3269,-.1931;.6979,1.6937,1.3562;3.1998,.0883,.1777;2.8725,2.2272,.1619;2.2387,1.4088,-1.2858;3.374,.091,1.2673;4.1749,.1045,-.3295;2.6143,-1.1703,-.1748; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 24 24 24 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 -0.0141026348 21 forward 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 124.0957 AuxInfo=1/0/N:1;2;3;4;13;14;15;17;19;24;5;6;7;8;9;10;11;12;16;18;20;21;22;23/rA:24nC0C0C0C0H0H0H0H0H0H0H0H0C0C0C0H0C0H0C0H0H0H0H0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.0053,-.5749,.3777;-3.5397,-.6895,.4104;-3.6283,.696,-.2625;-2.1369,.5813,-.6428;-1.4595,-1.4749,.0736;-1.5981,-.241,1.3406;-4.0192,-.8097,1.3941;-3.9077,-1.4918,-.2489;-4.3559,.818,-1.0789;-3.7996,1.4997,.4701;-1.9888,.2397,-1.6792;-1.5104,1.4678,-.4837;.622,-.1431,.2402;1.2864,-1.1199,-.377;1.0386,1.0843,.5139;.9087,-1.8839,-1.053;2.3569,1.3273,-.1942;.7141,1.6916,1.3685;3.2102,.0901,.1732;2.8818,2.2291,.1557;2.2397,1.4068,-1.2866;3.3934,.0949,1.2614;4.1815,.1058,-.3416;2.622,-1.1691,-.1725; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 24 24 24 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 -0.0140573761 22 forward 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 124.0957 AuxInfo=1/0/N:1;2;3;4;13;14;15;17;19;24;5;6;7;8;9;10;11;12;16;18;20;21;22;23/rA:24nC0C0C0C0H0H0H0H0H0H0H0H0C0C0C0H0C0H0C0H0H0H0H0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.0215,-.5793,.3794;-3.5558,-.6881,.4077;-3.6374,.6985,-.2639;-2.1459,.5772,-.6417;-1.4798,-1.4809,.0777;-1.6124,-.2439,1.3431;-4.0337,-.8075,1.3908;-3.922,-1.4884,-.2526;-4.363,.8244,-1.0814;-3.8064,1.5018,.4695;-1.9982,.2343,-1.6777;-1.5153,1.4607,-.4823;.6281,-.1417,.2427;1.2948,-1.119,-.3746;1.0495,1.0818,.5185;.915,-1.8773,-1.074;2.3645,1.3278,-.1955;.7243,1.6922,1.3629;3.2206,.0921,.1687;2.8895,2.2303,.1515;2.2421,1.4067,-1.287;3.412,.0982,1.2553;4.1879,.107,-.3536;2.6296,-1.1677,-.171; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 24 24 24 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 -0.0140059698 23 forward 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 124.0957 AuxInfo=1/0/N:1;2;3;4;13;14;15;17;19;24;5;6;7;8;9;10;11;12;16;18;20;21;22;23/rA:24nC0C0C0C0H0H0H0H0H0H0H0H0C0C0C0H0C0H0C0H0H0H0H0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.0379,-.5841,.3812;-3.5709,-.6867,.4054;-3.646,.701,-.2652;-2.1542,.573,-.6407;-1.4877,-1.4869,.0804;-1.6319,-.2502,1.3449;-4.0547,-.8054,1.3867;-3.9396,-1.4848,-.2571;-4.3698,.8312,-1.0838;-3.8131,1.5043,.4688;-2.008,.2285,-1.6763;-1.5195,1.4536,-.4812;.6344,-.1418,.2449;1.3017,-1.1158,-.3772;1.0593,1.0816,.521;.9265,-1.8815,-1.0487;2.3722,1.3285,-.1963;.741,1.6889,1.3794;3.2307,.0936,.1643;2.8976,2.2312,.1494;2.2468,1.4075,-1.2873;3.4313,.1007,1.2492;4.194,.1082,-.3658;2.6372,-1.167,-.1692; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 24 24 24 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 -0.0139581628 24 forward 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 124.0957 AuxInfo=1/0/N:1;2;3;4;13;14;15;17;19;24;5;6;7;8;9;10;11;12;16;18;20;21;22;23/rA:24nC0C0C0C0H0H0H0H0H0H0H0H0C0C0C0H0C0H0C0H0H0H0H0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.05,-.5875,.3818;-3.5888,-.6857,.4027;-3.6553,.7034,-.2663;-2.1635,.5686,-.6394;-1.5084,-1.4913,.0832;-1.6439,-.2532,1.3471;-4.0775,-.8039,1.3816;-3.9607,-1.4803,-.2631;-4.3774,.8378,-1.0857;-3.8194,1.5067,.4684;-2.0178,.2233,-1.675;-1.5241,1.4461,-.4799;.6401,-.1416,.2465;1.3102,-1.1159,-.3723;1.0704,1.0807,.526;.9314,-1.8813,-1.058;2.3801,1.3296,-.1968;.7502,1.6896,1.375;3.2407,.0953,.1592;2.9067,2.2332,.1459;2.2489,1.4082,-1.2878;3.4485,.1031,1.2425;4.2,.1094,-.3776;2.6447,-1.1652,-.1695; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 24 24 24 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 -0.0139079173 25 forward 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 124.0957 AuxInfo=1/0/N:1;2;3;4;13;14;15;17;19;24;5;6;7;8;9;10;11;12;16;18;20;21;22;23/rA:24nC0C0C0C0H0H0H0H0H0H0H0H0C0C0C0H0C0H0C0H0H0H0H0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.0688,-.5924,.384;-3.6031,-.6841,.3999;-3.6647,.706,-.2677;-2.1729,.5645,-.6387;-1.5215,-1.4963,.0859;-1.662,-.2587,1.3486;-4.0913,-.8019,1.3782;-3.9726,-1.4774,-.2668;-4.3846,.8448,-1.088;-3.8257,1.5087,.4683;-2.0277,.2172,-1.6736;-1.5298,1.4391,-.4795;.6472,-.1402,.251;1.3174,-1.1141,-.3731;1.0803,1.0791,.5277;.9397,-1.8802,-1.053;2.3883,1.3304,-.1977;.7658,1.6869,1.384;3.2512,.0969,.1547;2.9138,2.2339,.1452;2.254,1.4107,-1.2873;3.4654,.1054,1.2368;4.2071,.1105,-.388;2.6532,-1.1645,-.1682; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 24 24 24 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 -0.0147158915 1 reverse 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 124.0957 AuxInfo=1/0/N:1;2;3;4;13;14;15;17;19;24;5;6;7;8;9;10;11;12;16;18;20;21;22;23/rA:24nC0C0C0C0H0H0H0H0H0H0H0H0C0C0C0H0C0H0C0H0H0H0H0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.5342,-.4525,.3354;-3.4603,-.7096,.4287;-3.5133,.6482,-.236;-2.0413,.6211,-.6518;-1.3802,-1.4921,.0346;-1.4872,-.2138,1.403;-3.8247,-.8324,1.4545;-3.6934,-1.5687,-.2111;-4.2452,.754,-1.052;-3.7074,1.4471,.4959;-1.9026,.2586,-1.6819;-1.4944,1.5713,-.5634;.3793,-.1634,.1976;1.1692,-1.1772,-.2925;.9048,1.09,.4296;.8005,-2.1088,-.7278;2.2947,1.3098,-.106;.403,1.8411,1.0474;3.1195,.0599,.2146;2.7827,2.1876,.3432;2.2816,1.4698,-1.2;3.2414,-.0237,1.31;4.1196,.1008,-.2403;2.5227,-1.1338,-.2658; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 24 24 24 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 -0.0147258941 2 reverse 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 124.0957 AuxInfo=1/0/N:1;2;3;4;13;14;15;17;19;24;5;6;7;8;9;10;11;12;16;18;20;21;22;23/rA:24nC0C0C0C0H0H0H0H0H0H0H0H0C0C0C0H0C0H0C0H0H0H0H0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.5028,-.4456,.3318;-3.4754,-.71,.4284;-3.5128,.6465,-.2347;-2.0411,.6194,-.6506;-1.4045,-1.496,.0395;-1.5076,-.219,1.4042;-3.8242,-.8332,1.4584;-3.692,-1.5721,-.2115;-4.2424,.7526,-1.0528;-3.707,1.4461,.4962;-1.9028,.2581,-1.6812;-1.4977,1.5716,-.5625;.3674,-.165,.1972;1.1685,-1.1772,-.2917;.9048,1.0896,.4298;.8011,-2.1119,-.7211;2.2948,1.3092,-.1046;.3988,1.8458,1.0376;3.1197,.06,.2147;2.7833,2.1872,.3436;2.2804,1.4693,-1.1989;3.2415,-.0242,1.3101;4.1199,.1005,-.2401;2.522,-1.1331,-.2668; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 24 24 24 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 -0.0147342080 3 reverse 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 124.0957 AuxInfo=1/0/N:1;2;3;4;13;14;15;17;19;24;5;6;7;8;9;10;11;12;16;18;20;21;22;23/rA:24nC0C0C0C0H0H0H0H0H0H0H0H0C0C0C0H0C0H0C0H0H0H0H0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.4713,-.4387,.3281;-3.4911,-.7105,.4282;-3.5122,.6445,-.2333;-2.0405,.6176,-.6494;-1.4273,-1.4955,.0445;-1.526,-.2236,1.4019;-3.824,-.8342,1.4623;-3.6908,-1.5757,-.2118;-4.2391,.7514,-1.0539;-3.7065,1.4452,.4965;-1.9032,.2579,-1.6807;-1.5015,1.5723,-.5621;.356,-.1665,.1968;1.1676,-1.1772,-.2908;.9046,1.0889,.43;.8016,-2.1149,-.7148;2.2949,1.3085,-.1032;.3948,1.8503,1.0277;3.1199,.06,.2147;2.7837,2.1867,.3442;2.2792,1.4688,-1.1977;3.2416,-.0248,1.3101;4.1202,.1003,-.2399;2.5212,-1.1324,-.2679; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 24 24 24 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 -0.0147418645 4 reverse 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 124.0957 AuxInfo=1/0/N:1;2;3;4;13;14;15;17;19;24;5;6;7;8;9;10;11;12;16;18;20;21;22;23/rA:24nC0C0C0C0H0H0H0H0H0H0H0H0C0C0C0H0C0H0C0H0H0H0H0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.4397,-.4316,.3243;-3.5074,-.7111,.4281;-3.5114,.6423,-.2317;-2.0394,.6158,-.648;-1.4471,-1.492,.0491;-1.5414,-.2273,1.3973;-3.8243,-.8352,1.4662;-3.6901,-1.5793,-.2118;-4.2351,.7505,-1.0551;-3.7059,1.4441,.4968;-1.9035,.2579,-1.6804;-1.5058,1.5735,-.5624;.345,-.1679,.1964;1.1665,-1.1771,-.2899;.9041,1.0881,.4303;.8021,-2.1179,-.7085;2.2948,1.3077,-.1018;.3909,1.8548,1.0178;3.1201,.06,.2149;2.7837,2.1862,.345;2.2782,1.4683,-1.1965;3.2418,-.0256,1.3101;4.1203,.1,-.2398;2.5202,-1.1316,-.2689; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 24 24 24 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 -0.0147499176 5 reverse 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 124.0957 AuxInfo=1/0/N:1;2;3;4;13;14;15;17;19;24;5;6;7;8;9;10;11;12;16;18;20;21;22;23/rA:24nC0C0C0C0H0H0H0H0H0H0H0H0C0C0C0H0C0H0C0H0H0H0H0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.4083,-.4244,.3205;-3.5242,-.7118,.428;-3.5104,.6397,-.2299;-2.0379,.6138,-.6466;-1.4631,-1.4858,.0531;-1.553,-.2297,1.391;-3.8251,-.8363,1.4702;-3.6898,-1.5831,-.2116;-4.2304,.75,-1.0566;-3.7052,1.4429,.497;-1.904,.2581,-1.6801;-1.5107,1.5754,-.5635;.3345,-.1692,.1958;1.165,-1.177,-.2888;.9033,1.087,.4304;.8025,-2.1208,-.7021;2.2947,1.3069,-.1004;.387,1.8593,1.0077;3.1203,.0601,.215;2.7833,2.1856,.3461;2.2772,1.4677,-1.1951;3.2421,-.0265,1.3101;4.1205,.0997,-.2398;2.519,-1.1307,-.2699; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 24 24 24 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 -0.0147593325 6 reverse 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 124.0957 AuxInfo=1/0/N:1;2;3;4;13;14;15;17;19;24;5;6;7;8;9;10;11;12;16;18;20;21;22;23/rA:24nC0C0C0C0H0H0H0H0H0H0H0H0C0C0C0H0C0H0C0H0H0H0H0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.377,-.4169,.3165;-3.5417,-.7126,.428;-3.5091,.6369,-.228;-2.0359,.6119,-.6451;-1.4748,-1.4775,.0563;-1.5602,-.2306,1.3832;-3.8263,-.8376,1.4742;-3.69,-1.5871,-.211;-4.2249,.7498,-1.0583;-3.7044,1.4415,.4973;-1.9044,.2585,-1.6799;-1.5163,1.5779,-.5654;.3246,-.1704,.1951;1.1632,-1.1768,-.2876;.9022,1.0857,.4306;.8026,-2.1237,-.6956;2.2944,1.3059,-.0989;.3829,1.8637,.9971;3.1205,.0601,.2152;2.7825,2.185,.3474;2.2762,1.4672,-1.1937;3.2424,-.0277,1.3101;4.1205,.0994,-.24;2.5174,-1.1296,-.2709; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 24 24 24 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 -0.0147709172 7 reverse 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 124.0957 AuxInfo=1/0/N:1;2;3;4;13;14;15;17;19;24;5;6;7;8;9;10;11;12;16;18;20;21;22;23/rA:24nC0C0C0C0H0H0H0H0H0H0H0H0C0C0C0H0C0H0C0H0H0H0H0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.3462,-.4092,.3123;-3.5599,-.7136,.428;-3.5075,.6337,-.2259;-2.0332,.6099,-.6435;-1.482,-1.4677,.0586;-1.5629,-.2299,1.3747;-3.8277,-.8389,1.4783;-3.6906,-1.5913,-.21;-4.2184,.75,-1.0602;-3.7033,1.4397,.4978;-1.9049,.259,-1.6798;-1.5225,1.5811,-.5681;.3157,-.1714,.1942;1.1609,-1.1767,-.2862;.9007,1.0841,.4307;.8024,-2.1267,-.6888;2.2939,1.3047,-.0972;.3784,1.8681,.986;3.1206,.06,.2154;2.7812,2.1842,.3491;2.2754,1.4667,-1.192;3.2429,-.029,1.3101;4.1204,.099,-.2402;2.5155,-1.1284,-.272; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 24 24 24 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 -0.0147852046 8 reverse 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 124.0957 AuxInfo=1/0/N:1;2;3;4;13;14;15;17;19;24;5;6;7;8;9;10;11;12;16;18;20;21;22;23/rA:24nC0C0C0C0H0H0H0H0H0H0H0H0C0C0C0H0C0H0C0H0H0H0H0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.316,-.4012,.3079;-3.5791,-.7147,.4281;-3.5054,.63,-.2235;-2.0299,.6079,-.6419;-1.4845,-1.4567,.0601;-1.5608,-.2276,1.3658;-3.8294,-.8403,1.4824;-3.6916,-1.5958,-.2085;-4.2109,.7505,-1.0622;-3.7019,1.4376,.4984;-1.9053,.2594,-1.6796;-1.5293,1.585,-.5716;.308,-.1721,.193;1.1584,-1.1766,-.2846;.899,1.0825,.4306;.8019,-2.1297,-.6815;2.2933,1.3035,-.0954;.3734,1.8725,.9741;3.1206,.0598,.2156;2.7794,2.1834,.3512;2.2745,1.4662,-1.1902;3.2434,-.0306,1.3102;4.1201,.0985,-.2406;2.5133,-1.1271,-.2731; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 24 24 24 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 -0.0148024211 9 reverse 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 124.0957 AuxInfo=1/0/N:1;2;3;4;13;14;15;17;19;24;5;6;7;8;9;10;11;12;16;18;20;21;22;23/rA:24nC0C0C0C0H0H0H0H0H0H0H0H0C0C0C0H0C0H0C0H0H0H0H0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.287,-.3929,.3034;-3.5995,-.7161,.4283;-3.5029,.6259,-.2209;-2.0258,.606,-.6402;-1.4823,-1.4452,.0607;-1.554,-.2235,1.357;-3.8312,-.8417,1.4867;-3.6933,-1.6008,-.2064;-4.2021,.7513,-1.0643;-3.6999,1.4349,.4993;-1.9054,.2596,-1.6794;-1.5367,1.5894,-.5758;.3021,-.1724,.1914;1.1556,-1.1766,-.2828;.8971,1.0807,.4305;.8007,-2.1328,-.6736;2.2924,1.3021,-.0933;.3676,1.8768,.9612;3.1205,.0596,.2159;2.7772,2.1825,.3538;2.2738,1.4657,-1.188;3.2442,-.0327,1.3102;4.1196,.098,-.2413;2.5105,-1.1255,-.2744; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 24 24 24 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 -0.0148221939 10 reverse 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 124.0957 