Gaussian 16 GINC-N6033 ZW519 B-TS-cyclohexadiene-O-2-fo_tight_redo ES64L-G16RevC.02 19-Jun-2025 Gaussian 16 7-Dec-2021 ES64L-G16RevC.02 21 21 34 34 186 (5D, 7F) def2SVP 57 57 57 C1[X(C8H12O)] C1[X(C8H12O)] C1[X(C8H12O)] UwB97XD def2SVP Freq #p opt=(calcall,ts,noeigen,tight) freq uwb97xd guess=(mix,always) def2svp Int=UltraFine 112.085 0 1 AuxInfo=1/0/N:1;2;3;10;11;12;13;18;21;4;5;6;7;8;9;14;15;16;17;19;20/rA:21nC0C0C0H0H0H0H0H0H0C0C0C0C0H0H0H0H0C0H0H0O0/rB:;;;;;;;;;;;;;;;;;;;;/rC:-1.901,-.572,.0375;-2.5703,.7671,.0151;-3.6762,-.177,-.1418;-1.7604,-1.119,-.8973;-2.2895,1.3892,-.8426;-2.5118,1.3185,.9597;-1.9109,-1.1549,.9579;-4.0643,-.4109,-1.1343;-4.2881,-.4604,.7163;.0576,-.2306,.0976;.5142,1.0295,.2837;.8503,-1.3214,-.0691;1.9433,1.301,-.1389;-.0274,1.81,.8245;.5622,-2.2149,-.6305;2.4123,1.8862,.6813;2.0063,1.9219,-1.0492;2.2812,-1.0283,.295;2.3999,-.8871,1.388;2.9671,-1.8233,-.0272;2.6886,.1419,-.4026; /u/local/apps/gaussian/G16_C02/g16_avx2/g16 /u/local/apps/gaussian/G16_C02/g16_avx2/l1.exe "/work/9545130.1.houk_pod_xgold.q/Gau-9309.inp" -scrdir="/work/9545130.1.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 B-TS-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 12 12 12 1 1 1 1 1 1 12 12 12 12 1 1 1 1 12 1 1 16 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 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 15.9949146 0 0 0 1 1 1 1 1 1 0 0 0 0 1 1 1 1 0 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 (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 1 1 1 1 1 2 2 2 3 3 10 10 11 11 12 12 13 13 13 18 18 18 2 3 4 7 10 3 5 6 8 9 11 12 13 14 15 18 16 17 21 19 20 21 1.4972 1.8274 1.0921 1.0895 1.989 1.4624 1.0962 1.0953 1.0911 1.0914 1.3531 1.3587 1.5147 1.0932 1.0938 1.5053 1.1114 1.1037 1.403 1.1084 1.0983 1.422 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 2 2 2 3 3 3 4 4 7 1 1 3 3 5 1 1 2 2 8 1 1 11 10 10 13 10 10 15 11 11 11 16 16 17 12 12 12 19 19 20 13 1 1 1 1 1 1 1 1 1 2 2 2 2 2 3 3 3 3 3 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 18 18 18 18 18 18 21 4 7 10 4 7 10 7 10 10 5 6 5 6 6 8 9 8 9 9 11 12 12 13 14 14 15 18 18 16 17 21 17 21 21 19 20 21 20 21 21 18 119.5154 119.149 106.69 98.5863 100.9341 157.2812 117.147 89.1456 94.3183 113.8783 114.4258 118.4329 117.2513 112.0449 112.8566 114.2919 120.3314 120.4837 117.3911 119.753 115.6583 124.5862 116.5429 124.4518 118.5245 124.4063 111.6275 122.2501 106.6579 112.6305 113.9283 106.755 110.4579 106.2241 111.4134 112.4351 108.294 108.3437 110.3815 105.832 115.8094 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 4 4 7 7 10 10 4 4 7 7 10 10 2 2 3 3 4 4 7 7 5 5 6 6 1 1 12 12 1 1 11 11 10 10 10 14 14 14 10 10 10 15 15 15 11 16 17 12 19 20 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 10 10 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 18 18 18 2 2 2 2 2 2 3 3 3 3 3 3 10 10 10 10 10 10 10 10 3 3 3 3 11 11 11 11 12 12 12 12 13 13 