Gaussian 16 GINC-N7364 ZW519 A-TS-cyclohexadiene-O-1-fo_tight_redo ES64L-G16RevC.02 26-Jun-2025 Gaussian 16 7-Dec-2021 ES64L-G16RevC.02 20 20 31 31 172 (5D, 7F) def2SVP 54 54 54 54 C1[X(C7H12O)] C1[X(C7H12O)] C1[X(C7H12O)] C1[X(C7H12O)] UwB97XD def2SVP Freq #p opt=(calcall,ts,noeigen,tight) freq uwb97xd guess=(mix,always) def2svp Int=UltraFine 100.0743 0 1 AuxInfo=1/0/N:1;4;9;10;11;12;15;20;2;3;5;6;7;8;13;14;16;17;18;19/rA:20nC0H0H0C0H0H0H0H0C0C0C0C0H0H0C0H0H0H0H0O0/rB:;;;;;;;;;;;;;;;;;;;/rC:2.0955,.003,.0551;2.0931,-.8617,.7204;2.0944,1.0075,.486;4.0035,.0097,.021;4.3076,.8456,-.6207;4.3353,.145,1.0577;4.3177,-.9583,-.3882;2.0809,-.1428,-1.0283;.2091,.0456,.0131;-.4685,1.2413,.0316;-.4497,-1.1554,-.1661;-1.9407,1.1689,-.273;.0136,2.1904,.2839;.034,-2.1066,-.3987;-2.502,-.1137,.3414;-2.1239,1.1646,-1.364;-2.4886,2.0311,.1373;-2.4541,-.0411,1.4435;-3.5479,-.2846,.0517;-1.7932,-1.2732,-.0649; /u/local/apps/gaussian/G16_C02/g16_avx2/g16 /u/local/apps/gaussian/G16_C02/g16_avx2/l1.exe "/work/9630251.1.houk_pod_xgold.q/Gau-9754.inp" -scrdir="/work/9630251.1.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 A-TS-cyclohexadiene-O-1-fo_tight_redo 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 12 1 1 12 1 1 1 1 12 12 12 12 1 1 12 1 1 1 1 16 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 0 1 1 0 1 1 1 1 0 0 0 0 1 1 0 1 1 1 1 0 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /u/local/apps/gaussian/G16_C02/g16_avx2/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 1 1 1 1 1 4 4 4 9 9 10 10 11 11 12 12 12 15 15 15 2 3 4 8 9 5 6 7 10 11 12 13 14 20 15 16 17 18 19 20 1.091 1.093 1.9083 1.0933 1.8874 1.0968 1.0969 1.0969 1.3745 1.3815 1.5051 1.094 1.0921 1.3524 1.5289 1.1064 1.1008 1.1055 1.0986 1.4183 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 2 2 2 2 3 3 3 4 8 1 1 1 5 5 6 1 1 10 9 9 12 9 9 14 10 10 10 15 15 16 12 12 12 18 18 19 11 1 1 1 1 1 1 1 1 1 4 4 4 4 4 4 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 15 15 15 15 15 15 20 3 4 8 9 4 8 9 8 9 5 6 7 6 7 7 10 11 11 12 13 13 14 20 20 15 16 17 16 17 17 18 19 20 19 20 20 15 119.2094 90.9126 119.9034 91.6734 90.2811 120.8779 89.2518 89.7818 88.1398 106.875 106.6189 106.8525 112.0313 112.0155 112.0167 120.803 117.3782 121.5303 115.9506 122.7189 121.2993 125.0005 122.6632 112.336 108.5525 111.2021 111.9455 109.4049 108.9422 106.745 109.2413 111.9615 112.7844 108.3184 108.5154 105.8501 116.5295 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 A38 A39 4 4 1 1 9 9 2 2 -1 -2 182.586 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 180.9107 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 2 2 2 3 3 3 8 8 8 2 2 3 3 8 8 1 1 11 11 1 1 10 10 9 9 9 13 13 13 9 14 10 10 10 16 16 16 17 17 17 12 18 19 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 9 9 9 9 9 9 9 9 10 10 10 10 10 10 11 11 12 12 12 12 12 12 12 12 12 15 15 15 4 4 4 4 4 4 4 4 4 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 12 12 20 20 15 15 15 15 15 15 15 15 15 20 20 20 5 6 7 5 6 7 5 6 7 10 11 10 11 10 11 12 13 12 13 14 20 14 20 15 16 17 15 16 17 15 15 18 19 20 18 19 20 18 19 20 11 11 11 -179.7426 -59.7678 60.1784 -60.5237 59.4512 179.3974 60.3536 -179.6716 -59.7253 140.7865 -45.2902 21.5858 -164.4909 -99.3414 74.5819 168.5557 -13.4536 -5.1126 172.8781 -7.387 172.4379 166.4893 -13.6858 36.7903 -83.6134 157.0807 -141.2313 98.365 -20.9409 -4.7782 175.0667 66.8357 -173.1848 -53.9234 -171.6521 -51.6726 67.5888 -55.3025 64.677 -176.0616 39.0289 -82.1439 161.7754 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 180 A 172 A 284 180 364.2591193751 20 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt Berny optimization. saddle point Step number 3 out of a maximum of 112 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. -0.13676 0.00019 0.00150 0.00246 0.00519 0.00900 0.01079 0.01410 0.02052 0.02842 0.03131 0.03742 0.04181 0.04189 0.04343 0.04666 0.05262 0.05596 0.06069 0.06180 0.07139 0.08528 0.08788 0.08911 0.09838 0.10212 0.10776 0.10961 0.11354 0.11603 0.12209 0.12364 0.14494 0.17811 0.19966 0.22318 0.26594 0.28869 0.30895 0.32899 0.33732 0.34269 0.35104 0.35181 0.35398 0.35511 0.35564 0.35830 0.35871 0.36228 0.36476 0.38055 0.41919 0.48983 1.942890293e-16 0.00000000e+00 Linear search 1 2 0.00001346 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 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 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 2.06173 2.06550 3.60610 2.06594 3.56675 2.07267 2.07283 2.07281 2.59741 2.61069 2.84423 2.06743 2.06384 2.55574 2.88917 2.09076 2.08025 2.08918 2.07611 2.68028 2.08063 1.58671 2.09267 1.60000 1.57568 2.10973 1.55764 1.56704 1.53841 1.86531 1.86094 1.86486 1.95531 1.95505 1.95506 2.10826 2.04880 2.12110 2.02372 2.14184 2.11709 2.18169 2.14088 1.96062 1.89459 1.94085 1.95382 1.90947 1.90140 1.86305 1.90662 1.95410 1.96845 1.89051 1.89396 1.84744 2.03382 3.18671 3.15734 -3.13712 -1.04313 1.05033 -1.05632 1.03766 3.13113 1.05340 -3.13581 -1.04234 2.45924 -0.78834 0.37876 -2.86881 -1.73183 1.30378 2.94192 -0.23472 -0.08925 3.01729 -0.12901 3.00954 2.90578 -0.23887 0.64215 -1.45929 2.74161 -2.46494 1.71681 -0.36547 -0.08339 3.05550 1.16647 -3.02268 -0.94117 -2.99593 -0.90189 1.17962 -0.96524 1.12879 -3.07288 0.68119 -1.43367 2.82353 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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 