Gaussian 16 21-Jan-2026 Gaussian 16 7-Dec-2021 ES64L-G16RevC.02 73 73 (5D, 7F) def2SVP 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 552.3489219999998 AuxInfo=1/0/N:33,44,8,19,57,68,29,31,40,42,4,6,15,17,53,55,64,66,27,28,38,39,2,3,13,14,51,52,62,63,26,37,1,12,50,61,25,24,49,72,23,48,73/E:(1,2)(3,4)(5,6)(7,8,9,10)(11,12,13,14)(15,16,17,18)(19,20,21,22)(23,24,25,26)(27,28,29,30)(31,32)(33,34)(35,36)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3,25.3,26.3,27.3,28.3,29.3,30.3,31.3,32.3,33.3,34.3,35.3,36.3,37.3,39.1,42.4,43.2/rA:73nC3C3C3C3HC3HC3HHHC3C3C3C3HC3HC3HHHPNC3C3C3C3C3HC3HC3HHHC3C3C3C3HC3HC3HHHP4O1C3C3C3C3HC3HC3HHHC3C3C3C3HC3HC3HHHOH2/rB:s1;s1;s2;s2;s3;s3;s4s6;s4;s6;s8;;s12;s12;s13;s13;s14;s14;s15s17;s15;s17;s19;s1s12;s23;s24;s25;s26;s26;s27;s27;s28;s28;s29s31;s29;s31;s33;s25;s37;s37;s38;s38;s39;s39;s40s42;s40;s42;s44;;s48;s48;s50;s50;s51;s51;s52;s52;s53s55;s53;s55;s57;s48;s61;s61;s62;s62;s63;s63;s64s66;s64;s66;s68;s48;s24s72;/rC:2.5906,-.7088,-1.1949;3.3635,-1.7372,-1.7557;3.1627,.5548,-.9851;4.6891,-1.4994,-2.1107;2.9343,-2.728,-1.9199;4.4836,.7866,-1.3584;2.5889,1.3625,-.5283;5.2492,-.2374,-1.9178;5.2839,-2.3064,-2.5433;4.9184,1.7763,-1.2039;6.2873,-.0509,-2.2017;.3292,-2.2294,-2.0707;-.1298,-3.5114,-1.7636;.3584,-1.7853,-3.4005;-.5771,-4.3493,-2.7858;-.1519,-3.853,-.7261;-.0928,-2.6257,-4.4139;.7279,-.7857,-3.6442;-.5624,-3.9053,-4.1067;-.9421,-5.3501,-2.5459;-.0759,-2.281,-5.4501;-.9171,-4.5601,-4.9058;.9004,-1.123,-.7039;-.0603,.302,-.9541;-1.3391,.3526,-1.2297;-2.2048,-.8424,-1.1703;-2.9941,-1.2144,-2.2658;-2.2462,-1.5888,.0164;-3.7848,-2.3561,-2.1859;-2.9643,-.6255,-3.1848;-3.0711,-2.7065,.1002;-1.6545,-1.2817,.8824;-3.8279,-3.0984,-1.0036;-4.3771,-2.6653,-3.0493;-3.1158,-3.2754,1.0308;-4.4613,-3.986,-.9428;-1.9246,1.6626,-1.5228;-3.2869,1.8992,-1.2646;-1.1183,2.7042,-2.0175;-3.8244,3.1629,-1.4791;-3.9147,1.1003,-.8664;-1.666,3.9612,-2.2393;-.0682,2.5178,-2.2518;-3.016,4.1923,-1.9649;-4.8784,3.348,-1.2637;-1.0405,4.7647,-2.6326;-3.4427,5.1832,-2.1358;.798,.8822,1.7994;1.2029,-.5209,1.2174;2.0106,1.314,3.0527;1.737,2.3444,3.9615;3.2409,.6483,3.0876;2.6985,2.7085,4.9008;.7734,2.8606,3.9393;4.1974,1.0173,4.0319;3.4424,-.1594,2.3807;3.9266,2.0451,4.9355;2.4879,3.5109,5.6111;5.1571,.497,4.0638;4.6774,2.3304,5.676;-.8413,.7501,2.5389;-1.8648,1.5963,2.099;-1.115,-.2648,3.4662;-3.1629,1.4213,2.5788;-1.6445,2.3809,1.3717;-2.4119,-.433,3.9429;-.3167,-.9293,3.8073;-3.4355,.4065,3.4953;-3.9632,2.0788,2.2321;-2.6286,-1.2248,4.6632;-4.4532,.2681,3.8676;.7463,1.9509,.6768;.3589,1.2313,-.381; g16 /opt/share/sw/Gaussian16/g16/l1.exe "/tmp/Gau-3549290.inp" -scrdir="/tmp/" oldchk=int1NHsalt_wB97XD_def2svp_SMD-DCM_ener_optqstmax3_freq.chk chk=int1NHsalt_wB97XD_def2svp_SMD-DCM_irc.chk mem=100GB nproc=16 #p irc=(RCFC) uwb97xd scrf=(smd,solvent=dichloromethane) nosymm def2sv 1/10=5,18=10,26=3,29=2,38=1,44=3,172=1/1,23 2/12=2,15=1,29=1,40=1/2 3/5=43,7=101,11=2,14=-4,25=1,30=1,70=32201,71=2,72=9,74=-58,116=2,140=1/1,2,3 4/5=1/1 5/5=2,38=6,53=9/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1,31=1/1,2,10 10/6=1,13=1,31=1/2 6/7=2,8=2,9=2,10=2,28=1/1 7/10=1,25=1,30=1/1,2,3,16 1/18=10,26=3,44=3/23(2) 2/15=1,29=1/2 99/5=20/99 2/15=1,29=1/2 3/5=43,7=101,11=2,14=-2,25=1,30=1,70=32205,71=2,72=9,74=-58,116=2,140=1/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5,53=9/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1,31=1/1,2,10 10/6=1,13=1,31=1/2 7/10=1,25=1,30=1/1,2,3,16 1/18=10,26=3,44=3/23(-8) 2/15=1,29=1/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/5=20,9=1/99 preassociation Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 12 12 12 12 1 12 1 12 1 1 1 12 12 12 12 1 12 1 12 1 1 1 31 14 12 12 12 12 12 1 12 1 12 1 1 1 12 12 12 12 1 12 1 12 1 1 1 31 16 12 12 12 12 1 12 1 12 1 1 1 12 12 12 12 1 12 1 12 1 1 1 16 1 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 30.9737634 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 30.9737634 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 0 0 0 0 1 0 1 0 1 1 1 0 0 0 0 1 0 1 0 1 1 1 1 2 0 0 0 0 0 1 0 1 0 1 1 1 0 0 0 0 1 0 1 0 1 1 1 1 0 0 0 0 0 1 0 1 0 1 1 1 0 0 0 0 1 0 1 0 1 1 1 0 1 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 3.6000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 3.6000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 12.9400000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 3.6000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 3.6000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 12.9400000 5.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 3.6000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 3.6000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 (Enter /opt/share/sw/Gaussian16/g16/l101.exe) 0.10000e-02 0.10000e-05 F 73 1.00e+00 60 T 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. Grimme-D2 -0.0756731969 PCM SMD-Coulomb. Total charges None Matrix inversion Dichloromethane 8.930000 2.028346 0.0968629 0.0775488 0.0600592 -10.43253 -10.34523 -10.34472 -10.34086 -10.33814 -10.33622 -10.33612 -10.33345 -10.33256 -10.33164 -10.33087 -10.32922 -10.32818 -10.32776 -10.32672 -10.32640 -10.32564 -10.32552 -10.32525 -10.32481 -10.32478 -10.32466 -10.32405 -10.32378 -10.32375 -10.32282 -10.32205 -10.32158 -10.32066 -10.31997 -10.31989 -10.31973 -10.31911 -10.31902 -10.31871 -10.31668 -10.31615 -6.78591 -6.78170 -4.93939 -4.93762 -4.93537 -4.93513 -4.93338 -4.93227 -1.13776 -1.08839 -1.06552 -0.98716 -0.98018 -0.97781 -0.97216 -0.97182 -0.96893 -0.91108 -0.88558 -0.87311 -0.87083 -0.86537 -0.86306 -0.86093 -0.85961 -0.85744 -0.85721 -0.85642 -0.85472 -0.80830 -0.76594 -0.75045 -0.73227 -0.72478 -0.71769 -0.71505 -0.71402 -0.71317 -0.71037 -0.70783 -0.70536 -0.69613 -0.67870 -0.66900 -0.65414 -0.64311 -0.63044 -0.62782 -0.62351 -0.61344 -0.59520 -0.58889 -0.58190 -0.57654 -0.56583 -0.56501 -0.56267 -0.56153 -0.55870 -0.55503 -0.55292 -0.54956 -0.54261 -0.54163 -0.54070 -0.53603 -0.53233 -0.53127 -0.52888 -0.52739 -0.52482 -0.52424 -0.52314 -0.52058 -0.51290 -0.50128 -0.49474 -0.48667 -0.48452 -0.47888 -0.47593 -0.46885 -0.46439 -0.46061 -0.45900 -0.45456 -0.45234 -0.45007 -0.44635 -0.44584 -0.44439 -0.44336 -0.44065 -0.43722 -0.43327 -0.41552 -0.39558 -0.38761 -0.37538 -0.36969 -0.36532 -0.36121 -0.35993 -0.35804 -0.35429 -0.35029 -0.34959 -0.34834 -0.34522 -0.34352 -0.30405 -0.05316 0.00631 0.01686 0.01849 0.02513 0.02721 0.03269 0.03529 0.03989 0.04443 0.04621 0.04854 0.07860 0.11027 0.12225 0.12835 0.13928 0.14148 0.14304 0.14911 0.15088 0.16016 0.16383 0.16865 0.17388 0.18057 0.18194 0.18297 0.18541 0.18670 0.18795 0.19208 0.19599 0.19882 0.20217 0.20415 0.20600 0.20733 0.21291 0.21387 0.21906 0.22071 0.22165 0.22491 0.22888 0.23143 0.23323 0.23562 0.23711 0.24043 0.24158 0.24675 0.25044 0.25586 0.26350 0.27441 0.28330 0.30193 0.30662 0.31531 0.31971 0.32455 0.33110 0.33545 0.34063 0.34363 0.34773 0.35006 0.35108 0.35450 0.35499 0.35563 0.35789 0.36108 0.36173 0.36483 0.36678 0.36724 0.37317 0.37481 0.37907 0.38399 0.38989 0.39390 0.40785 0.41262 0.41589 0.42246 0.42735 0.43142 0.43608 0.43889 0.44359 0.44732 0.45598 0.45752 0.46352 0.46508 0.47815 0.48045 0.48466 0.48678 0.48967 0.49237 0.49304 0.50102 0.50212 0.50224 0.50820 0.51071 0.51114 0.51734 0.51824 0.52360 0.52473 0.52794 0.53530 0.53875 0.54009 0.54227 0.54307 0.54470 0.54784 0.55043 0.55340 0.55560 0.55859 0.55997 0.56225 0.56386 0.56484 0.56858 0.56972 0.57224 0.57571 0.57914 0.58039 0.58658 0.59190 0.59942 0.60540 0.60965 0.61139 0.61826 0.62621 0.63310 0.63502 0.64026 0.64325 0.64693 0.64800 0.65324 0.65834 0.66374 0.67047 0.67239 0.67511 0.68047 0.68525 0.68744 0.69212 0.69408 0.69960 0.70238 0.70838 0.71570 0.71711 0.71908 0.72178 0.72446 0.72618 0.72883 0.73101 0.73309 0.73427 0.73629 0.73665 0.74038 0.74308 0.74409 0.74706 0.75122 0.75227 0.75304 0.75650 0.75783 0.75922 0.76259 0.76558 0.76898 0.77271 0.77398 0.77624 0.77974 0.78329 0.78669 0.79122 0.79407 0.79640 0.80140 0.80312 0.80553 0.80838 0.81096 0.81356 0.81635 0.81975 0.82203 0.82459 0.82588 0.82823 0.83253 0.83482 0.83588 0.83927 0.84734 0.85054 0.85355 0.85763 0.86063 0.86713 0.86914 0.87198 0.87498 0.87658 0.87756 0.88410 0.88581 0.89247 0.89508 0.89822 0.90243 0.91281 0.92231 0.92773 0.93267 0.93569 0.94118 0.94307 0.95071 0.96676 0.97093 0.97532 0.98523 0.98643 0.99965 1.01043 1.01506 1.01703 1.02424 1.03233 1.03940 1.04722 1.05097 1.05606 1.06613 1.07331 1.07728 1.08860 1.09842 1.10463 1.10975 1.11892 1.12835 1.13345 1.14789 1.15322 1.15893 1.16421 1.17458 1.18136 1.18720 1.20226 1.22598 1.23140 1.23476 1.24124 1.24929 1.25655 1.26559 1.27201 1.27940 1.28618 1.29364 1.29577 1.29953 1.30677 1.30961 1.31084 1.31324 1.31433 1.31767 1.31887 1.32102 1.32272 1.32530 1.32807 1.33325 1.33530 1.34112 1.34410 1.34510 1.34850 1.35429 1.35772 1.35929 1.36437 1.36835 1.37121 1.37453 1.37619 1.37803 1.38355 1.39027 1.39595 1.40147 1.40203 1.40885 1.41884 1.43009 1.43481 1.45097 1.45977 1.46954 1.47876 1.53608 1.54052 1.57351 1.58169 1.60098 1.60721 1.60960 1.61403 1.61802 1.62400 1.64796 1.65309 1.66994 1.69032 1.70485 1.72839 1.73207 1.73808 1.74097 1.74641 1.74797 1.74884 1.75162 1.76231 1.76818 1.77173 1.77744 1.77803 1.78172 1.78511 1.78768 1.78832 1.79156 1.79606 1.79707 1.80372 1.80523 1.80796 1.81231 1.81503 1.81800 1.81857 1.82209 1.82428 1.82679 1.82880 1.82931 1.83115 1.83466 1.83600 1.83648 1.84006 1.84161 1.84394 1.84647 1.85051 1.85172 1.85700 1.85830 1.86663 1.86727 1.87799 1.88148 1.88636 1.88975 1.89143 1.89661 1.89794 1.90461 1.90714 1.90932 1.91642 1.92140 1.92378 1.93303 1.93862 1.94857 1.95150 1.95531 1.96736 1.97193 1.97874 1.98663 1.98731 1.99638 2.01443 2.01780 2.01981 2.02227 2.02505 2.02597 2.02645 2.02982 2.03063 2.03894 2.04654 2.04872 2.05034 2.05398 2.05682 2.06075 2.06171 2.06611 2.06709 2.06763 2.07182 2.07571 2.07840 2.08232 2.09022 2.09859 2.11381 2.12146 2.12784 2.13300 2.14961 2.15023 2.17280 2.18069 2.18342 2.18873 2.19171 2.20060 2.20877 2.21273 2.21986 2.22102 2.22358 2.23006 2.23389 2.23756 2.24066 2.24677 2.25142 2.25814 2.26257 2.26588 2.27455 2.28605 2.29105 2.31653 2.31758 2.34706 2.34989 2.35243 2.35516 2.35596 2.35931 2.36330 2.36399 2.36578 2.36677 2.36890 2.37059 2.37261 2.37495 2.37681 2.37963 2.38064 2.38518 2.39561 2.40216 2.40726 2.41040 2.41129 2.41420 2.41539 2.42058 2.42089 2.42310 2.42801 2.43489 2.43739 2.44227 2.44814 2.45791 2.46648 2.49072 2.50399 2.58140 2.58797 2.59751 2.59852 2.60145 2.60429 2.61874 2.64429 2.66214 2.67095 2.67419 2.68115 2.68501 2.68570 2.69037 2.69276 2.69313 2.69732 2.70257 2.70524 2.70768 2.71066 2.71202 2.71229 2.71482 2.72657 2.73746 2.75092 2.76141 2.79785 2.79993 2.80308 2.80396 2.80554 2.80615 2.80704 2.80774 2.81187 2.81500 2.81608 2.81839 2.82249 2.83059 2.85349 2.85876 2.86813 2.89186 2.89435 2.89900 2.92693 2.93831 2.93989 2.94233 2.94327 2.94799 2.95096 2.95326 2.95622 2.95752 2.96351 2.96856 2.96979 2.97953 3.00022 3.01616 3.08714 3.09400 3.10690 3.10832 3.11665 3.13027 3.16183 3.17520 3.18798 3.19410 3.19466 3.19587 3.21903 3.22482 3.27265 3.27602 3.27734 3.27776 3.28720 3.31514 3.38972 3.40303 3.67481 3.68122 3.68205 3.68544 3.69675 3.71132 3.74077 -77.34033 -77.33723 -19.26566 -19.24702 -14.51886 -10.43221 -10.34518 -10.34478 -10.34117 -10.33614 -10.33603 -10.33572 -10.33340 -10.33255 -10.33155 -10.33031 -10.32877 -10.32833 -10.32726 -10.32672 -10.32639 -10.32553 -10.32550 -10.32505 -10.32485 -10.32483 -10.32468 -10.32401 -10.32378 -10.32373 -10.32228 -10.32214 -10.32159 -10.32040 -10.32020 -10.31999 -10.31993 -10.31911 -10.31902 -10.31870 -10.31665 -10.31615 -6.78179 -6.78157 -4.93508 -4.93478 -4.93330 -4.93308 -4.93219 -4.92938 -1.13319 -1.08636 -1.06004 -0.98619 -0.97957 -0.97697 -0.97178 -0.97081 -0.96877 -0.90851 -0.88276 -0.87254 -0.87036 -0.86517 -0.86291 -0.86018 -0.85889 -0.85733 -0.85639 -0.85543 -0.85461 -0.80405 -0.76153 -0.74849 -0.73161 -0.72395 -0.71698 -0.71440 -0.71308 -0.71271 -0.71019 -0.70616 -0.70518 -0.69516 -0.67627 -0.66639 -0.65331 -0.64173 -0.62940 -0.62664 -0.62030 -0.60950 -0.59496 -0.58544 -0.58058 -0.57233 -0.56509 -0.56247 -0.56239 -0.56093 -0.55777 -0.55412 -0.55170 -0.54678 -0.54221 -0.54049 -0.53961 -0.53451 -0.53108 -0.53017 -0.52812 -0.52655 -0.52410 -0.52371 -0.52282 -0.52036 -0.50892 -0.50042 -0.49311 -0.48447 -0.48399 -0.47780 -0.47397 -0.46829 -0.46423 -0.45878 -0.45745 -0.45260 -0.45166 -0.44884 -0.44599 -0.44469 -0.44372 -0.44178 -0.44005 -0.43384 -0.42855 -0.41124 -0.39210 -0.38569 -0.37064 -0.36698 -0.36330 -0.36080 -0.35894 -0.35697 -0.35273 -0.35003 -0.34936 -0.34799 -0.34474 -0.34165 -0.07625 -0.04396 0.01036 0.01714 0.02197 0.02603 0.03153 0.03426 0.03631 0.04021 0.04495 0.04664 0.04937 0.08088 0.12071 0.12572 0.13366 0.13989 0.14225 0.14358 0.14951 0.15245 0.16072 0.16451 0.16901 0.17641 0.18097 0.18263 0.18348 0.18566 0.18806 0.18882 0.19237 0.19650 0.19917 0.20241 0.20480 0.20705 0.20807 0.21405 0.21422 0.22051 0.22134 0.22210 0.22716 0.22923 0.23183 0.23356 0.23625 0.23781 0.24102 0.24293 0.24807 0.25287 0.25638 0.26404 0.27525 0.28425 0.30291 0.30917 0.31610 0.32339 0.33019 0.33132 0.33562 0.34107 0.34409 0.34799 0.35032 0.35264 0.35506 0.35583 0.35599 0.35814 0.36160 0.36209 0.36583 0.36712 0.36892 0.37369 0.37570 0.38037 0.38473 0.39096 0.39460 0.40848 0.41298 0.41652 0.42285 0.42797 0.43161 0.43681 0.44042 0.44391 0.44943 0.45691 0.45818 0.46440 0.46630 0.47892 0.48115 0.48512 0.48701 0.49140 0.49324 0.49371 0.50142 0.50290 0.50390 0.50861 0.51172 0.51179 0.51803 0.51912 0.52440 0.52516 0.52855 0.53578 0.53905 0.54116 0.54264 0.54358 0.54557 0.54863 0.55078 0.55451 0.55625 0.55885 0.56103 0.56282 0.56470 0.56545 0.56892 0.57197 0.57261 0.57676 0.57978 0.58465 0.58932 0.59270 0.60084 0.60612 0.61000 0.61355 0.62019 0.62740 0.63356 0.63537 0.64050 0.64389 0.64777 0.64843 0.65385 0.66006 0.66480 0.67129 0.67445 0.67563 0.68197 0.68611 0.68776 0.69246 0.69465 0.70008 0.70355 0.70875 0.71624 0.71734 0.71988 0.72198 0.72501 0.72688 0.72894 0.73143 0.73406 0.73473 0.73671 0.73742 0.74076 0.74348 0.74424 0.74747 0.75182 0.75262 0.75381 0.75686 0.75810 0.76010 0.76328 0.76602 0.76979 0.77382 0.77436 0.77767 0.78056 0.78433 0.78728 0.79263 0.79466 0.79720 0.80215 0.80398 0.80621 0.80870 0.81132 0.81483 0.81717 0.82014 0.82269 0.82503 0.82639 0.82855 0.83310 0.83519 0.83646 0.83967 0.84770 0.85108 0.85426 0.85802 0.86151 0.86795 0.86994 0.87333 0.87637 0.87728 0.87810 0.88472 0.88621 0.89408 0.89605 0.89897 0.90332 0.91379 0.92313 0.92996 0.93655 0.93693 0.94278 0.94550 0.95132 0.96884 0.97362 0.97718 0.98757 0.98932 1.00191 1.01180 1.01580 1.01772 1.02499 1.03485 1.03987 1.04895 1.05235 1.05709 1.06661 1.07493 1.07952 1.09090 1.09926 1.10669 1.11013 1.12061 1.12995 1.13443 1.14864 1.15383 1.15964 1.16478 1.17591 1.18333 1.18772 1.20345 1.22720 1.23282 1.23760 1.24237 1.24968 1.25709 1.26615 1.27232 1.27987 1.28709 1.29453 1.29615 1.29985 1.30717 1.31005 1.31116 1.31347 1.31450 1.31795 1.31906 1.32149 1.32316 1.32572 1.32832 1.33351 1.33580 1.34170 1.34459 1.34524 1.34877 1.35461 1.35811 1.35965 1.36463 1.36852 1.37160 1.37497 1.37665 1.37844 1.38382 1.39120 1.39631 1.40180 1.40281 1.40934 1.41916 1.43032 1.43556 1.45234 1.46077 1.47137 1.47949 1.53778 1.54164 1.57532 1.58189 1.60216 1.60849 1.61067 1.61455 1.61903 1.62490 1.64846 1.65406 1.67228 1.69105 1.70549 1.72876 1.73263 1.73829 1.74116 1.74659 1.74828 1.74908 1.75205 1.76245 1.76853 1.77214 1.77774 1.77817 1.78225 1.78535 1.78801 1.78868 1.79193 1.79650 1.79737 1.80410 1.80578 1.80824 1.81254 1.81535 1.81827 1.81878 1.82239 1.82446 1.82687 1.82891 1.82958 1.83132 1.83481 1.83635 1.83679 1.84024 1.84194 1.84430 1.84676 1.85075 1.85226 1.85727 1.85845 1.86686 1.86758 1.87846 1.88175 1.88683 1.88998 1.89172 1.89697 1.89850 1.90479 1.90734 1.90977 1.91680 1.92201 1.92416 1.93339 1.93905 1.95000 1.95200 1.95556 1.96771 1.97291 1.97921 1.98689 1.98801 1.99669 2.01480 2.01870 2.02007 2.02269 2.02541 2.02617 2.02674 2.03032 2.03091 2.04001 2.04696 2.04894 2.05072 2.05405 2.05694 2.06094 2.06195 2.06625 2.06719 2.06792 2.07202 2.07586 2.07864 2.08252 2.09081 2.09919 2.11449 2.12183 2.12852 2.13342 2.15020 2.15102 2.17302 2.18074 2.18341 2.18890 2.19187 2.20094 2.20900 2.21290 2.21995 2.22114 2.22397 2.23021 2.23430 2.23784 2.24097 2.24694 2.25162 2.25877 2.26276 2.26636 2.27539 2.28623 2.29159 2.31675 2.31892 2.34764 2.35021 2.35311 2.35586 2.35625 2.35962 2.36352 2.36462 2.36648 2.36695 2.36955 2.37114 2.37275 2.37542 2.37720 2.37991 2.38092 2.38558 2.39590 2.40266 2.40772 2.41086 2.41183 2.41457 2.41584 2.42067 2.42099 2.42365 2.42839 2.43533 2.43786 2.44263 2.44983 2.45870 2.46673 2.49114 2.50407 2.58206 2.58816 2.59810 2.59863 2.60202 2.60458 2.61918 2.64466 2.66254 2.67172 2.67463 2.68145 2.68541 2.68619 2.69071 2.69324 2.69364 2.69759 2.70334 2.70565 2.70840 2.71088 2.71223 2.71304 2.71514 2.72715 2.74308 2.75279 2.76422 2.79955 2.80166 2.80322 2.80432 2.80573 2.80624 2.80726 2.80788 2.81195 2.81606 2.81702 2.81883 2.82340 2.83206 2.85463 2.86286 2.86982 2.89357 2.89537 2.90203 2.92807 2.93843 2.94019 2.94274 2.94345 2.94833 2.95110 2.95365 2.95696 2.95792 2.96419 2.96891 2.97094 2.97997 3.00057 3.01869 3.08758 3.09426 3.10787 3.10859 3.11729 3.13035 3.16189 3.17533 3.18856 3.19411 3.19478 3.19611 3.21910 3.22499 3.27401 3.27746 3.27762 3.27936 3.28802 3.31557 3.38996 3.40678 3.67560 3.68128 3.68268 3.68557 3.69682 3.71141 3.74087 -4.1962 -1.7602 -3.6896 5.8583 -187.5427 -205.4967 -203.2506 0.9421 6.3716 9.9645 11.2206 -6.7334 -4.4873 0.9421 6.3716 9.9645 51.4568 -10.7111 26.5131 -90.8222 17.1948 6.5789 20.0866 -2.0366 -66.5016 32.5176 -8988.2575 -5956.1794 -9066.1930 -205.7701 -821.3731 -176.2677 -1603.5402 -476.7643 -1181.9583 -2457.3888 -2857.6889 -2328.1065 -422.7962 -63.9402 225.3530 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 552.3489219999998 AuxInfo=1/0/N:33,44,8,19,29,31,40,42,4,6,15,17,27,28,38,39,2,3,13,14,26,37,1,12,25,24,23;57,68,53,55,64,66,51,52,62,63,50,61,72,49,48/E:(1,2)(3,4)(5,6,7,8)(9,10,11,12)(13,14,15,16)(17,18,19,20)(21,22)(23,24);(1,2)(3,4,5,6)(7,8,9,10)(11,12)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3,25.3,26.2;1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.1,15.4/rA:73nC3C3C3C3HC3HC3HHHC3C3C3C3HC3HC3HHHPN2C3C3C3C3C3HC3HC3HHHC3C3C3C3HC3HC3HHHP4O1C3C3C3C3HC3HC3HHHC3C3C3C3HC3HC3HHHOH/rB:s1;s1;s2;s2;s3;s3;s4s6;s4;s6;s8;;s12;s12;s13;s13;s14;s14;s15s17;s15;s17;s19;s1s12;s23;s24;s25;s26;s26;s27;s27;s28;s28;s29s31;s29;s31;s33;s25;s37;s37;s38;s38;s39;s39;s40s42;s40;s42;s44;;s48;s48;s50;s50;s51;s51;s52;s52;s53s55;s53;s55;s57;s48;s61;s61;s62;s62;s63;s63;s64s66;s64;s66;s68;s48;s72;/rC:2.5895,-.711,-1.1931;3.3643,-1.7376,-1.7534;3.1633,.5524,-.987;4.6896,-1.4994,-2.1107;2.9355,-2.7285,-1.9182;4.4843,.7857,-1.3584;2.593,1.3659,-.5407;5.2502,-.2378,-1.9181;5.2835,-2.306,-2.5453;4.9177,1.7762,-1.2053;6.2879,-.0509,-2.2033;.3363,-2.2396,-2.0729;-.1288,-3.5172,-1.7654;.3594,-1.7894,-3.4008;-.5796,-4.352,-2.7878;-.1499,-3.8592,-.7281;-.0938,-2.6268,-4.4146;.7282,-.7891,-3.6424;-.5634,-3.9065,-4.108;-.9476,-5.3521,-2.5493;-.0791,-2.2808,-5.4505;-.9187,-4.5605,-4.9076;.8877,-1.1176,-.7272;-.055,.2814,-.9851;-1.3259,.3398,-1.229;-2.2136,-.8432,-1.1628;-2.9946,-1.2159,-2.2626;-2.2528,-1.591,.0191;-3.7853,-2.3582,-2.1854;-2.9638,-.6252,-3.1806;-3.0738,-2.7113,.1009;-1.6587,-1.284,.8834;-3.8299,-3.1012,-1.0037;-4.3759,-2.668,-3.0499;-3.1174,-3.2835,1.0298;-4.4633,-3.989,-.9443;-1.9222,1.6605,-1.5253;-3.2822,1.899,-1.2651;-1.1203,2.7028,-2.019;-3.8226,3.1637,-1.4792;-3.9122,1.0999,-.8703;-1.6674,3.9616,-2.2395;-.069,2.5148,-2.2478;-3.017,4.1942,-1.9652;-4.8772,3.3466,-1.2635;-1.041,4.7654,-2.6317;-3.4441,5.1851,-2.1357;.7979,.8603,1.8203;1.2077,-.5087,1.2272;2.0123,1.3261,3.048;1.736,2.35,3.9619;3.2397,.652,3.0836;2.698,2.7094,4.9018;.7721,2.8652,3.9426;4.1948,1.0165,4.0304;3.44,-.1555,2.3763;3.9252,2.0445,4.9344;2.488,3.5096,5.6144;5.1528,.4934,4.0631;4.6763,2.3278,5.6753;-.8442,.7547,2.5364;-1.8674,1.6001,2.0969;-1.1136,-.2628,3.4643;-3.1639,1.4219,2.5786;-1.6552,2.3879,1.3709;-2.4095,-.4321,3.9417;-.3147,-.9267,3.8049;-3.4341,.4068,3.4949;-3.9649,2.0781,2.2319;-2.6244,-1.2242,4.6619;-4.4514,.2671,3.8677;.759,1.9898,.6969;.4533,1.537,-.1556; 0.0968141 0.0774538 0.0600059 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= 772 765 765 767 772 MxSgAt= 73 MxSgA2= 73. def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 73 73 73 1.00e+00 60 T 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 -0.0756724328 PCM SMD-Coulomb. Total charges None Matrix inversion Dichloromethane 8.930000 2.028346 def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 73 73 73 1.00e+00 60 T 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 -0.0756663761 PCM SMD-Coulomb. Total charges None Matrix inversion Dichloromethane 8.930000 2.028346 def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 73 73 73 1.00e+00 60 T 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 -0.0756648600 PCM SMD-Coulomb. Total charges None Matrix inversion Dichloromethane 8.930000 2.028346 def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 73 73 73 1.00e+00 60 T 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 -0.0756584277 PCM SMD-Coulomb. Total charges None Matrix inversion Dichloromethane 8.930000 2.028346 def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 73 73 73 1.00e+00 60 T 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 -0.0756573865 PCM SMD-Coulomb. Total charges None Matrix inversion Dichloromethane 8.930000 2.028346 def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 73 73 73 1.00e+00 60 T 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 -0.0756511124 PCM SMD-Coulomb. Total charges None Matrix inversion Dichloromethane 8.930000 2.028346 def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 73 73 73 1.00e+00 60 T 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 -0.0756449403 PCM SMD-Coulomb. Total charges None Matrix inversion Dichloromethane 8.930000 2.028346 def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 73 73 73 1.00e+00 60 T 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 -0.0756403567 PCM SMD-Coulomb. Total charges None Matrix inversion Dichloromethane 8.930000 2.028346 def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 73 73 73 1.00e+00 60 T 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 -0.0756351537 PCM SMD-Coulomb. Total charges None Matrix inversion Dichloromethane 8.930000 2.028346 def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 73 73 73 1.00e+00 60 T 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 -0.0756341599 PCM SMD-Coulomb. Total charges None Matrix inversion Dichloromethane 8.930000 2.028346 def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 73 73 73 1.00e+00 60 T 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 -0.0756323013 PCM SMD-Coulomb. Total charges None Matrix inversion Dichloromethane 8.930000 2.028346 def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 73 73 73 1.00e+00 60 T 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 -0.0756311046 PCM SMD-Coulomb. Total charges None Matrix inversion Dichloromethane 8.930000 2.028346 def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 73 73 73 1.00e+00 60 T 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 -0.0756334119 PCM SMD-Coulomb. Total charges None Matrix inversion Dichloromethane 8.930000 2.028346 def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 73 73 73 1.00e+00 60 T 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 -0.0756891177 PCM SMD-Coulomb. Total charges None Matrix inversion Dichloromethane 8.930000 2.028346 def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 73 73 73 1.00e+00 60 T 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 -0.0756987465 PCM SMD-Coulomb. Total charges None Matrix inversion Dichloromethane 8.930000 2.028346 def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 73 73 73 1.00e+00 60 T 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 -0.0757090341 PCM SMD-Coulomb. Total charges None Matrix inversion Dichloromethane 8.930000 2.028346 def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 73 73 73 1.00e+00 60 T 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 -0.0757189685 PCM SMD-Coulomb. Total charges None Matrix inversion Dichloromethane 8.930000 2.028346 def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 73 73 73 1.00e+00 60 T 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 -0.0757175361 PCM SMD-Coulomb. Total charges None Matrix inversion Dichloromethane 8.930000 2.028346 def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 73 73 73 1.00e+00 60 T 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 -0.0757246116 PCM SMD-Coulomb. Total charges None Matrix inversion Dichloromethane 8.930000 2.028346 def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 73 73 73 1.00e+00 60 T 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 -0.0757220597 PCM SMD-Coulomb. Total charges None Matrix inversion Dichloromethane 8.930000 2.028346 def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 73 73 73 1.00e+00 60 T 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 -0.0757222789 PCM SMD-Coulomb. Total charges None Matrix inversion Dichloromethane 8.930000 2.028346 def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 73 73 73 1.00e+00 60 T 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 -0.0757188151 PCM SMD-Coulomb. Total charges None Matrix inversion Dichloromethane 8.930000 2.028346 def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 73 73 73 1.00e+00 60 T 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 -0.0757144139 PCM SMD-Coulomb. Total charges None Matrix inversion Dichloromethane 8.930000 2.028346 def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 73 73 73 1.00e+00 60 T 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 -0.0757058819 PCM SMD-Coulomb. Total charges None Matrix inversion Dichloromethane 8.930000 2.028346 def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 73 73 73 1.00e+00 60 T 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 -0.0756973161 PCM SMD-Coulomb. Total charges None Matrix inversion Dichloromethane 8.930000 2.028346 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= 772 765 765 768 772 MxSgAt= 73 MxSgA2= 73. 