13 13 13 13 18 18 18 18 18 18 21 21 21 21 21 21 5 6 5 6 5 6 8 9 8 9 8 9 11 12 11 12 11 12 11 12 8 9 8 9 13 14 13 14 15 18 15 18 16 17 21 16 17 21 19 20 21 19 20 21 18 18 18 13 13 13 -39.0619 -169.7444 164.5776 33.8951 59.6723 -71.0103 -9.6636 127.8991 -129.6073 7.9554 99.0947 -123.3426 8.495 -170.9586 18.6043 -160.8493 129.1528 -50.3007 -113.6858 66.8607 13.0551 -151.297 152.4295 -11.9226 -159.9426 28.1557 19.4591 -152.4426 27.4832 -167.2116 -151.9405 13.3647 -135.0148 108.1936 -12.8805 37.3878 -79.4039 159.522 70.0438 -168.1091 -51.534 -124.2839 -2.4369 114.1382 -27.2992 92.7176 -151.8784 59.3843 -62.8267 -179.8485 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 195 A 186 A 309 195 432.9287466910 21 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 123 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. -0.12862 0.00053 0.00253 0.00295 0.00542 0.00679 0.01022 0.01191 0.01550 0.01579 0.01744 0.01839 0.02542 0.03374 0.03895 0.04412 0.05348 0.05665 0.05790 0.05838 0.06201 0.06356 0.06834 0.07449 0.08269 0.09323 0.09904 0.10314 0.10385 0.10452 0.10823 0.11369 0.11725 0.12315 0.14185 0.20143 0.21572 0.25961 0.28204 0.29078 0.30496 0.31384 0.32847 0.33233 0.33893 0.35273 0.35332 0.35521 0.35669 0.36246 0.36269 0.36398 0.36743 0.36904 0.37139 0.46375 0.51558 4.593547764e-15 0.00000000e+00 Linear search 1 2 0.00000154 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 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 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 2.82930 3.45338 2.06385 2.05888 3.75874 2.76355 2.07149 2.06980 2.06181 2.06244 2.55706 2.56755 2.86239 2.06582 2.06705 2.84465 2.10025 2.08577 2.65136 2.09463 2.07551 2.68716 2.08593 2.07954 1.86209 1.72065 1.76164 2.74507 2.04460 1.55588 1.64617 1.98755 1.99710 2.06704 2.04642 1.95555 1.96972 1.99476 2.10018 2.10284 2.04886 2.09008 2.01862 2.17445 2.03404 2.17211 2.06865 2.17129 1.94827 2.13368 1.86151 1.96578 1.98843 1.86323 1.92786 1.85396 1.94454 1.96238 1.89006 1.89095 1.92652 1.84713 2.02125 -0.68176 -2.96259 2.87241 0.59158 1.04147 -1.23937 -0.16866 2.23225 -2.26208 0.13884 1.72950 -2.15277 0.14829 -2.98378 0.32475 -2.80732 2.25416 -0.87791 -1.98417 1.16695 0.22785 -2.64064 2.66040 -0.20809 -2.79158 0.49130 0.33959 -2.66072 0.47972 -2.91834 -2.65183 0.23329 -2.35641 1.88838 -0.22477 0.65264 -1.38575 2.78428 1.22245 -2.93409 -0.89947 -2.16921 -0.04257 1.99206 -0.47652 1.61816 -2.65085 1.03650 -1.09647 -3.13889 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 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 2.82930 3.45338 2.06385 2.05888 3.75874 2.76355 2.07149 2.06980 2.06181 2.06244 2.55706 2.56755 2.86239 2.06582 2.06705 2.84465 2.10025 2.08577 2.65136 2.09463 2.07551 2.68716 2.08593 2.07954 1.86209 1.72065 1.76164 2.74507 2.04460 1.55588 1.64617 1.98755 1.99710 2.06704 2.04642 1.95555 1.96972 1.99476 2.10018 2.10284 2.04886 2.09008 2.01862 2.17445 