Gaussian 16 GINC-N7362 ZW519 D-TS-BCB-cyclohexadiene-O-2-fo_tight_redo ES64L-G16RevC.02 19-Jun-2025 Gaussian 16 7-Dec-2021 ES64L-G16RevC.02 22 22 37 37 200 (5D, 7F) def2SVP 60 60 60 C1[X(C9H12O)] C1[X(C9H12O)] C1[X(C9H12O)] UwB97XD def2SVP Freq #p opt=(calcall,ts,noeigen,tight) freq uwb97xd guess=(mix,always) def2svp Int=UltraFine 124.0957 0 1 AuxInfo=1/0/N:1;2;3;4;11;12;13;14;16;22;5;6;7;8;9;10;15;17;18;19;20;21/rA:22nC0C0C0C0H0H0H0H0H0H0C0C0C0C0H0C0H0H0H0H0H0O0/rB:;;;;;;;;;;;;;;;;;;;;;/rC:-1.7109,-.4772,-.3735;-2.3954,.8303,-.7394;-2.1597,-.4808,1.089;-3.1899,.001,.1676;-2.7577,.9806,-1.7605;-1.8534,1.6936,-.3096;-1.6029,.2644,1.6825;-2.3218,-1.4368,1.5955;-1.778,-1.3636,-1.0035;-4.096,-.5417,-.1044;.2264,-.1192,-.2612;.6363,1.1558,-.0927;.9423,-1.2426,-.1741;1.9622,1.1303,.6278;.3846,1.9768,-.7693;2.445,-1.0418,-.2872;.5519,-2.2156,.1363;1.8461,.7653,1.6668;2.4474,2.1153,.654;2.845,-1.3503,-1.2686;2.9046,-1.7077,.4728;2.8615,.2856,-.0912; /u/local/apps/gaussian/G16_C02/g16_avx2/g16 /u/local/apps/gaussian/G16_C02/g16_avx2/l1.exe "/work/9545132.1.houk_pod_xgold.q/Gau-28949.inp" -scrdir="/work/9545132.1.houk_pod_xgold.q/" nproc=12 mem=24GB #p opt=(calcall,ts,noeigen,tight) freq uwb97xd guess=(mix,always) def2 1/5=1,7=10,10=4,11=1,18=20,26=4,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=43,7=101,11=2,25=1,30=1,71=2,74=-58,75=-5,116=2,140=1/1,2,3 4/13=-1/1 5/5=2,38=5/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/10=1,25=1/1,2,3,16 1/5=1,7=10,10=4,11=1,18=20,26=4/3(3) 2/9=110/2 7/8=1,9=1,25=1,44=-1/16 99//99 2/9=110/2 3/5=43,7=101,11=2,25=1,30=1,71=2,74=-58,75=-5,116=2,140=1/1,2,3 4/13=-1/1 5/5=2,38=5/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 7/10=1,25=1/1,2,3,16 1/5=1,7=10,10=4,11=1,18=20,26=4/3(-8) 2/9=110/2 6/7=2,8=2,9=2,10=2,18=1,19=2,28=1/1 7/8=1,9=1,25=1,44=-1/16 99//99 D-TS-BCB-cyclohexadiene-O-2-fo_tight_redo 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 12 12 12 12 1 1 1 1 1 1 12 12 12 12 1 12 1 1 1 1 1 16 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 0 0 0 0 1 1 1 1 1 1 0 0 0 0 1 0 1 1 1 1 1 0 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /u/local/apps/gaussian/G16_C02/g16_avx2/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 1 1 1 1 1 2 2 2 3 3 3 4 11 11 12 12 13 13 14 14 14 16 16 16 2 3 4 9 11 4 5 6 4 7 8 10 12 13 14 15 16 17 18 19 22 20 21 22 1.5205 1.5298 1.6459 1.0895 1.9734 1.4634 1.0938 1.1062 1.4637 1.1035 1.094 1.0906 1.3498 1.335 1.5092 1.0932 1.5202 1.0934 1.1073 1.0983 1.4281 1.1038 1.1101 1.405 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 2 2 2 3 3 4 4 9 1 1 4 4 5 1 1 4 4 7 1 2 2 3 1 1 12 11 11 14 11 11 16 12 12 12 18 18 19 13 13 13 20 20 21 14 1 1 1 1 1 1 1 1 2 2 2 2 2 3 3 3 3 3 4 4 4 4 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 16 16 16 16 16 16 22 3 9 11 9 11 9 11 11 5 6 5 6 6 7 8 7 8 8 10 3 10 10 12 13 13 14 15 15 16 17 17 18 19 22 19 22 22 20 21 22 21 22 22 16 95.7413 122.1898 107.4354 122.1972 103.5314 111.7891 144.1716 103.9418 119.4641 110.915 118.4622 117.8646 114.6968 111.3828 119.2193 118.1273 118.3487 114.5756 121.3293 101.2193 125.3386 125.3072 118.4665 112.1799 128.5984 108.0862 124.2043 120.6942 114.4596 125.1611 119.448 111.1853 112.6017 108.8324 108.6389 110.0903 105.3254 112.7932 106.2065 114.0468 106.9193 106.2981 110.3968 116.256 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 3 3 9 9 11 11 2 2 9 9 11 11 9 11 2 2 3 3 4 4 9 9 5 5 6 6 7 7 8 8 1 1 13 13 1 1 12 12 11 11 11 15 15 15 11 11 11 17 17 17 12 18 19 13 20 21 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 11 11 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 16 16 16 2 2 2 2 2 2 3 3 3 3 3 3 4 4 11 11 11 11 11 11 11 11 4 4 4 4 4 4 4 4 12 12 12 12 13 13 13 13 14 14 14 14 14 14 16 16 16 16 16 16 22 22 22 22 22 22 5 6 5 6 5 6 7 8 7 8 7 8 10 10 12 13 12 13 12 13 12 13 3 10 3 10 2 10 2 10 14 15 14 15 16 17 16 17 18 19 22 18 19 22 20 21 22 20 21 22 16 16 16 14 14 14 -149.494 73.6504 -15.3809 -152.2365 104.3617 -32.494 -73.6623 149.3878 152.2294 15.2795 35.8455 -101.1044 -0.059 -175.592 19.9652 -169.1359 -80.6044 90.2946 -33.5178 137.3811 150.7556 -38.3455 153.7279 4.0784 -60.7657 149.5848 61.3303 -149.0072 -153.1554 -3.4929 152.1138 -57.2792 -17.0842 133.5228 171.5865 -19.5803 -18.6622 150.171 -67.5605 170.2561 53.8672 140.6062 18.4228 -97.9661 -104.5711 138.6289 16.8176 85.9046 -30.8953 -152.7067 -57.6741 64.4199 -178.638 21.4938 146.4149 -97.9772 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 0.10000e-02 0.10000e-05 F 210 A 200 A 334 210 513.5988228119 22 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt Berny optimization. saddle point Step number 2 out of a maximum of 132 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. -0.02807 0.00166 0.00271 0.00638 0.00871 0.01189 0.01294 0.01468 0.01519 0.01621 0.02089 0.02501 0.02914 0.03018 0.03335 0.03413 0.03840 0.04160 0.05102 0.05509 0.05703 0.05907 0.06399 0.06810 0.07540 0.08441 0.09031 0.09400 0.10128 0.10574 0.10704 0.10809 0.11482 0.13927 0.15344 0.16735 0.19777 0.20741 0.21515 0.21998 0.25979 0.27698 0.29486 0.30663 0.30892 0.31730 0.32771 0.33173 0.33848 0.33998 0.35235 0.35925 0.36062 0.36132 0.36166 0.36331 0.36826 0.37115 0.54528 0.58622 1.701763730e-15 0.00000000e+00 Linear search 1 0.00000095 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 2.87340 2.89091 3.11023 2.05891 3.72915 2.76549 2.06695 2.09047 2.76608 2.08532 2.06740 2.06098 2.55074 2.52284 2.85204 2.06593 2.87278 2.06619 2.09253 2.07546 2.69864 2.08591 2.09770 2.65497 1.67101 2.13263 1.87506 2.13277 1.80694 1.95113 2.51622 1.81413 2.08504 1.93583 2.06755 2.05713 2.00184 1.94400 2.08077 2.06171 2.06556 1.99973 2.11760 1.76661 2.18757 2.18703 2.06762 1.95791 2.24446 1.88646 2.16777 2.10650 1.99770 2.18448 2.08476 1.94055 1.96528 1.89947 1.89611 1.92144 1.83828 1.96862 1.85365 1.99050 1.86609 1.85525 1.92679 2.02905 -2.60916 1.28544 -0.26839 -2.65697 1.82149 -0.56709 -1.28565 2.60729 2.65686 0.26661 0.62558 -1.76466 -0.00103 -3.06468 0.34842 -2.95210 -1.40684 1.57583 -0.58501 2.39766 2.63114 -0.66938 2.68305 0.07117 -1.06055 2.61075 1.07041 -2.60067 -2.67307 -0.06096 2.65474 -0.99988 -0.29823 2.33033 2.99490 -0.34158 -0.32566 2.62105 -1.17913 2.97155 0.94018 2.45409 0.32158 -1.70979 -1.82514 2.41950 0.29349 1.49927 -0.53927 -2.66528 -1.00660 1.12433 -3.11783 0.37515 2.55544 -1.71001 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 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0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 2.87340 2.89091 3.11023 2.05891 3.72915 2.76549 2.06695 2.09047 2.76608 2.08532 2.06740 2.06098 2.55074 2.52284 2.85204 2.06593 2.87278 2.06619 2.09253 2.07546 2.69864 2.08591 2.09770 2.65497 1.67101 2.13263 1.87506 2.13277 1.80694 1.95113 2.51622 1.81413 2.08504 1.93583 2.06755 2.05713 2.00184 1.94400 2.08077 2.06171 2.06556 1.99973 2.11760 1.76661 2.18757 2.18703 2.06762 1.95791 2.24446 1.88646 2.16777 2.10650 1.99770 2.18448 2.08476 1.94055 1.96528 1.89947 1.89611 1.92144 1.83828 1.96862 1.85365 1.99050 1.86609 1.85525 1.92679 2.02905 -2.60916 1.28544 -0.26839 -2.65697 1.82149 -0.56709 -1.28565 2.60729 2.65686 0.26661 0.62558 -1.76466 -0.00103 -3.06468 0.34842 -2.95209 -1.40684 1.57583 -0.58501 2.39766 2.63114 -0.66938 2.68305 0.07117 -1.06055 2.61075 1.07041 -2.60067 -2.67307 -0.06096 2.65474 -0.99988 -0.29823 2.33033 2.99490 -0.34158 -0.32566 2.62105 -1.17913 2.97155 0.94018 2.45409 0.32158 -1.70979 -1.82514 2.41950 0.29349 1.49927 -0.53927 -2.66528 -1.00660 1.12433 -3.11783 0.37515 2.55544 -1.71001 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000000 0.000000 0.000003 0.000001 0.000015 0.000010 0.000060 0.000040 YES YES YES YES -2.380338e-14 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 1 1 1 1 1 2 2 2 3 3 3 4 11 11 12 12 13 13 14 14 14 16 16 16 2 3 4 9 11 4 5 6 4 7 8 10 12 13 14 15 16 17 18 19 22 20 21 22 1.5205 1.5298 1.6459 1.0895 1.9734 1.4634 1.0938 1.1062 1.4637 1.1035 1.094 1.0906 1.3498 1.335 1.5092 1.0932 1.5202 1.0934 1.1073 1.0983 1.4281 1.1038 1.1101 1.4049 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 2 2 2 3 3 4 4 9 1 1 4 4 5 1 1 4 4 7 1 2 2 3 1 1 12 11 11 14 11 11 16 12 12 12 18 18 19 13 13 13 20 20 21 14 1 1 1 1 1 1 1 1 2 2 2 2 2 3 3 3 3 3 4 4 4 4 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 16 16 16 16 16 16 22 3 9 11 9 11 9 11 11 5 6 5 6 6 7 8 7 8 8 10 3 10 10 12 13 13 14 15 15 16 17 17 18 19 22 19 22 22 20 21 22 21 22 22 16 95.7418 122.1906 107.4333 122.1988 103.5298 111.7917 144.169 103.9418 119.464 110.9147 118.4619 117.8647 114.6972 111.3828 119.2194 118.1273 118.3481 114.5761 121.3295 101.2194 125.3383 125.3074 118.4656 112.1802 128.5981 108.0863 124.204 120.6938 114.4597 125.1614 119.4477 111.1854 112.6021 108.8319 108.639 110.0903 105.3254 112.7933 106.2062 114.0471 106.9192 106.298 110.3967 116.2561 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 3 3 9 9 11 11 2 2 9 9 11 11 9 11 2 2 3 3 4 4 9 9 5 5 6 6 7 7 8 8 1 1 13 13 1 1 12 12 11 11 11 15 15 15 11 11 11 17 17 17 12 18 19 13 20 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 11 11 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 16 16 2 2 2 2 2 2 3 3 3 3 3 3 4 4 11 11 11 11 11 11 11 