1 open 1 1 1 -2314.49643175561 -2314.49766980479 -0.001238049181 -2314.49774705225 -0.000077247462 -2314.49787045037 -0.000123398121 -2314.49787430575 -0.000003855371 -2314.49787507402 -0.000000768275 -2314.49787527080 -0.000000196784 -2314.49787530467 -0.000000033862 -2314.49787531442 -0.000000009758 -2314.49787531608 -0.000000001661 -2314.49787531639 -0.000000000309 -2314.49787531653 -0.000000000133 -2314.49787531670 -0.000000000168 -2314.49787531674 -0.000000000040 -2314.49787532 14 0.7556 2.294470281391e+03 -1.627612923796e+04 6.215399608517e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 13421772800 LenX= 13420494341 LenY= 13419864699 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. 0.7556 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 0.000 0.000 0.000 0.000 0.000 0.000 527.875 15.943 525.815 7.340 -2.903 446.497 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 C C C C H C H C H H H C C C C H C H C H H H P N C C C C C H C H C H H H C C C C H C H C H H H P O C C C C H C H C H H H C C C C H C H C H H H O H 13 13 13 13 1 13 1 13 1 1 1 13 13 13 13 1 13 1 13 1 1 1 31 14 13 13 13 13 13 1 13 1 13 1 1 1 13 13 13 13 1 13 1 13 1 1 1 31 17 13 13 13 13 1 13 1 13 1 1 1 13 13 13 13 1 13 1 13 1 1 1 17 1 -0.00557 0.00794 0.00813 -0.00682 -0.00062 -0.00548 -0.00061 0.00846 0.00033 0.00031 -0.00069 0.12083 -0.00228 0.03010 0.00038 0.00025 0.01453 0.00073 -0.00121 -0.00006 0.00093 0.00011 0.97135 -0.01557 0.00468 -0.00028 0.00054 0.00145 0.00066 -0.00000 0.00008 0.00060 -0.00006 -0.00002 -0.00003 -0.00000 -0.00118 0.00139 0.00177 -0.00103 -0.00012 -0.00090 -0.00009 0.00141 0.00007 0.00004 -0.00011 0.02665 0.41224 0.01505 0.00333 -0.00049 0.00142 0.00008 -0.00003 0.00002 -0.00006 0.00010 -0.00000 0.00000 -0.00190 -0.00018 -0.00006 -0.00003 -0.00001 0.00003 -0.00000 -0.00006 -0.00001 -0.00000 0.00000 -0.00081 -0.00020 -6.26042 8.92934 9.13978 -7.66268 -2.79203 -6.15765 -2.73391 9.50559 1.48791 1.40731 -3.06773 135.83558 -2.56617 33.83884 0.42447 1.10563 16.33345 3.24674 -1.35559 -0.24724 4.14384 0.47338 1759.20339 -5.02931 5.25938 -0.31522 0.60571 1.62590 0.74104 -0.01342 0.09281 2.67765 -0.07154 -0.07508 -0.11198 -0.01087 -1.32892 1.56105 1.98726 -1.15398 -0.51860 -1.01496 -0.42242 1.58336 0.29107 0.18204 -0.47625 48.25834 -249.90012 16.91852 3.74405 -0.55008 1.60011 0.35011 -0.03606 0.10472 -0.07150 0.43036 -0.00780 0.01543 -2.14056 -0.19992 -0.06946 -0.02965 -0.03320 0.03117 -0.01236 -0.06379 -0.03091 -0.01639 0.02065 0.49366 -0.87279 -2.23388 3.18621 3.26130 -2.73423 -0.99627 -2.19720 -0.97553 3.39183 0.53092 0.50216 -1.09464 48.46951 -0.91567 12.07454 0.15146 0.39452 5.82818 1.15852 -0.48371 -0.08822 1.47862 0.16892 627.72752 -1.79458 1.87668 -0.11248 0.21613 0.58016 0.26442 -0.00479 0.03312 0.95545 -0.02553 -0.02679 -0.03996 -0.00388 -0.47419 0.55702 0.70910 -0.41177 -0.18505 -0.36216 -0.15073 0.56498 0.10386 0.06496 -0.16994 17.21978 -89.17058 6.03695 1.33597 -0.19628 0.57096 0.12493 -0.01287 0.03737 -0.02551 0.15356 -0.00278 0.00551 -0.76380 -0.07134 -0.02479 -0.01058 -0.01185 0.01112 -0.00441 -0.02276 -0.01103 -0.00585 0.00737 0.17615 -0.31143 -2.08825 2.97851 3.04870 -2.55599 -0.93132 -2.05397 -0.91193 3.17072 0.49631 0.46943 -1.02328 45.30987 -0.85598 11.28742 0.14159 0.36880 5.44825 1.08300 -0.45218 -0.08247 1.38224 0.15790 586.80709 -1.67760 1.75434 -0.10514 0.20204 0.54234 0.24718 -0.00448 0.03096 0.89317 -0.02386 -0.02504 -0.03735 -0.00362 -0.44328 0.52071 0.66288 -0.38493 -0.17299 -0.33855 -0.14090 0.52815 0.09709 0.06072 -0.15886 16.09725 -83.35771 5.64341 1.24888 -0.18349 0.53374 0.11679 -0.01203 0.03493 -0.02385 0.14355 -0.00260 0.00515 -0.71401 -0.06669 -0.02317 -0.00989 -0.01108 0.01040 -0.00412 -0.02128 -0.01031 -0.00547 0.00689 0.16467 -0.29113 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 0.012515 -0.012687 -0.008949 0.011307 0.001626 0.011306 -0.002054 -0.015961 0.001892 0.001284 0.004087 -0.048068 -0.011980 -0.028160 0.001539 -0.004397 -0.003827 -0.004936 -0.007856 -0.000705 -0.001773 -0.000685 -0.723748 -0.008635 -0.015172 0.003770 0.003756 0.010074 0.004102 0.001187 0.002856 0.007503 0.001422 0.000864 0.001511 0.000878 0.001816 -0.000710 -0.003927 0.001675 0.001097 0.001085 -0.000571 -0.003327 0.000118 -0.000218 -0.000369 -0.029249 -0.128546 -0.000184 -0.002809 0.000675 -0.000583 -0.000660 0.000252 0.002372 0.000011 -0.000382 0.000340 -0.000046 -0.000965 0.000345 0.000029 0.000287 -0.000100 0.000127 -0.001189 0.000541 0.000353 0.000045 0.000316 -0.004517 -0.004647 0.006673 -0.021290 -0.020184 0.008055 -0.000017 0.006431 0.003025 -0.020968 -0.000864 -0.000265 -0.003482 -0.029469 0.007470 -0.017980 0.001004 0.009701 -0.003139 -0.001197 0.002946 0.001568 -0.001443 0.000264 -0.225299 0.025135 -0.012729 0.000653 -0.002792 -0.004750 -0.002067 -0.001181 -0.000767 -0.005437 -0.000601 -0.000749 -0.000605 -0.000224 0.002899 -0.003089 -0.000633 0.001818 -0.000236 0.002120 0.001430 -0.002824 0.000259 0.000587 0.000657 0.064922 -0.113715 -0.003487 -0.000542 -0.000803 -0.000730 0.000504 -0.000422 -0.002318 -0.000317 0.000115 -0.000484 -0.000156 0.000023 0.000118 -0.001623 -0.000221 0.000867 -0.000796 -0.001831 -0.000526 -0.000115 -0.000627 -0.000353 -0.002887 0.006263 -0.019188 0.033977 0.029133 -0.019362 -0.001608 -0.017737 -0.000971 0.036929 -0.001029 -0.001019 -0.000605 0.077537 0.004510 0.046140 -0.002542 -0.005303 0.006966 0.006133 0.004910 -0.000863 0.003216 0.000422 0.949047 -0.016500 0.027901 -0.004423 -0.000964 -0.005324 -0.002035 -0.000005 -0.002089 -0.002067 -0.000821 -0.000114 -0.000906 -0.000654 -0.004715 0.003799 0.004560 -0.003492 -0.000862 -0.003204 -0.000858 0.006150 -0.000378 -0.000370 -0.000287 -0.035673 0.242261 0.003671 0.003351 0.000128 0.001313 0.000156 0.000170 -0.000054 0.000305 0.000268 0.000144 0.000201 0.000941 -0.000463 0.001594 -0.000066 -0.000767 0.000668 0.003019 -0.000014 -0.000239 0.000581 0.000037 0.007404 -0.001616 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 0.016118 -0.007104 -0.001888 0.004067 -0.001984 0.003280 0.001456 -0.005089 0.000769 0.000327 0.001022 0.031488 0.009991 0.004261 0.000136 0.006850 0.002077 0.001228 0.005391 0.001191 0.000174 0.000533 0.138795 0.007775 -0.005912 -0.006130 0.000908 -0.001703 -0.001075 -0.000561 0.000299 -0.000543 0.000683 0.000365 0.001388 0.000839 -0.003029 0.000196 -0.000851 -0.001020 -0.000679 -0.001005 -0.000644 0.000020 -0.000442 -0.000448 -0.000705 -0.040167 0.154609 0.008621 -0.000560 0.001100 0.000574 -0.000456 0.000551 0.001010 0.000148 0.000093 0.000267 0.000175 -0.002073 -0.001660 -0.000445 -0.000728 -0.001494 -0.000147 0.000233 -0.000431 -0.000616 0.000032 -0.000216 -0.001409 -0.002513 -0.030407 0.018278 0.024502 -0.011885 -0.003211 -0.008372 -0.001373 0.018934 -0.001011 -0.000916 -0.001170 0.061080 0.004851 0.004026 0.000421 0.001117 0.005619 -0.000692 0.002426 0.000460 0.000575 0.000366 -0.315435 0.010544 -0.000444 0.000327 0.003420 0.001800 -0.000469 0.001769 -0.001328 -0.005078 -0.000137 0.000825 -0.001039 0.000072 -0.001344 0.004767 0.001312 -0.000991 0.000084 -0.000946 0.000415 0.002979 0.000084 0.000102 0.000278 -0.017896 0.280738 0.011902 0.000135 0.002497 0.001325 -0.000308 0.000884 0.003255 0.000768 0.000171 0.000788 0.000360 -0.001407 -0.001134 -0.002307 -0.000644 -0.000396 -0.001153 -0.001908 -0.000898 -0.000441 -0.000886 -0.000554 -0.007679 0.001517 0.003109 -0.019894 -0.010245 0.008695 0.002439 0.008161 0.000796 -0.019060 -0.000002 0.000018 -0.001129 0.094870 0.005313 -0.006457 0.002251 0.002448 0.011113 -0.004982 0.001761 0.001088 -0.000050 0.000606 -1.107239 -0.026847 0.010008 0.002970 -0.000614 -0.001273 0.000766 -0.000284 0.000595 0.001000 0.000584 0.000333 -0.000630 0.000012 -0.001837 0.002145 0.002597 -0.001610 -0.000305 -0.001474 -0.001479 0.002232 -0.000167 -0.000347 -0.000165 0.029744 0.291222 0.009550 0.004599 0.001757 0.000885 0.001440 0.000477 0.001209 0.000743 0.000613 0.000287 0.000304 0.002800 0.000946 0.000716 0.000696 0.000911 0.000435 0.000137 0.000117 0.000335 0.000007 0.000161 0.005486 -0.001236 0.5379 -0.238 0.8087 -0.2215 0.8857 0.408 0.8134 0.3986 -0.4237 -0.0403 0.0041 0.0363 -5.412 0.547 4.865 -1.931 0.195 1.736 -1.805 0.182 1.623 1 C 13 0.1197 0.9549 0.2719 0.9423 -0.023 -0.3338 0.3125 -0.2962 0.9026 -0.0278 -0.019 0.0468 -3.737 -2.548 6.285 -1.333 -0.909 2.243 -1.246 -0.85 2.096 2 C 13 -0.5349 0.7495 0.39 0.7286 0.6429 -0.2362 0.4278 -0.1578 0.89 -0.0242 -0.0186 0.0427 -3.243 -2.49 5.733 -1.157 -0.889 2.046 -1.082 -0.831 1.912 3 C 13 0.3181 -0.2693 0.909 -0.104 0.9431 0.3158 0.9423 0.195 -0.272 -0.0261 0.0105 0.0156 -3.502 1.411 2.09 -1.25 0.504 0.746 -1.168 0.471 0.697 4 C 13 0.3721 -0.3449 0.8617 0.6005 0.7974 0.0598 0.7077 -0.4952 -0.5038 -0.004 -0.0013 0.0053 -2.119 -0.709 2.828 -0.756 -0.253 1.009 -0.707 -0.237 0.943 5 H 1 0.2557 -0.2882 0.9228 -0.1301 0.9356 0.3283 0.958 0.204 -0.2017 -0.0226 0.0088 0.0138 -3.034 1.186 1.847 -1.082 0.423 0.659 -1.012 0.396 0.616 6 C 13 0.8073 -0.2487 0.5351 -0.5434 0.0401 0.8385 0.23 0.9677 0.1028 -0.0034 -0.0 0.0035 -1.821 -0.023 1.844 -0.65 -0.008 0.658 -0.607 -0.008 0.615 7 H 1 -0.1061 0.9435 0.314 0.951 0.1886 -0.2452 0.2905 -0.2726 0.9172 -0.0267 -0.0219 0.0486 -3.588 -2.932 6.52 -1.28 -1.046 2.327 -1.197 -0.978 2.175 8 C 13 0.351 -0.4496 0.8214 -0.0575 0.8652 0.4981 0.9346 0.222 -0.2778 -0.0015 -9.0E-4 0.0024 -0.779 -0.489 1.268 -0.278 -0.174 0.452 -0.26 -0.163 0.423 9 H 1 0.3387 -0.1172 0.9336 -0.1085 0.9807 0.1625 0.9346 0.1564 -0.3195 -0.0014 -3.0E-4 0.0017 -0.722 -0.159 0.882 -0.258 -0.057 0.315 -0.241 -0.053 0.294 10 H 1 -0.0781 0.9518 0.2968 0.2849 -0.264 0.9215 0.9554 0.1565 -0.2506 -0.0039 -6.0E-4 0.0046 -2.09 -0.344 2.434 -0.746 -0.123 0.868 -0.697 -0.115 0.812 11 H 1 0.2188 0.8058 -0.5502 0.9222 -0.355 -0.1532 0.3188 0.4739 0.8208 -0.0857 -0.0703 0.156 -11.5 -9.438 20.938 -4.103 -3.368 7.471 -3.836 -3.148 6.984 12 C 13 0.9254 -0.3585 -0.123 -0.0916 -0.5264 0.8453 0.3678 0.7709 0.5199 -0.0165 7.0E-4 0.0158 -2.214 0.091 2.123 -0.79 0.032 0.757 -0.738 0.03 0.708 13 C 13 0.9272 -0.3659 -0.0799 0.3714 0.9257 0.0713 0.0479 -0.0957 0.9943 -0.0302 -0.0168 0.047 -4.051 -2.25 6.301 -1.445 -0.803 2.248 -1.351 -0.751 2.102 14 C 13 -0.0616 -0.4328 0.8994 0.9094 -0.3958 -0.1282 0.4114 0.81 0.4179 -0.0037 0.0014 0.0022 -0.49 0.191 0.3 -0.175 0.068 0.107 -0.164 0.064 0.1 15 C 13 0.9278 -0.3654 -0.0755 0.0157 -0.1639 0.9864 0.3728 0.9163 0.1463 -0.0072 -0.0057 0.0129 -3.834 -3.037 6.871 -1.368 -1.084 2.452 -1.279 -1.013 2.292 16 H 1 0.2332 0.7864 -0.572 0.9296 -0.353 -0.1064 0.2856 0.5069 0.8133 -0.0106 -0.0053 0.0159 -1.423 -0.706 2.129 -0.508 -0.252 0.76 -0.475 -0.235 0.71 17 C 13 0.9039 -0.4097 -0.1227 0.419 0.7909 0.4459 -0.0856 -0.4545 0.8866 -0.0054 -0.0034 0.0088 -2.881 -1.79 4.67 -1.028 -0.639 1.667 -0.961 -0.597 1.558 18 H 1 0.9254 -0.3639 -0.1058 -0.1862 -0.6798 0.7093 0.3301 0.6367 0.6969 -0.0103 0.0026 0.0077 -1.376 0.347 1.029 -0.491 0.124 0.367 -0.459 0.116 0.343 19 C 13 -0.0534 -0.3369 0.94 0.9272 -0.3662 -0.0785 0.3707 0.8674 0.3319 -0.0013 -0.0012 0.0025 -0.683 -0.648 1.331 -0.244 -0.231 0.475 -0.228 -0.216 0.444 20 H 1 0.9268 -0.3598 -0.1075 0.3581 0.933 -0.0348 0.1128 -0.0063 0.9936 -0.0019 -0.0014 0.0033 -1.017 -0.733 1.751 -0.363 -0.262 0.625 -0.339 -0.245 0.584 21 H 1 0.9253 -0.3696 -0.0852 -0.1984 -0.6632 0.7217 0.3232 0.6508 0.687 -9.0E-4 -2.0E-4 0.0012 -0.497 -0.126 0.623 -0.177 -0.045 0.222 -0.166 -0.042 0.208 22 H 1 0.3067 0.7934 0.5258 0.9412 -0.3351 -0.0434 -0.1418 -0.5082 0.8495 -0.9055 -0.7586 1.6641 -195.757 -163.999 359.756 -69.851 -58.519 128.37 -65.297 -54.704 120.002 23 P 31 -0.4297 0.4095 0.8048 0.9014 0.1428 0.4087 0.0524 0.9011 -0.4305 -0.0358 -0.0026 0.0384 -1.38 -0.101 1.482 -0.493 -0.036 0.529 -0.46 -0.034 0.494 24 N 14 0.7123 0.6888 -0.135 0.7008 -0.687 0.1922 -0.0396 0.2315 0.972 -0.0208 -0.0095 0.0303 -2.792 -1.275 4.066 -0.996 -0.455 1.451 -0.931 -0.425 1.356 25 C 13 -0.3536 -0.5764 0.7367 0.5336 0.5226 0.665 0.7683 -0.6282 -0.1228 -0.0069 -0.0018 0.0087 -0.926 -0.245 1.171 -0.331 -0.087 0.418 -0.309 -0.082 0.391 26 C 13 -0.3585 0.7178 0.5969 0.2909 0.6935 -0.6592 0.887 0.0627 0.4574 -0.0038 -0.0018 0.0056 -0.504 -0.245 0.749 -0.18 -0.087 0.267 -0.168 -0.082 0.25 27 C 13 -0.0242 0.6065 0.7947 0.1693 0.786 -0.5947 0.9853 -0.1202 0.1217 -0.0064 -0.0042 0.0105 -0.852 -0.557 1.41 -0.304 -0.199 0.503 -0.284 -0.186 0.47 28 C 13 0.0707 0.7462 -0.662 0.1858 0.6422 0.7437 0.98 -0.1756 -0.0932 -0.0028 -0.0015 0.0043 -0.382 -0.2 0.582 -0.136 -0.071 0.208 -0.127 -0.067 0.194 29 C 13 0.4975 0.7128 -0.4944 -0.3268 0.6819 0.6544 0.8036 -0.164 0.5722 -0.0014 -0.0012 0.0026 -0.734 -0.632 1.366 -0.262 -0.226 0.488 -0.245 -0.211 0.456 30 H 1 0.2384 -0.3272 0.9144 0.0443 0.9442 0.3264 0.9702 0.0373 -0.2396 -0.0026 -5.0E-4 0.0032 -0.355 -0.073 0.429 -0.127 -0.026 0.153 -0.119 -0.024 0.143 31 C 13 -0.1155 0.9093 -0.3999 0.3858 0.412 0.8255 0.9153 -0.0589 -0.3984 -0.0058 -0.0039 0.0097 -3.099 -2.103 5.201 -1.106 -0.75 1.856 -1.034 -0.701 1.735 32 H 1 0.1972 -0.6757 0.7103 -0.2225 0.6748 0.7036 0.9548 0.2968 0.0173 -0.0014 -2.0E-4 0.0016 -0.19 -0.029 0.219 -0.068 -0.01 0.078 -0.063 -0.01 0.073 33 C 13 -0.0128 0.9241 -0.382 -0.5383 0.3156 0.7814 0.8426 0.2156 0.4934 -9.0E-4 -5.0E-4 0.0014 -0.476 -0.293 0.769 -0.17 -0.104 0.274 -0.159 -0.098 0.256 34 H 1 -0.0737 0.6922 0.7179 0.532 -0.5816 0.6154 0.8435 0.4273 -0.3254 -0.0014 -0.0012 0.0026 -0.75 -0.645 1.395 -0.268 -0.23 0.498 -0.25 -0.215 0.465 35 H 1 -0.4121 0.7235 0.5538 0.2375 -0.5015 0.8319 0.8796 0.4744 0.0348 -7.0E-4 -6.0E-4 0.0013 -0.37 -0.342 0.711 -0.132 -0.122 0.254 -0.123 -0.114 0.237 36 H 1 0.2811 0.2936 0.9137 0.7285 0.5545 -0.4023 -0.6247 0.7787 -0.058 -0.0057 3.0E-4 0.0055 -0.767 0.034 0.734 -0.274 0.012 0.262 -0.256 0.011 0.245 37 C 13 0.5813 0.6446 -0.4966 -0.6328 0.7418 0.2222 0.5116 0.1851 0.8391 -0.0046 -0.0026 0.0072 -0.613 -0.351 0.963 -0.219 -0.125 0.344 -0.204 -0.117 0.321 38 C 13 0.9096 0.3467 -0.229 -0.4048 0.8636 -0.3005 0.0936 0.366 0.9259 -0.0046 -0.0011 0.0057 -0.615 -0.153 0.767 -0.219 -0.054 0.274 -0.205 -0.051 0.256 39 C 13 0.2073 0.2853 0.9357 0.7659 0.5477 -0.3367 -0.6086 0.7865 -0.105 -0.0042 0.0014 0.0028 -0.564 0.185 0.379 -0.201 0.066 0.135 -0.188 0.062 0.126 40 C 13 0.1093 0.4482 0.8872 0.3906 0.8014 -0.453 0.914 -0.3961 0.0875 -0.001 -4.0E-4 0.0014 -0.537 -0.21 0.747 -0.191 -0.075 0.267 -0.179 -0.07 0.249 41 H 1 0.2332 0.2693 0.9344 0.8736 0.364 -0.3229 -0.4271 0.8916 -0.1504 -0.0039 0.001 0.0028 -0.519 0.136 0.382 -0.185 0.049 0.136 -0.173 0.045 0.128 42 C 13 -0.1018 0.4196 0.902 0.9624 0.2711 -0.0175 -0.2519 0.8663 -0.4314 -0.0016 -8.0E-4 0.0024 -0.85 -0.405 1.256 -0.303 -0.145 0.448 -0.284 -0.135 0.419 43 H 1 0.8409 0.4316 -0.3265 -0.4742 0.8784 -0.06 0.2609 0.2053 0.9433 -0.0045 -0.003 0.0075 -0.6 -0.401 1.001 -0.214 -0.143 0.357 -0.2 -0.134 0.334 44 C 13 0.0906 0.2924 0.952 0.7686 0.5874 -0.2536 -0.6333 0.7546 -0.1716 -4.0E-4 -2.0E-4 7.0E-4 -0.224 -0.132 0.356 -0.08 -0.047 0.127 -0.075 -0.044 0.119 45 H 1 0.3592 0.4154 0.8357 0.8515 0.2208 -0.4757 -0.3821 0.8824 -0.2744 -5.0E-4 -4.0E-4 9.0E-4 -0.266 -0.208 0.475 -0.095 -0.074 0.169 -0.089 -0.07 0.158 46 H 1 0.8578 0.3775 -0.3487 0.2261 0.3322 0.9157 -0.4615 0.8644 -0.1996 -8.0E-4 -3.0E-4 0.0011 -0.423 -0.149 0.572 -0.151 -0.053 0.204 -0.141 -0.05 0.191 47 H 1 0.7028 0.0617 0.7087 -0.6218 -0.4307 0.6541 -0.3456 0.9004 0.2643 -0.0508 -0.0382 0.0891 -10.988 -8.268 19.256 -3.921 -2.95 6.871 -3.665 -2.758 6.423 48 P 31 0.7418 0.3311 -0.5831 -0.5194 0.8338 -0.1874 0.4242 0.4419 0.7905 -0.2802 -0.2755 0.5557 20.277 19.933 -40.209 7.235 7.112 -14.348 6.764 6.649 -13.412 49 O 17 0.7457 -0.6371 -0.1948 -0.3342 -0.6107 0.7179 0.5763 0.4702 0.6684 -0.0107 -0.01 0.0207 -1.43 -1.341 2.771 -0.51 -0.479 0.989 -0.477 -0.447 0.924 50 C 13 0.4564 0.7465 -0.4841 0.8895 -0.3698 0.2685 -0.0214 0.5532 0.8328 -0.0039 -0.0025 0.0064 -0.519 -0.34 0.859 -0.185 -0.121 0.307 -0.173 -0.113 0.287 51 C 13 -0.4143 -0.5172 0.7489 -0.6318 0.7557 0.1724 0.6551 0.4018 0.6398 -0.0025 -0.0013 0.0038 -0.331 -0.177 0.508 -0.118 -0.063 0.181 -0.11 -0.059 0.17 52 C 13 0.8679 -0.3907 -0.3067 0.2283 0.8621 -0.4524 0.4412 0.3227 0.8374 -0.0013 -0.001 0.0024 -0.176 -0.14 0.316 -0.063 -0.05 0.113 -0.059 -0.047 0.105 53 C 13 -0.1895 -0.6775 0.7107 0.9594 0.0263 0.2808 -0.209 0.7351 0.645 -0.0011 -8.0E-4 0.0019 -0.605 -0.407 1.012 -0.216 -0.145 0.361 -0.202 -0.136 0.338 54 H 1 -0.5722 0.8093 0.133 -0.465 -0.4537 0.7602 0.6756 0.3731 0.6359 -7.0E-4 -7.0E-4 0.0014 -0.098 -0.088 0.186 -0.035 -0.031 0.067 -0.033 -0.029 0.062 55 C 13 0.1872 0.8102 -0.5555 -0.5741 0.549 0.6074 0.7971 0.2052 0.5679 -0.0029 -0.002 0.005 -1.555 -1.087 2.642 -0.555 -0.388 0.943 -0.519 -0.363 0.881 56 H 1 0.4086 0.6535 -0.6372 0.7509 -0.6376 -0.1724 0.5189 0.408 0.7512 -9.0E-4 -3.0E-4 0.0012 -0.127 -0.039 0.166 -0.045 -0.014 0.059 -0.042 -0.013 0.055 57 C 13 0.6369 0.5106 -0.5776 0.7554 -0.5629 0.3354 0.1539 0.65 0.7442 -5.0E-4 -4.0E-4 8.0E-4 -0.247 -0.201 0.448 -0.088 -0.072 0.16 -0.082 -0.067 0.149 58 H 1 0.2417 0.7936 -0.5583 0.6453 -0.5612 -0.5184 0.7247 0.235 0.6477 -6.0E-4 -5.0E-4 0.0011 -0.323 -0.28 0.603 -0.115 -0.1 0.215 -0.108 -0.093 0.201 59 H 1 0.3441 0.7021 -0.6234 0.7841 -0.5802 -0.2206 0.5165 0.4129 0.7502 -3.0E-4 -3.0E-4 6.0E-4 -0.181 -0.148 0.329 -0.065 -0.053 0.117 -0.06 -0.049 0.11 60 H 1 0.5705 0.7471 -0.3411 0.7097 -0.2396 0.6625 -0.4132 0.6201 0.6669 -0.0028 -0.0016 0.0044 -0.381 -0.212 0.593 -0.136 -0.076 0.211 -0.127 -0.071 0.198 61 C 13 0.7352 0.6362 0.2339 0.1334 -0.4741 0.8703 0.6646 -0.6086 -0.4334 -0.0015 -0.0012 0.0026 -0.195 -0.155 0.35 -0.07 -0.055 0.125 -0.065 -0.052 0.117 62 C 13 -0.1743 0.9324 -0.3167 0.8008 0.3214 0.5054 -0.573 0.1655 0.8026 -0.0018 -0.0016 0.0034 -0.239 -0.215 0.455 -0.085 -0.077 0.162 -0.08 -0.072 0.152 63 C 13 0.2168 0.817 -0.5343 0.7222 0.234 0.6509 0.6569 -0.5269 -0.5393 -9.0E-4 -5.0E-4 0.0014 -0.117 -0.071 0.188 -0.042 -0.025 0.067 -0.039 -0.024 0.063 64 C 13 0.5414 0.6057 -0.5831 0.6407 0.1519 0.7526 -0.5445 0.781 0.3058 -0.0013 -9.0E-4 0.0023 -0.718 -0.491 1.209 -0.256 -0.175 0.431 -0.239 -0.164 0.403 65 H 1 -0.3921 0.7853 -0.4791 0.6947 0.5941 0.4054 -0.603 0.1739 0.7786 -0.001 -7.0E-4 0.0017 -0.133 -0.09 0.223 -0.047 -0.032 0.079 -0.044 -0.03 0.074 66 C 13 0.7128 -0.643 0.2802 0.6021 0.7659 0.2256 -0.3596 0.0079 0.9331 -0.0021 -0.0016 0.0038 -1.146 -0.858 2.004 -0.409 -0.306 0.715 -0.382 -0.286 0.668 67 H 1 0.5597 0.6289 0.5397 -0.2336 0.7446 -0.6253 0.7951 -0.2239 -0.5637 -8.0E-4 -5.0E-4 0.0013 -0.109 -0.066 0.174 -0.039 -0.023 0.062 -0.036 -0.022 0.058 68 C 13 0.434 0.8493 -0.3005 0.4992 0.051 0.865 0.75 -0.5254 -0.4018 -5.0E-4 -5.0E-4 0.001 -0.292 -0.253 0.545 -0.104 -0.09 0.194 -0.098 -0.084 0.182 69 H 1 -0.499 0.7866 -0.3636 0.629 0.6174 0.4724 -0.5961 -0.007 0.8029 -7.0E-4 -6.0E-4 0.0012 -0.347 -0.314 0.661 -0.124 -0.112 0.236 -0.116 -0.105 0.22 70 H 1 0.3175 0.9469 0.0511 0.5548 -0.2292 0.7998 0.7691 -0.2256 -0.598 -4.0E-4 -4.0E-4 8.0E-4 -0.222 -0.21 0.432 -0.079 -0.075 0.154 -0.074 -0.07 0.144 71 H 1 0.8304 -0.2657 0.4897 0.3884 0.9062 -0.167 -0.3994 0.3289 0.8557 -0.0086 -0.0045 0.0131 0.622 0.326 -0.948 0.222 0.116 -0.338 0.207 0.109 -0.316 72 O 17 -1.65092977e+00 -6.92514662e-01 -1.45158993e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 6 6 6 6 1 6 1 6 1 1 1 6 6 6 6 1 6 1 6 1 1 1 15 7 6 6 6 6 6 1 6 1 6 1 1 1 6 6 6 6 1 6 1 6 1 1 1 15 8 6 6 6 6 1 6 1 6 1 1 1 6 6 6 6 1 6 1 6 1 1 1 8 1 0.000040432 0.000083761 -0.000117903 -0.000030883 -0.000020966 -0.000070689 -0.000064882 0.000120930 0.000070675 -0.000019326 -0.000009363 0.000011319 0.000000051 -0.000002358 -0.000008825 -0.000040003 0.000013682 -0.000010505 -0.000053566 -0.000028161 0.000073180 -0.000032358 0.000009000 -0.000000612 -0.000002735 -0.000001456 0.000001108 -0.000003304 0.000001235 -0.000002328 -0.000004341 0.000001519 -0.000005658 -0.000260996 0.000301401 -0.000030168 -0.000011560 0.000106770 0.000073351 -0.000013870 0.000076205 -0.000044987 0.000067529 0.000041443 0.000045126 -0.000006949 0.000011864 0.000009863 0.000015216 0.000005865 -0.000002552 -0.000004689 0.000003992 -0.000009811 0.000009760 0.000021757 0.000028430 0.000009846 0.000001256 0.000011413 0.000000004 -0.000004334 0.000001154 -0.000004708 -0.000001703 0.000007470 0.001601340 -0.001008934 0.001907152 -0.001331644 -0.001679220 -0.000996160 -0.001405521 0.000622489 -0.000337085 0.000282852 0.000033774 -0.000184855 -0.000053865 0.000045647 -0.000086622 0.000188480 0.000002517 0.000043089 0.000006949 0.000048807 -0.000006226 -0.000001984 -0.000008604 -0.000007578 0.000050789 0.000110637 0.000008018 0.000005804 -0.000002736 0.000016910 0.000047440 0.000056899 -0.000002823 -0.000001736 0.000003071 0.000006645 0.000005345 0.000017605 0.000010339 0.000008036 0.000000347 0.000008619 0.000011996 -0.000111505 0.000092460 -0.000198598 -0.000013243 0.000012375 0.000140473 0.000087280 0.000048106 -0.000036627 -0.000097733 0.000020936 -0.000008211 0.000000951 0.000025295 0.000075864 -0.000056344 0.000003264 0.000001785 0.000039383 -0.000048502 0.000043909 -0.000090203 0.000016503 -0.000002869 -0.000007529 0.000008482 -0.000000989 -0.000010097 -0.000005445 -0.000000406 -0.000010329 0.000002049 -0.000138692 0.003409485 -0.002746980 -0.000085472 -0.001076659 -0.000682142 -0.000054397 -0.000676211 0.000400701 0.000073440 -0.000159584 -0.000035072 0.000037398 -0.000038080 0.000170902 0.000030858 0.000015400 -0.000037569 0.000005250 -0.000013817 -0.000017845 0.000127572 0.000071972 0.000029902 -0.000002895 -0.000007491 0.000013794 0.000066102 0.000013310 0.000040567 0.000010877 0.000010794 -0.000009361 0.000021815 0.000019745 -0.000002494 0.000008524 0.000008192 -0.000000500 0.000056257 -0.000282166 0.000156484 0.000072981 -0.000121926 0.000070008 -0.000108626 -0.000038432 0.000046809 0.000024034 -0.000004226 -0.000002477 0.000072634 -0.000030662 0.000005163 -0.000105431 -0.000039870 0.000068300 -0.000000118 0.000000274 0.000001736 -0.000043635 -0.000025067 0.000031071 -0.000000956 0.000000660 0.000009496 -0.000010465 0.000000776 0.000011981 -0.000000441 0.000001466 0.000008126 0.001087603 0.000894435 0.004080858 -0.000161500 -0.000637587 -0.002195457 0.004080858 0.000529765 (Enter /opt/share/sw/Gaussian16/g16/l716.exe) open 1 1 1 -2314.49787582371 -2314.49788029260 -0.000004468890 -2314.49788063364 -0.000000341046 -2314.49788115109 -0.000000517442 -2314.49788116674 -0.000000015655 -2314.49788116975 -0.000000003010 -2314.49788117059 -0.000000000837 -2314.49788117084 -0.000000000256 -2314.49788117095 -0.000000000101 -2314.49788117 9 0.7556 2.294467947527e+03 -1.627606079957e+04 6.215365544222e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 13421772800 LenX= 13420494341 LenY= 13419864699 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. 