0.00003 0.00003 0.00003 0.00003 0.00003 0.00003 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00003 0.00003 0.00003 0.00003 0.00003 0.00003 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 2.06173 2.06550 3.60610 2.06594 3.56675 2.07267 2.07283 2.07281 2.59741 2.61069 2.84423 2.06743 2.06384 2.55574 2.88917 2.09076 2.08025 2.08918 2.07611 2.68028 2.08063 1.58671 2.09267 1.60000 1.57568 2.10973 1.55763 1.56704 1.53841 1.86531 1.86094 1.86486 1.95531 1.95505 1.95506 2.10826 2.04880 2.12110 2.02372 2.14184 2.11709 2.18169 2.14088 1.96062 1.89459 1.94085 1.95382 1.90947 1.90140 1.86305 1.90662 1.95410 1.96845 1.89051 1.89396 1.84744 2.03382 3.18671 3.15734 -3.13712 -1.04313 1.05033 -1.05632 1.03766 3.13113 1.05340 -3.13580 -1.04234 2.45927 -0.78831 0.37879 -2.86878 -1.73180 1.30381 2.94192 -0.23472 -0.08925 3.01729 -0.12900 3.00954 2.90578 -0.23887 0.64214 -1.45929 2.74161 -2.46494 1.71681 -0.36547 -0.08339 3.05550 1.16647 -3.02268 -0.94117 -2.99593 -0.90189 1.17962 -0.96524 1.12880 -3.07288 0.68119 -1.43367 2.82353 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000000 0.000000 0.000045 0.000013 0.000015 0.000010 0.000060 0.000040 YES YES YES YES -5.721608e-13 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 1 1 1 1 1 4 4 4 9 9 10 10 11 11 12 12 12 15 15 15 2 3 4 8 9 5 6 7 10 11 12 13 14 20 15 16 17 18 19 20 1.091 1.093 1.9083 1.0933 1.8874 1.0968 1.0969 1.0969 1.3745 1.3815 1.5051 1.094 1.0921 1.3524 1.5289 1.1064 1.1008 1.1055 1.0986 1.4183 -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 2 2 2 2 3 3 3 4 8 1 1 1 5 5 6 1 1 10 9 9 12 9 9 14 10 10 10 15 15 16 12 12 12 18 18 19 11 1 1 1 1 1 1 1 1 1 4 4 4 4 4 4 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 15 15 15 15 15 15 20 3 4 8 9 4 8 9 8 9 5 6 7 6 7 7 10 11 11 12 13 13 14 20 20 15 16 17 16 17 17 18 19 20 19 20 20 15 119.2111 90.912 119.9009 91.6731 90.2798 120.8785 89.2459 89.785 88.1445 106.8741 106.6239 106.8485 112.0308 112.016 112.0167 120.7945 117.3874 121.53 115.9504 122.7183 121.3001 125.0014 122.6632 112.3352 108.552 111.2024 111.9456 109.4048 108.9424 106.745 109.2412 111.9616 112.7841 108.3184 108.5156 105.8503 116.5295 -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 A38 4 1 9 2 -1 182.5851 -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 2 2 2 3 3 3 8 8 8 2 2 3 3 8 8 1 1 11 11 1 1 10 10 9 9 9 13 13 13 9 14 10 10 10 16 16 16 17 17 17 12 18 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 9 9 9 9 9 9 9 9 10 10 10 10 10 10 11 11 12 12 12 12 12 12 12 12 12 15 15 4 4 4 4 4 4 4 4 4 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 12 12 20 20 15 15 15 15 15 15 15 15 15 20 20 5 6 7 5 6 7 5 6 7 10 11 10 11 10 11 12 13 12 13 14 20 14 20 15 16 17 15 16 17 15 15 18 19 20 18 19 20 18 19 20 11 11 -179.7435 -59.7671 60.1796 -60.5229 59.4536 179.4003 60.3551 -179.6685 -59.7218 140.9038 -45.1685 21.7015 -164.3708 -99.2264 74.7013 168.5597 -13.4485 -5.1137 172.8781 -7.3915 172.4337 166.4887 -13.686 36.7922 -83.6112 157.0827 -141.2304 98.3661 -20.94 -4.7777 175.0675 66.8339 -173.1866 -53.9251 -171.6539 -51.6745 67.587 -55.3043 64.6752 -176.0633 39.0294 -82.1431 -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 -0.0101783672 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 100.0743 AuxInfo=1/0/N:1;4;9;10;11;12;15;20;2;3;5;6;7;8;13;14;16;17;18;19/rA:20nC0H0H0C0H0H0H0H0C0C0C0C0H0H0C0H0H0H0H0O0/rB:;;;;;;;;;;;;;;;;;;;/rC:2.0956,.003,.0551;2.0931,-.8617,.7204;2.0944,1.0075,.486;4.0035,.0097,.021;4.3076,.8456,-.6207;4.3353,.145,1.0578;4.3176,-.9583,-.3882;2.0809,-.1428,-1.0283;.2091,.0456,.0131;-.4685,1.2414,.0316;-.4497,-1.1554,-.1661;-1.9407,1.1689,-.273;.0136,2.1904,.2839;.034,-2.1066,-.3987;-2.502,-.1137,.3414;-2.1239,1.1646,-1.3641;-2.4886,2.031,.1373;-2.4541,-.0411,1.4435;-3.5479,-.2846,.0517;-1.7932,-1.2732,-.0649; 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4.7810657 0.9509402 0.8201546 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 180 180 180 180 180 MxSgAt= 20 MxSgA2= 20. 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= 180 180 180 180 180 MxSgAt= 20 MxSgA2= 20. 1 0.9883 Using compressed storage, NAtomX= 20. Will process 21 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: UHF open shell wavefunction. IDoAtm=11111111111111111111 Direct CPHF calculation. Differentiating once with respect to 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. 6010 words used for storage of precomputed grid. Keep R1 and R2 ints in memory in canonical form, NReq=457429388. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 14878 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. MDV= 3221225472 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 0. There are 63 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 60 vectors produced by pass 0 Test12= 1.39D-14 1.59D-09 XBig12= 1.18D+02 5.15D+00. AX will form 60 AO Fock derivatives at one time. 60 vectors produced by pass 1 Test12= 1.39D-14 1.59D-09 XBig12= 7.63D+00 5.82D-01. 60 vectors produced by pass 2 Test12= 1.39D-14 1.59D-09 XBig12= 2.93D-01 1.17D-01. 60 vectors produced by pass 3 Test12= 1.39D-14 1.59D-09 XBig12= 4.83D-03 1.05D-02. 60 vectors produced by pass 4 Test12= 1.39D-14 1.59D-09 XBig12= 4.83D-05 8.77D-04. 60 vectors produced by pass 5 Test12= 1.39D-14 1.59D-09 XBig12= 4.51D-07 6.54D-05. 