AuxInfo=1/0/N:1;2;3;4;13;14;15;17;19;24;5;6;7;8;9;10;11;12;16;18;20;21;22;23/rA:24nC0C0C0C0H0H0H0H0H0H0H0H0C0C0C0H0C0H0C0H0H0H0H0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.2599,-.3844,.2987;-3.6215,-.7178,.4285;-3.4996,.6212,-.218;-2.0208,.6041,-.6386;-1.4761,-1.4338,.0608;-1.5429,-.2176,1.3488;-3.8334,-.8432,1.4911;-3.696,-1.6062,-.2036;-4.1918,.7526,-1.0666;-3.6972,1.4315,.5006;-1.9051,.2596,-1.679;-1.5443,1.5943,-.5806;.2987,-.1721,.1893;1.1527,-1.1768,-.2808;.8953,1.0792,.4302;.7986,-2.1361,-.6649;2.2913,1.3006,-.0908;.3607,1.8811,.9468;3.1202,.0592,.2162;2.7746,2.1814,.3571;2.2731,1.4654,-1.1855;3.245,-.0352,1.3102;4.1187,.0973,-.2422;2.5073,-1.1239,-.2758; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 24 24 24 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 -0.0148435354 11 reverse 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 124.0957 AuxInfo=1/0/N:1;2;3;4;13;14;15;17;19;24;5;6;7;8;9;10;11;12;16;18;20;21;22;23/rA:24nC0C0C0C0H0H0H0H0H0H0H0H0C0C0C0H0C0H0C0H0H0H0H0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.2353,-.3757,.294;-3.6453,-.72,.4287;-3.4955,.6158,-.2148;-2.0151,.6023,-.6369;-1.467,-1.4229,.0607;-1.5283,-.21,1.3418;-3.8358,-.8446,1.4955;-3.7,-1.6122,-.1999;-4.1801,.7545,-1.0687;-3.6935,1.4273,.5025;-1.904,.259,-1.6784;-1.5519,1.5993,-.5857;.2984,-.1709,.1866;1.1499,-1.1773,-.2786;.8937,1.0781,.4296;.7957,-2.1394,-.6552;2.2901,1.2993,-.088;.3525,1.8853,.9307;3.1195,.0586,.2166;2.7719,2.1802,.3612;2.2727,1.4654,-1.1825;3.2459,-.0384,1.3102;4.1172,.0965,-.2434;2.5037,-1.1221,-.2775; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 24 24 24 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 -0.0148650032 12 reverse 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 124.0957 AuxInfo=1/0/N:1;2;3;4;13;14;15;17;19;24;5;6;7;8;9;10;11;12;16;18;20;21;22;23/rA:24nC0C0C0C0H0H0H0H0H0H0H0H0C0C0C0H0C0H0C0H0H0H0H0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.2143,-.3671,.2896;-3.671,-.7224,.4289;-3.4907,.6098,-.2114;-2.0087,.6004,-.6353;-1.4562,-1.4131,.0609;-1.5112,-.2009,1.3363;-3.8388,-.846,1.4998;-3.7062,-1.6187,-.1955;-4.1672,.7571,-1.0704;-3.6885,1.4221,.5051;-1.9018,.2578,-1.6776;-1.5589,1.604,-.5907;.3011,-.1689,.1832;1.1476,-1.1782,-.2763;.8928,1.0778,.4287;.7917,-2.143,-.6444;2.289,1.2982,-.0845;.3431,1.8897,.9126;3.1184,.0578,.217;2.7697,2.1789,.3662;2.2728,1.4662,-1.1789;3.2466,-.0425,1.3101;4.1152,.0956,-.2449;2.4998,-1.1205,-.2795; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 24 24 24 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 -0.0148842708 13 reverse 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 124.0957 AuxInfo=1/0/N:1;2;3;4;13;14;15;17;19;24;5;6;7;8;9;10;11;12;16;18;20;21;22;23/rA:24nC0C0C0C0H0H0H0H0H0H0H0H0C0C0C0H0C0H0C0H0H0H0H0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.1967,-.3588,.2859;-3.6983,-.7252,.4289;-3.4851,.6032,-.2078;-2.0021,.5983,-.6338;-1.4458,-1.4047,.0622;-1.4945,-.1909,1.3329;-3.8425,-.8474,1.5036;-3.7152,-1.6253,-.1906;-4.1539,.7604,-1.0713;-3.6819,1.4162,.5084;-1.8985,.2559,-1.6765;-1.565,1.6078,-.5952;.306,-.166,.1792;1.146,-1.1796,-.2739;.8928,1.0788,.4274;.7873,-2.1466,-.633;2.2885,1.2978,-.0807;.3334,1.8943,.8932;3.1168,.0566,.2175;2.7689,2.1775,.3722;2.2739,1.4683,-1.1748;3.2469,-.0475,1.31;4.1126,.0945,-.2462;2.496,-1.1191,-.282; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 24 24 24 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 -0.0149001072 14 reverse 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 124.0957 AuxInfo=1/0/N:1;2;3;4;13;14;15;17;19;24;5;6;7;8;9;10;11;12;16;18;20;21;22;23/rA:24nC0C0C0C0H0H0H0H0H0H0H0H0C0C0C0H0C0H0C0H0H0H0H0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.1825,-.3513,.2833;-3.7268,-.7282,.4286;-3.4793,.5963,-.2042;-1.9957,.5958,-.6324;-1.435,-1.3975,.0649;-1.478,-.1801,1.3309;-3.8475,-.8488,1.5065;-3.728,-1.6319,-.1859;-4.1411,.7646,-1.0712;-3.6736,1.4094,.5127;-1.8941,.2531,-1.6753;-1.57,1.6104,-.5987;.3121,-.1624,.1748;1.1453,-1.1814,-.2715;.8937,1.0812,.4255;.7829,-2.1503,-.6212;2.289,1.2983,-.0764;.3245,1.8998,.873;3.1148,.0551,.218;2.7702,2.176,.3795;2.2768,1.4723,-1.1701;3.2462,-.0532,1.31;4.11,.0934,-.247;2.4929,-1.1182,-.2852; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 24 24 24 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 -0.0149059390 15 reverse 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 124.0957 AuxInfo=1/0/N:1;2;3;4;13;14;15;17;19;24;5;6;7;8;9;10;11;12;16;18;20;21;22;23/rA:24nC0C0C0C0H0H0H0H0H0H0H0H0C0C0C0H0C0H0C0H0H0H0H0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.1733,-.3465,.2808;-3.7402,-.7253,.4272;-3.4805,.5819,-.1947;-1.9844,.5945,-.6337;-1.4305,-1.3938,.0716;-1.4706,-.1662,1.3309;-3.8704,-.8434,1.4987;-3.7629,-1.6301,-.1775;-4.1088,.7759,-1.0885;-3.6583,1.398,.5228;-1.888,.248,-1.6758;-1.5743,1.6207,-.6064;.3151,-.154,.1714;1.1493,-1.184,-.2713;.8929,1.0819,.4233;.7771,-2.1542,-.6073;2.289,1.2989,-.0716;.3095,1.9067,.8416;3.1139,.0556,.2187;2.772,2.1716,.3931;2.2846,1.4831,-1.1647;3.2447,-.0685,1.3083;4.1065,.0885,-.2502;2.4854,-1.119,-.2876; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 24 24 24 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 -0.0148968020 16 reverse 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 124.0957 AuxInfo=1/0/N:1;2;3;4;13;14;15;17;19;24;5;6;7;8;9;10;11;12;16;18;20;21;22;23/rA:24nC0C0C0C0H0H0H0H0H0H0H0H0C0C0C0H0C0H0C0H0H0H0H0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.1611,-.3407,.2802;-3.7645,-.7275,.4281;-3.4752,.5726,-.1903;-1.9745,.5901,-.6346;-1.4359,-1.3904,.0783;-1.4697,-.1606,1.3288;-3.8981,-.8352,1.5033;-3.7966,-1.6315,-.1818;-4.0979,.7748,-1.0824;-3.6507,1.3914,.526;-1.8824,.2436,-1.6774;-1.5694,1.615,-.6069;.32,-.1493,.1659;1.1476,-1.1848,-.2685;.8937,1.088,.4187;.7749,-2.1515,-.609;2.2917,1.3015,-.066;.3134,1.9057,.8384;3.1115,.0535,.219;2.7758,2.1701,.4041;2.2931,1.4933,-1.1584;3.2433,-.0738,1.3079;4.1042,.0855,-.2507;2.4815,-1.1194,-.291; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 24 24 24 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 -0.0148636656 17 reverse 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 124.0957 AuxInfo=1/0/N:1;2;3;4;13;14;15;17;19;24;5;6;7;8;9;10;11;12;16;18;20;21;22;23/rA:24nC0C0C0C0H0H0H0H0H0H0H0H0C0C0C0H0C0H0C0H0H0H0H0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.157,-.3373,.2817;-3.7855,-.73,.4291;-3.47,.5648,-.1868;-1.9681,.5856,-.6354;-1.4117,-1.3784,.0816;-1.4533,-.1476,1.3264;-3.9426,-.8328,1.501;-3.8521,-1.6314,-.1828;-4.0871,.7752,-1.0795;-3.6394,1.384,.5302;-1.8753,.2374,-1.6774;-1.5719,1.6146,-.6111;.3242,-.1453,.1633;1.1473,-1.1848,-.2673;.8972,1.0927,.4145;.7698,-2.1521,-.6061;2.2963,1.3045,-.0609;.3051,1.9216,.8189;3.1099,.0511,.2191;2.7823,2.1667,.4198;2.3047,1.507,-1.1511;3.2405,-.0803,1.3076;4.103,.0823,-.2492;2.4797,-1.1197,-.295; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 24 24 24 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 -0.0148345036 18 reverse 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 124.0957 AuxInfo=1/0/N:1;2;3;4;13;14;15;17;19;24;5;6;7;8;9;10;11;12;16;18;20;21;22;23/rA:24nC0C0C0C0H0H0H0H0H0H0H0H0C0C0C0H0C0H0C0H0H0H0H0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.147,-.3329,.2835;-3.8064,-.7332,.429;-3.4643,.5594,-.185;-1.9653,.5804,-.6348;-1.4453,-1.3884,.0971;-1.4594,-.1417,1.3259;-3.9775,-.8353,1.502;-3.8984,-1.6351,-.1822;-4.0793,.7814,-1.0782;-3.6268,1.3768,.5358;-1.8708,.2307,-1.6761;-1.5806,1.6143,-.6157;.3293,-.1414,.1612;1.1462,-1.184,-.2666;.8985,1.0986,.4087;.7654,-2.1556,-.5922;2.302,1.3074,-.0557;.3048,1.9277,.8012;3.1093,.0483,.2195;2.7892,2.1621,.4375;2.317,1.5207,-1.1433;3.2371,-.088,1.3081;4.1038,.0801,-.2457;2.4794,-1.1195,-.2999; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 24 24 24 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 -0.0147962859 19 reverse 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 124.0957 AuxInfo=1/0/N:1;2;3;4;13;14;15;17;19;24;5;6;7;8;9;10;11;12;16;18;20;21;22;23/rA:24nC0C0C0C0H0H0H0H0H0H0H0H0C0C0C0H0C0H0C0H0H0H0H0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.1414,-.3302,.2879;-3.8235,-.7353,.4273;-3.4615,.5532,-.1824;-1.9641,.575,-.6361;-1.4006,-1.3759,.1053;-1.4394,-.1244,1.3327;-4.0163,-.8311,1.4968;-3.951,-1.6315,-.1863;-4.0805,.7885,-1.0701;-3.6132,1.3689,.5431;-1.8681,.2172,-1.6747;-1.5786,1.6069,-.623;.3296,-.1374,.1595;1.1467,-1.1836,-.2648;.9007,1.104,.4012;.7612,-2.1528,-.5868;2.3079,1.3101,-.0511;.3147,1.9228,.8041;3.1088,.0457,.2202;2.7961,2.1572,.455;2.3347,1.5366,-1.1364;3.2319,-.0959,1.3087;4.1049,.0763,-.2411;2.4778,-1.1197,-.3046; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 24 24 24 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 -0.0147575856 20 reverse 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 124.0957 AuxInfo=1/0/N:1;2;3;4;13;14;15;17;19;24;5;6;7;8;9;10;11;12;16;18;20;21;22;23/rA:24nC0C0C0C0H0H0H0H0H0H0H0H0C0C0C0H0C0H0C0H0H0H0H0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.1434,-.3279,.2923;-3.8409,-.7422,.4274;-3.4529,.5595,-.1871;-1.9707,.5669,-.6337;-1.3977,-1.3834,.1182;-1.4236,-.1156,1.335;-4.0508,-.8311,1.4941;-3.9903,-1.6294,-.1941;-4.0997,.7894,-1.0475;-3.6065,1.3641,.5487;-1.8698,.203,-1.6703;-1.5788,1.5938,-.6279;.3385,-.1371,.158;1.1428,-1.1825,-.2629;.9047,1.1076,.3984;.7602,-2.1528,-.583;2.3132,1.3128,-.0491;.3113,1.9402,.7947;3.1083,.0424,.22;2.8017,2.1523,.4707;2.3517,1.5494,-1.1305;3.227,-.0955,1.31;4.1082,.0751,-.2343;2.4839,-1.1179,-.3093; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 24 24 24 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 -0.0147389716 21 reverse 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 124.0957 AuxInfo=1/0/N:1;2;3;4;13;14;15;17;19;24;5;6;7;8;9;10;11;12;16;18;20;21;22;23/rA:24nC0C0C0C0H0H0H0H0H0H0H0H0C0C0C0H0C0H0C0H0H0H0H0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.1369,-.3255,.2961;-3.8528,-.7386,.4214;-3.4577,.5501,-.1781;-1.9682,.561,-.6353;-1.4186,-1.3832,.1407;-1.4278,-.109,1.3398;-4.0687,-.8373,1.4894;-4.0125,-1.6255,-.2041;-4.1003,.8049,-1.0448;-3.5955,1.3585,.5596;-1.8773,.1853,-1.6681;-1.5855,1.5942,-.6418;.3365,-.1307,.1567;1.1491,-1.1821,-.2642;.9079,1.1115,.3925;.7615,-2.1584,-.5661;2.3208,1.3136,-.043;.3023,1.9567,.7524;3.1106,.041,.2221;2.8089,2.1474,.4846;2.3631,1.559,-1.1227;3.2218,-.1027,1.3118;4.1128,.0716,-.2257;2.4802,-1.1186,-.3144; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 24 24 24 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 -0.0147305210 22 reverse 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 124.0957 AuxInfo=1/0/N:1;2;3;4;13;14;15;17;19;24;5;6;7;8;9;10;11;12;16;18;20;21;22;23/rA:24nC0C0C0C0H0H0H0H0H0H0H0H0C0C0C0H0C0H0C0H0H0H0H0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.1393,-.3226,.3027;-3.8705,-.7453,.4186;-3.4524,.5551,-.1774;-1.9746,.5529,-.633;-1.4111,-1.374,.1554;-1.4357,-.0944,1.3466;-4.0859,-.8487,1.4837;-4.0284,-1.6221,-.2164;-4.0868,.824,-1.0455;-3.5857,1.3511,.5732;-1.888,.1663,-1.6632;-1.595,1.5886,-.6584;.3426,-.1309,.1558;1.1464,-1.1813,-.2613;.9098,1.117,.3851;.7629,-2.1641,-.5465;2.3274,1.3158,-.0394;.3113,1.9546,.7334;3.1115,.0372,.2234;2.8156,2.1439,.4985;2.3774,1.5676,-1.1163;3.2173,-.1143,1.3137;4.1174,.068,-.2178;2.4864,-1.1159,-.3213; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 24 24 24 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 -0.0147197689 23 reverse 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 124.0957 AuxInfo=1/0/N:1;2;3;4;13;14;15;17;19;24;5;6;7;8;9;10;11;12;16;18;20;21;22;23/rA:24nC0C0C0C0H0H0H0H0H0H0H0H0C0C0C0H0C0H0C0H0H0H0H0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.1318,-.3188,.3089;-3.8878,-.7449,.4115;-3.454,.5545,-.1729;-1.9797,.543,-.6343;-1.4034,-1.3822,.1719;-1.391,-.0742,1.3475;-4.1011,-.8565,1.4761;-4.043,-1.619,-.2277;-4.101,.8332,-1.0237;-3.5766,1.3471,.584;-1.8941,.1437,-1.659;-1.591,1.5705,-.6695;.3414,-.1285,.1554;1.148,-1.181,-.2577;.9138,1.1207,.3784;.7616,-2.1594,-.5436;2.3349,1.3173,-.0351;.3105,1.9645,.7169;3.1124,.0343,.2261;2.8208,2.1409,.5116;2.3971,1.5773,-1.1105;3.2107,-.119,1.3165;4.1205,.0663,-.2088;2.487,-1.1141,-.3283; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 24 24 24 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 -0.0147136118 24 reverse 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 124.0957 AuxInfo=1/0/N:1;2;3;4;13;14;15;17;19;24;5;6;7;8;9;10;11;12;16;18;20;21;22;23/rA:24nC0C0C0C0H0H0H0H0H0H0H0H0C0C0C0H0C0H0C0H0H0H0H0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.1333,-.3159,.3164;-3.9083,-.7468,.4036;-3.4555,.5558,-.1685;-1.9836,.5322,-.6325;-1.3909,-1.3748,.1955;-1.4115,-.0594,1.3588;-4.1025,-.8656,1.474;-4.0449,-1.623,-.2382;-4.1051,.8466,-1.0127;-3.5707,1.3436,.5941;-1.9015,.1227,-1.6535;-1.5958,1.562,-.6827;.3497,-.1246,.1534;1.1496,-1.1804,-.2556;.9189,1.1255,.3718;.7609,-2.1598,-.538;2.3434,1.3181,-.0313;.3078,1.9754,.6953;3.1143,.0307,.2291;2.8263,2.1397,.5197;2.4108,1.5793,-1.1052;3.206,-.1257,1.3196;4.1245,.0625,-.2006;2.4891,-1.1121,-.3356; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 24 24 24 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 -0.0147141987 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= 219 219 219 219 219 MxSgAt= 24 MxSgA2= 24. 