2.03404 2.17211 2.06865 2.17129 1.94827 2.13368 1.86151 1.96578 1.98843 1.86323 1.92786 1.85396 1.94454 1.96238 1.89006 1.89095 1.92652 1.84713 2.02125 -0.68176 -2.96259 2.87241 0.59158 1.04147 -1.23937 -0.16866 2.23225 -2.26208 0.13884 1.72950 -2.15277 0.14829 -2.98378 0.32475 -2.80732 2.25416 -0.87791 -1.98417 1.16695 0.22785 -2.64064 2.66040 -0.20809 -2.79157 0.49130 0.33959 -2.66072 0.47971 -2.91835 -2.65184 0.23329 -2.35641 1.88838 -0.22477 0.65264 -1.38575 2.78428 1.22245 -2.93409 -0.89947 -2.16921 -0.04257 1.99206 -0.47652 1.61816 -2.65085 1.03650 -1.09647 -3.13889 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000000 0.000000 0.000006 0.000002 0.000015 0.000010 0.000060 0.000040 YES YES YES YES -1.544593e-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 R21 R22 1 1 1 1 1 2 2 2 3 3 10 10 11 11 12 12 13 13 13 18 18 18 2 3 4 7 10 3 5 6 8 9 11 12 13 14 15 18 16 17 21 19 20 21 1.4972 1.8274 1.0921 1.0895 1.989 1.4624 1.0962 1.0953 1.0911 1.0914 1.3531 1.3587 1.5147 1.0932 1.0938 1.5053 1.1114 1.1037 1.403 1.1084 1.0983 1.422 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 2 3 3 3 4 4 7 1 1 3 3 5 1 1 2 2 8 1 1 11 10 10 13 10 10 15 11 11 11 16 16 17 12 12 12 19 19 20 13 1 1 1 1 1 1 1 1 1 2 2 2 2 2 3 3 3 3 3 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 18 18 18 18 18 18 21 4 7 10 4 7 10 7 10 10 5 6 5 6 6 8 9 8 9 9 11 12 12 13 14 14 15 18 18 16 17 21 17 21 21 19 20 21 20 21 21 18 119.5152 119.1491 106.6898 98.5862 100.9345 157.2809 117.1472 89.1453 94.3185 113.8783 114.4254 118.4329 117.2515 112.0449 112.8568 114.2914 120.3313 120.4838 117.3912 119.7526 115.6583 124.5867 116.5418 124.453 118.5248 124.4055 111.6274 122.2511 106.6569 112.631 113.9287 106.755 110.4583 106.2239 111.4138 112.4361 108.2922 108.3436 110.3813 105.8326 115.8093 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 4 4 7 7 10 10 4 4 7 7 10 10 2 2 3 3 4 4 7 7 5 5 6 6 1 1 12 12 1 1 11 11 10 10 10 14 14 14 10 10 10 15 15 15 11 16 17 12 19 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 10 10 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 18 18 2 2 2 2 2 2 3 3 3 3 3 3 10 10 10 10 10 10 10 10 3 3 3 3 11 11 11 11 12 12 12 12 13 13 13 13 13 13 18 18 18 18 18 18 21 21 21 21 21 5 6 5 6 5 6 8 9 8 9 8 9 11 12 11 12 11 12 11 12 8 9 8 9 13 14 13 14 15 18 15 18 16 17 21 16 17 21 19 20 21 19 20 21 18 18 18 13 13 -39.062 -169.7442 164.5772 33.895 59.6716 -71.0106 -9.6637 127.8988 -129.6076 7.9548 99.0931 -123.3445 8.4965 -170.9578 18.607 -160.8474 129.154 -50.3004 -113.6844 66.8612 13.0547 -151.2976 152.4297 -11.9227 -159.9456 28.1494 19.4571 -152.448 27.4858 -167.2088 -151.9389 13.3666 -135.0123 108.1965 -12.8781 37.3935 -79.3977 159.5277 70.041 -168.1111 -51.5358 -124.2868 -2.4389 114.1364 -27.3024 92.7136 -151.8823 59.387 -62.8233 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0115483915 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 