60 vectors produced by pass 6 Test12= 1.39D-14 1.59D-09 XBig12= 4.25D-09 5.50D-06. 25 vectors produced by pass 7 Test12= 1.39D-14 1.59D-09 XBig12= 3.39D-11 5.31D-07. 4 vectors produced by pass 8 Test12= 1.39D-14 1.59D-09 XBig12= 2.25D-13 3.69D-08. 2 vectors produced by pass 9 Test12= 1.39D-14 1.59D-09 XBig12= 1.58D-15 3.35D-09. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 451 with 63 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 96.28 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 147.500 -4.142 83.177 0.424 1.854 58.175 120.344 -1.164 94.906 0.764 3.681 67.130 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 C H H C H H H H C C C C H H C H H H H O 13 1 1 13 1 1 1 1 13 13 13 13 1 1 13 1 1 1 1 17 0.05413 0.02057 0.02271 0.36676 -0.00565 -0.00527 -0.00550 0.02452 0.52556 -0.11798 -0.09459 0.04387 0.01153 0.00982 -0.00870 -0.01127 -0.00148 -0.00237 -0.00104 -0.04175 30.42870 45.96774 50.75198 206.15438 -12.63063 -11.77152 -12.29591 54.79147 295.41600 -66.31709 -53.17082 24.65757 25.77020 21.95757 -4.89202 -25.18748 -3.30963 -5.28837 -2.32165 12.65496 10.85772 16.40243 18.10957 73.56101 -4.50692 -4.20037 -4.38749 19.55096 105.41177 -23.66359 -18.97267 8.79844 9.19545 7.83501 -1.74559 -8.98752 -1.18096 -1.88702 -0.82842 4.51561 10.14992 15.33319 16.92904 68.76570 -4.21312 -3.92656 -4.10147 18.27647 98.54017 -22.12100 -17.73588 8.22488 8.59601 7.32426 -1.63180 -8.40164 -1.10397 -1.76401 -0.77442 4.22124 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 -0.141847 0.004444 0.005169 0.579324 0.000527 0.001562 0.000790 0.005871 0.414505 0.276013 0.301719 0.025942 0.020533 0.022526 0.008136 -0.002038 -0.005398 0.002582 -0.004677 0.336915 0.067049 -0.003157 -0.003430 -0.289758 0.008982 -0.035526 0.024666 -0.004867 -0.391779 0.330785 0.309959 -0.014166 -0.014680 -0.017902 -0.020408 0.000248 0.002611 -0.000674 0.001575 0.216577 0.074798 -0.001288 -0.001739 -0.289566 -0.009510 0.033963 -0.025456 -0.001004 -0.022727 -0.606799 -0.611678 -0.011777 -0.005854 -0.004624 0.012272 0.001790 0.002787 -0.001908 0.003103 -0.553492 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 -0.003052 -0.001042 0.000459 0.002726 0.016431 0.002888 -0.019264 -0.001544 -0.012844 -0.054099 0.039764 0.000011 -0.041020 0.037557 -0.006191 -0.000946 0.002739 0.000140 0.002482 0.092059 0.006554 -0.002537 -0.001423 -0.011078 -0.012929 0.020930 -0.008587 0.001178 0.031171 0.209139 -0.108722 0.005322 -0.000215 0.005172 0.003603 -0.003610 0.000221 0.003570 -0.000010 -0.124580 0.001826 0.000107 0.000600 -0.000159 -0.035039 0.009246 0.026004 0.000455 -0.033033 0.100263 0.183987 -0.001709 -0.009622 -0.006702 -0.002016 0.001440 0.001651 -0.000127 0.000307 0.172380 0.9994 0.0148 -0.0303 -0.0207 0.9786 -0.2047 0.0266 0.2052 0.9784 -0.1421 0.0667 0.0754 -19.067 8.955 10.112 -6.804 3.195 3.608 -6.36 2.987 3.373 1 C 13 0.1888 0.9648 0.1833 0.3147 -0.2363 0.9193 0.9302 -0.1159 -0.3482 -0.0033 -0.0022 0.0055 -1.782 -1.165 2.947 -0.636 -0.416 1.052 -0.594 -0.389 0.983 2 H 1 -0.1053 0.9278 -0.358 0.1634 0.3713 0.914 0.9809 0.0377 -0.1907 -0.0037 -0.0018 0.0055 -1.981 -0.934 2.915 -0.707 -0.333 1.04 -0.661 -0.311 0.972 3 H 1 0.0054 0.7843 0.6204 0.0119 -0.6204 0.7842 0.9999 0.0031 -0.0127 -0.2899 -0.2896 0.5795 -38.897 -38.863 77.76 -13.879 -13.867 27.747 -12.975 -12.963 25.938 4 C 13 0.0069 0.6087 0.7934 0.9073 -0.3373 0.2509 0.4203 0.7181 -0.5546 -0.0365 -0.0092 0.0457 -19.477 -4.885 24.362 -6.95 -1.743 8.693 -6.497 -1.63 8.126 5 H 1 -0.0047 0.9917 -0.1283 0.9007 -0.0516 -0.4314 0.4345 0.1176 0.893 -0.0367 -0.0086 0.0454 -19.6 -4.603 24.204 -6.994 -1.643 8.637 -6.538 -1.536 8.074 6 H 1 0.0118 -0.388 0.9216 0.9049 0.3964 0.1553 -0.4255 0.8321 0.3558 -0.0365 -0.0091 0.0456 -19.482 -4.867 24.349 -6.952 -1.737 8.688 -6.499 -1.624 8.122 7 H 1 0.1524 0.977 -0.1494 -0.1279 0.1694 0.9772 0.98 -0.1298 0.1508 -0.0052 -0.0011 0.0063 -2.762 -0.576 3.339 -0.986 -0.206 1.191 -0.921 -0.192 1.114 8 H 1 0.0124 0.9961 0.0874 -0.0735 -0.0862 0.9936 0.9972 -0.0188 0.0721 -0.3948 -0.0222 0.417 -52.983 -2.974 55.958 -18.906 -1.061 19.967 -17.673 -0.992 18.665 9 C 13 -0.2214 -0.1095 0.969 0.7742 0.5845 0.243 -0.593 0.804 -0.0447 -0.6659 0.3008 0.3651 -89.36 40.365 48.995 -31.886 14.403 17.483 -29.807 13.464 16.343 10 C 13 0.118 -0.1896 0.9747 0.8971 -0.4006 -0.1865 0.4258 0.8964 0.1228 -0.6606 0.3066 0.3541 -88.65 41.138 47.512 -31.632 14.679 16.953 -29.57 13.722 15.848 11 C 13 -0.0681 0.8481 0.5254 -0.1193 -0.5298 0.8397 0.9905 -0.0055 0.1373 -0.0152 -0.0115 0.0267 -2.043 -1.537 3.58 -0.729 -0.548 1.277 -0.681 -0.513 1.194 12 C 13 0.5276 0.8223 0.2132 -0.1971 -0.1257 0.9723 0.8263 -0.555 0.0958 -0.0435 -0.0046 0.0481 -23.205 -2.437 25.641 -8.28 -0.869 9.149 -7.74 -0.813 8.553 13 H 1 -0.5027 0.8365 0.2183 0.0944 -0.1979 0.9757 0.8593 0.511 0.0205 -0.0422 -0.0028 0.045 -22.526 -1.475 24.001 -8.038 -0.526 8.564 -7.514 -0.492 8.006 14 H 1 0.1985 0.9794 0.037 0.8081 -0.1422 -0.5716 0.5545 -0.1434 0.8197 -0.0217 0.0067 0.0151 -2.917 0.896 2.021 -1.041 0.32 0.721 -0.973 0.299 0.674 15 C 13 0.8585 0.0166 0.5125 0.1739 0.9308 -0.3215 -0.4824 0.3651 0.7962 -0.0042 -4.0E-4 0.0046 -2.247 -0.228 2.474 -0.802 -0.081 0.883 -0.749 -0.076 0.825 16 H 1 0.9533 -0.3004 0.0315 -0.2137 -0.5968 0.7735 0.2135 0.7441 0.6331 -0.0063 0.0015 0.0048 -3.337 0.775 2.562 -1.191 0.276 0.914 -1.113 0.258 0.855 17 H 1 -0.4831 0.0556 0.8738 0.0167 0.9984 -0.0543 0.8754 0.0117 0.4833 -0.0039 -7.0E-4 0.0046 -2.075 -0.355 2.43 -0.741 -0.127 0.867 -0.692 -0.118 0.811 18 H 1 0.944 -0.3297 0.0128 0.3132 0.8832 -0.349 0.1038 0.3335 0.937 -0.0055 0.0023 0.0032 -2.958 1.245 1.713 -1.056 0.444 0.611 -0.987 0.415 0.571 19 H 1 8.98377683e-03 3.36736907e-01 6.50744899e-02 1.47500413e+02 -4.14248518e+00 8.31770678e+01 4.23528388e-01 1.85367564e+00 5.81747242e+01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 6 1 1 6 1 1 1 1 6 6 6 6 1 1 6 1 1 1 1 8 -0.000009943 -0.000000514 -0.000002374 0.000000631 -0.000000475 -0.000000961 0.000002361 0.000001116 0.000000132 0.000003910 0.000002616 0.000003972 -0.000000923 0.000000980 0.000000474 0.000003284 0.000000418 -0.000000723 -0.000003739 -0.000000079 0.000000133 0.000000838 0.000000111 -0.000000635 0.000007095 -0.000003061 -0.000001482 0.000000033 0.000002533 0.000001527 -0.000003534 -0.000000461 -0.000000251 -0.000000467 -0.000001357 0.000000234 0.000000546 0.000000098 -0.000000489 -0.000000852 0.000000542 -0.000000632 0.000001148 -0.000001303 -0.000000393 -0.000000346 -0.000000092 -0.000000148 0.000000392 -0.000000817 -0.000000239 0.000000176 -0.000000212 0.000000059 0.000000083 -0.000000170 0.000000323 -0.000000694 0.000000128 0.000001473 0.000009943 0.000002138 (Enter /u/local/apps/gaussian/G16_C02/g16_avx2/l716.exe) 0.9883 Using compressed storage, NAtomX= 20. Will process 21 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: UHF open shell wavefunction. IDoAtm=11111111111111111111 Direct CPHF calculation. Differentiating once with respect to 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. 6010 words used for storage of precomputed grid. Keep R1 and R2 ints in memory in canonical form, NReq=457429388. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 14878 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. MDV= 3221225472 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 0. There are 63 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 60 vectors produced by pass 0 Test12= 1.39D-14 1.59D-09 XBig12= 1.18D+02 5.15D+00. AX will form 60 AO Fock derivatives at one time. 60 vectors produced by pass 1 Test12= 1.39D-14 1.59D-09 XBig12= 7.63D+00 5.82D-01. 60 vectors produced by pass 2 Test12= 1.39D-14 1.59D-09 XBig12= 2.93D-01 1.17D-01. 60 vectors produced by pass 3 Test12= 1.39D-14 1.59D-09 XBig12= 4.83D-03 1.05D-02. 60 vectors produced by pass 4 Test12= 1.39D-14 1.59D-09 XBig12= 4.84D-05 8.77D-04. 60 vectors produced by pass 5 Test12= 1.39D-14 1.59D-09 XBig12= 4.51D-07 6.54D-05. 60 vectors produced by pass 6 Test12= 1.39D-14 1.59D-09 XBig12= 4.25D-09 5.50D-06. 25 vectors produced by pass 7 Test12= 1.39D-14 1.59D-09 XBig12= 3.39D-11 5.31D-07. 4 vectors produced by pass 8 Test12= 1.39D-14 1.59D-09 XBig12= 2.25D-13 3.68D-08. 2 vectors produced by pass 9 Test12= 1.39D-14 1.59D-09 XBig12= 1.58D-15 3.35D-09. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 451 with 63 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 96.28 Bohr**3. End of Minotr F.D. properties file 721 does not exist. open 1 1 1 -348.464302479481 -348.519792029006 -0.055489549524 -348.592559244812 -0.072767215806 -348.605298248843 -0.012739004031 -348.608457231001 -0.003158982158 -348.611080693439 -0.002623462439 -348.611572564017 -0.000491870578 -348.611680093240 -0.000107529223 -348.611697796697 -0.000017703457 -348.611700468100 -0.000002671402 -348.611701211305 -0.000000743205 -348.611701304557 -0.000000093252 -348.611701319808 -0.000000015251 -348.611701322953 -0.000000003145 -348.611701323873 -0.000000000920 -348.611701324109 -0.000000000236 -348.611701324161 -0.000000000052 -348.611701324169 -0.000000000008 -348.611701324171 -0.000000000002 -348.611701324 19 0.9883 3.448020774766e+02 -1.537345784379e+03 4.796832195783e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221155890 LenY= 3221123049 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. 0.9883 Using compressed storage, NAtomX= 20. Will process 21 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: UHF open shell wavefunction. IDoAtm=11111111111111111111 Direct CPHF calculation. Differentiating once with respect to 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. 6010 words used for storage of precomputed grid. Keep R1 and R2 ints in memory in canonical form, NReq=457429388. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 14878 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. MDV= 3221225472 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 0. There are 63 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 60 vectors produced by pass 0 Test12= 1.39D-14 1.59D-09 XBig12= 1.18D+02 5.15D+00. AX will form 60 AO Fock derivatives at one time. 60 vectors produced by pass 1 Test12= 1.39D-14 1.59D-09 XBig12= 7.63D+00 5.82D-01. 60 vectors produced by pass 2 Test12= 1.39D-14 1.59D-09 XBig12= 2.93D-01 1.17D-01. 60 vectors produced by pass 3 Test12= 1.39D-14 1.59D-09 XBig12= 4.83D-03 1.05D-02. 60 vectors produced by pass 4 Test12= 1.39D-14 1.59D-09 XBig12= 4.84D-05 8.77D-04. 60 vectors produced by pass 5 Test12= 1.39D-14 1.59D-09 XBig12= 4.51D-07 6.54D-05. 60 vectors produced by pass 6 Test12= 1.39D-14 1.59D-09 XBig12= 4.25D-09 5.50D-06. 25 vectors produced by pass 7 Test12= 1.39D-14 1.59D-09 XBig12= 3.39D-11 5.31D-07. 4 vectors produced by pass 8 Test12= 1.39D-14 1.59D-09 XBig12= 2.25D-13 3.69D-08. 