25 reverse 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 124.0957 AuxInfo=1/0/N:1;2;3;4;13;14;15;17;19;24;5;6;7;8;9;10;11;12;16;18;20;21;22;23/rA:24nC0C0C0C0H0H0H0H0H0H0H0H0C0C0C0H0C0H0C0H0H0H0H0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.1292,-.312,.3252;-3.9274,-.7467,.3957;-3.4584,.5556,-.1644;-1.9889,.5214,-.6314;-1.3897,-1.3794,.2187;-1.3916,-.0476,1.3618;-4.1074,-.8821,1.4634;-4.0361,-1.6233,-.2517;-4.1012,.8678,-1.0107;-3.5652,1.3361,.6071;-1.9137,.0973,-1.6474;-1.6014,1.5513,-.6982;.3495,-.121,.1539;1.1508,-1.1788,-.2531;.9229,1.1308,.3629;.7616,-2.1625,-.5281;2.3519,1.3187,-.0285;.3234,1.9736,.696;3.1167,.0273,.2324;2.8343,2.1374,.5282;2.428,1.5817,-1.1016;3.1997,-.1358,1.3231;4.1304,.0574,-.1893;2.4909,-1.1093,-.3433; 1 open 1 0 1 -425.779021068686 -425.842901985843 -0.063880917157 -425.924075003623 -0.081173017780 -425.938239201409 -0.014164197786 -425.940689034615 -0.002449833206 -425.942479959463 -0.001790924848 -425.942822508519 -0.000342549057 -425.942908806225 -0.000086297706 -425.942925445210 -0.000016638985 -425.942928927749 -0.000003482539 -425.942929918097 -0.000000990348 -425.942894013484 0.000035904613 -425.942894229537 -0.000000216054 -425.942894252168 -0.000000022630 -425.942894259862 -0.000000007695 -425.942894266017 -0.000000006154 -425.942894268474 -0.000000002457 -425.942894269098 -0.000000000624 -425.942894269197 -0.000000000100 -425.942894269214 -0.000000000017 -425.942894269220 -0.000000000005 -425.942894269222 -0.000000000002 -425.942894269 22 0.8535 4.212363471864e+02 -2.023656993906e+03 6.585135784175e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221123470 LenY= 3221074629 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. 0.8535 Using compressed storage, NAtomX= 24. Will process 25 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: UHF open shell wavefunction. IDoAtm=111111111111111111111111 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. 7209 words used for storage of precomputed grid. Keep R1 and R2 ints in memory in canonical form, NReq=999035399. 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= 22155 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 75 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 69 vectors produced by pass 0 Test12= 1.74D-14 1.33D-09 XBig12= 2.63D-01 2.50D-01. AX will form 69 AO Fock derivatives at one time. 69 vectors produced by pass 1 Test12= 1.74D-14 1.33D-09 XBig12= 1.86D-02 4.90D-02. 69 vectors produced by pass 2 Test12= 1.74D-14 1.33D-09 XBig12= 8.39D-04 5.23D-03. 69 vectors produced by pass 3 Test12= 1.74D-14 1.33D-09 XBig12= 1.94D-05 6.68D-04. 69 vectors produced by pass 4 Test12= 1.74D-14 1.33D-09 XBig12= 2.14D-07 4.18D-05. 69 vectors produced by pass 5 Test12= 1.74D-14 1.33D-09 XBig12= 2.23D-09 4.57D-06. 69 vectors produced by pass 6 Test12= 1.74D-14 1.33D-09 XBig12= 2.03D-11 4.14D-07. 38 vectors produced by pass 7 Test12= 1.74D-14 1.33D-09 XBig12= 1.36D-13 2.80D-08. 4 vectors produced by pass 8 Test12= 1.74D-14 1.33D-09 XBig12= 9.17D-16 2.42D-09. InvSVY: IOpt=1 It= 1 EMax= 6.11D-16 Solved reduced A of dimension 525 with 75 vectors. End of Minotr F.D. properties file 721 does not exist. 0.000 0.000 0.000 0.000 0.000 0.000 153.817 7.240 113.890 -6.364 9.145 91.066 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 C C C C H H H H H H H H C C C H C H C H H H H O 13 13 13 13 1 1 1 1 1 1 1 1 13 13 13 1 13 1 13 1 1 1 1 17 0.03414 0.26801 -0.02764 0.07968 0.02242 0.01822 -0.00502 -0.00566 0.00293 0.00043 -0.00091 0.00018 0.46517 -0.08009 -0.10896 0.00878 0.04572 0.01147 -0.02217 0.00002 -0.00959 -0.00239 -0.00219 -0.03587 19.19265 150.64442 -15.53537 44.78542 50.10441 40.72266 -11.22284 -12.65958 6.54902 0.96986 -2.03300 0.40059 261.47234 -45.01651 -61.24609 19.62542 25.69916 25.62488 -12.46384 0.04355 -21.42899 -5.34931 -4.90271 10.87359 6.84842 53.75368 -5.54341 15.98055 17.87850 14.53086 -4.00459 -4.51725 2.33685 0.34607 -0.72542 0.14294 93.29983 -16.06301 -21.85413 7.00284 9.17010 9.14359 -4.44741 0.01554 -7.64640 -1.90877 -1.74941 3.87997 6.40198 50.24957 -5.18204 14.93881 16.71303 13.58362 -3.74354 -4.22278 2.18452 0.32351 -0.67814 0.13362 87.21779 -15.01589 -20.42950 6.54634 8.57232 8.54754 -4.15749 0.01453 -7.14794 -1.78434 -1.63537 3.62704 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 -0.149238 0.551312 -0.003298 -0.007020 0.002904 0.008065 0.002823 -0.001835 -0.002658 -0.003630 -0.003021 -0.008499 0.365608 0.276046 0.127620 0.026553 0.025146 0.010107 0.001754 -0.004338 -0.001020 0.001224 -0.003538 0.332449 0.069093 -0.278142 0.004297 -0.007745 -0.004500 -0.001981 -0.034441 0.009851 0.001997 0.008434 -0.003314 0.008426 -0.321078 0.150109 0.230074 -0.020321 -0.014124 0.004943 -0.013815 0.001338 -0.000461 0.000333 0.000824 0.106549 0.080145 -0.273170 -0.000999 0.014765 0.001596 -0.006085 0.031619 -0.008017 0.000661 -0.004804 0.006335 0.000073 -0.044531 -0.426155 -0.357694 -0.006232 -0.011022 -0.015051 0.012061 0.003000 0.001481 -0.001557 0.002713 -0.438998 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 -0.058977 -0.044119 -0.006188 0.006653 0.002722 -0.001077 0.000744 0.010442 -0.002119 -0.002256 0.000894 0.000553 0.130280 -0.033678 0.163718 -0.025381 0.005853 0.036683 0.015373 -0.003017 0.000510 0.001538 -0.002775 -0.058486 0.039745 0.078889 0.004989 -0.014757 0.001589 -0.000374 -0.018395 0.012257 0.002300 0.000512 -0.002510 -0.002825 -0.067208 0.023288 -0.334605 -0.012162 -0.012998 0.008644 -0.001555 0.000388 0.004013 -0.003886 0.000903 0.013404 0.006439 -0.002282 -0.004634 -0.032045 0.001362 0.000746 -0.007410 0.034513 -0.005232 -0.000749 -0.002352 -0.002800 -0.117392 0.330468 0.266807 -0.008053 -0.002436 -0.015045 -0.007340 0.002364 0.001004 0.000204 0.000531 0.259519 0.9578 0.24 -0.158 -0.1119 0.8181 0.5641 0.2646 -0.5226 0.8105 -0.1706 0.0816 0.089 -22.889 10.95 11.939 -8.167 3.907 4.26 -7.635 3.652 3.982 1 C 13 -0.1043 -0.6885 0.7177 -0.0271 0.7234 0.6899 0.9942 -0.0525 0.0942 -0.2824 -0.2787 0.5611 -37.902 -37.394 75.296 -13.524 -13.343 26.868 -12.643 -12.473 25.116 2 C 13 0.8553 0.2668 -0.4442 0.2022 0.6174 0.7602 -0.4771 0.74 -0.4741 -0.0078 -0.0034 0.0113 -1.049 -0.461 1.51 -0.374 -0.165 0.539 -0.35 -0.154 0.504 3 C 13 0.1516 0.7856 0.5999 0.94 -0.3023 0.1583 -0.3058 -0.5398 0.7843 -0.0309 -0.0116 0.0426 -4.151 -1.563 5.713 -1.481 -0.558 2.039 -1.384 -0.521 1.906 4 C 13 -0.286 0.9509 -0.1186 -0.5188 -0.0496 0.8534 0.8056 0.3056 0.5075 -0.0055 6.0E-4 0.0049 -2.928 0.294 2.634 -1.045 0.105 0.94 -0.977 0.098 0.879 5 H 1 0.013 -0.1702 0.9853 0.1113 0.9795 0.1678 0.9937 -0.1075 -0.0317 -0.0062 -0.002 0.0082 -3.318 -1.054 4.372 -1.184 -0.376 1.56 -1.107 -0.352 1.458 6 H 1 0.0388 0.992 0.1205 0.9012 -0.0868 0.4246 -0.4316 -0.0921 0.8973 -0.0353 -0.0059 0.0412 -18.841 -3.156 21.997 -6.723 -1.126 7.849 -6.285 -1.053 7.337 7 H 1 -0.1101 -0.5891 0.8005 0.9348 -0.335 -0.118 0.3377 0.7353 0.5875 -0.0351 -0.0071 0.0422 -18.727 -3.801 22.528 -6.682 -1.356 8.039 -6.247 -1.268 7.515 8 H 1 -0.49 0.4618 0.7394 0.8215 0.5284 0.2143 -0.2917 0.7124 -0.6383 -0.0041 -0.0034 0.0076 -2.204 -1.825 4.029 -0.787 -0.651 1.438 -0.735 -0.609 1.344 9 H 1 -0.364 -0.0092 0.9314 0.914 0.189 0.359 -0.1794 0.9819 -0.0604 -0.005 -0.0039 0.0089 -2.666 -2.079 4.744 -0.951 -0.742 1.693 -0.889 -0.693 1.583 10 H 1 -0.5831 0.8113 0.0427 0.7751 0.5398 0.3282 -0.2432 -0.2245 0.9436 -0.0041 -0.0035 0.0075 -2.177 -1.847 4.024 -0.777 -0.659 1.436 -0.726 -0.616 1.342 11 H 1 0.9564 0.0162 0.2916 -0.2814 0.318 0.9054 0.0781 0.9479 -0.3087 -0.0094 -0.0 0.0094 -4.989 -0.017 5.007 -1.78 -0.006 1.786 -1.664 -0.006 1.67 12 H 1 -0.1377 0.9426 0.3041 0.2463 -0.2648 0.9323 0.9594 0.2032 -0.1957 -0.378 -0.0289 0.4069 -50.721 -3.883 54.604 -18.099 -1.386 19.484 -16.919 -1.295 18.214 13 C 13 -0.0411 -0.4146 0.9091 0.8592 0.4497 0.2439 -0.5099 0.7912 0.3377 -0.5779 0.265 0.3129 -77.55 35.565 41.985 -27.672 12.69 14.981 -25.868 11.863 14.005 14 C 13 0.4356 -0.3377 0.8344 0.7534 -0.3706 -0.5432 0.4927 0.8652 0.093 -0.6403 0.2884 0.352 -85.927 38.695 47.232 -30.661 13.807 16.853 -28.662 12.907 15.755 15 C 13 0.4074 0.8287 0.3838 0.0088 -0.4238 0.9057 0.9132 -0.3656 -0.18 -0.0365 -0.0026 0.0391 -19.49 -1.378 20.868 -6.955 -0.492 7.446 -6.501 -0.46 6.961 16 H 1 0.15 0.6359 0.7571 -0.3008 0.7588 -0.5777 0.9418 0.141 -0.3051 -0.0156 -0.0146 0.0302 -2.099 -1.958 4.057 -0.749 -0.699 1.448 -0.7 -0.653 1.353 17 C 13 -0.548 0.6257 0.5552 0.4282 -0.3604 0.8287 0.7186 0.6918 -0.0704 -0.0405 -0.004 0.0446 -21.628 -2.156 23.784 -7.717 -0.769 8.487 -7.214 -0.719 7.933 18 H 1 -0.4984 0.8535 0.1518 0.7091 0.3006 0.6378 -0.4988 -0.4256 0.7551 -0.0241 0.0069 0.0172 -3.234 0.922 2.311 -1.154 0.329 0.825 -1.079 0.308 0.771 19 C 13 0.8921 0.4251 -0.1528 0.4156 -0.6398 0.6465 -0.177 0.6403 0.7475 -0.0058 9.0E-4 0.0049 -3.117 0.485 2.632 -1.112 0.173 0.939 -1.04 0.162 0.878 20 H 1 0.8 0.0544 -0.5975 -0.1694 0.9758 -0.138 0.5756 0.2116 0.7899 -0.004 -7.0E-4 0.0047 -2.125 -0.369 2.494 -0.758 -0.132 0.89 -0.709 -0.123 0.832 21 H 1 0.5856 -0.2181 0.7807 -0.1081 0.9335 0.3419 0.8033 0.2846 -0.5231 -0.0045 2.0E-4 0.0043 -2.417 0.123 2.294 -0.862 0.044 0.819 -0.806 0.041 0.765 22 H 1 0.8907 0.4346 -0.1337 -0.4496 0.8855 -0.117 0.0675 0.1643 0.9841 -0.005 0.0022 0.0029 -2.682 1.154 1.528 -0.957 0.412 0.545 -0.895 0.385 0.51 23 H 1 -8.79338400e-02 3.81205929e-01 6.31922084e-02 0.00000000e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 6 6 6 6 1 1 1 1 1 1 1 1 6 6 6 1 6 1 6 1 1 1 1 8 0.000000129 -0.000001305 0.000000047 0.000000545 -0.000002152 0.000000305 0.000000201 -0.000001139 0.000000724 -0.000000573 -0.000000860 0.000000473 0.000000731 -0.000000015 0.000000547 0.000000437 -0.000000268 0.000000326 0.000000660 -0.000001494 0.000000729 0.000000933 -0.000001387 0.000000926 -0.000000777 -0.000002128 0.000000118 -0.000000590 -0.000001807 0.000000028 -0.000000232 -0.000001205 -0.000000163 -0.000000784 -0.000000545 -0.000000069 0.000000059 0.000000259 0.000000022 0.000000860 0.000000734 -0.000000059 0.000000236 0.000000554 -0.000000714 0.000000881 0.000000381 0.000000178 -0.000000991 0.000000790 -0.000000313 -0.000000953 0.000000910 -0.000000051 -0.000000203 0.000001812 0.000000061 -0.000000897 0.000001800 -0.000000669 -0.000000828 0.000001255 -0.000000862 0.000000203 0.000001991 -0.000000773 0.000000276 0.000002179 -0.000000755 0.000000677 0.000001639 -0.000000055 0.000002179 0.000000911 (Enter /u/local/apps/gaussian/G16_C02/g16_avx2/l716.exe) open 1 0 1 -425.776964530656 -425.841953792554 -0.064989261898 -425.925250125308 -0.083296332754 -425.939651699674 -0.014401574366 -425.942216983516 -0.002565283842 -425.944159228192 -0.001942244676 -425.944528254823 -0.000369026632 -425.944636160684 -0.000107905861 -425.944663432764 -0.000027272080 -425.944670557838 -0.000007125074 -425.944673287967 -0.000002730129 -425.944642826833 0.000030461134 -425.944643147589 -0.000000320756 -425.944643246448 -0.000000098859 -425.944643290226 -0.000000043778 -425.944643357434 -0.000000067208 -425.944643382825 -0.000000025392 -425.944643387402 -0.000000004576 -425.944643388028 -0.000000000627 -425.944643388174 -0.000000000145 -425.944643388223 -0.000000000049 -425.944643388239 -0.000000000016 -425.944643388240 -0.000000000001 -425.944643388 23 0.7601 4.212590729922e+02 -2.023931548653e+03 6.586283191903e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221123470 LenY= 3221074629 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. 0.7601 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -425.776665847850 -425.843029536653 -0.066363688804 -425.929076455966 -0.086046919312 -425.943787836760 -0.014711380794 -425.946500529622 -0.002712692861 -425.948572915826 -0.002072386205 -425.948955341174 -0.000382425348 -425.949086442367 -0.000131101193 -425.949131134552 -0.000044692185 -425.949145597493 -0.000014462941 -425.949152645046 -0.000007047553 -425.949155327080 -0.000002682034 -425.949156627446 -0.000001300367 -425.949140895141 0.000015732305 -425.949141162707 -0.000000267566 -425.949141212285 -0.000000049578 -425.949141232578 -0.000000020293 -425.949141262032 -0.000000029454 -425.949141277261 -0.000000015229 -425.949141284806 -0.000000007545 -425.949141286485 -0.000000001680 -425.949141286773 -0.000000000288 -425.949141286850 -0.000000000077 -425.949141286872 -0.000000000022 -425.949141286876 -0.000000000004 -425.949141286878 -0.000000000002 -425.949141287 26 0.6768 4.212904724579e+02 -2.024282982629e+03 6.587783698593e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221123470 LenY= 3221074629 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. 