112.085 AuxInfo=1/0/N:1;2;3;10;11;12;13;18;21;4;5;6;7;8;9;14;15;16;17;19;20/rA:21nC0C0C0H0H0H0H0H0H0C0C0C0C0H0H0H0H0C0H0H0O0/rB:;;;;;;;;;;;;;;;;;;;;/rC:-1.901,-.572,.0375;-2.5703,.7671,.0151;-3.6762,-.177,-.1418;-1.7604,-1.119,-.8973;-2.2895,1.3892,-.8426;-2.5118,1.3185,.9597;-1.9109,-1.1549,.9579;-4.0643,-.4109,-1.1343;-4.2881,-.4604,.7163;.0576,-.2306,.0976;.5142,1.0295,.2837;.8503,-1.3214,-.0691;1.9433,1.3009,-.1389;-.0274,1.81,.8245;.5622,-2.2149,-.6305;2.4123,1.8862,.6813;2.0063,1.9219,-1.0492;2.2812,-1.0283,.295;2.3999,-.8871,1.388;2.9671,-1.8233,-.0272;2.6886,.1419,-.4026; 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4.1969081 0.8239721 0.7181691 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= 195 195 195 195 195 MxSgAt= 21 MxSgA2= 21. 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= 195 195 195 195 195 MxSgAt= 21 MxSgA2= 21. 1 0.5300 Using compressed storage, NAtomX= 21. Will process 22 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: UHF open shell wavefunction. IDoAtm=111111111111111111111 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. 6294 words used for storage of precomputed grid. Keep R1 and R2 ints in memory in canonical form, NReq=620452618. 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= 17391 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 66 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 63 vectors produced by pass 0 Test12= 1.57D-14 1.52D-09 XBig12= 2.10D+02 8.37D+00. AX will form 63 AO Fock derivatives at one time. 63 vectors produced by pass 1 Test12= 1.57D-14 1.52D-09 XBig12= 1.74D+01 5.34D-01. 63 vectors produced by pass 2 Test12= 1.57D-14 1.52D-09 XBig12= 7.65D-01 2.46D-01. 63 vectors produced by pass 3 Test12= 1.57D-14 1.52D-09 XBig12= 1.50D-02 2.18D-02. 63 vectors produced by pass 4 Test12= 1.57D-14 1.52D-09 XBig12= 1.47D-04 1.14D-03. 63 vectors produced by pass 5 Test12= 1.57D-14 1.52D-09 XBig12= 1.63D-06 1.51D-04. 63 vectors produced by pass 6 Test12= 1.57D-14 1.52D-09 XBig12= 1.67D-08 1.22D-05. 31 vectors produced by pass 7 Test12= 1.57D-14 1.52D-09 XBig12= 1.25D-10 1.03D-06. 4 vectors produced by pass 8 Test12= 1.57D-14 1.52D-09 XBig12= 8.47D-13 1.04D-07. 2 vectors produced by pass 9 Test12= 1.57D-14 1.52D-09 XBig12= 6.20D-15 7.02D-09. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 478 with 66 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 115.09 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 185.257 1.002 95.020 5.395 4.105 65.003 162.969 0.662 109.307 2.754 6.179 76.693 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 C C C H H H H H H C C C C H H H H C H H O 13 13 13 1 1 1 1 1 1 13 13 13 13 1 1 1 1 13 1 1 17 0.08023 0.00291 0.12587 0.01013 0.00118 0.00122 0.00809 -0.00535 -0.00494 0.32637 -0.07627 -0.09528 0.03572 0.00932 0.00863 -0.01019 -0.00766 0.02766 -0.00347 -0.00001 -0.02850 45.09829 1.63684 70.75374 22.63154 2.64039 2.73775 