11 4 4 4 4 4 4 4 4 12 12 12 12 13 13 13 13 14 14 14 14 14 14 16 16 16 16 16 16 22 22 22 22 22 5 6 5 6 5 6 7 8 7 8 7 8 10 10 12 13 12 13 12 13 12 13 3 10 3 10 2 10 2 10 14 15 14 15 16 17 16 17 18 19 22 18 19 22 20 21 22 20 21 22 16 16 16 14 14 -149.4938 73.6504 -15.3774 -152.2332 104.3638 -32.492 -73.6622 149.3869 152.2267 15.2759 35.8432 -101.1076 -0.0588 -175.5934 19.963 -169.1426 -80.6058 90.2885 -33.5186 137.3757 150.7531 -38.3525 153.7277 4.078 -60.7653 149.585 61.3302 -149.0073 -153.1555 -3.4929 152.1053 -57.2891 -17.0873 133.5183 171.595 -19.5709 -18.659 150.1751 -67.559 170.2572 53.8684 140.6091 18.4253 -97.9635 -104.573 138.6272 16.816 85.9019 -30.8979 -152.7091 -57.6742 64.4195 -178.6383 21.4943 146.4158 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 Grimme-D2 -0.0132155152 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 124.0957 AuxInfo=1/0/N:1;2;3;4;11;12;13;14;16;22;5;6;7;8;9;10;15;17;18;19;20;21/rA:22nC0C0C0C0H0H0H0H0H0H0C0C0C0C0H0C0H0H0H0H0H0O0/rB:;;;;;;;;;;;;;;;;;;;;;/rC:-1.7109,-.4772,-.3735;-2.3954,.8303,-.7394;-2.1597,-.4808,1.089;-3.1899,.001,.1676;-2.7577,.9806,-1.7605;-1.8534,1.6936,-.3096;-1.6028,.2644,1.6825;-2.3218,-1.4368,1.5955;-1.778,-1.3636,-1.0035;-4.096,-.5417,-.1044;.2264,-.1192,-.2612;.6364,1.1558,-.0927;.9423,-1.2426,-.1741;1.9622,1.1303,.6278;.3846,1.9768,-.7693;2.445,-1.0418,-.2872;.5519,-2.2156,.1364;1.8461,.7653,1.6668;2.4474,2.1153,.654;2.845,-1.3503,-1.2686;2.9046,-1.7077,.4728;2.8615,.2856,-.0913; 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3.3606939 0.7679168 0.7038885 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= 210 210 210 210 210 MxSgAt= 22 MxSgA2= 22. 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. One-electron integral symmetry used in STVInt 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= 210 210 210 210 210 MxSgAt= 22 MxSgA2= 22. 1 -0.0000 Using compressed storage, NAtomX= 22. Will process 23 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: UHF open shell wavefunction. IDoAtm=1111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. 6578 words used for storage of precomputed grid. Keep R1 and R2 ints in memory in canonical form, NReq=824575280. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 20100 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. MDV= 3221225472 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 0. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 66 vectors produced by pass 0 Test12= 1.75D-14 1.45D-09 XBig12= 2.43D+02 8.75D+00. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 1.75D-14 1.45D-09 XBig12= 2.66D+01 4.65D-01. 66 vectors produced by pass 2 Test12= 1.75D-14 1.45D-09 XBig12= 7.67D-01 6.95D-02. 66 vectors produced by pass 3 Test12= 1.75D-14 1.45D-09 XBig12= 8.36D-03 8.12D-03. 66 vectors produced by pass 4 Test12= 1.75D-14 1.45D-09 XBig12= 6.00D-05 6.15D-04. 66 vectors produced by pass 5 Test12= 1.75D-14 1.45D-09 XBig12= 3.20D-07 4.01D-05. 59 vectors produced by pass 6 Test12= 1.75D-14 1.45D-09 XBig12= 1.69D-09 2.85D-06. 15 vectors produced by pass 7 Test12= 1.75D-14 1.45D-09 XBig12= 8.03D-12 2.17D-07. 4 vectors produced by pass 8 Test12= 1.75D-14 1.45D-09 XBig12= 4.17D-14 3.68D-08. 1 vectors produced by pass 9 Test12= 1.75D-14 1.45D-09 XBig12= 3.13D-16 2.04D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 475 with 69 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 118.88 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 178.014 -4.306 102.842 -1.396 -1.730 75.782 182.259 -3.863 126.445 -3.584 -1.271 89.433 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 C C C C H H H H H H C C C C H C H H H H H O 13 13 13 13 1 1 1 1 1 1 13 13 13 13 1 13 1 1 1 1 1 17 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00002 -0.00001 0.00006 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00002 -0.00004 0.00001 0.00002 -0.00000 -0.00001 -0.00001 -0.00001 0.00000 -0.00000 0.00001 0.00000 -0.00000 -0.00000 -0.00001 -0.00001 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00002 0.00000 0.00001 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00001 -0.00000 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00001 -0.00000 -0.00000 -0.00000 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-0.0 0.0 0.0 -0.0 0.0 0.0 -0.0 0.0 0.0 21 H 1 -1.54813184e+00 -5.79260148e-01 9.89069758e-03 1.78013501e+02 -4.30630631e+00 1.02842132e+02 -1.39586230e+00 -1.72953094e+00 7.57821628e+01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 6 6 6 6 1 1 1 1 1 1 6 6 6 6 1 6 1 1 1 1 1 8 -0.000000929 -0.000001010 -0.000000128 0.000001525 0.000000784 -0.000000733 0.000002452 -0.000002079 0.000004197 -0.000002677 0.000003148 -0.000000194 0.000000101 0.000000308 0.000000147 -0.000000563 -0.000000051 0.000000675 0.000000870 -0.000000716 -0.000000242 -0.000000893 -0.000000525 -0.000000742 0.000001867 0.000001382 -0.000001354 0.000000287 -0.000000032 -0.000001601 -0.000005650 -0.000000306 -0.000001578 0.000000328 0.000001923 -0.000001182 0.000003819 -0.000003263 0.000000289 -0.000000137 0.000000776 0.000001996 0.000000904 0.000000247 0.000000475 -0.000001153 0.000000479 0.000001296 0.000000213 -0.000000401 -0.000002132 -0.000000222 -0.000000692 0.000000378 0.000000101 -0.000000140 0.000001131 0.000000354 0.000000715 -0.000000323 0.000000263 -0.000000185 -0.000000189 -0.000000857 -0.000000363 -0.000000187 0.000005650 0.000001491 (Enter /u/local/apps/gaussian/G16_C02/g16_avx2/l716.exe) open 1 1 1 -424.548266440682 -424.616351860332 -0.068085419650 -424.702784501960 -0.086432641628 -424.717814926570 -0.015030424610 -424.720847533036 -0.003032606466 -424.723491071218 -0.002643538182 -424.724334285328 -0.000843214111 -424.724949088810 -0.000614803482 -424.725744956382 -0.000795867571 -424.726275552876 -0.000530596495 -424.726710652620 -0.000435099744 -424.726857248902 -0.000146596282 -424.726997493026 -0.000140244125 -424.727037400076 -0.000039907049 -424.727042234208 -0.000004834132 -424.727042548007 -0.000000313799 -424.727042559906 -0.000000011898 -424.727042580360 -0.000000020455 -424.727042585957 -0.000000005596 -424.727042587274 -0.000000001318 -424.727042587501 -0.000000000226 -424.727042587542 -0.000000000041 -424.727042587549 -0.000000000007 -424.727042587558 -0.000000000009 -424.727042587561 -0.000000000003 -424.727042588 25 0.0000 4.201267311459e+02 -2.012349952839e+03 6.539094102573e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221131798 LenY= 3221087257 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. 0.0000 Using compressed storage, NAtomX= 22. Will process 23 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: UHF open shell wavefunction. IDoAtm=1111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. 6578 words used for storage of precomputed grid. Keep R1 and R2 ints in memory in canonical form, NReq=824575280. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 20100 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. MDV= 3221225472 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 0. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 66 vectors produced by pass 0 Test12= 1.75D-14 1.45D-09 XBig12= 2.43D+02 8.75D+00. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 1.75D-14 1.45D-09 XBig12= 2.66D+01 4.65D-01. 66 vectors produced by pass 2 Test12= 1.75D-14 1.45D-09 XBig12= 7.67D-01 6.95D-02. 66 vectors produced by pass 3 Test12= 1.75D-14 1.45D-09 XBig12= 8.36D-03 8.12D-03. 66 vectors produced by pass 4 Test12= 1.75D-14 1.45D-09 XBig12= 6.00D-05 6.15D-04. 66 vectors produced by pass 5 Test12= 1.75D-14 1.45D-09 XBig12= 3.20D-07 4.02D-05. 62 vectors produced by pass 6 Test12= 1.75D-14 1.45D-09 XBig12= 1.71D-09 2.93D-06. 16 vectors produced by pass 7 Test12= 1.75D-14 1.45D-09 XBig12= 1.11D-11 6.31D-07. 3 vectors produced by pass 8 Test12= 1.75D-14 1.45D-09 XBig12= 7.12D-14 4.87D-08. 2 vectors produced by pass 9 Test12= 1.75D-14 1.45D-09 XBig12= 3.16D-15 2.01D-08. InvSVY: IOpt=1 It= 1 EMax= 1.60D-14 Solved reduced A of dimension 479 with 69 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 118.88 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 178.006 -4.305 102.842 -1.397 -1.731 75.782 182.251 -3.861 126.445 -3.585 -1.273 89.433 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 C C C C H H H H H H C C C C H C H H H H H O 13 13 13 13 1 1 1 1 1 1 13 13 13 13 1 13 1 1 1 1 1 17 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00015 0.00003 -0.00002 -0.00016 -0.00001 -0.00006 -0.00005 0.00001 -0.00002 0.00004 -0.00061 0.00024 0.00012 -0.00006 -0.00007 -0.00004 -0.00006 0.00002 0.00001 0.00002 0.00008 -0.00004 -0.00005 0.00001 -0.00001 -0.00006 -0.00000 -0.00002 -0.00002 0.00000 -0.00001 0.00001 -0.00022 0.00009 0.00004 -0.00002 -0.00002 -0.00001 -0.00002 0.00001 0.00000 0.00001 0.00003 -0.00001 -0.00005 0.00001 -0.00001 -0.00005 -0.00000 -0.00002 -0.00002 0.00000 -0.00001 0.00001 -0.00020 0.00008 0.00004 -0.00002 -0.00002 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0.643939e+06 5.808844 13.375359 t_redo ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -3.9348 -1.4724 0.0252 4.2014 -60.8675 -57.1006 -59.9774 0.7842 3.1617 -0.9722 -1.5523 2.2145 -0.6622 0.7842 3.1617 -0.9722 -32.9222 -1.3263 -0.7578 6.9307 -15.5746 -5.0977 0.5541 -0.1602 -0.5696 5.1337 -1707.8800 -364.9417 -200.6767 16.5158 30.9559 15.3151 -6.7722 5.2211 -4.1585 -322.0686 -302.7600 -95.1368 -1.0014 2.2018 0.9862 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|Beta|Orbitals: (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|Beta|Orbitals: (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) 0 1-A -424.7270426 0. 