0.6768 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -425.777713585157 -425.845590859786 -0.067877274629 -425.934591629069 -0.089000769283 -425.949541779867 -0.014950150798 -425.952403672958 -0.002861893091 -425.954546000519 -0.002142327561 -425.954937937263 -0.000391936744 -425.955087128452 -0.000149191189 -425.955151686622 -0.000064558170 -425.955176197470 -0.000024510848 -425.955190282534 -0.000014085064 -425.955196109114 -0.000005826580 -425.955198585102 -0.000002475989 -425.955199351905 -0.000000766802 -425.955178428805 0.000020923100 -425.955178631971 -0.000000203166 -425.955178645063 -0.000000013092 -425.955178648811 -0.000000003748 -425.955178651498 -0.000000002687 -425.955178653054 -0.000000001556 -425.955178654051 -0.000000000997 -425.955178654409 -0.000000000357 -425.955178654489 -0.000000000080 -425.955178654541 -0.000000000052 -425.955178654567 -0.000000000026 -425.955178654578 -0.000000000012 -425.955178654578 -0.000000000000 -425.955178654576 0.000000000003 -425.955178655 28 0.6124 4.213311871003e+02 -2.024697380537e+03 6.589561088156e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221123470 LenY= 3221074629 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. 0.6124 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -425.779434737108 -425.848860214420 -0.069425477312 -425.940690033467 -0.091829819047 -425.955867420820 -0.015177387353 -425.958846346242 -0.002978925422 -425.961023369608 -0.002177023366 -425.961432186442 -0.000408816834 -425.961592201425 -0.000160014983 -425.961676148631 -0.000083947206 -425.961712695627 -0.000036546996 -425.961734921513 -0.000022225886 -425.961743451579 -0.000008530065 -425.961746320257 -0.000002868678 -425.961747025389 -0.000000705133 -425.961695023958 0.000052001432 -425.961695292186 -0.000000268229 -425.961695320304 -0.000000028117 -425.961695331340 -0.000000011037 -425.961695341839 -0.000000010499 -425.961695348413 -0.000000006574 -425.961695353682 -0.000000005269 -425.961695356307 -0.000000002624 -425.961695356992 -0.000000000685 -425.961695357324 -0.000000000332 -425.961695357455 -0.000000000131 -425.961695357486 -0.000000000030 -425.961695357484 0.000000000001 -425.961695357487 -0.000000000003 -425.961695357 28 0.5637 4.213745124559e+02 -2.025107277062e+03 6.591307244939e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221123470 LenY= 3221074629 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. 0.5637 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -425.780962458774 -425.851925967231 -0.070963508457 -425.946629743933 -0.094703776702 -425.961917381010 -0.015287637077 -425.964988438121 -0.003071057111 -425.967208033812 -0.002219595690 -425.967646971654 -0.000438937842 -425.967814369203 -0.000167397549 -425.967917503757 -0.000103134554 -425.967967799730 -0.000050295973 -425.967998038598 -0.000030238868 -425.968008613771 -0.000010575173 -425.968011870698 -0.000003256928 -425.968012794111 -0.000000923413 -425.967956890068 0.000055904043 -425.967957106796 -0.000000216727 -425.967957127888 -0.000000021092 -425.967957135283 -0.000000007395 -425.967957142452 -0.000000007169 -425.967957147776 -0.000000005324 -425.967957150324 -0.000000002547 -425.967957151108 -0.000000000785 -425.967957151449 -0.000000000341 -425.967957151727 -0.000000000277 -425.967957151910 -0.000000000183 -425.967957151949 -0.000000000039 -425.967957151951 -0.000000000002 -425.967957151958 -0.000000000007 -425.967957152 28 0.5172 4.214182331559e+02 -2.025468878873e+03 6.592811427396e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221123470 LenY= 3221074629 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. 0.5172 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -425.781428319566 -425.854014423694 -0.072586104129 -425.951831946462 -0.097817522768 -425.967132838585 -0.015300892123 -425.970292571292 -0.003159732707 -425.972575915344 -0.002283344052 -425.973054917967 -0.000479002624 -425.973228588053 -0.000173670086 -425.973354147829 -0.000125559776 -425.973424868070 -0.000070720240 -425.973467624555 -0.000042756485 -425.973481878175 -0.000014253621 -425.973485929679 -0.000004051504 -425.973486905242 -0.000000975563 -425.973442917665 0.000043987578 -425.973443247534 -0.000000329870 -425.973443313957 -0.000000066422 -425.973443344214 -0.000000030257 -425.973443389715 -0.000000045501 -425.973443424588 -0.000000034873 -425.973443442711 -0.000000018122 -425.973443451113 -0.000000008402 -425.973443454851 -0.000000003738 -425.973443456879 -0.000000002028 -425.973443457571 -0.000000000691 -425.973443457692 -0.000000000122 -425.973443457704 -0.000000000011 -425.973443457710 -0.000000000006 -425.973443458 28 0.4660 4.214619568791e+02 -2.025730849269e+03 6.593813800674e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221123470 LenY= 3221074629 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. 0.4660 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -425.780188195338 -425.854602200697 -0.074414005359 -425.955874620450 -0.101272419753 -425.971184874900 -0.015310254450 -425.974428578283 -0.003243703382 -425.976804765235 -0.002376186952 -425.977343230452 -0.000538465217 -425.977535861522 -0.000192631070 -425.977691021078 -0.000155159556 -425.977789846645 -0.000098825567 -425.977848447901 -0.000058601256 -425.977868007798 -0.000019559897 -425.977874036932 -0.000006029135 -425.977875491727 -0.000001454795 -425.977835469035 0.000040022693 -425.977835756006 -0.000000286971 -425.977835807905 -0.000000051899 -425.977835830164 -0.000000022259 -425.977835860463 -0.000000030299 -425.977835876969 -0.000000016506 -425.977835880702 -0.000000003733 -425.977835881979 -0.000000001277 -425.977835882761 -0.000000000782 -425.977835883649 -0.000000000889 -425.977835884513 -0.000000000863 -425.977835884758 -0.000000000246 -425.977835884784 -0.000000000026 -425.977835884787 -0.000000000003 -425.977835885 28 0.4064 4.215021040857e+02 -2.025773380039e+03 6.593736074018e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221123470 LenY= 3221074629 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. 0.4064 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -425.777002627043 -425.853502582106 -0.076499955062 -425.958623164681 -0.105120582575 -425.974082987845 -0.015459823165 -425.977419034278 -0.003336046432 -425.979906727492 -0.002487693215 -425.980517687284 -0.000610959792 -425.980751639850 -0.000233952566 -425.980954508497 -0.000202868647 -425.981101056468 -0.000146547971 -425.981187369863 -0.000086313395 -425.981216019812 -0.000028649949 -425.981225433527 -0.000009413715 -425.981227757676 -0.000002324149 -425.981228651617 -0.000000893941 -425.981180947826 0.000047703791 -425.981181166511 -0.000000218685 -425.981181186191 -0.000000019680 -425.981181193689 -0.000000007498 -425.981181200818 -0.000000007129 -425.981181206597 -0.000000005779 -425.981181210852 -0.000000004255 -425.981181212854 -0.000000002002 -425.981181213688 -0.000000000834 -425.981181214899 -0.000000001211 -425.981181215769 -0.000000000870 -425.981181216219 -0.000000000450 -425.981181216299 -0.000000000080 -425.981181216300 -0.000000000001 -425.981181216306 -0.000000000006 -425.981181216 30 0.3246 4.215277990409e+02 -2.025396535020e+03 6.591646881187e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221123470 LenY= 3221074629 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. 0.3246 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -425.772624702028 -425.851290748267 -0.078666046239 -425.960536866249 -0.109246117982 -425.976209073010 -0.015672206761 -425.979655148174 -0.003446075164 -425.982272414851 -0.002617266677 -425.982975241409 -0.000702826557 -425.983285931255 -0.000310689846 -425.983551385611 -0.000265454356 -425.983755546488 -0.000204160878 -425.983874740010 -0.000119193522 -425.983920714451 -0.000045974440 -425.983940513955 -0.000019799504 -425.983946258025 -0.000005744070 -425.983948332297 -0.000002074272 -425.983904668151 0.000043664146 -425.983904921247 -0.000000253096 -425.983904954036 -0.000000032789 -425.983904968142 -0.000000014106 -425.983904982679 -0.000000014537 -425.983904992701 -0.000000010022 -425.983904998258 -0.000000005557 -425.983905001564 -0.000000003306 -425.983905003266 -0.000000001702 -425.983905005635 -0.000000002369 -425.983905007529 -0.000000001894 -425.983905009814 -0.000000002286 -425.983905011056 -0.000000001242 -425.983905011218 -0.000000000162 -425.983905011230 -0.000000000012 -425.983905011229 0.000000000000 -425.983905011 31 0.2240 4.215325781267e+02 -2.024556001561e+03 6.587372710919e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221123470 LenY= 3221074629 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. 0.2240 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -425.767923192628 -425.848693927250 -0.080770734622 -425.962062055678 -0.113368128428 -425.977962350829 -0.015900295151 -425.981529180663 -0.003566829834 -425.984279551194 -0.002750370531 -425.985072427024 -0.000792875829 -425.985485590259 -0.000413163235 -425.985838780042 -0.000353189783 -425.986121791100 -0.000283011058 -425.986266406788 -0.000144615689 -425.986335723645 -0.000069316857 -425.986372383589 -0.000036659944 -425.986386895671 -0.000014512081 -425.986395500001 -0.000008604330 -425.986396647999 -0.000001147998 -425.986367629146 0.000029018854 -425.986367835961 -0.000000206815 -425.986367849374 -0.000000013413 -425.986367854481 -0.000000005107 -425.986367859580 -0.000000005099 -425.986367865299 -0.000000005719 -425.986367873010 -0.000000007711 -425.986367884358 -0.000000011348 -425.986367894809 -0.000000010451 -425.986367905448 -0.000000010639 -425.986367914528 -0.000000009081 -425.986367922781 -0.000000008252 -425.986367924723 -0.000000001942 -425.986367924971 -0.000000000248 -425.986367924973 -0.000000000001 -425.986367924977 -0.000000000004 -425.986367925 32 0.1158 4.215266038958e+02 -2.023516810761e+03 6.582180160589e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221123470 LenY= 3221074629 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. 0.1158 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -425.762721303656 -425.845658952291 -0.082937648635 -425.963294197604 -0.117635245313 -425.979431826757 -0.016137629153 -425.983122853783 -0.003691027026 -425.986015950800 -0.002893097017 -425.986913069616 -0.000897118816 -425.987449760843 -0.000536691227 -425.987887617147 -0.000437856303 -425.988271102251 -0.000383485105 -425.988465214596 -0.000194112345 -425.988556349019 -0.000091134423 -425.988623028083 -0.000066679064 -425.988667012581 -0.000043984498 -425.988690352389 -0.000023339808 -425.988695926091 -0.000005573702 -425.988701787814 -0.000005861723 -425.988703952021 -0.000002164207 -425.988704934050 -0.000000982029 -425.988705894361 -0.000000960311 -425.988708701260 -0.000002806898 -425.988674091155 0.000034610105 -425.988674287024 -0.000000195869 -425.988674292668 -0.000000005644 -425.988674296107 -0.000000003439 -425.988674297563 -0.000000001456 -425.988674298853 -0.000000001290 -425.988674300283 -0.000000001431 -425.988674302798 -0.000000002514 -425.988674305488 -0.000000002690 -425.988674308202 -0.000000002714 -425.988674310712 -0.000000002511 -425.988674316569 -0.000000005857 -425.988674335726 -0.000000019157 -425.988674418931 -0.000000083205 -425.988674568050 -0.000000149118 -425.988674634056 -0.000000066006 -425.988674662719 -0.000000028663 -425.988674771802 -0.000000109083 -425.988674785616 -0.000000013814 -425.988674804445 -0.000000018829 -425.988674813996 -0.000000009551 -425.988674816437 -0.000000002441 -425.988674816894 -0.000000000457 -425.988674816967 -0.000000000073 -425.988674816971 -0.000000000004 -425.988674816970 0.000000000001 -425.988674816970 0.000000000001 -425.988674817 48 0.0000 4.215152846813e+02 -2.022450814752e+03 6.576889598583e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221123470 LenY= 3221074629 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 -425.757380425363 -425.842479100691 -0.085098675328 -425.964332632596 -0.121853531904 -425.980713987534 -0.016381354939 -425.984531964848 -0.003817977314 -425.987571519371 -0.003039554523 -425.988560287060 -0.000988767689 -425.989189987260 -0.000629700201 -425.989665917273 -0.000475930012 -425.990129204244 -0.000463286972 -425.990426308908 -0.000297104663 -425.990554645668 -0.000128336760 -425.990675393442 -0.000120747775 -425.990738449889 -0.000063056447 -425.990782745156 -0.000044295267 -425.990795485730 -0.000012740574 -425.990796752509 -0.000001266779 -425.990761329310 0.000035423199 -425.990761548079 -0.000000218769 -425.990761558350 -0.000000010271 -425.990761564310 -0.000000005960 -425.990761565699 -0.000000001389 -425.990761566512 -0.000000000813 -425.990761566990 -0.000000000478 -425.990761567315 -0.000000000325 -425.990761567635 -0.000000000321 -425.990761568155 -0.000000000520 -425.990761568738 -0.000000000583 -425.990761569187 -0.000000000449 -425.990761570063 -0.000000000876 -425.990761572979 -0.000000002916 -425.990761574723 -0.000000001744 -425.990761574938 -0.000000000215 -425.990761574936 0.000000000002 -425.990761574936 -0.000000000000 -425.990761575 35 -0.0000 4.215222890289e+02 -2.021441650719e+03 6.571778598416e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221123470 LenY= 3221074629 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 -425.755972276939 -425.841978890014 -0.086006613075 -425.965634380387 -0.123655490373 -425.982227438264 -0.016593057877 -425.986114341693 -0.003886903429 -425.989223584694 -0.003109243001 -425.990249373300 -0.001025788606 -425.990916662479 -0.000667289179 -425.991421663572 -0.000505001093 -425.991940167955 -0.000518504383 -425.992283017652 -0.000342849697 -425.992418426885 -0.000135409234 -425.992546854577 -0.000128427691 -425.992611414137 -0.000064559561 -425.992645275840 -0.000033861703 -425.992656571888 -0.000011296048 -425.992625956095 0.000030615794 -425.992626245556 -0.000000289462 -425.992626283249 -0.000000037693 -425.992626309520 -0.000000026271 -425.992626327207 -0.000000017687 -425.992626343537 -0.000000016330 -425.992626350189 -0.000000006652 -425.992626353678 -0.000000003489 -425.992626355211 -0.000000001532 -425.992626356296 -0.000000001085 -425.992626357197 -0.000000000901 -425.992626359115 -0.000000001918 -425.992626365073 -0.000000005958 -425.992626371525 -0.000000006452 -425.992626371957 -0.000000000432 -425.992626371969 -0.000000000012 -425.992626372 32 0.0000 4.215041637409e+02 -2.019967238740e+03 6.564495949848e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221123470 LenY= 3221074629 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 -425.753776909649 -425.840935649384 -0.087158739735 -425.966656489955 -0.125720840571 -425.983535084625 -0.016878594670 -425.987501537542 -0.003966452918 -425.990688890901 -0.003187353358 -425.991768541376 -0.001079650475 -425.992480250406 -0.000711709030 -425.993024630718 -0.000544380311 -425.993606778217 -0.000582147500 -425.993977473473 -0.000370695256 -425.994119194500 -0.000141721027 -425.994255571441 -0.000136376941 -425.994308874918 -0.000053303477 -425.994332265735 -0.000023390817 -425.994335742246 -0.000003476510 -425.994312728962 0.000023013283 -425.994312938236 -0.000000209274 -425.994312954957 -0.000000016720 -425.994312970583 -0.000000015626 -425.994312979182 -0.000000008599 -425.994312988504 -0.000000009323 -425.994312993908 -0.000000005403 -425.994312995740 -0.000000001832 -425.994312996459 -0.000000000719 -425.994312997121 -0.000000000662 -425.994312997999 -0.000000000878 -425.994313000146 -0.000000002147 -425.994313003298 -0.000000003151 -425.994313004047 -0.000000000750 -425.994313004057 -0.000000000010 -425.994313004061 -0.000000000004 -425.994313004 32 0.0000 4.214980063749e+02 -2.018681611405e+03 6.558088438124e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221123470 LenY= 3221074629 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 -425.753729187188 -425.841325948416 -0.087596761228 -425.967961659826 -0.126635711410 -425.984865656353 -0.016903996527 -425.988878132062 -0.004012475709 -425.992113056023 -0.003234923960 -425.993225609743 -0.001112553720 -425.993969913047 -0.000744303304 -425.994533665895 -0.000563752848 -425.995122084681 -0.000588418785 -425.995507919488 -0.000385834808 -425.995650644681 -0.000142725193 -425.995783960758 -0.000133316077 -425.995830843271 -0.000046882513 -425.995852926461 -0.000022083190 -425.995856229110 -0.000003302649 -425.995856943806 -0.000000714696 -425.995834598782 0.000022345023 -425.995834784533 -0.000000185751 -425.995834789831 -0.000000005297 -425.995834794577 -0.000000004747 -425.995834795636 -0.000000001059 -425.995834796544 -0.000000000908 -425.995834797582 -0.000000001039 -425.995834798751 -0.000000001169 -425.995834799403 -0.000000000652 -425.995834799897 -0.000000000493 -425.995834800573 -0.000000000677 -425.995834801894 -0.000000001320 -425.995834803069 -0.000000001175 -425.995834803267 -0.000000000197 -425.995834803277 -0.000000000010 -425.995834803276 0.000000000001 -425.995834803 33 0.0000 4.214890194504e+02 -2.017294692048e+03 6.551195016449e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221123470 LenY= 3221074629 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 -425.751348576135 -425.840089174150 -0.088740598014 -425.968817910044 -0.128728735895 -425.985920179463 -0.017102269419 -425.990012465237 -0.004092285774 -425.993318820415 -0.003306355177 -425.994461891214 -0.001143070799 -425.995203779974 -0.000741888760 -425.995803325767 -0.000599545793 -425.996433840222 -0.000630514455 -425.996830696312 -0.000396856091 -425.996978695555 -0.000147999243 -425.997111447136 -0.000132751580 -425.997155438300 -0.000043991165 -425.997169613799 -0.000014175499 -425.997172285628 -0.000002671829 -425.997147229508 0.000025056119 -425.997147447512 -0.000000218004 -425.997147455655 -0.000000008142 -425.997147465506 -0.000000009851 -425.997147468221 -0.000000002715 -425.997147470792 -0.000000002571 -425.997147472761 -0.000000001969 -425.997147473508 -0.000000000748 -425.997147473591 -0.000000000083 -425.997147473614 -0.000000000022 -425.997147473637 -0.000000000023 -425.997147473652 -0.000000000015 -425.997147473676 -0.000000000024 -425.997147473751 -0.000000000076 -425.997147473786 -0.000000000035 -425.997147473789 -0.000000000003 -425.997147474 32 -0.0000 4.214709782548e+02 -2.015897279967e+03 6.544297824420e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221123470 LenY= 3221074629 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 -425.753102512767 -425.841697822387 -0.088595309621 -425.969959792985 -0.128261970598 -425.987089450699 -0.017129657714 -425.991206205265 -0.004116754566 -425.994522642430 -0.003316437165 -425.995674884208 -0.001152241778 -425.996466054464 -0.000791170256 -425.997045551403 -0.000579496939 -425.997669711540 -0.000624160137 -425.998051983083 -0.000382271543 -425.998192831949 -0.000140848866 -425.998325372787 -0.000132540838 -425.998367457115 -0.000042084328 -425.998377699989 -0.000010242874 -425.998380020720 -0.000002320730 -425.998353674185 0.000026346535 -425.998353932189 -0.000000258004 -425.998353954200 -0.000000022010 -425.998353972911 -0.000000018711 -425.998353983008 -0.000000010097 -425.998353994375 -0.000000011367 -425.998354000529 -0.000000006154 -425.998354002098 -0.000000001569 -425.998354002456 -0.000000000358 -425.998354002799 -0.000000000343 -425.998354003217 -0.000000000418 -425.998354003962 -0.000000000745 -425.998354005159 -0.000000001197 -425.998354005654 -0.000000000495 -425.998354005671 -0.000000000017 -425.998354005679 -0.000000000008 -425.998354006 32 0.0000 4.214874513890e+02 -2.014762613782e+03 6.538530074717e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221123470 LenY= 3221074629 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 -425.751659315488 -425.840992955078 -0.089333639590 -425.970809636295 -0.129816681217 -425.988068867742 -0.017259231446 -425.992254347667 -0.004185479925 -425.995616237573 -0.003361889907 -425.996785263918 -0.001169026345 -425.997545454971 -0.000760191053 -425.998161990332 -0.000616535361 -425.998809039760 -0.000647049428 -425.999205727668 -0.000396687908 -425.999345773589 -0.000140045920 -425.999474839455 -0.000129065866 -425.999517313344 -0.000042473889 -425.999525805658 -0.000008492314 -425.999528770746 -0.000002965089 -425.999495136061 0.000033634685 -425.999495377342 -0.000000241281 -425.999495397344 -0.000000020002 -425.999495412005 -0.000000014660 -425.999495420584 -0.000000008579 -425.999495430391 -0.000000009807 -425.999495435214 -0.000000004823 -425.999495436299 -0.000000001085 -425.999495436495 -0.000000000196 -425.999495436633 -0.000000000138 -425.999495436753 -0.000000000120 -425.999495436925 -0.000000000172 -425.999495437282 -0.000000000356 -425.999495437585 -0.000000000304 -425.999495437609 -0.000000000023 -425.999495437615 -0.000000000006 -425.999495437612 0.000000000003 -425.999495438 33 -0.0000 4.214435912854e+02 -2.013177602123e+03 6.530839646839e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221123470 LenY= 3221074629 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 -425.751897351300 -425.841586616237 -0.089689264937 -425.971636370758 -0.130049754521 -425.989004194783 -0.017367824025 -425.993218558073 -0.004214363290 -425.996616614842 -0.003398056769 -425.997805172404 -0.001188557563 -425.998590009876 -0.000784837472 -425.999199267156 -0.000609257280 -425.999858017495 -0.000658750340 -426.000254698181 -0.000396680685 -426.000384039668 -0.000129341487 -426.000509786846 -0.000125747178 -426.000545208351 -0.000035421505 -426.000555249208 -0.000010040857 -426.000557355806 -0.000002106598 -426.000524761348 0.000032594459 -426.000525030741 -0.000000269393 -426.000525046827 -0.000000016086 -426.000525051085 -0.000000004258 -426.000525053665 -0.000000002580 -426.000525055408 -0.000000001742 -426.000525056806 -0.000000001399 -426.000525057433 -0.000000000627 -426.000525057802 -0.000000000369 -426.000525057995 -0.000000000193 -426.000525058130 -0.000000000136 -426.000525058284 -0.000000000153 -426.000525058629 -0.000000000345 -426.000525058897 -0.000000000268 -426.000525058931 -0.000000000033 -426.000525058937 -0.000000000007 -426.000525059 32 0.0000 4.214692746181e+02 -2.012044406687e+03 6.525023445216e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221123470 LenY= 3221074629 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 -425.751673031154 -425.841730961226 -0.090057930072 -425.972651438078 -0.130920476852 -425.990001070528 -0.017349632450 -425.994255972754 -0.004254902226 -425.997674979434 -0.003419006680 -425.998875500162 -0.001200520728 -425.999665930471 -0.000790430309 -426.000277092746 -0.000611162274 -426.000948160171 -0.000671067426 -426.001341551280 -0.000393391109 -426.001472285791 -0.000130734511 -426.001586833436 -0.000114547645 -426.001617170989 -0.000030337554 -426.001626657789 -0.000009486800 -426.001629103433 -0.000002445644 -426.001597970123 0.000031133310 -426.001598246203 -0.000000276080 -426.001598263851 -0.000000017648 -426.001598268936 -0.000000005085 -426.001598272288 -0.000000003352 -426.001598274650 -0.000000002362 -426.001598276237 -0.000000001587 -426.001598276992 -0.000000000755 -426.001598277152 -0.000000000160 -426.001598277195 -0.000000000043 -426.001598277200 -0.000000000005 -426.001598277 27 0.0000 4.214464512008e+02 -2.010606228988e+03 6.517948325758e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221123470 LenY= 3221074629 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 -425.752370032317 -425.842526091141 -0.090156058824 -425.973524243016 -0.130998151875 -425.990908957572 -0.017384714556 -425.995185808801 -0.004276851228 -425.998624912782 -0.003439103981 -425.999829219004 -0.001204306222 -426.000606895012 -0.000777676008 -426.001226959266 -0.000620064254 -426.001888600319 -0.000661641053 -426.002284960661 -0.000396360343 -426.002409400132 -0.000124439470 -426.002538824609 -0.000129424477 -426.002572526284 -0.000033701675 -426.002583869320 -0.000011343036 -426.002586313203 -0.000002443883 -426.002546200647 0.000040112555 -426.002546440647 -0.000000240000 -426.002546451675 -0.000000011028 -426.002546454725 -0.000000003050 -426.002546456706 -0.000000001981 -426.002546458330 -0.000000001625 -426.002546459945 -0.000000001615 -426.002546460751 -0.000000000806 -426.002546461206 -0.000000000454 -426.002546461489 -0.000000000283 -426.002546461808 -0.000000000319 -426.002546462252 -0.000000000444 -426.002546462884 -0.000000000632 -426.002546463070 -0.000000000186 -426.002546463079 -0.000000000009 -426.002546463081 -0.000000000003 -426.002546463 32 0.0000 4.214395614922e+02 -2.009081836663e+03 6.510346204319e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221123470 LenY= 3221074629 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 -425.752252329005 -425.842731532098 -0.090479203092 -425.974255688157 -0.131524156060 -425.991729146177 -0.017473458020 -425.996032111238 -0.004302965060 -425.999477116783 -0.003445005545 -426.000689359558 -0.001212242775 -426.001499567925 -0.000810208367 -426.002105163242 -0.000605595317 -426.002761415787 -0.000656252545 -426.003163995099 -0.000402579312 -426.003298342871 -0.000134347772 -426.003415322473 -0.000116979602 -426.003444218910 -0.000028896437 -426.003453391124 -0.000009172214 -426.003455956651 -0.000002565527 -426.003408565621 0.000047391030 -426.003408791867 -0.000000226246 -426.003408800601 -0.000000008733 -426.003408803463 -0.000000002863 -426.003408804834 -0.000000001371 -426.003408805805 -0.000000000971 -426.003408806636 -0.000000000832 -426.003408807127 -0.000000000490 -426.003408807259 -0.000000000133 -426.003408807312 -0.000000000052 -426.003408807345 -0.000000000033 -426.003408807377 -0.000000000032 -426.003408807447 -0.000000000069 -426.003408807529 -0.000000000083 -426.003408807550 -0.000000000021 -426.003408807552 -0.000000000002 -426.003408808 32 0.0000 4.214334982735e+02 -2.007698695167e+03 6.503457535999e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221123470 LenY= 3221074629 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 -425.752882708265 -425.843459988644 -0.090577280379 -425.975006868063 -0.131546879419 -425.992463978929 -0.017457110867 -425.996788973469 -0.004324994540 -426.000259705098 -0.003470731629 -426.001483444133 -0.001223739035 -426.002284418412 -0.000800974279 -426.002901910186 -0.000617491774 -426.003557331321 -0.000655421135 -426.003962720387 -0.000405389066 -426.004094359479 -0.000131639092 -426.004215200115 -0.000120840636 -426.004243743941 -0.000028543826 -426.004255547183 -0.000011803242 -426.004258179924 -0.000002632741 -426.004258780367 -0.000000600443 -426.004216177309 0.000042603058 -426.004216386393 -0.000000209084 -426.004216391482 -0.000000005088 -426.004216393283 -0.000000001802 -426.004216393486 -0.000000000202 -426.004216393547 -0.000000000061 -426.004216393572 -0.000000000025 -426.004216393586 -0.000000000014 -426.004216393602 -0.000000000017 -426.004216393613 -0.000000000011 -426.004216393619 -0.000000000005 -426.004216393623 -0.000000000004 -426.004216393628 -0.000000000005 -426.004216393633 -0.000000000005 -426.004216393644 -0.000000000011 -426.004216393640 0.000000000005 -426.004216394 33 0.0000 4.214305286406e+02 -2.006272978265e+03 6.496324451130e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221123470 LenY= 3221074629 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 -425.753763053793 -425.844255288220 -0.090492234427 -425.975771896881 -0.131516608661 -425.993273372424 -0.017501475543 -425.997613429479 -0.004340057055 -426.001085142871 -0.003471713392 -426.002303785942 -0.001218643071 -426.003099013081 -0.000795227140 -426.003705291447 -0.000606278366 -426.004373593141 -0.000668301694 -426.004767410405 -0.000393817263 -426.004894705854 -0.000127295450 -426.005015895557 -0.000121189703 -426.005048351481 -0.000032455924 -426.005058130119 -0.000009778638 -426.005060682294 -0.000002552175 -426.005017917904 0.000042764390 -426.005018140385 -0.000000222480 -426.005018147225 -0.000000006840 -426.005018151178 -0.000000003953 -426.005018152484 -0.000000001306 -426.005018153450 -0.000000000966 -426.005018154511 -0.000000001061 -426.005018155420 -0.000000000909 -426.005018155790 -0.000000000369 -426.005018156051 -0.000000000262 -426.005018156308 -0.000000000256 -426.005018156640 -0.000000000332 -426.005018156992 -0.000000000353 -426.005018157128 -0.000000000135 -426.005018157135 -0.000000000008 -426.005018157133 0.000000000002 -426.005018157 32 0.0000 4.214142038978e+02 -2.004761506689e+03 6.488844303239e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221123470 LenY= 3221074629 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 -425.753584108558 -425.844448308795 -0.090864200237 -425.976403449603 -0.131955140808 -425.993946078025 -0.017542628422 -425.998314948318 -0.004368870293 -426.001807594089 -0.003492645771 -426.003036368095 -0.001228774007 -426.003851586765 -0.000815218670 -426.004451435063 -0.000599848298 -426.005117022832 -0.000665587769 -426.005506765415 -0.000389742583 -426.005630447592 -0.000123682178 -426.005747128674 -0.000116681082 -426.005778714254 -0.000031585580 -426.005789343255 -0.000010629001 -426.005791872536 -0.000002529280 -426.005752620557 0.000039251978 -426.005752841576 -0.000000221018 -426.005752848595 -0.000000007019 -426.005752854210 -0.000000005615 -426.005752855998 -0.000000001789 -426.005752857506 -0.000000001507 -426.005752859395 -0.000000001889 -426.005752861075 -0.000000001681 -426.005752861811 -0.000000000735 -426.005752862469 -0.000000000659 -426.005752863166 -0.000000000696 -426.005752863955 -0.000000000789 -426.005752864490 -0.000000000535 -426.005752864584 -0.000000000095 -426.005752864583 0.000000000001 -426.005752864588 -0.000000000005 -426.005752865 32 0.0000 4.214167447149e+02 -2.003397358419e+03 6.481990909972e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221123470 LenY= 3221074629 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 -425.782845352025 -425.846026406129 -0.063181054103 -425.926115202318 -0.080088796189 -425.940316146711 -0.014200944393 -425.942744978347 -0.002428831637 -425.944441809264 -0.001696830917 -425.944756197074 -0.000314387809 -425.944830146346 -0.000073949273 -425.944843810101 -0.000013663754 -425.944846774866 -0.000002964765 -425.944811363907 0.000035410959 -425.944811688189 -0.000000324282 -425.944811763390 -0.000000075201 -425.944811802946 -0.000000039555 -425.944811837670 -0.000000034725 -425.944811842358 -0.000000004688 -425.944811843076 -0.000000000719 -425.944811843168 -0.000000000092 -425.944811843191 -0.000000000023 -425.944811843200 -0.000000000009 -425.944811843 20 0.9326 4.212130386543e+02 -2.023395548483e+03 6.584052036445e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221123470 LenY= 3221074629 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. 0.9326 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -425.787574690043 -425.850584247804 -0.063009557761 -425.931044302597 -0.080460054793 -425.945710501291 -0.014666198694 -425.948281448901 -0.002570947610 -425.949975022139 -0.001693573239 -425.950262262501 -0.000287240361 -425.950328348274 -0.000066085773 -425.950341855496 -0.000013507223 -425.950344764576 -0.000002909080 -425.950310797246 0.000033967330 -425.950311175511 -0.000000378265 -425.950311255139 -0.000000079628 -425.950311292092 -0.000000036952 -425.950311322506 -0.000000030415 -425.950311327286 -0.000000004780 -425.950311328236 -0.000000000950 -425.950311328374 -0.000000000139 -425.950311328412 -0.000000000037 -425.950311328423 -0.000000000011 -425.950311328 20 0.9813 4.211960931181e+02 -2.023212311499e+03 6.583265334551e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221123470 LenY= 3221074629 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. 0.9813 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -425.792055103709 -425.855358258064 -0.063303154355 -425.937786153069 -0.082427895005 -425.953463429819 -0.015677276750 -425.956383013680 -0.002919583862 -425.958134477345 -0.001751463665 -425.958391747712 -0.000257270368 -425.958452250020 -0.000060502307 -425.958467536593 -0.000015286573 -425.958470648796 -0.000003112203 -425.958432772638 0.000037876158 -425.958433161240 -0.000000388602 -425.958433245919 -0.000000084679 -425.958433284049 -0.000000038131 -425.958433316878 -0.000000032828 -425.958433321627 -0.000000004750 -425.958433322646 -0.000000001019 -425.958433322815 -0.000000000168 -425.958433322859 -0.000000000044 -425.958433322865 -0.000000000006 -425.958433323 20 1.0063 4.211845936593e+02 -2.023131654971e+03 6.582887198658e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221123470 LenY= 3221074629 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. 1.0063 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -425.795366764664 -425.859186907981 -0.063820143317 -425.945014920585 -0.085828012604 -425.962365396715 -0.017350476130 -425.965888124032 -0.003522727317 -425.967722663402 -0.001834539370 -425.967957544486 -0.000234881084 -425.968017746700 -0.000060202214 -425.968037410363 -0.000019663663 -425.968041231238 -0.000003820875 -425.968004762242 0.000036468995 -425.968005185902 -0.000000423659 -425.968005276481 -0.000000090579 -425.968005319471 -0.000000042990 -425.968005355529 -0.000000036057 -425.968005362133 -0.000000006604 -425.968005363350 -0.000000001217 -425.968005363505 -0.000000000155 -425.968005363549 -0.000000000044 -425.968005363554 -0.000000000004 -425.968005364 20 1.0193 4.211738238052e+02 -2.023141596835e+03 6.582908800151e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221123470 LenY= 3221074629 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. 1.0193 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -425.797374508499 -425.861454677914 -0.064080169415 -425.951527675898 -0.090072997984 -425.971403276278 -0.019875600379 -425.975901247745 -0.004497971467 -425.977846539044 -0.001945291299 -425.978075417276 -0.000228878232 -425.978140347596 -0.000064930320 -425.978166570875 -0.000026223279 -425.978171591874 -0.000005020999 -425.978131087192 0.000040504682 -425.978131562979 -0.000000475787 -425.978131670565 -0.000000107586 -425.978131725766 -0.000000055201 -425.978131768980 -0.000000043214 -425.978131775849 -0.000000006869 -425.978131777285 -0.000000001437 -425.978131777475 -0.000000000189 -425.978131777490 -0.000000000015 -425.978131777503 -0.000000000013 -425.978131778 20 1.0265 4.211647735491e+02 -2.023250530223e+03 6.583389676868e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221123470 LenY= 3221074629 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. 1.0265 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -425.798788962664 -425.845103980423 -0.046315017759 -425.962500043643 -0.117396063220 -425.979867852345 -0.017367808702 -425.985600673698 -0.005732821353 -425.987872519668 -0.002271845970 -425.988057319850 -0.000184800183 -425.988134384850 -0.000077065000 -425.988163297176 -0.000028912326 -425.988169751464 -0.000006454288 -425.988119576705 0.000050174759 -425.988120002802 -0.000000426097 -425.988120111608 -0.000000108806 -425.988120170726 -0.000000059118 -425.988120219479 -0.000000048753 -425.988120227155 -0.000000007676 -425.988120228501 -0.000000001345 -425.988120228716 -0.000000000215 -425.988120228755 -0.000000000039 -425.988120228758 -0.000000000003 -425.988120229 20 1.0310 4.211590077856e+02 -2.023467752117e+03 6.584383422621e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221123470 LenY= 3221074629 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. 1.0310 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -425.800517145298 -425.846205031710 -0.045687886412 -425.962988029875 -0.116782998165 -425.985927470018 -0.022939440143 -425.993298794344 -0.007371324326 -425.997229072980 -0.003930278637 -425.997426649355 -0.000197576374 -425.997531222230 -0.000104572875 -425.997585558289 -0.000054336059 -425.997594832638 -0.000009274349 -425.997596627791 -0.000001795153 -425.997545933637 0.000050694154 -425.997546192502 -0.000000258865 -425.997546232008 -0.000000039506 -425.997546246069 -0.000000014061 -425.997546259088 -0.000000013020 -425.997546263725 -0.000000004636 -425.997546264692 -0.000000000967 -425.997546264782 -0.000000000091 -425.997546264796 -0.000000000014 -425.997546264802 -0.000000000006 -425.997546265 21 1.0339 4.211585044341e+02 -2.023801931649e+03 6.585931112369e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221123470 LenY= 3221074629 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. 1.0339 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -425.803043041210 -425.847907272668 -0.044864231459 -425.958603556332 -0.110696283663 -425.987755064535 -0.029151508204 -425.997971817459 -0.010216752923 -426.005556051235 -0.007584233776 -426.005898673565 -0.000342622330 -426.006014165781 -0.000115492217 -426.006126678060 -0.000112512279 -426.006142786539 -0.000016108479 -426.006147081074 -0.000004294536 -426.006106498543 0.000040582531 -426.006106784948 -0.000000286405 -426.006106842183 -0.000000057235 -426.006106869135 -0.000000026952 -426.006106890563 -0.000000021428 -426.006106899136 -0.000000008573 -426.006106900210 -0.000000001074 -426.006106900312 -0.000000000102 -426.006106900337 -0.000000000025 -426.006106900341 -0.000000000003 -426.006106900 21 1.0358 4.211651934206e+02 -2.024254780197e+03 6.588034847553e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221123470 LenY= 3221074629 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. 1.0358 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -425.806151513069 -425.850278099800 -0.044126586731 -425.948856424228 -0.098578324428 -425.981347811845 -0.032491387618 -425.999676713052 -0.018328901207 -426.011929812466 -0.012253099414 -426.013314946412 -0.001385133946 -426.013443488486 -0.000128542074 -426.013627654647 -0.000184166161 -426.013660223754 -0.000032569107 -426.013670008010 -0.000009784256 -426.013619156445 0.000050851565 -426.013619507815 -0.000000351370 -426.013619596736 -0.000000088922 -426.013619643181 -0.000000046445 -426.013619679438 -0.000000036257 -426.013619691606 -0.000000012167 -426.013619692745 -0.000000001140 -426.013619692912 -0.000000000166 -426.013619692947 -0.000000000035 -426.013619692954 -0.000000000006 -426.013619693 21 1.0370 4.211804554644e+02 -2.024827182011e+03 6.590692760874e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221123470 LenY= 3221074629 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. 