0.7556 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 1 1 -2314.49698990769 -2314.49804217560 -0.001052267913 -2314.49810454426 -0.000062368666 -2314.49820609927 -0.000101555003 -2314.49820921854 -0.000003119276 -2314.49820987236 -0.000000653817 -2314.49821003531 -0.000000162949 -2314.49821006423 -0.000000028924 -2314.49821007261 -0.000000008382 -2314.49821007404 -0.000000001422 -2314.49821007434 -0.000000000304 -2314.49821007438 -0.000000000043 -2314.49821007463 -0.000000000245 -2314.49821007467 -0.000000000042 -2314.49821007 14 0.7556 2.294477990364e+03 -1.627605196874e+04 6.215357897357e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 13421772800 LenX= 13420494341 LenY= 13419864699 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. 0.7556 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 1 1 -2314.49821102212 -2314.49823345066 -0.000022428534 -2314.49823515533 -0.000001704670 -2314.49823761558 -0.000002460250 -2314.49823769380 -0.000000078226 -2314.49823770953 -0.000000015726 -2314.49823771423 -0.000000004700 -2314.49823771498 -0.000000000752 -2314.49823771506 -0.000000000082 -2314.49823771517 -0.000000000104 -2314.49823772 10 0.7556 2.294472006390e+03 -1.627592236412e+04 6.215294754599e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 13421772800 LenX= 13420494341 LenY= 13419864699 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. 0.7556 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 1 1 -2314.49782103586 -2314.49849882613 -0.000677790270 -2314.49853228283 -0.000033456704 -2314.49859138207 -0.000059099237 -2314.49859323381 -0.000001851739 -2314.49859361456 -0.000000380755 -2314.49859370745 -0.000000092881 -2314.49859372468 -0.000000017239 -2314.49859373001 -0.000000005321 -2314.49859373099 -0.000000000985 -2314.49859373121 -0.000000000216 -2314.49859373137 -0.000000000163 -2314.49859373140 -0.000000000031 -2314.49859373149 -0.000000000085 -2314.49859373 14 0.7556 2.294479371742e+03 -1.627568646694e+04 6.215169718169e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 13421772800 LenX= 13420494341 LenY= 13419864699 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. 0.7556 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 1 1 -2314.49858986131 -2314.49860558489 -0.000015723583 -2314.49860671229 -0.000001127397 -2314.49860833373 -0.000001621438 -2314.49860838607 -0.000000052341 -2314.49860839683 -0.000000010761 -2314.49860839991 -0.000000003080 -2314.49860840047 -0.000000000554 -2314.49860840052 -0.000000000057 -2314.49860840053 -0.000000000011 -2314.49860840 10 0.7556 2.294474109644e+03 -1.627558803963e+04 6.215122533680e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 13421772800 LenX= 13420494341 LenY= 13419864699 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. 0.7556 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 1 1 -2314.49853783118 -2314.49890468860 -0.000366857425 -2314.49892025584 -0.000015567241 -2314.49894693027 -0.000026674428 -2314.49894787842 -0.000000948150 -2314.49894805949 -0.000000181068 -2314.49894810350 -0.000000044008 -2314.49894811166 -0.000000008167 -2314.49894811478 -0.000000003113 -2314.49894811528 -0.000000000503 -2314.49894811539 -0.000000000108 -2314.49894811547 -0.000000000086 -2314.49894811549 -0.000000000019 -2314.49894811544 0.000000000056 -2314.49894812 14 0.7557 2.294474581032e+03 -1.627510565002e+04 6.214874623293e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 13421772800 LenX= 13420494341 LenY= 13419864699 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. 0.7557 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 1 1 -2314.49903684510 -2314.49923159459 -0.000194749488 -2314.49924004395 -0.000008449360 -2314.49924993583 -0.000009891879 -2314.49925044425 -0.000000508418 -2314.49925052867 -0.000000084424 -2314.49925054945 -0.000000020772 -2314.49925055334 -0.000000003896 -2314.49925055480 -0.000000001452 -2314.49925055525 -0.000000000453 -2314.49925055529 -0.000000000045 -2314.49925055538 -0.000000000087 -2314.49925055542 -0.000000000044 -2314.49925056 13 0.7557 2.294467525079e+03 -1.627444482509e+04 6.214540209562e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 13421772800 LenX= 13420494341 LenY= 13419864699 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. 0.7557 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 1 1 -2314.49931909168 -2314.49949609918 -0.000177007493 -2314.49950360938 -0.000007510199 -2314.49951376330 -0.000010153919 -2314.49951424170 -0.000000478403 -2314.49951432616 -0.000000084459 -2314.49951434734 -0.000000021186 -2314.49951435131 -0.000000003965 -2314.49951435285 -0.000000001543 -2314.49951435324 -0.000000000392 -2314.49951435346 -0.000000000217 -2314.49951435345 0.000000000015 -2314.49951435364 -0.000000000189 -2314.49951435 13 0.7557 2.294462419565e+03 -1.627380672022e+04 6.214215825044e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 13421772800 LenX= 13420494341 LenY= 13419864699 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. 0.7557 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 1 1 -2314.49962861150 -2314.49973681984 -0.000108208335 -2314.49974208228 -0.000005262440 -2314.49974608043 -0.000003998155 -2314.49974640513 -0.000000324700 -2314.49974645106 -0.000000045929 -2314.49974646251 -0.000000011447 -2314.49974646487 -0.000000002359 -2314.49974646567 -0.000000000801 -2314.49974646587 -0.000000000199 -2314.49974646605 -0.000000000186 -2314.49974646603 0.000000000025 -2314.49974646622 -0.000000000192 -2314.49974647 13 0.7557 2.294450222895e+03 -1.627316563051e+04 6.213893893063e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 13421772800 LenX= 13420494341 LenY= 13419864699 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. 0.7557 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 1 1 -2314.49978220190 -2314.49992905899 -0.000146857088 -2314.49993544009 -0.000006381108 -2314.49994439370 -0.000008953607 -2314.49994484094 -0.000000447239 -2314.49994492287 -0.000000081925 -2314.49994494561 -0.000000022745 -2314.49994494978 -0.000000004170 -2314.49994495121 -0.000000001429 -2314.49994495178 -0.000000000576 -2314.49994495200 -0.000000000218 -2314.49994495220 -0.000000000197 -2314.49994495226 -0.000000000055 -2314.49994495 13 0.7557 2.294448933362e+03 -1.627272992497e+04 6.213668066604e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 13421772800 LenX= 13420494341 LenY= 13419864699 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. 0.7557 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 1 1 -2314.49993842972 -2314.49995063292 -0.000012203201 -2314.49995126291 -0.000000629988 -2314.49995227449 -0.000001011579 -2314.49995231367 -0.000000039185 -2314.49995232035 -0.000000006678 -2314.49995232244 -0.000000002089 -2314.49995232278 -0.000000000345 -2314.49995232296 -0.000000000177 -2314.49995232294 0.000000000025 -2314.49995232 10 0.7557 2.294442248521e+03 -1.627266719868e+04 6.213640860186e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 13421772800 LenX= 13420494341 LenY= 13419864699 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. 0.7557 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 1 1 -2314.50004214726 -2314.50013228457 -0.000090137305 -2314.50013647919 -0.000004194625 -2314.50013917537 -0.000002696179 -2314.50014129099 -0.000002115621 -2314.50014133930 -0.000000048305 -2314.50014135268 -0.000000013379 -2314.50014135565 -0.000000002974 -2314.50014135643 -0.000000000773 -2314.50014135675 -0.000000000328 -2314.50014135698 -0.000000000222 -2314.50014135698 -0.000000000002 -2314.50014135703 -0.000000000049 -2314.50014136 13 0.7557 2.294434258986e+03 -1.627228436866e+04 6.213445443774e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 13421772800 LenX= 13420494341 LenY= 13419864699 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. 0.7557 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 1 1 -2314.50023218985 -2314.50030720732 -0.000075017469 -2314.50031090753 -0.000003700207 -2314.50031321879 -0.000002311259 -2314.50031505168 -0.000001832895 -2314.50031509968 -0.000000048001 -2314.50031511414 -0.000000014458 -2314.50031511738 -0.000000003241 -2314.50031511824 -0.000000000855 -2314.50031511858 -0.000000000337 -2314.50031511873 -0.000000000156 -2314.50031511890 -0.000000000166 -2314.50031511895 -0.000000000055 -2314.50031512 13 0.7557 2.294428476768e+03 -1.627209659712e+04 6.213345904792e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 13421772800 LenX= 13420494341 LenY= 13419864699 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. 0.7557 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 1 1 -2314.45440101261 -2314.49362341379 -0.039222401180 -2314.49543692125 -0.001813507459 -2314.49779924061 -0.002362319357 -2314.49793099693 -0.000131756322 -2314.49794720782 -0.000016210896 -2314.49795188209 -0.000004674270 -2314.49795273121 -0.000000849112 -2314.49795299654 -0.000000265338 -2314.49795306204 -0.000000065499 -2314.49795308576 -0.000000023721 -2314.49795309747 -0.000000011707 -2314.49795310343 -0.000000005962 -2314.49795310530 -0.000000001873 -2314.49795310586 -0.000000000557 -2314.49795310589 -0.000000000033 -2314.49795310601 -0.000000000117 -2314.49795311 17 0.7555 2.294474831087e+03 -1.627605813075e+04 6.215343144100e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 13421772800 LenX= 13420494341 LenY= 13419864699 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. 0.7555 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 1 1 -2314.49708267361 -2314.49850034330 -0.001417669691 -2314.49858740601 -0.000087062707 -2314.49872540723 -0.000138001224 -2314.49872999766 -0.000004590428 -2314.49873084787 -0.000000850206 -2314.49873108567 -0.000000237797 -2314.49873112067 -0.000000035005 -2314.49873113161 -0.000000010937 -2314.49873113310 -0.000000001495 -2314.49873113360 -0.000000000502 -2314.49873113380 -0.000000000195 -2314.49873113397 -0.000000000170 -2314.49873113397 -0.000000000004 -2314.49873113398 -0.000000000011 -2314.49873113 15 0.7555 2.294491712910e+03 -1.627599822383e+04 6.215287877565e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 13421772800 LenX= 13420494341 LenY= 13419864699 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. 0.7555 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 1 1 -2314.49823635756 -2314.49964860693 -0.001412249371 -2314.49973613278 -0.000087525850 -2314.49986826898 -0.000132136197 -2314.49987277685 -0.000004507869 -2314.49987367998 -0.000000903131 -2314.49987393186 -0.000000251885 -2314.49987396757 -0.000000035710 -2314.49987397815 -0.000000010576 -2314.49987397988 -0.000000001727 -2314.49987398036 -0.000000000484 -2314.49987398063 -0.000000000265 -2314.49987398070 -0.000000000075 -2314.49987398078 -0.000000000078 -2314.49987398085 -0.000000000069 -2314.49987398 15 0.7555 2.294517820397e+03 -1.627590424477e+04 6.215207055502e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 13421772800 LenX= 13420494341 LenY= 13419864699 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. 0.7555 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 1 1 -2314.49954705667 -2314.50077939702 -0.001232340351 -2314.50085086518 -0.000071468159 -2314.50095657533 -0.000105710150 -2314.50096041596 -0.000003840633 -2314.50096121999 -0.000000804025 -2314.50096144779 -0.000000227806 -2314.50096148051 -0.000000032713 -2314.50096148992 -0.000000009410 -2314.50096149158 -0.000000001667 -2314.50096149198 -0.000000000397 -2314.50096149228 -0.000000000306 -2314.50096149232 -0.000000000040 -2314.50096149238 -0.000000000052 -2314.50096149234 0.000000000037 -2314.50096149 15 0.7554 2.294550039758e+03 -1.627571676994e+04 6.215075326844e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 13421772800 LenX= 13420494341 LenY= 13419864699 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. 0.7554 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 1 1 -2314.50097829746 -2314.50098589531 -0.000007597847 -2314.50098639236 -0.000000497049 -2314.50098712652 -0.000000734160 -2314.50098714603 -0.000000019511 -2314.50098714995 -0.000000003918 -2314.50098715098 -0.000000001040 -2314.50098715103 -0.000000000046 -2314.50098715100 0.000000000035 -2314.50098715 9 0.7554 2.294545526852e+03 -1.627563694999e+04 6.215039619472e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 13421772800 LenX= 13420494341 LenY= 13419864699 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. 