18.09056 -11.96777 -11.04274 183.45294 -42.87095 -53.55908 20.07552 20.82789 19.27773 -22.77015 -17.11345 15.54759 -7.75038 -0.01286 8.63707 16.09219 0.58406 25.24670 8.07550 0.94216 0.97690 6.45516 -4.27040 -3.94032 65.46057 -15.29742 -19.11121 7.16344 7.43191 6.87877 -8.12496 -6.10651 5.54777 -2.76553 -0.00459 3.08192 15.04317 0.54599 23.60091 7.54907 0.88074 0.91321 6.03436 -3.99202 -3.68346 61.19331 -14.30021 -17.86539 6.69647 6.94744 6.43036 -7.59531 -5.70843 5.18612 -2.58525 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-20.158 9.147 11.011 11 C 13 -0.3416 -0.3268 0.8812 0.6705 0.5723 0.4722 -0.6586 0.7521 0.0236 -0.4945 0.2241 0.2704 -66.354 30.07 36.285 -23.677 10.73 12.947 -22.133 10.03 12.103 12 C 13 0.262 0.3234 0.9093 -0.2789 0.9273 -0.2495 0.9239 0.1883 -0.3332 -0.0163 -0.0086 0.025 -2.192 -1.159 3.35 -0.782 -0.413 1.195 -0.731 -0.386 1.118 13 C 13 -0.5604 0.6489 0.5147 0.422 -0.311 0.8516 0.7127 0.6944 -0.0995 -0.0285 -0.0019 0.0304 -15.219 -1.012 16.231 -5.43 -0.361 5.792 -5.076 -0.337 5.414 14 H 1 0.3345 0.7582 0.5597 -0.3361 -0.4589 0.8225 0.8804 -0.4632 0.1013 -0.0314 -0.0019 0.0333 -16.773 -1.004 17.777 -5.985 -0.358 6.343 -5.595 -0.335 5.93 15 H 1 0.8585 0.4893 0.1534 -0.5116 0.7972 0.3205 0.0345 -0.3537 0.9347 -0.0035 0.0012 0.0022 -1.851 0.657 1.194 -0.66 0.234 0.426 -0.617 0.219 0.398 16 H 1 0.6703 0.4925 -0.555 -0.5245 0.8436 0.1151 0.5249 0.2139 0.8238 -0.0034 -2.0E-4 0.0035 -1.79 -0.085 1.875 -0.639 -0.03 0.669 -0.597 -0.028 0.625 17 H 1 -0.3877 0.9108 0.142 0.0579 -0.1297 0.9899 0.92 0.392 -0.0024 -0.0121 -0.0093 0.0213 -1.619 -1.243 2.861 -0.578 -0.443 1.021 -0.54 -0.415 0.954 18 C 13 0.8073 0.2503 0.5344 -0.0669 0.9386 -0.3385 -0.5863 0.2375 0.7745 -0.0034 -0.0012 0.0046 -1.814 -0.662 2.476 -0.647 -0.236 0.884 -0.605 -0.221 0.826 19 H 1 0.9862 -0.1404 0.0879 -0.1559 -0.606 0.78 0.0563 0.783 0.6195 -0.0051 9.0E-4 0.0042 -2.698 0.465 2.233 -0.963 0.166 0.797 -0.9 0.155 0.745 20 H 1 -8.81308543e-01 3.99066571e-02 2.54119331e-01 1.85257301e+02 1.00180223e+00 9.50195020e+01 5.39466321e+00 4.10540419e+00 6.50025705e+01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 6 6 6 1 1 1 1 1 1 6 6 6 6 1 1 1 1 6 1 1 8 -0.000001819 -0.000003192 0.000002394 -0.000001733 0.000001926 -0.000000903 0.000000875 -0.000001226 0.000000103 0.000000840 -0.000000229 -0.000000102 -0.000000516 -0.000000674 0.000000579 0.000000323 -0.000000807 0.000000540 0.000000889 -0.000000532 0.000000290 -0.000000014 -0.000001067 0.000000586 0.000000545 -0.000001653 0.000000565 -0.000000900 0.000008716 -0.000000116 -0.000002403 0.000003251 0.000004638 0.000009942 -0.000005220 -0.000003908 -0.000001251 -0.000000760 -0.000001272 -0.000000768 0.000000846 -0.000001565 -0.000000426 -0.000000013 -0.000000467 -0.000002355 0.000000614 -0.000000464 -0.000000030 0.000000920 -0.000000503 0.000000931 -0.000001134 -0.000000167 0.000000843 0.000001456 0.000000013 