2 vectors produced by pass 9 Test12= 1.39D-14 1.59D-09 XBig12= 1.58D-15 3.35D-09. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 451 with 63 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 96.28 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 147.498 -4.138 83.178 0.427 1.854 58.175 120.342 -1.158 94.906 0.768 3.681 67.130 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 C H H C H H H H C C C C H H C H H H H O 13 1 1 13 1 1 1 1 13 13 13 13 1 1 13 1 1 1 1 17 0.05414 0.02057 0.02272 0.36675 -0.00565 -0.00527 -0.00550 0.02451 0.52560 -0.11800 -0.09457 0.04387 0.01153 0.00982 -0.00871 -0.01127 -0.00148 -0.00237 -0.00104 -0.04174 30.42938 45.97138 50.76816 206.14665 -12.63062 -11.77079 -12.29480 54.77084 295.43494 -66.32551 -53.15783 24.65678 25.77114 21.95781 -4.89422 -25.18929 -3.30889 -5.28844 -2.32195 12.65229 10.85796 16.40373 18.11534 73.55825 -4.50692 -4.20011 -4.38709 19.54360 105.41853 -23.66659 -18.96803 8.79815 9.19578 7.83509 -1.74638 -8.98816 -1.18069 -1.88705 -0.82853 4.51465 10.15015 15.33440 16.93444 68.76312 -4.21312 -3.92631 -4.10110 18.26959 98.54649 -22.12381 -17.73154 8.22462 8.59633 7.32434 -1.63254 -8.40224 -1.10373 -1.76403 -0.77452 4.22035 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 -0.141848 0.004436 0.005172 0.579294 0.000527 0.001559 0.000795 0.005877 0.414532 0.276049 0.301691 0.025941 0.020522 0.022537 0.008135 -0.002039 -0.005397 0.002583 -0.004676 0.336917 0.067035 -0.003147 -0.003430 -0.289741 0.009131 -0.035562 0.024552 -0.004873 -0.391793 0.330814 0.309948 -0.014164 -0.014668 -0.017911 -0.020407 0.000249 0.002611 -0.000674 0.001574 0.216537 0.074813 -0.001289 -0.001742 -0.289553 -0.009658 0.034003 -0.025347 -0.001005 -0.022739 -0.606863 -0.611639 -0.011777 -0.005854 -0.004626 0.012272 0.001790 0.002787 -0.001909 0.003102 -0.553453 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 -0.003096 -0.001038 0.000464 0.002820 0.016460 0.002846 -0.019250 -0.001536 -0.012949 -0.054083 0.039785 0.000005 -0.041029 0.037548 -0.006198 -0.000946 0.002741 0.000139 0.002483 0.092070 0.006508 -0.002530 -0.001425 -0.010994 -0.012891 0.020931 -0.008626 0.001179 0.031153 0.209092 -0.108781 0.005316 -0.000217 0.005169 0.003603 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6 6 6 6 1 1 6 1 1 1 1 8 12.00000 1.00783 1.00783 12.00000 1.00783 1.00783 1.00783 1.00783 12.00000 12.00000 12.00000 12.00000 1.00783 1.00783 12.00000 1.00783 1.00783 1.00783 1.00783 15.99491 112.08882 377.47677 1897.84935 2200.48894 0.9999 -0.01416 -0.00104 0.01416 0.9999 0.0013 0.00102 -0.00132 1.0 asymmetric 1 0.22945 0.04564 0.03936 4.78107 0.95094 0.82015 446735.8 50.44 120.37 163.74 241.73 325.25 352.00 367.78 455.02 478.37 713.90 742.89 779.65 907.94 1019.16 1096.98 1102.41 1108.03 1248.03 1383.17 1401.64 1493.52 1535.02 1558.27 1637.12 1672.82 1695.20 1711.95 1741.51 1797.18 1858.26 1883.10 1898.78 1927.97 1950.04 2011.75 2067.90 2068.90 2086.15 2126.87 2141.40 2189.17 4355.35 4363.87 4371.99 4409.27 4484.34 4519.90 4584.48 4627.69 4630.13 4636.47 4672.02 4693.05 0.170153 0.179798 0.180742 0.135050 -348.441549 -348.431903 -348.430959 -348.476651 112.825 34.736 96.166 0.000 0.000 0.000 0.889 2.981 40.058 0.889 2.981 28.846 111.047 28.774 27.262 1 0.594 1.982 5.521 2 0.601 1.960 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0.127774e+01 0.106443 0.245093 9 0.125156e+01 0.097451 0.224388 10 0.110038e+01 0.041543 0.095656 11 0.109024e+01 0.037523 0.086400 12 0.107895e+01 0.033000 0.075985 0.100000e+01 0.000000 0.000000 0.466442e+08 7.668797 17.658058 0.449450e+06 5.652681 13.015779 redo ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.0230 0.8560 0.1652 0.8722 -48.2949 -49.9975 -50.9168 -3.4850 -0.7004 0.4764 1.4415 -0.2611 -1.1804 -3.4850 -0.7004 0.4764 -32.5194 -2.8862 -0.3242 3.6781 5.1266 1.8696 -2.0035 -2.1285 0.2875 0.5830 -1599.5107 -302.7673 -90.7593 -2.3098 -2.7614 -3.3339 5.7965 0.8569 -0.8948 -314.5498 -266.9997 -69.6507 0.0793 -1.9687 2.5533 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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)|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) 0 1-A -348.6117013 0.988299 0. 0.431161 3.825E-9 1.298E-7 0.1701527 0.1797979 -348.4319034 -348.4309592 -348.4766509 C01 [X(C7H12O1)] 0.0090558 0.3368235 0.0648579 -0.3081895 0.0197251 -0.0016406 0.011 -0.0067461 0.0031634 0.0173604 -0.0370362 -0.0026126 0.1572737 -0.0338538 0.0113362 -0.0086963 0.0056966 0.0295821 0.0021361 0.0264459 0.0394674 0.1841919 0.0277197 0.0107 0.0053033 -0.0136517 -0.0279456 -0.0099328 -0.0246349 0.0386711 0.2113201 -0.0010957 0.0033243 0.0071735 0.0721522 0.0000571 -0.0074048 0.0247543 0.0763717 -0.1226162 -0.0238083 0.0191451 -0.0515478 -0.0415346 0.0722954 0.040047 0.0695084 -0.0036837 -0.1317565 0.0084449 -0.0366389 -0.0086321 0.0484415 -0.0188592 -0.0618732 -0.0187614 -0.0936558 -0.1286483 0.0305895 0.0106578 0.0586067 -0.0745673 -0.0540745 0.026672 -0.0530494 0.0286197 0.1742098 0.0033175 -0.0170881 0.0089081 0.0507392 -0.0135424 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0.0443646 -0.0083188 -0.058217 -0.0104559 0.0498204 -1.6196093 -0.3620236 0.1249521 0.0827918 -0.6140169 -0.1072874 0.0476022 -0.0693017 -0.2715984 147.4980176|-4.1356453|83.1788804|0.42632|1.8426027|58.1732073 0.000000021 0.000000133 -0.000000054 0.000000096 