1.0370 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -425.809346392761 -425.853002322078 -0.043655929317 -425.935823706851 -0.082821384773 -425.960286673156 -0.024462966305 -425.996193983462 -0.035907310306 -426.010610846540 -0.014416863079 -426.019456916518 -0.008846069977 -426.019662510057 -0.000205593539 -426.019970826743 -0.000308316686 -426.020054079842 -0.000083253100 -426.020079813740 -0.000025733897 -426.020082269520 -0.000002455781 -426.020024105129 0.000058164392 -426.020024357934 -0.000000252805 -426.020024400573 -0.000000042639 -426.020024416816 -0.000000016244 -426.020024431467 -0.000000014651 -426.020024435316 -0.000000003849 -426.020024436213 -0.000000000897 -426.020024436346 -0.000000000133 -426.020024436373 -0.000000000027 -426.020024436373 -0.000000000000 -426.020024436 22 1.0376 4.212044304138e+02 -2.025502245279e+03 6.593821209450e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221123470 LenY= 3221074629 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. 1.0376 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -425.812313476937 -425.855777943178 -0.043464466241 -425.924096247464 -0.068318304286 -425.921546607000 0.002549640464 -425.985776156847 -0.064229549847 -425.990308686341 -0.004532529494 -426.004501992280 -0.014193305939 -426.023901646306 -0.019399654027 -426.024654219431 -0.000752573125 -426.025035386067 -0.000381166636 -426.025356113935 -0.000320727868 -426.025412341277 -0.000056227342 -426.025416945428 -0.000004604152 -426.025356478904 0.000060466525 -426.025356750841 -0.000000271937 -426.025356787039 -0.000000036198 -426.025356802714 -0.000000015675 -426.025356806485 -0.000000003771 -426.025356808236 -0.000000001751 -426.025356808545 -0.000000000309 -426.025356808678 -0.000000000133 -426.025356808725 -0.000000000048 -426.025356808729 -0.000000000003 -426.025356809 23 1.0378 4.212357313747e+02 -2.026233890020e+03 6.597198088396e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221123470 LenY= 3221074629 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 -425.814902673307 -425.858406908519 -0.043504235212 -425.917632293281 -0.059225384762 -425.885356836648 0.032275456633 -425.972704942777 -0.087348106129 -425.977462221607 -0.004757278830 -425.981995532188 -0.004533310581 -425.950364787451 0.031630744737 -425.957303579947 -0.006938792496 -425.949645976737 0.007657603210 -425.944165532339 0.005480444398 -425.944111263287 0.000054269051 -425.946801896978 -0.002690633691 -425.956406662113 -0.009604765135 -425.978474339219 -0.022067677105 -426.004782502271 -0.026308163052 -426.018969328837 -0.014186826566 -426.024608751291 -0.005639422453 -426.026363986849 -0.001755235558 -426.027315981714 -0.000951994865 -426.027471243120 -0.000155261406 -426.027699373351 -0.000228130231 -426.027677210361 0.000022162990 -426.027526331842 0.000150878519 -425.982585815411 0.044940516430 -425.982972982006 -0.000387166595 -425.996671677954 -0.013698695948 -426.018508457134 -0.021836779180 -426.029106772135 -0.010598315001 -426.029493425329 -0.000386653194 -426.029616242745 -0.000122817416 -426.029692793872 -0.000076551127 -426.029716359712 -0.000023565840 -426.029721050697 -0.000004690985 -426.029721615183 -0.000000564486 -426.029721798292 -0.000000183109 -426.029721845157 -0.000000046865 -426.029721853787 -0.000000008630 -426.029721855514 -0.000000001727 -426.029721855663 -0.000000000148 -426.029721855683 -0.000000000020 -426.029721855689 -0.000000000007 -426.029721856 42 1.0377 4.212711904363e+02 -2.026954766411e+03 6.600503760660e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221123470 LenY= 3221074629 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. 1.0377 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -425.817062979742 -425.860714716085 -0.043651736343 -425.915856929391 -0.055142213306 -425.858741477074 0.057115452317 -425.959065776957 -0.100324299883 -425.971441455370 -0.012375678413 -425.964525849587 0.006915605783 -425.949542764289 0.014983085298 -425.949502281210 0.000040483079 -425.961033517841 -0.011531236631 -425.988859871867 -0.027826354026 -426.014737206149 -0.025877334283 -426.025450156859 -0.010712950710 -426.029904571307 -0.004454414448 -426.031485839620 -0.001581268313 -426.032269770424 -0.000783930804 -426.031366073680 0.000903696744 -426.030881164366 0.000484909314 -426.031766237747 -0.000885073381 -426.032684433070 -0.000918195323 -426.032892219581 -0.000207786511 -426.033111490024 -0.000219270443 -426.033233218066 -0.000121728042 -426.033265611043 -0.000032392978 -426.033268971553 -0.000003360510 -426.033269057891 -0.000000086338 -426.033269063413 -0.000000005522 -426.033269063535 -0.000000000122 -426.033269063770 -0.000000000235 -426.033269063876 -0.000000000106 -426.033269063883 -0.000000000007 -426.033269064 31 1.0375 4.213048436159e+02 -2.027549723853e+03 6.603193716589e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221123470 LenY= 3221074629 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. 1.0375 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -425.818805177315 -425.862645361798 -0.043840184484 -425.917538602545 -0.054893240746 -425.847490258170 0.070048344375 -425.949131551952 -0.101641293782 -425.964643994169 -0.015512442217 -425.956792473140 0.007851521029 -425.949527985218 0.007264487922 -425.949254749326 0.000273235892 -425.949258054874 -0.000003305548 -425.949283667991 -0.000025613116 -425.949281575920 0.000002092071 -425.949284688137 -0.000003112217 -425.949285519703 -0.000000831566 -425.949256079630 0.000029440073 -425.949256313475 -0.000000233845 -425.949256670810 -0.000000357334 -425.949256755739 -0.000000084929 -425.949256274625 0.000000481114 -425.949256249941 0.000000024684 -425.949256251082 -0.000000001141 -425.949256252012 -0.000000000930 -425.949256252600 -0.000000000588 -425.949256252793 -0.000000000193 -425.949256252849 -0.000000000056 -425.949256252862 -0.000000000014 -425.949256252868 -0.000000000006 -425.949256252869 -0.000000000001 -425.949256253 28 0.9969 4.212356094058e+02 -2.027542757575e+03 6.602808585743e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221123470 LenY= 3221074629 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. 0.9969 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -425.819681834874 -425.863678494504 -0.043996659630 -425.910407879572 -0.046729385069 -425.833750982435 0.076656897137 -425.942918269488 -0.109167287053 -425.953083553815 -0.010165284327 -425.957187838695 -0.004104284881 -425.951414792984 0.005773045711 -425.951359912722 0.000054880263 -425.951388723380 -0.000028810658 -425.951420904250 -0.000032180870 -425.951423308053 -0.000002403803 -425.951426337669 -0.000003029616 -425.951402553967 0.000023783702 -425.951402766732 -0.000000212764 -425.951402690210 0.000000076522 -425.951403074050 -0.000000383841 -425.951402923769 0.000000150281 -425.951402790851 0.000000132919 -425.951402795233 -0.000000004382 -425.951402800581 -0.000000005348 -425.951402803093 -0.000000002512 -425.951402803652 -0.000000000559 -425.951402803785 -0.000000000133 -425.951402803817 -0.000000000032 -425.951402803819 -0.000000000002 -425.951402803824 -0.000000000005 -425.951402804 27 0.9951 4.212736295996e+02 -2.028235796589e+03 6.605914349885e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221123470 LenY= 3221074629 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. 0.9951 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -425.820666451328 -425.865039636912 -0.044373185584 -425.917177444163 -0.052137807251 -425.844685893689 0.072491550473 -425.948829498235 -0.104143604545 -425.964205084725 -0.015375586490 -425.961118099714 0.003086985011 -425.953129891154 0.007988208560 -425.953149073331 -0.000019182178 -425.953117643083 0.000031430249 -425.953160044049 -0.000042400967 -425.953159079933 0.000000964116 -425.953160769066 -0.000001689133 -425.953152668442 0.000008100624 -425.953152781740 -0.000000113298 -425.953153079016 -0.000000297277 -425.953154526648 -0.000001447631 -425.953153017947 0.000001508700 -425.953153010478 0.000000007469 -425.953153039783 -0.000000029305 -425.953153053975 -0.000000014192 -425.953153057784 -0.000000003809 -425.953153058341 -0.000000000556 -425.953153058456 -0.000000000115 -425.953153058492 -0.000000000036 -425.953153058495 -0.000000000003 -425.953153058493 0.000000000002 -425.953153058 27 0.9941 4.212951743383e+02 -2.028341479579e+03 6.606213688921e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221123470 LenY= 3221074629 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. 0.9941 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -425.822095897619 -425.866421202500 -0.044325304881 -425.920720041959 -0.054298839459 -425.852594813960 0.068125227999 -425.954784828763 -0.102190014803 -425.971179984665 -0.016395155902 -425.963489338171 0.007690646494 -425.954911224162 0.008578114009 -425.954512975199 0.000398248963 -425.954416831379 0.000096143820 -425.954465250050 -0.000048418671 -425.954464688648 0.000000561403 -425.954465824002 -0.000001135354 -425.954467233195 -0.000001409193 -425.954455318561 0.000011914633 -425.954455503518 -0.000000184956 -425.954455533836 -0.000000030318 -425.954455620294 -0.000000086458 -425.954455650930 -0.000000030636 -425.954455517336 0.000000133594 -425.954455516468 0.000000000867 -425.954455518535 -0.000000002067 -425.954455519677 -0.000000001141 -425.954455520024 -0.000000000347 -425.954455520118 -0.000000000094 -425.954455520139 -0.000000000022 -425.954455520147 -0.000000000008 -425.954455520144 0.000000000003 -425.954455520 28 0.9929 4.213132939253e+02 -2.028127411221e+03 6.604982778643e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221123470 LenY= 3221074629 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. 0.9929 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -425.823506928682 -425.867823493556 -0.044316564874 -425.927740448829 -0.059916955273 -425.866778201620 0.060962247209 -425.962773154456 -0.095994952837 -425.976336591292 -0.013563436835 -425.968177590417 0.008159000875 -425.956698557718 0.011479032698 -425.955618590911 0.001079966807 -425.955429042645 0.000189548266 -425.955481152855 -0.000052110210 -425.955482411529 -0.000001258674 -425.955482179808 0.000000231721 -425.955483542384 -0.000001362576 -425.955488174217 -0.000004631833 -425.955488308406 -0.000000134189 -425.955488086109 0.000000222297 -425.955488756860 -0.000000670751 -425.955488657948 0.000000098912 -425.955488408327 0.000000249621 -425.955488412393 -0.000000004065 -425.955488416463 -0.000000004070 -425.955488418535 -0.000000002073 -425.955488419016 -0.000000000481 -425.955488419152 -0.000000000136 -425.955488419183 -0.000000000031 -425.955488419192 -0.000000000009 -425.955488419189 0.000000000003 -425.955488419 28 0.9920 4.212808691223e+02 -2.027409755087e+03 6.601519895247e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221123470 LenY= 3221074629 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. 0.9920 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -425.823301636848 -425.868065187698 -0.044763550849 -425.930415557450 -0.062350369752 -425.872899663790 0.057515893660 -425.967108391496 -0.094208727706 -425.979173342704 -0.012064951208 -425.971919211617 0.007254131087 -425.958976473361 0.012942738255 -425.958970709651 0.000005763710 -425.969123524989 -0.010152815338 -425.994322371967 -0.025198846978 -426.022094310177 -0.027771938210 -426.032025743137 -0.009931432959 -426.037224377994 -0.005198634857 -426.039071547181 -0.001847169187 -426.040645806433 -0.001574259253 -426.039380886376 0.001264920057 -426.039243000130 0.000137886246 -426.039704877917 -0.000461877787 -426.039757549521 -0.000052671605 -426.039056105406 0.000701444115 -426.039055899357 0.000000206050 -426.038980774421 0.000075124936 -426.041663151176 -0.002682376755 -426.042037447295 -0.000374296119 -426.042042988082 -0.000005540787 -426.042043673006 -0.000000684924 -426.042043831337 -0.000000158331 -426.042043838934 -0.000000007597 -426.042043840354 -0.000000001420 -426.042043840527 -0.000000000173 -426.042043840553 -0.000000000026 -426.042043840559 -0.000000000005 -426.042043841 33 1.0369 4.214162933149e+02 -2.027724592568e+03 6.603295885712e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221123470 LenY= 3221074629 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. 