0. 0. 9.129E-9 3.388E-7 0.1857482 0.1950379 -424.5320046 -424.5310605 -424.5761544 C01 [X(C9H12O1)] -1.5480874 -0.5792958 0.0099102 -1.4320291 0.0156616 0.0656722 0.2953869 -0.1293062 0.0008071 0.3554984 0.0511649 -0.1390142 0.6128096 -0.0113245 0.0168038 -0.3467231 0.1236719 -0.0444202 -0.0782648 0.0348163 0.0931748 0.5718531 0.0334688 -0.0323004 -0.1199012 0.0576864 0.0794483 -0.3786183 -0.107791 0.1708288 -1.0675121 0.0474965 0.1148479 -0.1323982 0.0219729 -0.0620492 0.0807245 -0.0973858 0.0203881 0.1270321 0.0000993 -0.0498788 -0.0250693 0.0705536 0.0139713 -0.0888284 0.0511739 -0.0352338 -0.036563 -0.0985966 -0.0014193 0.1358981 -0.036061 0.0165606 -0.0345266 -0.0522009 0.0086488 -0.0039632 -0.0252985 -0.0839544 0.0002263 -0.0139762 -0.0853351 0.1420726 0.0137194 -0.0193484 0.1355543 -0.0151685 -0.0098501 -0.0620129 -0.0160573 0.0827589 -0.013497 0.0371477 0.0309438 0.1317494 -0.0116546 -0.027532 0.0296557 -0.0074521 -0.009459 0.0035646 0.0017191 0.0144947 -0.0341583 -0.0470454 -0.0214199 0.0393355 0.0806297 0.0184787 0.0390541 0.0205896 0.0621816 1.2847893 0.0013141 -0.0497704 0.360134 0.5650004 0.0921073 -0.0340672 0.3493203 -0.0792964 -0.0941214 0.0169535 0.1127632 -0.6741436 -0.5276807 -0.1498184 -0.3637446 -0.5238214 -0.20379 -0.1829007 0.1685557 -0.0030079 0.2918615 -0.1964362 -0.1530252 0.065232 -0.2355887 -0.2665607 0.9413405 0.0620735 -0.0949107 -0.0083434 0.3769611 0.1323299 0.4866668 0.265721 0.4979007 -0.0133165 -0.0592465 -0.0729204 0.010829 0.0329413 0.0625126 -0.0516794 0.1944132 0.0413514 0.5042783 0.0234577 0.025495 0.0641806 0.5047186 0.0718978 -0.2497851 0.0201112 0.4251198 -0.0021994 -0.0846558 0.0063656 -0.045252 -0.0408413 0.0278694 0.0093094 0.1506081 0.136303 -0.0229775 -0.0029411 0.0326334 0.0784051 0.0108684 0.1096636 -0.0434137 -0.0249839 -0.1773085 -0.0249398 -0.1016673 -0.0174537 -0.0961871 -0.1126557 -0.0367983 -0.0017708 -0.0149283 0.0572987 -0.0452515 0.0870227 0.0519268 -0.0264049 0.0365495 -0.0425171 0.1539261 -0.0942513 -0.1025781 -0.1432121 0.0812204 -0.0377556 0.1117179 -0.0985694 0.0449837 -0.0534662 0.1149294 -0.0695316 -1.2062619 -0.0797252 0.0756658 0.1188051 -0.7025178 -0.1699667 0.0556139 -0.1544827 -0.4659725 178.00602|-4.3051047|102.8420759|-1.3967951|-1.7309267|75.782063 0.000000040 0.000000162 -0.000000288 0.000000061 0.000000286 0.000000124 -0.000000106 -0.000000355 -0.000000338 -0.000000005 -0.000000023 -0.000000232 0.000000167 0.000000682 0.000000152 0.000000053 0.000000155 0.000000484 -0.000000139 -0.000000588 -0.000000020 -0.000000147 -0.000000528 -0.000000696 0.000000075 0.000000397 -0.000000620 0.000000014 0.000000102 -0.000000516 0.000000004 0.000000118 -0.000000003 0.000000031 0.000000024 0.000000507 0.000000022 0.000000067 -0.000000341 -0.000000035 -0.000000244 0.000000594 0.000000089 0.000000286 0.000000777 0.000000014 0.000000091 -0.000000141 -0.000000036 -0.000000046 -0.000000728 -0.000000131 -0.000000616 0.000000468 -0.000000029 -0.000000248 0.000001005 0.000000101 0.000000443 -0.000000226 -0.000000053 -0.000000195 -0.000000337 0.000000011 0.000000029 0.000000378 124.0957 AuxInfo=1/0/N:1;2;3;4;11;12;13;14;16;22;5;6;7;8;9;10;15;17;18;19;20;21/rA:22nC0C0C0C0H0H0H0H0H0H0C0C0C0C0H0C0H0H0H0H0H0O0/rB:;;;;;;;;;;;;;;;;;;;;;/rC:-1.711,-.4772,-.3736;-2.3954,.8304,-.7394;-2.1596,-.4808,1.089;-3.1899,.0011,.1677;-2.7578,.9807,-1.7604;-1.8534,1.6936,-.3095;-1.6027,.2644,1.6825;-2.3217,-1.4369,1.5955;-1.7781,-1.3636,-1.0036;-4.096,-.5416,-.1043;.2264,-.1192,-.2613;.6363,1.1558,-.0928;.9423,-1.2426,-.1741;1.9621,1.1303,.6278;.3847,1.9767,-.7695;2.445,-1.0418,-.2871;.5519,-2.2156,.1362;1.8459,.7653,1.6668;2.4473,2.1153,.654;2.8451,-1.3503,-1.2685;2.9045,-1.7077,.4729;2.8615,.2856,-.0912; Gaussian 16 GINC-N7362 ZW519 D-TS-BCB-cyclohexadiene-O-2-fo_tight_redo ES64L-G16RevC.02 60 C1[X(C9H12O)] UwB97XD def2SVP Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk UwB97XD/def2SVP Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 124.0957 