0.000000106 -0.000000101 -0.000000049 0.000000097 -0.000000006 -0.000000002 0.000000263 -0.000000129 -0.000000062 0.000000300 -0.000000085 0.000000033 0.000000248 -0.000000098 0.000000066 0.000000307 -0.000000175 -0.000000011 0.000000159 -0.000000075 -0.000000004 -0.000000021 0.000000009 -0.000000060 -0.000000072 0.000000066 0.000000090 -0.000000045 -0.000000026 -0.000000090 -0.000000161 0.000000125 -0.000000139 -0.000000036 0.000000087 0.000000151 -0.000000009 -0.000000077 0.000000020 -0.000000215 0.000000076 -0.000000118 -0.000000125 0.000000116 -0.000000137 -0.000000212 0.000000163 0.000000060 -0.000000265 0.000000078 0.000000032 -0.000000289 0.000000102 0.000000105 -0.000000161 0.000000002 100.0743 AuxInfo=1/0/N:1;4;9;10;11;12;15;20;2;3;5;6;7;8;13;14;16;17;18;19/rA:20nC0H0H0C0H0H0H0H0C0C0C0C0H0H0C0H0H0H0H0O0/rB:;;;;;;;;;;;;;;;;;;;/rC:2.0956,.0029,.055;2.0931,-.8629,.7188;2.0942,1.0067,.4875;4.0035,.0099,.0212;4.3075,.8469,-.6192;4.3352,.1436,1.0581;4.3178,-.9574,-.3897;2.081,-.1412,-1.0287;.2091,.0454,.013;-.4684,1.2412,.031;-.4499,-1.1556,-.1656;-1.9406,1.1688,-.2733;.0139,2.1904,.2828;.0337,-2.107,-.3978;-2.502,-.1135,.3417;-2.1239,1.164,-1.3644;-2.4884,2.0312,.1365;-2.4539,-.0404,1.4437;-3.5479,-.2844,.0522;-1.7934,-1.2732,-.0641; Gaussian 16 GINC-N7364 ZW519 A-TS-cyclohexadiene-O-1-fo_tight_redo ES64L-G16RevC.02 54 C1[X(C7H12O)] 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 0 100.0743 AuxInfo=1/0/N:1;4;9;10;11;12;15;20;2;3;5;6;7;8;13;14;16;17;18;19/rA:20nC0H0H0C0H0H0H0H0C0C0C0C0H0H0C0H0H0H0H0O0/rB:;;;;;;;;;;;;;;;;;;;/rC:2.0956,.0029,.055;2.0931,-.8629,.7188;2.0942,1.0067,.4875;4.0035,.0099,.0212;4.3075,.8469,-.6192;4.3352,.1436,1.0581;4.3178,-.9574,-.3897;2.081,-.1412,-1.0287;.2091,.0454,.013;-.4684,1.2412,.031;-.4499,-1.1556,-.1656;-1.9406,1.1688,-.2733;.0139,2.1904,.2828;.0337,-2.107,-.3978;-2.502,-.1135,.3417;-2.1239,1.164,-1.3644;-2.4884,2.0312,.1365;-2.4539,-.0404,1.4437;-3.5479,-.2844,.0522;-1.7934,-1.2732,-.0641; A-TS-cyclohexadiene-O-1-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 12 1 1 12 1 1 1 1 12 12 12 12 1 1 12 1 1 1 1 16 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 0 1 1 0 1 1 1 1 0 0 0 0 1 1 0 1 1 1 1 0 3.6000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 3.6000000 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/9630251.1.houk_pod_xgold.q/Gau-9765.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 1 1 1 1 1 4 4 4 9 9 10 10 11 11 12 12 12 15 15 15 2 3 4 8 9 5 6 7 10 11 12 13 14 20 15 16 17 18 19 20 1.091 1.093 1.9083 1.0933 1.8874 1.0968 1.0969 1.0969 1.3745 1.3815 1.5051 1.094 1.0921 1.3524 1.5289 1.1064 1.1008 1.1055 1.0986 1.4183 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 2 2 2 2 3 3 3 4 8 1 1 1 5 5 6 1 1 10 9 9 12 9 9 14 10 10 10 15 15 16 12 12 12 18 18 19 11 1 1 1 1 1 1 1 1 1 4 4 4 4 4 4 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 15 15 15 15 15 15 20 3 4 8 9 4 8 9 8 9 5 6 7 6 7 7 10 11 11 12 13 13 14 20 20 15 16 17 16 17 17 18 19 20 19 20 20 15 119.2111 90.912 119.9009 91.6731 90.2798 120.8785 89.2459 89.785 88.1445 106.8741 106.6239 106.8485 112.0308 112.016 112.0167 120.7945 117.3874 121.53 115.9504 122.7183 121.3001 125.0014 122.6632 112.3352 108.552 111.2024 111.9456 109.4048 108.9424 106.745 109.2412 111.9616 112.7841 108.3184 108.5156 105.8503 116.5295 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 A38 A39 4 4 1 1 9 9 2 2 -1 -2 182.5851 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 180.9021 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 2 2 2 3 3 3 8 8 8 2 2 3 3 8 8 1 1 11 11 1 1 10 10 9 9 9 13 13 13 9 14 10 10 10 16 16 16 17 17 17 12 18 19 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 9 9 9 9 9 9 9 9 10 10 10 10 10 10 11 11 12 12 12 12 12 12 12 12 12 15 15 15 4 4 4 4 4 4 4 4 4 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 12 12 20 20 15 15 15 15 15 15 15 15 15 20 20 20 5 6 7 5 6 7 5 6 7 10 11 10 11 10 11 12 13 12 13 14 20 14 20 15 16 17 15 16 17 15 15 18 19 20 18 19 20 18 19 20 11 11 11 -179.7435 -59.7671 60.1796 -60.5229 59.4536 179.4003 60.3551 -179.6685 -59.7218 140.9038 -45.1685 21.7015 -164.3708 -99.2264 74.7013 168.5597 -13.4485 -5.1137 172.8781 -7.3915 172.4337 166.4887 -13.686 36.7922 -83.6112 157.0827 -141.2304 98.3661 -20.94 -4.7777 175.0675 66.8339 -173.1866 -53.9251 -171.6539 -51.6745 67.587 -55.3043 64.6752 -176.0633 39.0294 -82.1431 161.7761 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. -0.13676 0.00019 0.00150 0.00246 0.00519 0.00900 0.01079 0.01410 0.02052 0.02842 0.03131 0.03742 0.04181 0.04189 0.04343 0.04666 0.05262 0.05596 0.06069 0.06180 0.07139 0.08528 0.08788 0.08911 0.09838 0.10212 0.10776 0.10961 0.11354 0.11603 0.12209 0.12364 0.14494 0.17811 0.19966 0.22318 0.26594 0.28869 0.30895 0.32899 0.33732 0.34269 0.35104 0.35181 0.35398 0.35511 0.35564 0.35830 0.35871 0.36228 0.36476 0.38055 0.41919 0.48983 R3 R5 A9 A8 A5 1 -0.61373 0.61008 -0.20931 0.19902 0.19551 A7 A2 A4 A11 A12 Angle between quadratic step and forces= 77.64 degrees. 