0.000001519 0.000000138 0.000000267 -0.000004490 -0.000001361 -0.000000508 0.000009942 0.000002319 (Enter /u/local/apps/gaussian/G16_C02/g16_avx2/l716.exe) open 1 1 1 -386.546622116014 -386.597529223275 -0.050907107261 -386.657793333981 -0.060264110706 -386.670098154469 -0.012304820489 -386.671966980072 -0.001868825603 -386.673248863926 -0.001281883854 -386.673479503902 -0.000230639975 -386.673581316915 -0.000101813013 -386.673656853437 -0.000075536522 -386.673702243132 -0.000045389695 -386.673727530342 -0.000025287209 -386.673733257449 -0.000005727108 -386.673734791607 -0.000001534157 -386.673735171401 -0.000000379794 -386.673735209745 -0.000000038344 -386.673735215601 -0.000000005856 -386.673735216143 -0.000000000542 -386.673735216215 -0.000000000072 -386.673735216237 -0.000000000022 -386.673735216244 -0.000000000007 -386.673735216245 -0.000000000001 -386.673735216 21 0.5300 3.824845523145e+02 -1.763031102807e+03 5.609554096914e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221144294 LenY= 3221105828 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. 0.5300 Using compressed storage, NAtomX= 21. Will process 22 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: UHF open shell wavefunction. IDoAtm=111111111111111111111 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. 6294 words used for storage of precomputed grid. Keep R1 and R2 ints in memory in canonical form, NReq=620452618. 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= 17391 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 66 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 63 vectors produced by pass 0 Test12= 1.57D-14 1.52D-09 XBig12= 2.10D+02 8.37D+00. AX will form 63 AO Fock derivatives at one time. 63 vectors produced by pass 1 Test12= 1.57D-14 1.52D-09 XBig12= 1.74D+01 5.34D-01. 63 vectors produced by pass 2 Test12= 1.57D-14 1.52D-09 XBig12= 7.65D-01 2.46D-01. 63 vectors produced by pass 3 Test12= 1.57D-14 1.52D-09 XBig12= 1.50D-02 2.18D-02. 63 vectors produced by pass 4 Test12= 1.57D-14 1.52D-09 XBig12= 1.47D-04 1.14D-03. 63 vectors produced by pass 5 Test12= 1.57D-14 1.52D-09 XBig12= 1.63D-06 1.51D-04. 63 vectors produced by pass 6 Test12= 1.57D-14 1.52D-09 XBig12= 1.67D-08 1.22D-05. 31 vectors produced by pass 7 Test12= 1.57D-14 1.52D-09 XBig12= 1.25D-10 1.03D-06. 4 vectors produced by pass 8 Test12= 1.57D-14 1.52D-09 XBig12= 8.47D-13 1.04D-07. 2 vectors produced by pass 9 Test12= 1.57D-14 1.52D-09 XBig12= 6.20D-15 7.02D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 478 with 66 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 115.09 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 185.256 1.001 95.019 5.394 4.106 65.003 162.967 0.661 109.307 2.754 6.179 76.693 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 C C C H H H H H H C C C C H H H H C H H O 13 13 13 1 1 1 1 1 1 13 13 13 13 1 1 1 1 13 1 1 17 0.08023 0.00291 0.12588 