AuxInfo=1/0/N:1;2;3;4;11;12;13;14;16;22;5;6;7;8;9;10;15;17;18;19;20;21/rA:22nC0C0C0C0H0H0H0H0H0H0C0C0C0C0H0C0H0H0H0H0H0O0/rB:;;;;;;;;;;;;;;;;;;;;;/rC:-1.711,-.4772,-.3736;-2.3954,.8304,-.7394;-2.1596,-.4808,1.089;-3.1899,.0011,.1677;-2.7578,.9807,-1.7604;-1.8534,1.6936,-.3095;-1.6027,.2643,1.6825;-2.3217,-1.4369,1.5955;-1.7781,-1.3636,-1.0036;-4.096,-.5416,-.1043;.2264,-.1192,-.2613;.6363,1.1558,-.0929;.9423,-1.2426,-.1741;1.9622,1.1303,.6278;.3847,1.9767,-.7695;2.445,-1.0418,-.2871;.5519,-2.2156,.1362;1.8459,.7653,1.6668;2.4473,2.1153,.654;2.8451,-1.3503,-1.2685;2.9045,-1.7077,.4729;2.8615,.2856,-.0912; D-TS-BCB-cyclohexadiene-O-2-fo_tight_redo 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 12 12 12 12 1 1 1 1 1 1 12 12 12 12 1 12 1 1 1 1 1 16 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 0 0 0 0 1 1 1 1 1 1 0 0 0 0 1 0 1 1 1 1 1 0 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 5.6000000 (Enter /u/local/apps/gaussian/G16_C02/g16_avx2/l101.exe) Structure from the checkpoint file: "/work/9545132.1.houk_pod_xgold.q/Gau-28950.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 1 1 1 1 1 2 2 2 3 3 3 4 11 11 12 12 13 13 14 14 14 16 16 16 2 3 4 9 11 4 5 6 4 7 8 10 12 13 14 15 16 17 18 19 22 20 21 22 1.5205 1.5298 1.6459 1.0895 1.9734 1.4634 1.0938 1.1062 1.4637 1.1035 1.094 1.0906 1.3498 1.335 1.5092 1.0932 1.5202 1.0934 1.1073 1.0983 1.4281 1.1038 1.1101 1.4049 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 2 2 2 3 3 4 4 9 1 1 4 4 5 1 1 4 4 7 1 2 2 3 1 1 12 11 11 14 11 11 16 12 12 12 18 18 19 13 13 13 20 20 21 14 1 1 1 1 1 1 1 1 2 2 2 2 2 3 3 3 3 3 4 4 4 4 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 16 16 16 16 16 16 22 3 9 11 9 11 9 11 11 5 6 5 6 6 7 8 7 8 8 10 3 10 10 12 13 13 14 15 15 16 17 17 18 19 22 19 22 22 20 21 22 21 22 22 16 95.7418 122.1906 107.4333 122.1988 103.5298 111.7917 144.169 103.9418 119.464 110.9147 118.4619 117.8647 114.6972 111.3828 119.2194 118.1273 118.3481 114.5761 121.3295 101.2194 125.3383 125.3074 118.4656 112.1802 128.5981 108.0863 124.204 120.6938 114.4597 125.1614 119.4477 111.1854 112.6021 108.8319 108.639 110.0903 105.3254 112.7933 106.2062 114.0471 106.9192 106.298 110.3967 116.2561 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 3 3 9 9 11 11 2 2 9 9 11 11 9 11 2 2 3 3 4 4 9 9 5 5 6 6 7 7 8 8 1 1 13 13 1 1 12 12 11 11 11 15 15 15 11 11 11 17 17 17 12 18 19 13 20 21 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 11 11 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 16 16 16 2 2 2 2 2 2 3 3 3 3 3 3 4 4 11 11 11 11 11 11 11 11 4 4 4 4 4 4 4 4 12 12 12 12 13 13 13 13 14 14 14 14 14 14 16 16 16 16 16 16 22 22 22 22 22 22 5 6 5 6 5 6 7 8 7 8 7 8 10 10 12 13 12 13 12 13 12 13 3 10 3 10 2 10 2 10 14 15 14 15 16 17 16 17 18 19 22 18 19 22 20 21 22 20 21 22 16 16 16 14 14 14 -149.4938 73.6504 -15.3774 -152.2332 104.3638 -32.492 -73.6622 149.3869 152.2267 15.2759 35.8432 -101.1076 -0.0588 -175.5934 19.963 -169.1426 -80.6058 90.2885 -33.5186 137.3757 150.7531 -38.3525 153.7277 4.078 -60.7653 149.585 61.3302 -149.0073 -153.1555 -3.4929 152.1053 -57.2891 -17.0873 133.5183 171.595 -19.5709 -18.659 150.1751 -67.559 170.2572 53.8684 140.6091 18.4253 -97.9635 -104.573 138.6272 16.816 85.9019 -30.8979 -152.7091 -57.6742 64.4195 -178.6383 21.4943 146.4158 -97.9765 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically Berny optimization. saddle point Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. -0.02807 0.00166 0.00271 0.00638 0.00871 0.01189 0.01294 0.01468 0.01519 0.01621 0.02089 0.02501 0.02914 0.03018 0.03335 0.03413 0.03840 0.04160 0.05102 0.05509 0.05703 0.05907 0.06399 0.06810 0.07540 0.08441 0.09031 0.09400 0.10128 0.10574 0.10704 0.10809 0.11482 0.13927 0.15344 0.16735 0.19777 0.20741 0.21515 0.21998 0.25979 0.27698 0.29486 0.30663 0.30892 0.31730 0.32771 0.33173 0.33848 0.33998 0.35235 0.35925 0.36062 0.36132 0.36166 0.36331 0.36826 0.37115 0.54528 0.58622 R5 R3 D3 D7 D10 1 0.83711 -0.25662 0.13656 0.13457 -0.13373 D2 A10 A14 A25 A3 Angle between quadratic step and forces= 90.00 degrees. 1 2 0.00000107 0.00000000 0.00000000 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 2.87340 2.89091 3.11023 2.05891 3.72915 2.76549 2.06695 2.09047 2.76608 2.08532 2.06740 2.06098 2.55074 2.52284 2.85204 2.06593 2.87278 2.06619 2.09253 2.07546 2.69864 2.08591 2.09770 2.65497 1.67101 2.13263 1.87506 2.13277 1.80694 1.95113 2.51622 1.81413 2.08504 1.93583 2.06755 2.05713 2.00184 1.94400 2.08077 2.06171 2.06556 1.99973 2.11760 1.76661 2.18757 2.18703 2.06762 1.95791 2.24446 1.88646 2.16777 2.10650 1.99770 2.18448 2.08476 1.94055 1.96528 1.89947 1.89611 1.92144 1.83828 1.96862 1.85365 1.99050 1.86609 1.85525 1.92679 2.02905 -2.60916 1.28544 -0.26839 -2.65697 1.82149 -0.56709 -1.28565 2.60729 2.65686 