1 2 0.00001348 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 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 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 2.06173 2.06550 3.60610 2.06594 3.56675 2.07267 2.07283 2.07281 2.59741 2.61069 2.84423 2.06743 2.06384 2.55574 2.88917 2.09076 2.08025 2.08918 2.07611 2.68028 2.08063 1.58671 2.09267 1.60000 1.57568 2.10973 1.55764 1.56704 1.53841 1.86531 1.86094 1.86486 1.95531 1.95505 1.95506 2.10826 2.04880 2.12110 2.02372 2.14184 2.11709 2.18169 2.14088 1.96062 1.89459 1.94085 1.95382 1.90947 1.90140 1.86305 1.90662 1.95410 1.96845 1.89051 1.89396 1.84744 2.03382 3.18671 3.15734 -3.13712 -1.04313 1.05033 -1.05632 1.03766 3.13113 1.05340 -3.13581 -1.04234 2.45924 -0.78834 0.37876 -2.86881 -1.73183 1.30378 2.94192 -0.23472 -0.08925 3.01729 -0.12901 3.00954 2.90578 -0.23887 0.64215 -1.45929 2.74161 -2.46494 1.71681 -0.36547 -0.08339 3.05550 1.16647 -3.02268 -0.94117 -2.99593 -0.90189 1.17962 -0.96524 1.12879 -3.07288 0.68119 -1.43367 2.82353 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00003 0.00003 0.00003 0.00003 0.00003 0.00003 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00003 0.00003 0.00003 0.00003 0.00003 0.00003 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 2.06173 2.06550 3.60610 2.06594 3.56675 2.07267 2.07283 2.07281 2.59741 2.61069 2.84423 2.06743 2.06384 2.55574 2.88917 2.09076 2.08025 2.08918 2.07611 2.68028 2.08063 1.58671 2.09267 1.60000 1.57568 2.10973 1.55763 1.56705 1.53841 1.86531 1.86094 1.86486 1.95531 1.95505 1.95506 2.10826 2.04880 2.12110 2.02372 2.14184 2.11709 2.18169 2.14088 1.96062 1.89459 1.94085 1.95382 1.90947 1.90140 1.86305 1.90662 1.95410 1.96845 1.89051 1.89396 1.84744 2.03382 3.18671 3.15734 -3.13712 -1.04313 1.05033 -1.05632 1.03766 3.13113 1.05340 -3.13580 -1.04234 2.45927 -0.78831 0.37879 -2.86878 -1.73180 1.30381 2.94192 -0.23472 -0.08925 3.01729 -0.12900 3.00954 2.90578 -0.23887 0.64214 -1.45929 2.74161 -2.46494 1.71681 -0.36547 -0.08339 3.05550 1.16647 -3.02268 -0.94117 -2.99593 -0.90189 1.17962 -0.96524 1.12880 -3.07288 0.68119 -1.43367 2.82353 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000000 0.000000 0.000045 0.000013 0.000015 0.000010 0.000060 0.000040 YES YES YES YES -6.002566e-13 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 1 1 1 1 1 4 4 4 9 9 10 10 11 11 12 12 12 15 15 15 2 3 4 8 9 5 6 7 10 11 12 13 14 20 15 16 17 18 19 20 1.091 1.093 1.9083 1.0933 1.8874 1.0968 1.0969 1.0969 1.3745 1.3815 1.5051 1.094 1.0921 1.3524 1.5289 1.1064 1.1008 1.1055 1.0986 1.4183 -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 2 2 2 2 3 3 3 4 8 1 1 1 5 5 6 1 1 10 9 9 12 9 9 14 10 10 10 15 15 16 12 12 12 18 18 19 11 1 1 1 1 1 1 1 1 1 4 4 4 4 4 4 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 15 15 15 15 15 15 20 3 4 8 9 4 8 9 8 9 5 6 7 6 7 7 10 11 11 12 13 13 14 20 20 15 16 17 16 17 17 18 19 20 19 20 20 15 119.2111 90.912 119.9009 91.6731 90.2798 120.8785 89.2459 89.785 88.1445 106.8741 106.6239 106.8485 112.0308 112.016 112.0167 120.7945 117.3874 121.53 115.9504 122.7183 121.3001 125.0014 122.6632 112.3352 108.552 111.2024 111.9456 109.4048 108.9424 106.745 109.2412 111.9616 112.7841 108.3184 108.5156 105.8503 116.5295 -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 A38 4 1 9 2 -1 182.5851 -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 2 2 2 3 3 3 8 8 8 2 2 3 3 8 8 1 1 11 11 1 1 10 10 9 9 9 13 13 13 9 14 10 10 10 16 16 16 17 17 17 12 18 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 9 9 9 9 9 9 9 9 10 10 10 10 10 10 11 11 12 12 12 12 12 12 12 12 12 15 15 4 4 4 4 4 4 4 4 4 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 12 12 20 20 15 15 15 15 15 15 15 15 15 20 20 5 6 7 5 6 7 5 6 7 10 11 10 11 10 11 12 13 12 13 14 20 14 20 15 16 17 15 16 17 15 15 18 19 20 18 19 20 18 19 20 11 11 -179.7435 -59.7671 60.1796 -60.5229 59.4536 179.4003 60.3551 -179.6685 -59.7218 140.9038 -45.1685 21.7015 -164.3708 -99.2264 74.7013 168.5597 -13.4485 -5.1137 172.8781 -7.3915 172.4337 166.4887 -13.686 36.7922 -83.6112 157.0827 -141.2304 98.3661 -20.94 -4.7777 175.0675 66.8339 -173.1866 -53.9251 -171.6539 -51.6745 67.587 -55.3043 64.6752 -176.0633 39.0294 -82.1431 -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 180 A 172 A 172 284 180 31 31 364.2589643769 20 20 20 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0101783767 0.000000 1.091022 0.000000 1.093014 1.883868 0.000000 1.908265 2.213160 2.203753 0.000000 2.461612 3.101148 2.479711 1.096808 0.000000 2.458111 2.480963 2.468399 1.096893 1.818990 0.000000 2.461298 2.487297 3.093730 1.096882 1.818822 1.818900 0.000000 1.093251 1.890691 1.901686 2.195682 2.470091 3.085018 2.465278 0.000000 1.887441 2.207489 2.168597 3.794622 4.223652 4.257614 4.248434 2.150350 0.000000 2.847454 3.385561 2.613471 4.638352 4.836076 5.033378 5.283774 3.087630 1.374493 0.000000 2.805348 2.708273 3.402094 4.607162 5.181550 5.107119 4.777022 2.859939 1.381518 2.404962 0.000000 4.214019 4.624222 4.109117 6.063219 6.265989 6.496960 6.610725 4.296527 2.442355 1.505101 2.763468 0.000000 3.028272 3.719673 2.402212 4.554124 4.588444 4.844030 5.374381 3.380718 2.170652 1.094039 3.407615 2.274462 0.000000 2.984594 2.652520 3.837207 4.518443 5.200000 5.068342 4.435677 2.907541 2.198235 3.412657 1.092135 3.826708 4.350941 0.000000 4.607914 4.671051 4.732919 6.514524 6.943658 6.879435 6.910545 4.783520 2.735491 2.463146 2.356774 1.528884 3.411850 3.309083 0.000000 4.600753 5.121708 4.609412 6.387283 6.482247 6.973588 6.851710 4.415628 2.931092 2.166542 3.101647 1.106381 2.887421 4.035919 2.164614 0.000000 5.013320 5.450267 4.708801 6.800280 6.939600 7.139646 7.452001 5.191953 3.351844 2.171532 