0.7554 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 1 1 -2314.50090139180 -2314.50166851876 -0.000767126958 -2314.50170755536 -0.000039036605 -2314.50176433672 -0.000056781359 -2314.50176669811 -0.000002361391 -2314.50176718088 -0.000000482772 -2314.50176732599 -0.000000145102 -2314.50176734846 -0.000000022478 -2314.50176735480 -0.000000006337 -2314.50176735612 -0.000000001319 -2314.50176735651 -0.000000000386 -2314.50176735677 -0.000000000266 -2314.50176735687 -0.000000000095 -2314.50176735689 -0.000000000020 -2314.50176735686 0.000000000025 -2314.50176736 15 0.7554 2.294573205008e+03 -1.627523936172e+04 6.214809407633e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 13421772800 LenX= 13420494341 LenY= 13419864699 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. 0.7554 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 1 1 -2314.50177542773 -2314.50180044835 -0.000025020625 -2314.50180205555 -0.000001607202 -2314.50180423071 -0.000002175156 -2314.50180429784 -0.000000067126 -2314.50180431211 -0.000000014274 -2314.50180431572 -0.000000003609 -2314.50180431633 -0.000000000608 -2314.50180431636 -0.000000000038 -2314.50180431642 -0.000000000060 -2314.50180432 10 0.7554 2.294564722442e+03 -1.627515117313e+04 6.214773513962e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 13421772800 LenX= 13420494341 LenY= 13419864699 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. 0.7554 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 1 1 -2314.50218397779 -2314.50243668616 -0.000252708367 -2314.50244881613 -0.000012129974 -2314.50246048515 -0.000011669021 -2314.50246133753 -0.000000852378 -2314.50246148420 -0.000000146674 -2314.50246153201 -0.000000047801 -2314.50246154217 -0.000000010163 -2314.50246154467 -0.000000002505 -2314.50246154556 -0.000000000888 -2314.50246154577 -0.000000000213 -2314.50246154599 -0.000000000218 -2314.50246154608 -0.000000000087 -2314.50246154614 -0.000000000057 -2314.50246155 14 0.7554 2.294574717045e+03 -1.627444006191e+04 6.214405156845e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 13421772800 LenX= 13420494341 LenY= 13419864699 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. 0.7554 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 1 1 -2314.50289720055 -2314.50302161193 -0.000124411386 -2314.50302849984 -0.000006887906 -2314.50303160803 -0.000003108191 -2314.50303207251 -0.000000464476 -2314.50303214405 -0.000000071544 -2314.50303216689 -0.000000022837 -2314.50303217326 -0.000000006371 -2314.50303217456 -0.000000001296 -2314.50303217531 -0.000000000754 -2314.50303217562 -0.000000000312 -2314.50303217563 -0.000000000012 -2314.50303217580 -0.000000000165 -2314.50303218 13 0.7554 2.294578093114e+03 -1.627354737481e+04 6.213953739032e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 13421772800 LenX= 13420494341 LenY= 13419864699 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. 0.7554 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 1 1 -2314.50340481610 -2314.50352740404 -0.000122587941 -2314.50353377602 -0.000006371984 -2314.50353805664 -0.000004280614 -2314.50353847616 -0.000000419524 -2314.50353854750 -0.000000071335 -2314.50353857136 -0.000000023861 -2314.50353857751 -0.000000006151 -2314.50353857879 -0.000000001278 -2314.50353857946 -0.000000000679 -2314.50353857979 -0.000000000323 -2314.50353857989 -0.000000000099 -2314.50353857997 -0.000000000082 -2314.50353858 13 0.7555 2.294585157943e+03 -1.627255463658e+04 6.213450005777e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 13421772800 LenX= 13420494341 LenY= 13419864699 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. 0.7555 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 1 1 -2314.50391779181 -2314.50398923447 -0.000071442662 -2314.50399321282 -0.000003978341 -2314.50399479645 -0.000001583638 -2314.50399505719 -0.000000260737 -2314.50399509645 -0.000000039258 -2314.50399510865 -0.000000012199 -2314.50399511220 -0.000000003552 -2314.50399511283 -0.000000000634 -2314.50399511326 -0.000000000428 -2314.50399511347 -0.000000000205 -2314.50399511345 0.000000000017 -2314.50399511353 -0.000000000084 -2314.50399511 13 0.7555 2.294586724200e+03 -1.627139746171e+04 6.212870403009e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 13421772800 LenX= 13420494341 LenY= 13419864699 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. 0.7555 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 1 1 -2314.50428183242 -2314.50439276847 -0.000110936051 -2314.50439780908 -0.000005040608 -2314.50440349414 -0.000005685065 -2314.50440384285 -0.000000348703 -2314.50440391311 -0.000000070263 -2314.50440393573 -0.000000022621 -2314.50440394081 -0.000000005081 -2314.50440394209 -0.000000001281 -2314.50440394251 -0.000000000417 -2314.50440394281 -0.000000000301 -2314.50440394300 -0.000000000191 -2314.50440394301 -0.000000000007 -2314.50440394 13 0.7555 2.294596090853e+03 -1.627017824635e+04 6.212253620250e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 13421772800 LenX= 13420494341 LenY= 13419864699 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. 0.7555 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 (Enter /opt/share/sw/Gaussian16/g16/l716.exe) 0.000 0.000 0.000 0.000 0.000 0.000 527.351 13.892 521.103 6.126 -3.621 441.801 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 C C C C H C H C H H H C C C C H C H C H H H P N C C C C C H C H C H H H C C C C H C H C H H H P O C C C C H C H C H H H C C C C H C H C H H H O H 13 13 13 13 1 13 1 13 1 1 1 13 13 13 13 1 13 1 13 1 1 1 31 14 13 13 13 13 13 1 13 1 13 1 1 1 13 13 13 13 1 13 1 13 1 1 1 31 17 13 13 13 13 1 13 1 13 1 1 1 13 13 13 13 1 13 1 13 1 1 1 17 1 -0.00090 0.00799 0.00802 -0.00672 -0.00061 -0.00545 -0.00061 0.00855 0.00035 0.00034 -0.00070 0.10172 -0.00040 0.02949 0.00006 0.00019 0.01335 0.00058 -0.00098 -0.00007 0.00088 0.00009 0.93238 -0.01138 0.00695 -0.00031 0.00150 0.00143 0.00068 -0.00002 -0.00007 0.00061 0.00006 0.00001 -0.00002 -0.00001 -0.00085 0.00192 0.00237 -0.00125 -0.00015 -0.00117 -0.00012 0.00176 0.00009 0.00005 -0.00013 0.02601 0.39965 0.01311 0.00310 -0.00033 0.00125 0.00007 -0.00005 0.00002 -0.00003 0.00009 -0.00000 0.00000 -0.00170 -0.00014 -0.00001 -0.00001 -0.00000 0.00005 -0.00000 -0.00006 -0.00001 -0.00000 0.00001 -0.00108 -0.00009 -1.00896 8.98332 9.01120 -7.55710 -2.74774 -6.12813 -2.73773 9.60802 1.55965 1.50559 -3.10963 114.34874 -0.44489 33.14829 0.06207 0.84953 15.00537 2.58919 -1.09616 -0.30919 3.93789 0.37999 1688.63366 -3.67601 7.81074 -0.35134 1.68806 1.60982 0.76758 -0.07668 -0.07730 2.70737 0.06680 0.05326 -0.08418 -0.04983 -0.95999 2.16358 2.66922 -1.40968 -0.67382 -1.32028 -0.54938 1.97883 0.39379 0.23766 -0.58914 47.10388 -242.26828 14.73639 3.48274 -0.37261 1.40702 0.29353 -0.06036 0.07701 -0.03742 0.38615 -0.01351 0.00442 -1.91469 -0.15649 -0.01611 -0.00621 -0.01862 0.05882 -0.00090 -0.07290 -0.03301 -0.01757 0.02349 0.65245 -0.41781 -0.36002 3.20547 3.21542 -2.69656 -0.98046 -2.18667 -0.97689 3.42838 0.55652 0.53723 -1.10959 40.80247 -0.15875 11.82813 0.02215 0.30313 5.35429 0.92389 -0.39114 -0.11033 1.40514 0.13559 602.54648 -1.31169 2.78707 -0.12537 0.60234 0.57443 0.27389 -0.02736 -0.02758 0.96606 0.02384 0.01900 -0.03004 -0.01778 -0.34255 0.77202 0.95245 -0.50301 -0.24044 -0.47111 -0.19603 0.70609 0.14051 0.08480 -0.21022 16.80784 -86.44735 5.25831 1.24273 -0.13296 0.50206 0.10474 -0.02154 0.02748 -0.01335 0.13779 -0.00482 0.00158 -0.68321 -0.05584 -0.00575 -0.00222 -0.00665 0.02099 -0.00032 -0.02601 -0.01178 -0.00627 0.00838 0.23281 -0.14908 -0.33655 2.99651 3.00581 -2.52078 -0.91655 -2.04412 -0.91321 3.20489 0.52024 0.50221 -1.03726 38.14263 -0.14840 11.05708 0.02070 0.28337 5.00525 0.86366 -0.36564 -0.10313 1.31354 0.12675 563.26756 -1.22618 2.60538 -0.11720 0.56308 0.53698 0.25604 -0.02558 -0.02578 0.90308 0.02228 0.01776 -0.02808 -0.01662 -0.32022 0.72169 0.89036 -0.47022 -0.22476 -0.44040 -0.18325 0.66007 0.13135 0.07927 -0.19652 15.71216 -80.81200 4.91553 1.16172 -0.12429 0.46933 0.09791 -0.02013 0.02569 -0.01248 0.12881 -0.00451 0.00147 -0.63867 -0.05220 -0.00537 -0.00207 -0.00621 0.01962 -0.00030 -0.02432 -0.01101 -0.00586 0.00783 0.21763 -0.13937 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 0.017951 -0.011948 -0.009479 0.011466 0.001398 0.011532 -0.001940 -0.015935 0.001905 0.001303 0.004156 -0.043593 -0.010398 -0.026086 0.001018 -0.004331 -0.003965 -0.004766 -0.006720 -0.000687 -0.001692 -0.000661 -0.794069 -0.012949 -0.022378 0.002177 0.004908 0.010242 0.004101 0.001143 0.002509 0.007229 0.001597 0.000835 0.001472 0.000874 0.002625 -0.000710 -0.004968 0.002062 0.001211 0.001466 -0.000467 -0.004059 0.000097 -0.000211 -0.000448 -0.025473 -0.112886 -0.000222 -0.002626 0.000593 -0.000556 -0.000632 0.000234 0.002145 -0.000053 -0.000363 0.000312 -0.000048 -0.001080 0.000275 -0.000010 0.000236 -0.000177 0.000092 -0.001185 0.000527 0.000337 0.000024 0.000298 -0.003382 -0.003675 0.003961 -0.020763 -0.020725 0.008078 0.000291 0.006392 0.003143 -0.021099 -0.000852 -0.000241 -0.003519 -0.027417 0.006699 -0.017548 0.001154 0.009523 -0.002847 -0.001322 0.002524 0.001483 -0.001356 0.000250 -0.290219 0.051312 -0.019433 0.002433 -0.003432 -0.004444 -0.002147 -0.001246 -0.000637 -0.005317 -0.000559 -0.000720 -0.000557 -0.000174 0.004286 -0.004157 -0.001157 0.002316 -0.000256 0.002559 0.001488 -0.003529 0.000316 0.000627 0.000758 0.062385 -0.098431 -0.002799 -0.000676 -0.000797 -0.000691 0.000450 -0.000417 -0.002212 -0.000270 0.000100 -0.000473 -0.000157 0.000000 0.000095 -0.001606 -0.000236 0.000845 -0.000788 -0.001780 -0.000536 -0.000130 -0.000619 -0.000355 -0.002246 0.005774 -0.021912 0.032711 0.030204 -0.019544 -0.001690 -0.017924 -0.001203 0.037034 -0.001053 -0.001062 -0.000636 0.071011 0.003699 0.043634 -0.002172 -0.005192 0.006812 0.006088 0.004197 -0.000796 0.003048 0.000411 1.084288 -0.038363 0.041812 -0.004610 -0.001476 -0.005799 -0.001954 0.000103 -0.001872 -0.001912 -0.001038 -0.000114 -0.000915 -0.000700 -0.006911 0.004867 0.006125 -0.004377 -0.000954 -0.004026 -0.001021 0.007588 -0.000414 -0.000416 -0.000310 -0.036912 0.211317 0.003022 0.003302 0.000204 0.001248 0.000182 0.000184 0.000066 0.000323 0.000263 0.000161 0.000206 0.001079 -0.000370 0.001615 -0.000001 -0.000668 0.000697 0.002965 0.000009 -0.000207 0.000595 0.000056 0.005628 -0.002099 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 0.018021 -0.008377 -0.001037 0.004169 -0.001989 0.003329 0.001380 -0.005304 0.000751 0.000329 0.001008 0.026475 0.009144 0.003443 0.000375 0.006629 0.002188 0.001121 0.004627 0.001135 0.000174 0.000515 0.123597 0.013963 -0.006378 -0.004894 0.000868 -0.002280 -0.000355 -0.000501 0.000721 -0.000507 0.000290 0.000412 0.001404 0.000872 -0.004081 0.000421 -0.000974 -0.001182 -0.000599 -0.001150 -0.000627 0.000135 -0.000458 -0.000495 -0.000799 -0.041238 0.129235 0.007694 -0.000499 0.001183 0.000476 -0.000406 0.000495 0.000997 0.000209 0.000092 0.000265 0.000176 -0.001947 -0.001628 -0.000453 -0.000713 -0.001453 -0.000127 0.000199 -0.000432 -0.000617 0.000030 -0.000212 -0.000262 -0.001261 -0.033980 0.019767 0.024758 -0.012277 -0.003203 -0.008356 -0.001142 0.019364 -0.001020 -0.000900 -0.001163 0.052758 0.004789 0.003571 0.000444 0.001074 0.005332 -0.000648 0.002161 0.000465 0.000564 0.000378 -0.286755 0.012137 -0.001896 0.000844 0.003872 0.001696 -0.000254 0.001901 -0.001099 -0.005077 -0.000456 0.000810 -0.001023 0.000052 -0.001853 0.006202 0.001367 -0.001326 0.000049 -0.001273 0.000442 0.003703 0.000083 0.000103 0.000326 -0.015495 0.237579 0.010361 0.000062 0.002284 0.001229 -0.000277 0.000881 0.003120 0.000673 0.000171 0.000772 0.000356 -0.001291 -0.001153 -0.002237 -0.000664 -0.000420 -0.001119 -0.001798 -0.000908 -0.000468 -0.000869 -0.000558 -0.005526 0.001112 0.002908 -0.020819 -0.008879 0.008745 0.002373 0.008209 0.000898 -0.019421 0.000007 0.000025 -0.001143 0.081258 0.005824 -0.005969 0.002023 0.002410 0.010323 -0.004608 0.001783 0.001100 0.000031 0.000666 -1.130396 -0.045419 0.015925 0.003434 -0.000437 -0.001410 0.000505 -0.000297 0.000416 0.000818 0.000807 0.000330 -0.000628 0.000009 -0.002694 0.002586 0.003479 -0.001984 -0.000344 -0.001821 -0.001656 0.002795 -0.000192 -0.000353 -0.000176 0.024158 0.248414 0.008701 0.004093 0.001571 0.000853 0.001372 0.000521 0.001187 0.000601 0.000582 0.000285 0.000295 0.002727 0.000961 0.000662 0.000721 0.000991 0.000445 0.000149 0.000082 0.000348 -0.000000 0.000156 0.004229 -0.000018 0.5183 -0.2432 0.8199 -0.1887 0.9026 0.387 0.8341 0.3553 -0.4219 -0.0443 0.0014 0.0428 -5.939 0.193 5.745 -2.119 0.069 2.05 -1.981 0.064 1.916 1 C 13 0.1566 0.949 0.2738 0.9278 -0.0463 -0.3703 0.3387 -0.312 0.8877 -0.0282 -0.0194 0.0476 -3.778 -2.606 6.383 -1.348 -0.93 2.278 -1.26 -0.869 2.129 2 C 13 -0.5706 0.7297 0.3767 0.7035 0.671 -0.2343 0.4237 -0.1313 0.8962 -0.0245 -0.0187 0.0432 -3.287 -2.511 5.798 -1.173 -0.896 2.069 -1.097 -0.838 1.934 3 C 13 0.323 -0.2685 0.9075 -0.0961 0.9447 0.3136 0.9415 0.1885 -0.2793 -0.0265 0.0106 0.0159 -3.556 1.417 2.139 -1.269 0.506 0.763 -1.186 0.473 0.714 4 C 13 0.4074 -0.2904 0.8658 0.5962 0.8027 -0.0113 0.6918 -0.5208 -0.5002 -0.004 -0.0012 0.0052 -2.13 -0.65 2.781 -0.76 -0.232 0.992 -0.711 -0.217 0.928 5 H 1 0.2529 -0.2887 0.9234 -0.1334 0.9349 0.3288 0.9583 0.2064 -0.1979 -0.0228 0.0088 0.014 -3.057 1.182 1.875 -1.091 0.422 0.669 -1.02 0.394 0.626 6 C 13 0.7871 -0.251 0.5635 -0.5781 0.0186 0.8158 0.2152 0.9678 0.1305 -0.0032 -4.0E-4 0.0036 -1.706 -0.199 1.905 -0.609 -0.071 0.68 -0.569 -0.066 0.635 7 H 1 -0.1013 0.9432 0.3165 0.9502 0.186 -0.2502 0.2948 -0.2754 0.915 -0.027 -0.0221 0.0491 -3.629 -2.962 6.591 -1.295 -1.057 2.352 -1.211 -0.988 2.199 8 C 13 0.3465 -0.4246 0.8364 -0.0634 0.879 0.4725 0.9359 0.2168 -0.2776 -0.0015 -9.0E-4 0.0024 -0.789 -0.482 1.271 -0.282 -0.172 0.453 -0.263 -0.161 0.424 9 H 1 0.3286 -0.1153 0.9374 -0.1131 0.9806 0.1603 0.9377 0.1586 -0.3091 -0.0014 -3.0E-4 0.0017 -0.737 -0.147 0.883 -0.263 -0.052 0.315 -0.246 -0.049 0.295 10 H 1 -0.075 0.9508 0.3006 0.2793 -0.2694 0.9216 0.9573 0.1531 -0.2454 -0.004 -7.0E-4 0.0046 -2.113 -0.349 2.462 -0.754 -0.125 0.879 -0.705 -0.117 0.821 11 H 1 0.2284 0.8113 -0.5382 0.9223 -0.3573 -0.1472 0.3118 0.4627 0.8299 -0.0739 -0.0623 0.1361 -9.912 -8.356 18.269 -3.537 -2.982 6.519 -3.306 -2.787 6.094 12 C 13 0.9238 -0.3615 -0.1265 -0.0975 -0.5414 0.8351 0.3703 0.7591 0.5354 -0.0146 -6.0E-4 0.0153 -1.963 -0.085 2.049 -0.701 -0.03 0.731 -0.655 -0.028 0.683 13 C 13 0.9298 -0.36 -0.0766 0.3652 0.9283 0.0703 0.0458 -0.0934 0.9946 -0.0277 -0.0166 0.0444 -3.719 -2.234 5.953 -1.327 -0.797 2.124 -1.24 -0.745 1.986 14 C 13 -0.0586 -0.4211 0.9051 0.9241 -0.3658 -0.1103 0.3775 0.83 0.4106 -0.0031 8.0E-4 0.0023 -0.422 0.11 0.312 -0.15 0.039 0.111 -0.141 0.037 0.104 15 C 13 0.9293 -0.3629 -0.0685 0.0096 -0.1617 0.9868 0.3692 0.9177 0.1468 -0.007 -0.0056 0.0126 -3.734 -2.975 6.71 -1.332 -1.062 2.394 -1.246 -0.992 2.238 16 H 1 0.2299 0.7893 -0.5693 0.9302 -0.3502 -0.1099 0.2861 0.5043 0.8148 -0.0097 -0.0054 0.0151 -1.296 -0.727 2.023 -0.462 -0.259 0.722 -0.432 -0.243 0.675 17 C 13 0.9115 -0.3965 -0.1098 0.4033 0.8083 0.4289 -0.0813 -0.4352 0.8967 -0.0052 -0.0032 0.0084 -2.761 -1.711 4.473 -0.985 -0.611 1.596 -0.921 -0.571 1.492 18 H 1 0.926 -0.3627 -0.1044 -0.1859 -0.6791 0.7101 0.3285 0.6382 0.6963 -0.0088 0.0019 0.0069 -1.178 0.258 0.919 -0.42 0.092 0.328 -0.393 0.086 0.307 19 C 13 -0.0736 -0.3468 0.9351 0.9269 -0.3697 -0.0642 0.3679 0.862 0.3486 -0.0012 -0.0012 0.0024 -0.662 -0.625 1.287 -0.236 -0.223 0.459 -0.221 -0.209 0.429 20 H 1 0.9333 -0.343 -0.106 0.3394 0.9393 -0.0508 0.117 0.0114 0.9931 -0.0018 -0.0013 0.0031 -0.971 -0.691 1.662 -0.347 -0.246 0.593 -0.324 -0.23 0.554 21 H 1 0.9261 -0.3688 -0.0799 -0.2029 -0.6652 0.7186 0.3181 0.6493 0.6908 -9.0E-4 -3.0E-4 0.0012 -0.479 -0.166 0.646 -0.171 -0.059 0.23 -0.16 -0.056 0.215 22 H 1 0.2964 0.8149 0.498 0.9474 -0.3168 -0.0454 -0.1208 -0.4853 0.866 -0.9361 -0.8217 1.7577 -202.364 -177.632 379.996 -72.209 -63.383 135.592 -67.501 -59.252 126.753 23 P 31 -0.3179 0.3836 0.8671 0.9429 0.0318 0.3316 0.0996 0.9229 -0.3718 -0.0629 -0.0082 0.0711 -2.426 -0.317 2.743 -0.866 -0.113 0.979 -0.809 -0.106 0.915 24 N 14 0.6819 0.7172 -0.1437 0.7298 -0.6538 0.1999 -0.0495 0.2412 0.9692 -0.0287 -0.0172 0.0459 -3.85 -2.306 6.156 -1.374 -0.823 2.196 -1.284 -0.769 2.053 25 C 13 -0.3294 -0.472 0.8177 0.6824 0.4796 0.5517 -0.6526 0.7397 0.1641 -0.0069 -6.0E-4 0.0075 -0.93 -0.078 1.008 -0.332 -0.028 0.36 -0.31 -0.026 0.336 26 C 13 -0.322 0.743 0.5868 -0.2788 -0.6667 0.6912 0.9048 0.0589 0.4218 -0.0042 -0.0026 0.0068 -0.557 -0.351 0.908 -0.199 -0.125 0.324 -0.186 -0.117 0.303 27 C 13 -0.0154 0.5205 0.8537 0.1933 0.8392 -0.5082 0.981 -0.1572 0.1135 -0.0067 -0.0041 0.0108 -0.898 -0.552 1.45 -0.32 -0.197 0.517 -0.299 -0.184 0.484 28 C 13 0.0172 0.775 -0.6318 0.0741 0.6291 0.7738 0.9971 -0.0601 -0.0466 -0.0026 -0.0016 0.0041 -0.344 -0.21 0.555 -0.123 -0.075 0.198 -0.115 -0.07 0.185 29 C 13 0.5299 0.6556 -0.538 -0.3138 0.7409 0.5939 0.7879 -0.1459 0.5983 -0.0014 -0.0013 0.0027 -0.751 -0.679 1.43 -0.268 -0.242 0.51 -0.251 -0.226 0.477 30 H 1 0.2556 -0.3314 0.9082 -0.0883 0.9275 0.3633 0.9628 0.173 -0.2078 -0.0023 -5.0E-4 0.0029 -0.313 -0.073 0.386 -0.112 -0.026 0.138 -0.104 -0.024 0.129 31 C 13 -0.1018 0.9313 -0.3497 0.3988 0.3602 0.8433 0.9113 -0.0536 -0.4081 -0.0056 -0.004 0.0095 -2.971 -2.115 5.086 -1.06 -0.755 1.815 -0.991 -0.705 1.697 32 H 1 0.1601 -0.5873 0.7934 0.0232 0.8058 0.5918 0.9868 0.0763 -0.1427 -0.0017 0.0 0.0017 -0.232 0.006 0.226 -0.083 0.002 0.081 -0.077 0.002 0.075 33 C 13 -0.065 0.9381 -0.3403 -0.5415 0.2533 0.8016 0.8382 0.2364 0.4915 -9.0E-4 -6.0E-4 0.0014 -0.463 -0.298 0.761 -0.165 -0.106 0.271 -0.155 -0.099 0.254 34 H 1 -0.0534 0.6569 0.7521 -0.5411 0.6139 -0.5747 0.8392 0.4377 -0.3227 -0.0014 -0.0012 0.0026 -0.742 -0.644 1.386 -0.265 -0.23 0.495 -0.248 -0.215 0.462 35 H 1 -0.2152 0.3358 0.917 -0.443 0.8032 -0.3982 0.8703 0.4919 0.0241 -7.0E-4 -7.0E-4 0.0014 -0.378 -0.352 0.73 -0.135 -0.126 0.26 -0.126 -0.117 0.243 36 H 1 0.2631 0.2834 0.9222 0.7463 0.546 -0.3807 -0.6114 0.7884 -0.0679 -0.0083 6.0E-4 0.0077 -1.109 0.078 1.031 -0.396 0.028 0.368 -0.37 0.026 0.344 37 C 13 0.5531 0.6738 -0.49 -0.6481 0.7175 0.2551 0.5235 0.1764 0.8336 -0.0057 -0.0036 0.0093 -0.764 -0.485 1.249 -0.272 -0.173 0.446 -0.255 -0.162 0.417 38 C 13 0.9091 0.3591 -0.2112 -0.4102 0.8604 -0.3025 0.0731 0.3616 0.9295 -0.0057 -0.0019 0.0076 -0.761 -0.257 1.018 -0.272 -0.092 0.363 -0.254 -0.086 0.34 39 C 13 0.2142 0.2783 0.9363 0.7798 0.5286 -0.3355 -0.5883 0.802 -0.1038 -0.0053 0.0018 0.0034 -0.707 0.246 0.461 -0.252 0.088 0.165 -0.236 0.082 0.154 40 C 13 0.0907 0.4257 0.9003 0.3403 0.8364 -0.4297 0.9359 -0.3454 0.069 -0.0011 -3.0E-4 0.0014 -0.593 -0.173 0.766 -0.212 -0.062 0.273 -0.198 -0.058 0.255 41 H 1 0.2362 0.2658 0.9346 0.8704 0.3697 -0.3251 -0.4319 0.8903 -0.144 -0.0049 0.0015 0.0034 -0.653 0.195 0.458 -0.233 0.07 0.163 -0.218 0.065 0.153 42 C 13 -0.0931 0.4279 0.899 0.9644 0.2631 -0.0254 -0.2474 0.8647 -0.4371 -0.0019 -6.0E-4 0.0025 -0.99 -0.347 1.336 -0.353 -0.124 0.477 -0.33 -0.116 0.446 43 H 1 0.8436 0.4232 -0.3305 -0.4675 0.8817 -0.0644 0.2641 0.2088 0.9416 -0.0054 -0.0038 0.0092 -0.73 -0.511 1.241 -0.261 -0.182 0.443 -0.244 -0.17 0.414 44 C 13 0.0974 0.2917 0.9515 0.7925 0.5556 -0.2514 -0.602 0.7786 -0.1771 -5.0E-4 -3.0E-4 7.0E-4 -0.248 -0.134 0.381 -0.088 -0.048 0.136 -0.083 -0.045 0.127 45 H 1 0.3317 0.3989 0.8549 0.8556 0.2546 -0.4507 -0.3975 0.8809 -0.2569 -5.0E-4 -4.0E-4 0.001 -0.289 -0.22 0.509 -0.103 -0.078 0.181 -0.096 -0.073 0.17 46 H 1 0.86 0.3714 -0.3498 0.2304 0.329 0.9158 -0.4552 0.8682 -0.1974 -9.0E-4 -3.0E-4 0.0012 -0.494 -0.156 0.649 -0.176 -0.055 0.232 -0.165 -0.052 0.217 47 H 1 0.6676 0.0876 0.7394 0.6474 0.4221 -0.6346 -0.3677 0.9023 0.2251 -0.048 -0.0372 0.0852 -10.386 -8.036 18.422 -3.706 -2.868 6.574 -3.464 -2.681 6.145 48 P 31 0.7291 0.3592 -0.5826 -0.5415 0.8233 -0.1701 0.4186 0.4395 0.7947 -0.2391 -0.2348 0.4738 17.3 16.986 -34.287 6.173 6.061 -12.234 5.771 5.666 -11.437 49 O 17 -0.6991 0.7097 0.0866 -0.429 -0.5133 0.7433 0.572 0.4825 0.6634 -0.0093 -0.009 0.0183 -1.25 -1.203 2.454 -0.446 -0.429 0.876 -0.417 -0.401 0.818 50 C 13 0.4721 0.7529 -0.4585 0.8812 -0.3883 0.2698 -0.0251 0.5314 0.8467 -0.0035 -0.0024 0.0059 -0.467 -0.32 0.788 -0.167 -0.114 0.281 -0.156 -0.107 0.263 51 C 13 -0.3979 -0.5308 0.7483 -0.6433 0.7429 0.1849 0.6541 0.4078 0.6371 -0.0021 -0.0014 0.0036 -0.285 -0.192 0.477 -0.102 -0.068 0.17 -0.095 -0.064 0.159 52 C 13 0.9005 -0.2088 -0.3814 0.054 0.9241 -0.3782 0.4314 0.32 0.8435 -0.0012 -0.001 0.0022 -0.159 -0.136 0.295 -0.057 -0.048 0.105 -0.053 -0.045 0.098 53 C 13 -0.1862 -0.684 0.7053 0.9625 0.0169 0.2706 -0.197 0.7293 0.6552 -0.0011 -7.0E-4 0.0018 -0.574 -0.383 0.957 -0.205 -0.137 0.341 -0.191 -0.128 0.319 54 H 1 0.1086 0.8117 -0.5739 0.7414 -0.4507 -0.4972 0.6622 0.3715 0.6508 -7.0E-4 -7.0E-4 0.0014 -0.097 -0.088 0.185 -0.034 -0.032 0.066 -0.032 -0.029 0.062 55 C 13 0.1713 0.8277 -0.5344 -0.5943 0.5195 0.614 0.7858 0.2124 0.5808 -0.0028 -0.0019 0.0047 -1.479 -1.04 2.519 -0.528 -0.371 0.899 -0.493 -0.347 0.84 56 H 1 -0.438 -0.6324 0.639 0.7383 -0.6585 -0.1457 0.5129 0.408 0.7553 -7.0E-4 -4.0E-4 0.0011 -0.098 -0.05 0.148 -0.035 -0.018 0.053 -0.033 -0.017 0.049 57 C 13 0.6432 0.507 -0.5739 0.7486 -0.5737 0.3323 0.1608 0.6433 0.7485 -4.0E-4 -4.0E-4 8.0E-4 -0.236 -0.191 0.427 -0.084 -0.068 0.152 -0.079 -0.064 0.142 58 H 1 0.218 0.8165 -0.5345 0.6632 -0.5258 -0.5327 0.716 0.2384 0.6562 -6.0E-4 -5.0E-4 0.0011 -0.314 -0.276 0.591 -0.112 -0.099 0.211 -0.105 -0.092 0.197 59 H 1 0.3339 0.7136 -0.6158 0.7884 -0.5695 -0.2325 0.5166 0.4079 0.7528 -3.0E-4 -3.0E-4 6.0E-4 -0.176 -0.15 0.326 -0.063 -0.053 0.116 -0.059 -0.05 0.109 60 H 1 0.6003 0.7337 -0.3181 0.6984 -0.2872 0.6556 -0.3897 0.6158 0.6848 -0.0028 -0.0015 0.0043 -0.372 -0.2 0.572 -0.133 -0.071 0.204 -0.124 -0.067 0.191 61 C 13 0.74 0.6351 0.2215 0.1539 -0.4805 0.8634 0.6548 -0.6048 -0.4533 -0.0015 -0.0011 0.0026 -0.197 -0.149 0.346 -0.07 -0.053 0.123 -0.066 -0.05 0.115 62 C 13 0.0468 0.9855 -0.1633 0.823 0.0547 0.5655 -0.5662 0.1608 0.8085 -0.0017 -0.0016 0.0033 -0.233 -0.212 0.445 -0.083 -0.076 0.159 -0.078 -0.071 0.148 63 C 13 0.2265 0.829 -0.5114 0.737 0.1975 0.6464 0.6368 -0.5233 -0.5662 -9.0E-4 -5.0E-4 0.0014 -0.117 -0.072 0.19 -0.042 -0.026 0.068 -0.039 -0.024 0.063 64 C 13 0.5683 0.6188 -0.5423 0.6336 0.0914 0.7682 -0.5249 0.7803 0.3401 -0.0014 -9.0E-4 0.0023 -0.725 -0.478 1.203 -0.259 -0.171 0.429 -0.242 -0.16 0.401 65 H 1 -0.3927 0.7909 -0.4694 0.7068 0.5861 0.3962 -0.5884 0.1761 0.7891 -0.001 -6.0E-4 0.0016 -0.133 -0.086 0.219 -0.047 -0.031 0.078 -0.044 -0.029 0.073 66 C 13 0.7095 -0.6495 0.2732 0.6122 0.7602 0.2175 -0.3489 0.0129 0.9371 -0.0021 -0.0016 0.0036 -1.099 -0.842 1.94 -0.392 -0.3 0.692 -0.367 -0.281 0.647 67 H 1 0.5542 0.6415 0.5304 -0.2544 0.7373 -0.6258 0.7925 -0.2119 -0.5719 -8.0E-4 -5.0E-4 0.0013 -0.113 -0.061 0.174 -0.04 -0.022 0.062 -0.038 -0.02 0.058 68 C 13 0.479 0.8532 -0.2067 0.4694 -0.05 0.8816 0.7418 -0.5193 -0.4244 -6.0E-4 -5.0E-4 0.001 -0.299 -0.254 0.553 -0.107 -0.091 0.197 -0.1 -0.085 0.184 69 H 1 -0.4908 0.7996 -0.346 0.6443 0.6004 0.4736 -0.5865 -0.0096 0.8099 -6.0E-4 -6.0E-4 0.0012 -0.34 -0.313 0.653 -0.121 -0.112 0.233 -0.113 -0.104 0.218 70 H 1 0.4147 0.8887 0.1955 0.4993 -0.4018 0.7677 0.7608 -0.2208 -0.6103 -4.0E-4 -4.0E-4 8.0E-4 -0.224 -0.207 0.431 -0.08 -0.074 0.154 -0.075 -0.069 0.144 71 H 1 0.7701 -0.4134 0.4859 0.5145 0.8527 -0.09 -0.3771 0.3193 0.8694 -0.0067 -0.0028 0.0096 0.487 0.206 -0.693 0.174 0.074 -0.247 0.162 0.069 -0.231 72 O 17 PT109030.100S Wed Jan 21 20:50:58 2026 -10.41411 -10.33882 -10.33702 -10.33653 -10.33324 -10.33287 -10.33283 -10.33182 -10.33110 -10.33076 -10.32950 -10.32947 -10.32944 -10.32876 -10.32800 -10.32702 -10.32669 -10.32637 -10.32566 -10.32534 -10.32497 -10.32333 -10.32226 -10.32214 -10.32180 -10.32146 -10.32102 -10.32093 -10.32024 -10.32017 -10.31987 -10.31982 -10.31977 -10.31951 -10.31925 -10.31849 -10.31783 -6.80192 -6.77726 -4.95571 -4.95361 -4.95193 -4.93106 -4.92871 -4.92679 -1.17119 -1.10142 -1.06713 -0.98261 -0.97770 -0.97407 -0.97390 -0.97352 -0.96999 -0.90425 -0.88122 -0.87836 -0.86537 -0.86275 -0.86148 -0.86076 -0.85971 -0.85943 -0.85779 -0.85729 -0.85515 -0.80197 -0.76642 -0.75416 -0.72536 -0.71953 -0.71883 -0.71581 -0.71461 -0.71220 -0.71093 -0.70840 -0.70622 -0.69160 -0.68359 -0.66355 -0.64714 -0.63962 -0.63232 -0.63088 -0.62572 -0.62012 -0.59106 -0.58587 -0.58194 -0.57578 -0.57006 -0.56715 -0.56249 -0.56069 -0.55735 -0.55640 -0.55358 -0.55236 -0.54790 -0.54286 -0.53948 -0.53892 -0.53278 -0.53001 -0.52782 -0.52691 -0.52617 -0.52522 -0.52341 -0.52293 -0.51259 -0.49854 -0.49278 -0.48758 -0.48513 -0.48231 -0.47427 -0.46696 -0.46587 -0.46254 -0.45881 -0.45663 -0.45353 -0.45272 -0.44719 -0.44528 -0.44491 -0.44403 -0.44211 -0.44117 -0.43795 -0.42511 -0.40550 -0.39299 -0.37163 -0.36711 -0.36508 -0.36226 -0.35693 -0.35535 -0.35438 -0.35290 -0.35077 -0.34940 -0.34511 -0.34054 -0.30232 -0.03512 0.00972 0.01255 0.01727 0.02254 0.03022 0.03482 0.03669 0.03814 0.04284 0.04841 0.04969 0.08562 0.11714 0.12291 0.12879 0.13770 0.14083 0.14324 0.14863 0.14987 0.15619 0.16176 0.16784 0.17330 0.17955 0.18053 0.18212 0.18453 0.18762 0.18840 0.19220 0.19589 0.19900 0.20209 0.20332 0.20502 0.20867 0.21399 0.21629 0.21727 0.22148 0.22248 0.22545 0.22784 0.23059 0.23240 0.23490 0.23686 0.23970 0.24241 0.24427 0.25013 0.25314 0.25739 0.26873 0.28703 0.30063 0.30954 0.31805 0.32218 0.32739 0.33032 0.33585 0.34017 0.34640 0.34825 0.35025 0.35088 0.35453 0.35463 0.35727 0.35840 0.36049 0.36304 0.36424 0.36646 0.36877 0.37107 0.37718 0.38030 0.38544 0.39211 0.39552 0.40577 0.41237 0.41742 0.41912 0.42895 0.43365 0.43760 0.44263 0.44540 0.44716 0.45654 0.45897 0.46142 0.46850 0.47926 0.48026 0.48422 0.48615 0.49045 0.49160 0.49370 0.50125 0.50238 0.50442 0.50760 0.50984 0.51223 0.51449 0.52065 0.52429 0.52639 0.52968 0.53774 0.53976 0.54124 0.54383 0.54554 0.54712 0.54801 0.55179 0.55317 0.55455 0.55790 0.56145 0.56391 0.56412 0.56635 0.56899 0.57234 0.57446 0.57802 0.57944 0.58368 0.58710 0.59104 0.60104 0.60388 0.60775 0.61199 0.61858 0.62596 0.63194 0.63354 0.63869 0.64393 0.64708 0.64863 0.65062 0.66082 0.66940 0.67271 0.67369 0.67781 0.68342 0.68412 0.68882 0.69352 0.69550 0.70060 0.70359 0.70988 0.71607 0.71728 0.71948 0.72207 0.72406 0.72523 0.72956 0.73176 0.73301 0.73478 0.73571 0.73804 0.74115 0.74272 0.74489 0.74846 0.74849 0.75376 0.75441 0.75700 0.75861 0.76126 0.76244 0.76361 0.77136 0.77243 0.77435 0.77614 0.77799 0.78613 0.78725 0.79129 0.79307 0.79777 0.80329 0.80435 0.80612 0.80942 0.81327 0.81349 0.81592 0.82055 0.82272 0.82538 0.82560 0.83004 0.83304 0.83575 0.83719 0.84115 0.84597 0.85167 0.85297 0.85580 0.86046 0.86496 0.87020 0.87287 0.87580 0.87741 0.87760 0.88559 0.88846 0.89121 0.89639 0.89848 0.90576 0.91349 0.92281 0.93106 0.93742 0.94082 0.94349 0.94451 0.95186 0.96765 0.97130 0.97587 0.98247 0.98782 1.00054 1.00764 1.01312 1.01776 1.02628 1.03287 1.03930 1.04795 1.05008 1.05601 1.06255 1.07759 1.08428 1.09408 1.09867 1.10445 1.10871 1.11930 1.13209 1.13331 1.14660 1.14835 1.16260 1.17051 1.17988 1.18423 1.19463 1.20533 1.21986 1.23161 1.23836 1.23916 1.24774 1.25720 1.26497 1.27567 1.27788 1.28458 1.29152 1.29397 1.29902 1.30433 1.30625 1.30776 1.31050 1.31440 1.31514 1.31689 1.32204 1.32426 1.32462 1.32895 1.33299 1.33713 1.34108 1.34380 1.34535 1.34757 1.35324 1.35937 1.36162 1.36524 1.36867 1.37059 1.37313 1.37514 1.37811 1.38299 1.39243 1.39311 1.39674 1.40633 1.41333 1.41668 1.42121 1.43675 1.44798 1.45644 1.46891 1.49140 1.52106 1.53391 1.56036 1.57608 1.57849 1.59890 1.60713 1.61035 1.61648 1.62163 1.63836 1.64387 1.66508 1.68376 1.69194 1.69709 1.72955 1.73986 1.74383 1.74605 1.74740 1.75027 1.75430 1.75987 1.76913 1.77008 1.77318 1.77567 1.77669 1.78254 1.78463 1.78683 1.78950 1.79315 1.80063 1.80138 1.80487 1.80616 1.81230 1.81552 1.81783 1.81951 1.82181 1.82281 1.82374 1.82604 1.82847 1.83169 1.83347 1.83514 1.83714 1.84065 1.84334 1.84535 1.84616 1.84927 1.85169 1.85433 1.85785 1.86024 1.87010 1.87522 1.87841 1.87923 1.88276 1.89007 1.89792 1.89827 1.90147 1.90427 1.90881 1.91759 1.92108 1.92537 1.92809 1.93540 1.93849 1.95045 1.95289 1.96702 1.96745 1.97339 1.97754 1.98895 1.99405 2.01491 2.01811 2.01936 2.02282 2.02352 2.02602 2.02802 2.03028 2.03084 2.03701 2.04760 2.04961 2.05133 2.05459 2.05633 2.06047 2.06174 2.06401 2.06635 2.06820 2.07127 2.07256 2.07660 2.08037 2.08596 2.10254 2.10560 2.11935 2.12673 2.14314 2.15087 2.17314 2.17747 2.18119 2.18782 2.19182 2.19190 2.20284 2.21070 2.21690 2.21973 2.22220 2.22656 2.23072 2.23772 2.24093 2.24265 2.24674 2.25281 2.26096 2.26408 2.27748 2.28038 2.28325 2.29830 2.31334 2.32082 2.34546 2.35072 2.35208 2.35554 2.35600 2.35920 2.36055 2.36367 2.36566 2.36841 2.37004 2.37104 2.37198 2.37461 2.37562 2.38028 2.38512 2.38820 2.40014 2.40247 2.40421 2.40641 2.41244 2.41599 2.41777 2.41867 2.42015 2.42411 2.42912 2.43021 2.43485 2.44922 2.45118 2.45963 2.46464 2.49056 2.51176 2.59187 2.59329 2.59641 2.60014 2.60264 2.60473 2.62149 2.64629 2.66653 2.67034 2.67628 2.68044 2.68394 2.68677 2.68870 2.69317 2.69431 2.70107 2.70344 2.70638 2.70783 2.70856 2.70952 2.71394 2.71978 2.72619 2.72889 2.75766 2.76592 2.77803 2.79718 2.80074 2.80207 2.80377 2.80559 2.80745 2.80895 2.81004 2.81177 2.81402 2.81725 2.82118 2.83321 2.84121 2.87554 2.87981 2.89110 2.90178 2.92133 2.93432 2.93912 2.94180 2.94301 2.94728 2.95104 2.95173 2.95612 2.95695 2.96247 2.96622 2.97123 2.98196 3.00049 3.01256 3.05265 3.08330 3.09200 3.10469 3.10854 3.11789 3.13518 3.17017 3.18227 3.19060 3.19175 3.19239 3.20112 3.22460 3.22716 3.25193 3.27300 3.27630 3.27981 3.28225 3.32199 3.38912 3.40111 3.67737 3.67810 3.68219 3.68435 3.70202 3.72398 3.85285 -77.36016 -77.32768 -19.29710 -19.27215 -14.48596 -10.41363 -10.33905 -10.33709 -10.33648 -10.33288 -10.33259 -10.33183 -10.33119 -10.33110 -10.33071 -10.32944 -10.32939 -10.32891 -10.32865 -10.32749 -10.32696 -10.32666 -10.32592 -10.32555 -10.32545 -10.32497 -10.32334 -10.32226 -10.32180 -10.32159 -10.32144 -10.32108 -10.32099 -10.32021 -10.32014 -10.31989 -10.31986 -10.31977 -10.31977 -10.31956 -10.31825 -10.31780 -6.80179 -6.77306 -4.95544 -4.95346 -4.95185 -4.92598 -4.92428 -4.92088 -1.16955 -1.09391 -1.06536 -0.98119 -0.97722 -0.97380 -0.97367 -0.97310 -0.96888 -0.90069 -0.88047 -0.87644 -0.86508 -0.86261 -0.86135 -0.86036 -0.85939 -0.85917 -0.85746 -0.85667 -0.85357 -0.79643 -0.76474 -0.75061 -0.72479 -0.71887 -0.71832 -0.71569 -0.71374 -0.71109 -0.71075 -0.70806 -0.70463 -0.68993 -0.68292 -0.66051 -0.64635 -0.63908 -0.63093 -0.62807 -0.62489 -0.61413 -0.59032 -0.58259 -0.57864 -0.57481 -0.56893 -0.56616 -0.56062 -0.55972 -0.55694 -0.55550 -0.55246 -0.55053 -0.54650 -0.54125 -0.53895 -0.53807 -0.53081 -0.52830 -0.52741 -0.52681 -0.52601 -0.52506 -0.52292 -0.52211 -0.50851 -0.49730 -0.49190 -0.48700 -0.48291 -0.48201 -0.46874 -0.46633 -0.46533 -0.46185 -0.45814 -0.45521 -0.45218 -0.45037 -0.44652 -0.44480 -0.44461 -0.44279 -0.44143 -0.43764 -0.43646 -0.42235 -0.40151 -0.38744 -0.36782 -0.36420 -0.36288 -0.36082 -0.35661 -0.35466 -0.35402 -0.35179 -0.35007 -0.34835 -0.34478 -0.33884 -0.07410 -0.02709 0.01025 0.01587 0.01848 0.02642 0.03348 0.03545 0.03775 0.03956 0.04306 0.04928 0.05045 0.08886 0.12132 0.12757 0.13678 0.13913 0.14122 0.14407 0.15016 0.15072 0.15738 0.16223 0.16795 0.17639 0.18020 0.18091 0.18243 0.18551 0.18771 0.18979 0.19293 0.19678 0.19946 0.20270 0.20409 0.20532 0.20941 0.21426 0.21747 0.21811 0.22260 0.22262 0.22706 0.22842 0.23138 0.23302 0.23544 0.23759 0.23995 0.24357 0.24530 0.25213 0.25482 0.25832 0.26934 0.28781 0.30183 0.31211 0.31876 0.32494 0.33029 0.33314 0.33610 0.34090 0.34680 0.34868 0.35050 0.35266 0.35476 0.35501 0.35766 0.35936 0.36096 0.36317 0.36460 0.36719 0.36994 0.37207 0.37801 0.38194 0.38617 0.39300 0.39635 0.40610 0.41310 0.41802 0.41966 0.42961 0.43386 0.43814 0.44427 0.44594 0.44912 0.45761 0.45965 0.46228 0.46934 0.48023 0.48079 0.48483 0.48678 0.49135 0.49216 0.49489 0.50209 0.50317 0.50544 0.50812 0.51034 0.51291 0.51531 0.52149 0.52468 0.52713 0.53047 0.53799 0.54032 0.54157 0.54415 0.54609 0.54832 0.54863 0.55357 0.55405 0.55476 0.55828 0.56236 0.56457 0.56500 0.56739 0.56971 0.57273 0.57603 0.57883 0.58076 0.58550 0.58932 0.59302 0.60212 0.60565 0.60883 0.61452 0.61991 0.62698 0.63301 0.63382 0.63902 0.64444 0.64765 0.64910 0.65101 0.66264 0.67033 0.67332 0.67658 0.67894 0.68438 0.68475 0.68945 0.69420 0.69619 0.70112 0.70484 0.71020 0.71635 0.71768 0.72009 0.72267 0.72448 0.72587 0.72958 0.73195 0.73358 0.73500 0.73762 0.73824 0.74185 0.74289 0.74529 0.74868 0.74895 0.75432 0.75519 0.75733 0.75887 0.76200 0.76307 0.76409 0.77203 0.77321 0.77476 0.77763 0.77965 0.78675 0.78780 0.79281 0.79364 0.79911 0.80384 0.80535 0.80737 0.80975 0.81361 0.81478 0.81631 0.82108 0.82339 0.82582 0.82598 0.83041 0.83353 0.83615 0.83782 0.84154 0.84632 0.85202 0.85384 0.85642 0.86137 0.86544 0.87123 0.87345 0.87647 0.87796 0.87889 0.88635 0.88881 0.89258 0.89773 0.89924 0.90708 0.91402 0.92343 0.93287 0.93885 0.94316 0.94567 0.94783 0.95274 0.96951 0.97343 0.97860 0.98395 0.99013 1.00389 1.00848 1.01485 1.01820 1.02751 1.03485 1.04020 1.04944 1.05253 1.05709 1.06344 1.07921 1.08529 1.09586 1.10091 1.10572 1.10979 1.12079 1.13315 1.13464 1.14743 1.14884 1.16341 1.17134 1.18107 1.18604 1.19514 1.20666 1.22106 1.23389 1.23972 1.24127 1.24824 1.25763 1.26560 1.27614 1.27836 1.28575 1.29173 1.29454 1.29955 1.30467 1.30651 1.30796 1.31068 1.31470 1.31541 1.31713 1.32257 1.32454 1.32510 1.32929 1.33343 1.33757 1.34146 1.34398 1.34562 1.34798 1.35359 1.35971 1.36201 1.36547 1.36897 1.37077 1.37361 1.37550 1.37861 1.38339 1.39282 1.39387 1.39732 1.40683 1.41398 1.41695 1.42166 1.43732 1.44927 1.45810 1.47017 1.49215 1.52211 1.53518 1.56095 1.57743 1.57869 1.60013 1.60817 1.61148 1.61666 1.62302 1.63900 1.64448 1.66718 1.68454 1.69246 1.69768 1.72999 1.74021 1.74398 1.74616 1.74767 1.75054 1.75480 1.76002 1.76927 1.77082 1.77343 1.77603 1.77700 1.78270 1.78496 1.78725 1.78997 1.79336 1.80111 1.80187 1.80521 1.80653 1.81272 1.81569 1.81804 1.81990 1.82195 1.82295 1.82394 1.82623 1.82872 1.83184 1.83374 1.83525 1.83736 1.84088 1.84387 1.84570 1.84647 1.84956 1.85211 1.85472 1.85813 1.86042 1.87054 1.87551 1.87872 1.87948 1.88296 1.89028 1.89841 1.89860 1.90168 1.90447 1.90937 1.91807 1.92132 1.92601 1.92864 1.93580 1.93906 1.95179 1.95325 1.96749 1.96770 1.97430 1.97799 1.98962 1.99445 2.01562 2.01836 2.01977 2.02315 2.02358 2.02609 2.02888 2.03083 2.03110 2.03740 2.04801 2.04974 2.05155 2.05465 2.05687 2.06075 2.06194 2.06411 2.06664 2.06853 2.07147 2.07270 2.07694 2.08075 2.08614 2.10289 2.10640 2.11968 2.12732 2.14324 2.15206 2.17329 2.17754 2.18125 2.18797 2.19210 2.19224 2.20328 2.21094 2.21703 2.21991 2.22250 2.22682 2.23087 2.23821 2.24118 2.24300 2.24684 2.25320 2.26111 2.26476 2.27819 2.28080 2.28350 2.29881 2.31354 2.32211 2.34582 2.35109 2.35263 2.35614 2.35664 2.35950 2.36076 2.36402 2.36589 2.36929 2.37057 2.37135 2.37243 2.37471 2.37617 2.38085 2.38549 2.38867 2.40041 2.40286 2.40441 2.40663 2.41334 2.41638 2.41790 2.41901 2.42036 2.42463 2.42948 2.43079 2.43513 2.44973 2.45270 2.46057 2.46498 2.49117 2.51191 2.59212 2.59382 2.59659 2.60059 2.60306 2.60532 2.62202 2.64689 2.66713 2.67096 2.67666 2.68072 2.68428 2.68734 2.68914 2.69337 2.69478 2.70163 2.70380 2.70664 2.70807 2.70912 2.71022 2.71479 2.72040 2.72824 2.73123 2.75966 2.76740 2.78008 2.79985 2.80081 2.80234 2.80382 2.80574 2.80762 2.80902 2.81034 2.81302 2.81431 2.81733 2.82148 2.83389 2.84592 2.87647 2.88244 2.89221 2.90468 2.92254 2.93528 2.93921 2.94197 2.94331 2.94749 2.95127 2.95229 2.95686 2.95752 2.96386 2.96685 2.97175 2.98228 3.00075 3.01277 3.05336 3.08378 3.09226 3.10478 3.10962 3.11859 3.13530 3.17039 3.18251 3.19061 3.19194 3.19293 3.20131 3.22482 3.22770 3.25257 3.27305 3.27680 3.28051 3.28241 3.32229 3.39503 3.40157 3.67788 3.67819 3.68231 3.68516 3.70210 3.72410 3.85294 -9.50696381e-01 -2.51084011e-01 -1.96682308e-01 0.00000000e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.4164 -0.6382 -0.4999 2.5488 -189.4626 -207.6959 -200.5376 2.9455 6.0651 12.7230 9.7694 -8.4638 -1.3056 2.9455 6.0651 12.7230 71.0171 -7.6226 62.2525 -74.4771 20.7728 28.5337 31.5982 4.6394 -49.1234 33.6575 -9027.3684 -6053.2968 -8986.6565 -194.9131 -818.6477 -150.8219 -1583.7201 -450.7700 -1157.8484 -2498.9086 -2818.9376 -2341.4992 -402.9394 -75.9890 247.2483