0.26661 0.62558 -1.76466 -0.00103 -3.06468 0.34842 -2.95210 -1.40684 1.57583 -0.58501 2.39766 2.63114 -0.66938 2.68305 0.07117 -1.06055 2.61075 1.07041 -2.60067 -2.67307 -0.06096 2.65474 -0.99988 -0.29823 2.33033 2.99490 -0.34158 -0.32566 2.62105 -1.17913 2.97155 0.94018 2.45409 0.32158 -1.70979 -1.82514 2.41950 0.29349 1.49927 -0.53927 -2.66528 -1.00660 1.12433 -3.11783 0.37515 2.55544 -1.71001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 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-0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 2.87340 2.89091 3.11023 2.05891 3.72915 2.76549 2.06695 2.09047 2.76608 2.08532 2.06740 2.06098 2.55074 2.52284 2.85204 2.06593 2.87278 2.06619 2.09253 2.07546 2.69864 2.08591 2.09770 2.65497 1.67101 2.13263 1.87506 2.13277 1.80694 1.95113 2.51622 1.81413 2.08504 1.93583 2.06755 2.05713 2.00184 1.94400 2.08077 2.06171 2.06556 1.99973 2.11760 1.76661 2.18757 2.18703 2.06762 1.95791 2.24446 1.88646 2.16777 2.10650 1.99770 2.18448 2.08476 1.94055 1.96528 1.89947 1.89611 1.92144 1.83828 1.96862 1.85365 1.99050 1.86609 1.85525 1.92679 2.02905 -2.60916 1.28544 -0.26839 -2.65697 1.82149 -0.56709 -1.28565 2.60729 2.65686 0.26661 0.62558 -1.76466 -0.00103 -3.06468 0.34842 -2.95209 -1.40684 1.57583 -0.58501 2.39766 2.63114 -0.66938 2.68305 0.07117 -1.06055 2.61075 1.07041 -2.60067 -2.67307 -0.06096 2.65474 -0.99988 -0.29823 2.33033 2.99490 -0.34158 -0.32566 2.62105 -1.17913 2.97155 0.94018 2.45409 0.32158 -1.70979 -1.82514 2.41950 0.29349 1.49927 -0.53927 -2.66528 -1.00660 1.12433 -3.11783 0.37515 2.55544 -1.71001 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000000 0.000000 0.000004 0.000001 0.000015 0.000010 0.000060 0.000040 YES YES YES YES -3.130291e-14 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 1 1 1 1 1 2 2 2 3 3 3 4 11 11 12 12 13 13 14 14 14 16 16 16 2 3 4 9 11 4 5 6 4 7 8 10 12 13 14 15 16 17 18 19 22 20 21 22 1.5205 1.5298 1.6459 1.0895 1.9734 1.4634 1.0938 1.1062 1.4637 1.1035 1.094 1.0906 1.3498 1.335 1.5092 1.0932 1.5202 1.0934 1.1073 1.0983 1.4281 1.1038 1.1101 1.4049 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 2 2 2 3 3 4 4 9 1 1 4 4 5 1 1 4 4 7 1 2 2 3 1 1 12 11 11 14 11 11 16 12 12 12 18 18 19 13 13 13 20 20 21 14 1 1 1 1 1 1 1 1 2 2 2 2 2 3 3 3 3 3 4 4 4 4 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 16 16 16 16 16 16 22 3 9 11 9 11 9 11 11 5 6 5 6 6 7 8 7 8 8 10 3 10 10 12 13 13 14 15 15 16 17 17 18 19 22 19 22 22 20 21 22 21 22 22 16 95.7418 122.1906 107.4333 122.1988 103.5298 111.7917 144.169 103.9418 119.464 110.9147 118.4619 117.8647 114.6972 111.3828 119.2194 118.1273 118.3481 114.5761 121.3295 101.2194 125.3383 125.3074 118.4656 112.1802 128.5981 108.0863 124.204 120.6938 114.4597 125.1614 119.4477 111.1854 112.6021 108.8319 108.639 110.0903 105.3254 112.7933 106.2062 114.0471 106.9192 106.298 110.3967 116.2561 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 3 3 9 9 11 11 2 2 9 9 11 11 9 11 2 2 3 3 4 4 9 9 5 5 6 6 7 7 8 8 1 1 13 13 1 1 12 12 11 11 11 15 15 15 11 11 11 17 17 17 12 18 19 13 20 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 11 11 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 16 16 2 2 2 2 2 2 3 3 3 3 3 3 4 4 11 11 11 11 11 11 11 11 4 4 4 4 4 4 4 4 12 12 12 12 13 13 13 13 14 14 14 14 14 14 16 16 16 16 16 16 22 22 22 22 22 5 6 5 6 5 6 7 8 7 8 7 8 10 10 12 13 12 13 12 13 12 13 3 10 3 10 2 10 2 10 14 15 14 15 16 17 16 17 18 19 22 18 19 22 20 21 22 20 21 22 16 16 16 14 14 -149.4938 73.6504 -15.3774 -152.2332 104.3638 -32.492 -73.6622 149.3869 152.2267 15.2759 35.8432 -101.1076 -0.0588 -175.5934 19.963 -169.1426 -80.6058 90.2885 -33.5186 137.3757 150.7531 -38.3525 153.7277 4.078 -60.7653 149.585 61.3302 -149.0073 -153.1555 -3.4929 152.1053 -57.2891 -17.0873 133.5183 171.595 -19.5709 -18.659 150.1751 -67.559 170.2572 53.8684 140.6091 18.4253 -97.9635 -104.573 138.6272 16.816 85.9019 -30.8979 -152.7091 -57.6742 64.4195 -178.6383 21.4943 146.4158 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 210 A 200 A 200 334 210 37 37 513.5999844814 22 22 22 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0132156332 0.000000 1.520536 0.000000 1.529804 2.262248 0.000000 1.645861 1.463436 1.463746 0.000000 2.268151 1.093783 3.257717 2.205378 0.000000 2.176395 1.106232 2.603417 2.208777 1.852356 0.000000 2.188381 2.610417 1.103504 2.209805 3.701462 2.464501 0.000000 2.274021 3.255387 1.094020 2.204582 4.158931 3.694380 1.849000 0.000000 1.089529 2.294393 2.302970 2.286336 2.651034 3.135840 3.145789 2.656359 0.000000 2.401038 2.275399 2.275375 1.090624 2.617342 