3.795084 1.100821 2.511605 4.875507 2.154524 1.771352 0.000000 4.756898 4.677344 4.764006 6.612433 7.124560 6.802560 7.075144 5.166062 3.024195 2.753261 2.801762 2.161884 3.523319 3.721556 1.105544 3.073278 2.449767 0.000000 5.650778 5.709687 5.804257 7.557221 7.964810 7.958583 7.906788 5.733546 3.771628 3.436734 3.225595 2.191078 4.343245 4.043781 1.098630 2.476334 2.547816 1.786812 0.000000 4.094666 3.985745 4.540391 5.937794 6.482561 6.389555 6.127945 4.150003 2.398845 2.843754 1.352440 2.455346 3.922111 2.035801 1.418345 2.782088 3.382670 2.056657 2.017394 0.000000 C7H12O 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 0 100.0743 AuxInfo=1/0/N:1;4;9;10;11;12;15;20;2;3;5;6;7;8;13;14;16;17;18;19/rA:20nC0H0H0C0H0H0H0H0C0C0C0C0H0H0C0H0H0H0H0O0/rB:;;;;;;;;;;;;;;;;;;;/rC:2.0956,.0028,.0549;2.0931,-.8633,.7184;2.0942,1.0064,.4879;4.0035,.0098,.0212;4.3076,.847,-.6187;4.3352,.143,1.0582;4.3178,-.9573,-.39;2.081,-.1408,-1.0287;.2091,.0454,.0129;-.4683,1.2413,.0315;-.4499,-1.1555,-.1662;-1.9406,1.169,-.2729;.014,2.1903,.2838;.0336,-2.1067,-.3988;-2.5019,-.1135,.3415;-2.1238,1.1647,-1.364;-2.4883,2.0312,.1373;-2.4539,-.0409,1.4436;-3.5479,-.2842,.0519;-1.7934,-1.2731,-.0648; 4.7810657 0.9509402 0.8201546 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= 180 180 180 180 180 MxSgAt= 20 MxSgA2= 20. 1 open 1 1 1 -348.611701324169 -348.611701324 1 0.9883 3.448020776378e+02 -1.537345783425e+03 4.796832184631e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221155890 LenY= 3221123049 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. 0.9883 Using compressed storage, NAtomX= 20. Will process 21 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: UHF open shell wavefunction. IDoAtm=11111111111111111111 Direct CPHF calculation. Differentiating once with respect to 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. 6010 words used for storage of precomputed grid. Keep R1 and R2 ints in memory in canonical form, NReq=457429388. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 14878 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. MDV= 3221225472 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 0. There are 63 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 60 vectors produced by pass 0 Test12= 1.39D-14 1.59D-09 XBig12= 1.18D+02 5.15D+00. AX will form 60 AO Fock derivatives at one time. 60 vectors produced by pass 1 Test12= 1.39D-14 1.59D-09 XBig12= 7.63D+00 5.82D-01. 60 vectors produced by pass 2 Test12= 1.39D-14 1.59D-09 XBig12= 2.93D-01 1.17D-01. 60 vectors produced by pass 3 Test12= 1.39D-14 1.59D-09 XBig12= 4.83D-03 1.05D-02. 60 vectors produced by pass 4 Test12= 1.39D-14 1.59D-09 XBig12= 4.84D-05 8.77D-04. 60 vectors produced by pass 5 Test12= 1.39D-14 1.59D-09 XBig12= 4.51D-07 6.54D-05. 60 vectors produced by pass 6 Test12= 1.39D-14 1.59D-09 XBig12= 4.25D-09 5.50D-06. 25 vectors produced by pass 7 Test12= 1.39D-14 1.59D-09 XBig12= 3.39D-11 5.31D-07. 4 vectors produced by pass 8 Test12= 1.39D-14 1.59D-09 XBig12= 2.25D-13 3.69D-08. 2 vectors produced by pass 9 Test12= 1.39D-14 1.59D-09 XBig12= 1.58D-15 3.35D-09. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 451 with 63 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 96.28 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 147.498 -4.138 83.178 0.427 1.854 58.175 120.342 -1.158 94.906 0.768 3.681 67.130 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 C H H C H H H H C C C C H H C H H H H O 13 1 1 13 1 1 1 1 13 13 13 13 1 1 13 1 1 1 1 17 0.05414 0.02057 0.02272 0.36675 -0.00565 -0.00527 -0.00550 0.02451 0.52560 -0.11800 -0.09457 0.04387 0.01153 0.00982 -0.00871 -0.01127 -0.00148 -0.00237 -0.00104 -0.04174 30.42943 45.97137 50.76815 206.14661 -12.63061 -11.77078 -12.29479 54.77082 295.43502 -66.32555 -53.15785 24.65680 25.77115 21.95781 -4.89423 -25.18930 -3.30889 -5.28844 -2.32195 12.65229 10.85798 16.40373 18.11534 73.55824 -4.50691 -4.20011 -4.38709 19.54359 105.41856 -23.66660 -18.96804 8.79816 9.19579 7.83509 -1.74638 -8.98817 -1.18069 -1.88705 -0.82853 4.51465 10.15017 15.33440 16.93443 68.76311 -4.21312 -3.92631 -4.10110 18.26958 98.54652 -22.12382 -17.73155 8.22462 8.59633 7.32434 -1.63254 -8.40224 -1.10373 -1.76403 -0.77452 4.22035 1 2 3 4 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-0.5299 0.8396 0.9905 -0.0056 0.1372 -0.0152 -0.0115 0.0267 -2.043 -1.537 3.58 -0.729 -0.548 1.277 -0.681 -0.513 1.194 12 C 13 0.5277 0.8222 0.2132 -0.197 -0.1256 0.9723 0.8263 -0.5551 0.0957 -0.0435 -0.0046 0.0481 -23.207 -2.437 25.643 -8.281 -0.869 9.15 -7.741 -0.813 8.554 13 H 1 -0.5025 0.8365 0.2183 0.0944 -0.1979 0.9757 0.8594 0.5109 0.0205 -0.0422 -0.0028 0.045 -22.525 -1.475 24.0 -8.037 -0.526 8.564 -7.513 -0.492 8.006 14 H 1 0.1987 0.9794 0.037 0.808 -0.1424 -0.5717 0.5546 -0.1435 0.8196 -0.0217 0.0067 0.0151 -2.917 0.896 2.021 -1.041 0.32 0.721 -0.973 0.299 0.674 15 C 13 0.8586 0.0166 0.5124 0.1739 0.9308 -0.3216 -0.4823 0.3653 0.7962 -0.0042 -4.0E-4 0.0046 -2.247 -0.227 2.474 -0.802 -0.081 0.883 -0.749 -0.076 0.825 16 H 1 0.9532 -0.3006 0.0315 -0.2137 -0.5967 0.7735 0.2137 0.7441 0.633 -0.0063 0.0015 0.0048 -3.337 0.775 2.562 -1.191 0.277 0.914 -1.113 0.258 0.855 17 H 1 -0.483 0.0554 0.8739 0.0167 0.9984 -0.0541 0.8755 0.0115 0.4832 -0.0039 -7.0E-4 0.0046 -2.075 -0.355 2.43 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