1.0369 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -425.825216854316 -425.869380583798 -0.044163729482 -425.934219190601 -0.064838606803 -425.873316536193 0.060902654408 -425.959937198984 -0.086620662791 -425.973089583387 -0.013152384403 -425.964769204461 0.008320378926 -425.956937255023 0.007831949438 -425.956464226756 0.000473028267 -425.956414708260 0.000049518496 -425.956446452088 -0.000031743828 -425.956447145152 -0.000000693063 -425.956448650097 -0.000001504945 -425.956449630818 -0.000000980721 -425.956447048869 0.000002581950 -425.956447259777 -0.000000210909 -425.956447394677 -0.000000134900 -425.956447596476 -0.000000201799 -425.956447396932 0.000000199544 -425.956447246310 0.000000150622 -425.956447247288 -0.000000000978 -425.956447248648 -0.000000001360 -425.956447249489 -0.000000000841 -425.956447249788 -0.000000000299 -425.956447249865 -0.000000000077 -425.956447249884 -0.000000000019 -425.956447249890 -0.000000000007 -425.956447249892 -0.000000000002 -425.956447250 28 0.9917 4.212880975705e+02 -2.026203722846e+03 6.595477607848e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221123470 LenY= 3221074629 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 0.9917 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -425.826323083039 -425.870436351606 -0.044113268567 -425.936096282545 -0.065659930939 -425.886427344983 0.049668937562 -425.974506254802 -0.088078909819 -425.982276562540 -0.007770307737 -425.978565604231 0.003710958309 -425.996096584296 -0.017530980065 -426.011595952038 -0.015499367743 -426.007511317480 0.004084634558 -426.030290401405 -0.022779083925 -426.040118097964 -0.009827696559 -426.041629089151 -0.001510991187 -426.042777022107 -0.001147932956 -426.043666391875 -0.000889369769 -426.043676580750 -0.000010188875 -426.043696814013 -0.000020233263 -426.043726205746 -0.000029391733 -426.043729468036 -0.000003262290 -426.043729993579 -0.000000525543 -426.043744250494 -0.000014256915 -426.043744597622 -0.000000347128 -426.043744635410 -0.000000037788 -426.043744649185 -0.000000013775 -426.043744651963 -0.000000002778 -426.043744652918 -0.000000000955 -426.043744653279 -0.000000000361 -426.043744653407 -0.000000000128 -426.043744653438 -0.000000000031 -426.043744653443 -0.000000000005 -426.043744653 30 1.0371 4.213592910310e+02 -2.026136241568e+03 6.595646071946e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221123470 LenY= 3221074629 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. 1.0371 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -425.826870491111 -425.870982472680 -0.044111981570 -425.941416622800 -0.070434150120 -425.896359084580 0.045057538220 -425.974465343801 -0.078106259221 -425.979991474075 -0.005526130274 -425.976838795300 0.003152678774 -425.992963764225 -0.016124968924 -426.025968468628 -0.033004704403 -426.008727925800 0.017240542828 -426.007596065781 0.001131860019 -425.998867589966 0.008728475815 -425.998871823686 -0.000004233720 -426.030346062382 -0.031474238696 -426.041608661537 -0.011262599155 -426.044473642782 -0.002864981245 -426.044719642580 -0.000245999798 -426.044781098514 -0.000061455934 -426.044842718788 -0.000061620273 -426.044855213360 -0.000012494572 -426.044861463644 -0.000006250284 -426.044861980698 -0.000000517054 -426.044862139454 -0.000000158757 -426.044862185013 -0.000000045559 -426.044862191410 -0.000000006397 -426.044862192408 -0.000000000999 -426.044862192484 -0.000000000075 -426.044862192489 -0.000000000005 -426.044862192491 -0.000000000002 -426.044862192 29 1.0370 4.213595740265e+02 -2.025263195348e+03 6.591274219229e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221123470 LenY= 3221074629 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. 1.0370 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -425.827685938610 -425.871664568026 -0.043978629416 -425.941018908536 -0.069354340511 -425.893415200122 0.047603708414 -425.974001904450 -0.080586704327 -425.980488552253 -0.006486647803 -425.976520190107 0.003968362146 -425.959904903525 0.016615286582 -425.959895606618 0.000009296907 -425.968606139048 -0.008710532430 -425.993849378269 -0.025243239221 -426.022956036223 -0.029106657954 -426.037305383234 -0.014349347011 -426.041820089366 -0.004514706132 -426.043678245831 -0.001858156465 -426.044343132129 -0.000664886298 -426.045071867556 -0.000728735428 -426.045623481571 -0.000551614015 -426.045478087993 0.000145393578 -426.045631884966 -0.000153796972 -426.045701514671 -0.000069629705 -426.045719010928 -0.000017496257 -426.045725973427 -0.000006962499 -426.045728365140 -0.000002391712 -426.045729756002 -0.000001390862 -426.045730207009 -0.000000451006 -426.045730246927 -0.000000039919 -426.045730250403 -0.000000003475 -426.045730251446 -0.000000001043 -426.045730251491 -0.000000000045 -426.045730251490 0.000000000001 -426.045730251 31 1.0373 4.213661586836e+02 -2.024827583502e+03 6.589005857817e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221123470 LenY= 3221074629 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. 1.0373 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -425.828998534603 -425.872631375462 -0.043632840860 -425.942840426249 -0.070209050787 -425.897698331287 0.045142094962 -425.975433068188 -0.077734736900 -425.980667114989 -0.005234046801 -425.977624784372 0.003042330617 -425.993920135308 -0.016295350936 -426.027714310604 -0.033794175296 -426.011234547918 0.016479762685 -426.008766709973 0.002467837945 -426.030065013538 -0.021298303565 -426.042301629514 -0.012236615976 -426.042663201904 -0.000361572389 -426.042746584861 -0.000083382958 -426.046114894814 -0.003368309953 -426.046376462820 -0.000261568006 -426.046571630202 -0.000195167382 -426.046596561054 -0.000024930852 -426.046606463654 -0.000009902600 -426.046603433430 0.000003030224 -426.046604106752 -0.000000673322 -426.046604316205 -0.000000209453 -426.046604472271 -0.000000156065 -426.046604585259 -0.000000112988 -426.046604596964 -0.000000011705 -426.046604598372 -0.000000001408 -426.046604598670 -0.000000000297 -426.046604598736 -0.000000000067 -426.046604598747 -0.000000000011 -426.046604598751 -0.000000000004 -426.046604599 31 1.0372 4.213399056006e+02 -2.023883297947e+03 6.584394492988e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221123470 LenY= 3221074629 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. 1.0372 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -425.829485620863 -425.873112900033 -0.043627279170 -425.943937749963 -0.070824849930 -425.898433463063 0.045504286900 -425.976077429007 -0.077643965944 -425.981064452478 -0.004987023471 -425.978122999500 0.002941452978 -425.998340925439 -0.020217925940 -426.031169164189 -0.032828238750 -426.016691207185 0.014477957005 -426.011549553711 0.005141653473 -426.011532053163 0.000017500548 -426.037899059010 -0.026367005847 -426.045823333452 -0.007924274442 -426.047179239760 -0.001355906307 -426.047290127198 -0.000110887438 -426.047340751680 -0.000050624482 -426.047374012236 -0.000033260557 -426.047379010354 -0.000004998117 -426.047380096134 -0.000001085780 -426.047380309992 -0.000000213858 -426.047380373332 -0.000000063341 -426.047380397414 -0.000000024081 -426.047380400966 -0.000000003552 -426.047380401341 -0.000000000376 -426.047380401377 -0.000000000035 -426.047380401378 -0.000000000001 -426.047380401 27 1.0375 4.213323089380e+02 -2.023141919665e+03 6.580682622080e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221123470 LenY= 3221074629 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. 1.0375 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 0.000 103.744 0.242 113.002 -3.078 6.856 88.951 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 C C C C H H H H H H H H C C C H C H C H H H H O 13 13 13 13 1 1 1 1 1 1 1 1 13 13 13 1 13 1 13 1 1 1 1 17 -0.00185 -0.19971 0.04214 -0.07786 -0.00153 -0.00306 0.01394 0.01365 -0.01551 -0.00104 0.00096 -0.00007 -0.07023 0.09891 0.11694 -0.00814 -0.02681 -0.00932 0.00623 0.00353 0.01352 0.00195 0.00058 0.05527 -1.03841 -112.25494 23.68467 -43.76442 -3.40851 -6.84594 31.15800 30.51331 -34.65817 -2.32215 2.13666 -0.14705 -39.47768 55.59861 65.73012 -18.19345 -15.06916 -20.84038 3.50185 7.89213 30.22056 4.36374 1.30568 -16.75181 -0.37053 -40.05535 8.45128 -15.61623 -1.21624 -2.44280 11.11795 10.88791 -12.36690 -0.82860 0.76242 -0.05247 -14.08662 19.83897 23.45414 -6.49188 -5.37705 -7.43637 1.24955 2.81611 10.78345 1.55709 0.46590 -5.97746 -0.34638 -37.44422 7.90036 -14.59824 -1.13696 -2.28356 10.39319 10.17814 -11.56072 -0.77459 0.71271 -0.04905 -13.16834 18.54570 21.92521 -6.06868 -5.02653 -6.95160 1.16809 2.63253 10.08049 1.45559 0.43553 -5.58780 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 -0.000840 -0.950816 -0.003461 -0.056099 -0.009433 -0.004512 0.005949 0.009771 0.009990 0.008468 0.002954 0.006805 0.075160 -0.312870 -0.287294 -0.032310 0.001121 -0.015524 -0.001891 0.006129 0.002150 0.001598 0.006165 -0.276138 -0.003205 0.444519 -0.004290 0.037002 0.002230 0.003982 0.067181 -0.026593 -0.006904 -0.017662 0.004527 -0.008805 0.100238 -0.212101 -0.299691 0.031309 -0.000974 0.011516 0.015002 -0.000653 -0.001898 -0.001297 -0.001678 -0.130855 0.004045 0.506297 0.007751 0.019097 0.007203 0.000530 -0.073130 0.016823 -0.003086 0.009194 -0.007480 0.002001 -0.175398 0.524970 0.586985 0.001000 -0.000148 0.004008 -0.013110 -0.005476 -0.000252 -0.000301 -0.004486 0.406993 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 -0.008917 0.394901 -0.003570 -0.009508 0.005259 -0.003403 0.014391 0.005422 -0.000969 -0.005884 -0.002062 -0.007087 0.007318 -0.008693 -0.066857 0.026379 0.000415 -0.047063 -0.005874 0.006907 0.002329 -0.001168 0.002896 0.008480 -0.000582 -0.234855 0.000475 0.032379 0.000887 -0.009024 0.014442 -0.018426 -0.000119 -0.001576 0.010134 0.005839 -0.039166 0.045995 0.250220 0.010687 -0.004887 -0.006190 0.000383 0.000831 -0.006313 0.005877 -0.000657 -0.002299 0.006193 0.057915 0.009528 0.010442 -0.001632 -0.003523 0.019761 -0.068982 0.013728 -0.001423 0.000627 0.002597 0.078989 -0.259131 -0.212731 0.009528 0.001962 0.012210 0.010190 -0.000020 -0.004008 0.000378 -0.000063 -0.280940 0.5852 0.7645 -0.2702 0.6357 -0.2257 0.7382 -0.5034 0.6038 0.6181 -0.0122 0.0017 0.0106 -1.64 0.222 1.418 -0.585 0.079 0.506 -0.547 0.074 0.473 1 C 13 0.9562 -0.2515 0.1497 -0.0153 0.4678 0.8837 0.2923 0.8473 -0.4435 -1.0914 0.541 0.5504 -146.461 72.599 73.861 -52.261 25.905 26.356 -48.854 24.217 24.637 2 C 13 0.408 0.8101 -0.4211 0.9094 -0.3196 0.2662 -0.081 0.4915 0.8671 -0.011 -0.0021 0.0131 -1.481 -0.277 1.759 -0.529 -0.099 0.628 -0.494 -0.093 0.587 3 C 13 0.9283 0.1173 -0.3527 0.3623 -0.4977 0.7881 0.083 0.8594 0.5045 -0.0696 0.0274 0.0422 -9.34 3.675 5.665 -3.333 1.311 2.021 -3.115 1.226 1.89 4 C 13 0.9287 -0.3631 -0.0755 0.3671 0.8713 0.3256 -0.0524 -0.3301 0.9425 -0.0116 0.0038 0.0077 -6.169 2.047 4.122 -2.201 0.73 1.471 -2.058 0.683 1.375 5 H 1 0.7588 0.2781 0.5889 -0.3987 0.9134 0.0824 -0.515 -0.2973 0.804 -0.0128 0.0051 0.0076 -6.809 2.748 4.062 -2.43 0.98 1.449 -2.271 0.916 1.355 6 H 1 -0.149 -0.1191 0.9816 0.9603 -0.2541 0.1149 0.2358 0.9598 0.1522 -0.0777 0.0039 0.0739 -41.467 2.064 39.403 -14.797 0.737 14.06 -13.832 0.689 13.143 7 H 1 0.0764 0.7983 0.5974 0.9578 -0.2254 0.1787 -0.2773 -0.5586 0.7818 -0.0777 0.0051 0.0726 -41.458 2.698 38.76 -14.793 0.963 13.831 -13.829 0.9 12.929 8 H 1 0.0226 0.7544 -0.656 0.4372 0.5826 0.6851 0.8991 -0.3023 -0.3167 -0.0189 0.0085 0.0104 -10.068 4.542 5.526 -3.592 1.621 1.972 -3.358 1.515 1.843 9 H 1 0.2122 0.9753 0.061 0.6188 -0.1824 0.764 0.7563 -0.1244 -0.6423 -0.019 0.0083 0.0108 -10.154 4.406 5.749 -3.623 1.572 2.051 -3.387 1.47 1.918 10 H 1 -0.5234 -0.0879 0.8476 0.1949 0.956 0.2194 0.8295 -0.28 0.4832 -0.0138 0.0043 0.0096 -7.365 2.268 5.097 -2.628 0.809 1.819 -2.457 0.756 1.7 11 H 1 0.3994 0.8645 -0.3052 -0.3149 0.442 0.8399 0.861 -0.2394 0.4487 -0.013 0.0012 0.0118 -6.934 0.629 6.306 -2.474 0.224 2.25 -2.313 0.21 2.103 12 H 1 0.1419 -0.2534 0.9569 0.9872 0.107 -0.118 -0.0725 0.9614 0.2654 -0.2021 0.0806 0.1215 -27.123 10.82 16.302 -9.678 3.861 5.817 -9.047 3.609 5.438 13 C 13 0.9694 -0.2146 -0.1191 0.2402 0.9292 0.281 0.0503 -0.301 0.9523 -0.3166 -0.2927 0.6093 -42.484 -39.278 81.762 -15.159 -14.015 29.175 -14.171 -13.102 27.273 14 C 13 0.7931 0.6046 -0.0736 -0.5541 0.7665 0.3249 0.2529 -0.2169 0.9429 -0.3615 -0.3415 0.703 -48.508 -45.831 94.34 -17.309 -16.354 33.663 -16.181 -15.288 31.468 15 C 13 0.9364 -0.3122 -0.1601 0.0555 -0.3187 0.9462 0.3464 0.895 0.2811 -0.0429 -0.0016 0.0445 -22.906 -0.843 23.749 -8.173 -0.301 8.474 -7.641 -0.281 7.922 16 H 1 0.58 -0.3904 0.715 0.3737 0.9074 0.1924 0.7239 -0.1556 -0.6721 -0.0052 -4.0E-4 0.0056 -0.696 -0.052 0.747 -0.248 -0.019 0.267 -0.232 -0.017 0.249 17 C 13 0.7942 0.6059 -0.0451 0.2025 -0.194 0.9599 -0.5729 0.7715 0.2768 -0.0511 2.0E-4 0.0508 -27.253 0.125 27.129 -9.725 0.045 9.68 -9.091 0.042 9.049 18 H 1 -0.1535 -0.3275 0.9323 0.9568 0.1865 0.223 -0.247 0.9262 0.2848 -0.0168 -0.0029 0.0197 -2.248 -0.396 2.644 -0.802 -0.141 0.943 -0.75 -0.132 0.882 19 C 13 -0.292 0.3981 0.8696 -0.4412 0.7507 -0.4917 0.8486 0.5272 0.0436 -0.0058 -0.0047 0.0105 -3.075 -2.507 5.583 -1.097 -0.895 1.992 -1.026 -0.836 1.862 20 H 1 0.4453 0.4611 0.7676 -0.5727 0.8056 -0.1517 0.6883 0.372 -0.6228 -0.0063 -0.0028 0.0091 -3.373 -1.493 4.866 -1.204 -0.533 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