3.172929 3.171567 2.615180 2.618635 0.000000 1.973381 2.829168 2.765335 3.445223 3.516023 2.759320 2.696490 3.417151 2.473329 4.345834 0.000000 2.873209 3.116972 3.448556 4.005161 3.785706 2.556323 2.993291 4.280479 3.606360 5.027544 1.349791 0.000000 2.768700 3.969564 3.434796 4.328846 4.598935 4.056548 3.492181 3.717971 2.846601 5.087359 1.335027 2.419218 0.000000 4.132644 4.576864 4.449414 5.294382 5.291873 3.969132 3.817108 5.087074 4.782270 6.327119 2.316159 1.509236 2.704457 0.000000 3.251209 3.007336 3.995883 4.190368 3.442262 2.302297 3.590869 4.956884 3.986191 5.182745 2.162446 1.093245 3.321104 2.270997 0.000000 4.195026 5.209524 4.838438 5.748583 5.773208 5.094958 4.687121 5.140190 4.295456 6.562633 2.402914 2.852772 1.520210 2.405906 3.686344 0.000000 2.898701 4.327964 3.356977 4.349195 4.976678 4.611474 3.630892 3.315617 2.730170 4.946022 2.158471 3.380219 1.093379 3.664119 4.292326 2.267346 0.000000 4.284660 4.876767 4.234490 5.309502 5.743355 4.295605 3.484845 4.714214 4.979575 6.336495 2.668823 2.170681 2.870065 1.107320 3.088428 2.728037 3.592066 0.000000 5.006832 5.200463 5.305912 6.040251 5.848943 4.427428 4.570147 6.020618 5.718732 7.102747 3.280720 2.181315 3.771801 1.098287 2.510025 3.294392 4.755782 1.791583 0.000000 4.724495 5.700725 5.600045 6.348989 6.088328 5.679817 5.576585 5.908089 4.630727 7.084344 3.063926 3.541370 2.197640 3.244896 4.167961 1.103817 2.825011 3.753686 3.983091 0.000000 4.851142 6.000081 5.246918 6.336803 6.654096 5.900713 5.066274 5.352294 4.921916 7.120437 3.199190 3.696514 2.117834 2.994383 4.633382 1.110057 2.430299 2.943055 3.854467 1.778713 0.000000 4.644260 5.324682 5.214557 6.063605 5.903051 4.925444 4.803682 5.716411 5.007766 7.006513 2.671425 2.389258 2.454701 1.428058 3.074857 1.404949 3.412048 2.086115 2.018577 2.015617 2.072001 0.000000 C9H12O C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 124.0957 AuxInfo=1/0/N:1;2;3;4;11;12;13;14;16;22;5;6;7;8;9;10;15;17;18;19;20;21/rA:22nC0C0C0C0H0H0H0H0H0H0C0C0C0C0H0C0H0H0H0H0H0O0/rB:;;;;;;;;;;;;;;;;;;;;;/rC:-1.711,-.4772,-.3735;-2.3954,.8303,-.7394;-2.1596,-.4809,1.089;-3.1899,.001,.1677;-2.7578,.9806,-1.7604;-1.8534,1.6936,-.3095;-1.6027,.2643,1.6825;-2.3217,-1.4369,1.5955;-1.778,-1.3636,-1.0036;-4.096,-.5416,-.1043;.2264,-.1192,-.2613;.6363,1.1558,-.0928;.9423,-1.2426,-.1741;1.9621,1.1303,.6278;.3847,1.9767,-.7695;2.445,-1.0418,-.2871;.5519,-2.2156,.1362;1.8459,.7653,1.6668;2.4473,2.1153,.654;2.8451,-1.3503,-1.2685;2.9046,-1.7077,.4729;2.8615,.2856,-.0912; 3.3606939 0.7679168 0.7038885 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. One-electron integral symmetry used in STVInt 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= 210 210 210 210 210 MxSgAt= 22 MxSgA2= 22. 1 open 1 1 1 -424.727042587562 -424.727042588 1 0.0000 4.201267317177e+02 -2.012349952722e+03 6.539094095690e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221131798 LenY= 3221087257 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. 0.0000 Using compressed storage, NAtomX= 22. Will process 23 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: UHF open shell wavefunction. IDoAtm=1111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. 6578 words used for storage of precomputed grid. Keep R1 and R2 ints in memory in canonical form, NReq=824575280. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 20100 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. MDV= 3221225472 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 0. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 66 vectors produced by pass 0 Test12= 1.75D-14 1.45D-09 XBig12= 2.43D+02 8.75D+00. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 1.75D-14 1.45D-09 XBig12= 2.66D+01 4.65D-01. 66 vectors produced by pass 2 Test12= 1.75D-14 1.45D-09 XBig12= 7.67D-01 6.95D-02. 66 vectors produced by pass 3 Test12= 1.75D-14 1.45D-09 XBig12= 8.36D-03 8.12D-03. 66 vectors produced by pass 4 Test12= 1.75D-14 1.45D-09 XBig12= 6.00D-05 6.15D-04. 66 vectors produced by pass 5 Test12= 1.75D-14 1.45D-09 XBig12= 3.20D-07 4.02D-05. 62 vectors produced by pass 6 Test12= 1.75D-14 1.45D-09 XBig12= 1.71D-09 2.93D-06. 16 vectors produced by pass 7 Test12= 1.75D-14 1.45D-09 XBig12= 1.15D-11 6.88D-07. 3 vectors produced by pass 8 Test12= 1.75D-14 1.45D-09 XBig12= 7.44D-14 4.75D-08. 2 vectors produced by pass 9 Test12= 1.75D-14 1.45D-09 XBig12= 3.12D-15 2.03D-08. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 479 with 69 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 118.88 Bohr**3. 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