0.01013 0.00118 0.00123 0.00809 -0.00536 -0.00494 0.32638 -0.07627 -0.09529 0.03572 0.00932 0.00863 -0.01019 -0.00766 0.02766 -0.00347 -0.00001 -0.02850 45.09940 1.63664 70.75539 22.63286 2.64037 2.73792 18.09059 -11.96815 -11.04306 183.45745 -42.86857 -53.56145 20.07622 20.82774 19.27889 -22.77195 -17.11166 15.54765 -7.75083 -0.01269 8.63881 16.09259 0.58399 25.24728 8.07597 0.94215 0.97696 6.45517 -4.27053 -3.94044 65.46218 -15.29657 -19.11206 7.16369 7.43186 6.87919 -8.12560 -6.10587 5.54779 -2.76569 -0.00453 3.08254 15.04354 0.54593 23.60146 7.54951 0.88073 0.91327 6.03437 -3.99214 -3.68357 61.19482 -14.29942 -17.86618 6.69671 6.94739 6.43074 -7.59591 -5.70784 5.18614 -2.58540 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0.7736 -0.5274 -0.0061 -0.0015 0.0076 -3.248 -0.804 4.052 -1.159 -0.287 1.446 -1.083 -0.268 1.352 5 H 1 0.8417 0.1133 -0.528 -0.4288 0.7345 -0.526 0.3282 0.6691 0.6668 -0.006 -0.0021 0.0081 -3.191 -1.132 4.322 -1.138 -0.404 1.542 -1.064 -0.378 1.442 6 H 1 -0.2636 -0.1583 0.9516 0.5665 0.773 0.2855 0.7807 -0.6143 0.1141 -0.0077 0.0016 0.0061 -4.126 0.872 3.255 -1.472 0.311 1.161 -1.376 0.291 1.086 7 H 1 0.7008 0.6062 -0.3759 -0.6102 0.7825 0.1242 0.3694 0.1423 0.9183 -0.0318 -0.0029 0.0347 -16.991 -1.546 18.537 -6.063 -0.552 6.615 -5.668 -0.516 6.183 8 H 1 0.5852 0.5825 0.5641 -0.583 0.7858 -0.2066 -0.5636 -0.208 0.7994 -0.0319 -0.0026 0.0345 -17.02 -1.364 18.384 -6.073 -0.487 6.56 -5.677 -0.455 6.132 9 H 1 -0.1269 0.9754 0.1801 0.0657 -0.1729 0.9827 0.9897 0.1365 -0.0422 -0.294 9.0E-4 0.2931 -39.458 0.125 39.333 -14.08 0.045 14.035 -13.162 0.042 13.12 10 C 13 0.4546 -0.1975 0.8685 0.7951 -0.3494 -0.4957 0.4014 0.9159 -0.0018 -0.4503 0.2043 0.246 -60.43 27.42 33.01 -21.563 9.784 11.779 -20.157 9.146 11.011 11 C 13 -0.3416 -0.3269 0.8812 0.6705 0.5723 0.4722 -0.6586 0.7521 0.0236 -0.4945 0.2241 0.2704 -66.361 30.073 36.288 -23.679 10.731 12.948 -22.135 10.031 12.104 12 C 13 0.2619 0.3235 0.9093 -0.2789 0.9273 -0.2495 0.9239 0.1883 -0.3331 -0.0163 -0.0086 0.025 -2.192 -1.159 3.351 -0.782 -0.413 1.196 -0.731 -0.387 1.118 13 C 13 -0.5604 0.6489 0.5146 0.4219 -0.311 0.8516 0.7127 0.6944 -0.0995 -0.0285 -0.0019 0.0304 -15.218 -1.012 16.23 -5.43 -0.361 5.791 -5.076 -0.337 5.414 14 H 1 0.3345 0.7582 0.5597 -0.3361 -0.4589 0.8225 0.8804 -0.4632 0.1013 -0.0314 -0.0019 0.0333 -16.774 -1.004 17.778 -5.985 -0.358 6.344 -5.595 -0.335 5.93 15 H 1 0.8585 0.4893 0.1535 -0.5116 0.7971 0.3207 0.0346 -0.3539 0.9347 -0.0035 0.0012 0.0022 -1.85 0.657 1.193 -0.66 0.234 0.426 -0.617 0.219 0.398 16 H 1 0.6703 0.4926 -0.555 -0.5245 0.8436 0.1152 0.5249 0.2139 0.8238 -0.0034 -2.0E-4 0.0035 -1.79 -0.085 1.875 -0.639 -0.03 0.669 -0.597 -0.028 0.625 17 H 1 -0.3878 0.9108 0.1418 0.0579 -0.1295 0.9899 0.9199 0.392 -0.0025 -0.0121 -0.0093 0.0213 -1.618 -1.243 2.861 -0.577 -0.443 1.021 -0.54 -0.415 0.954 18 C 13 0.8073 0.2504 0.5344 -0.0669 0.9386 -0.3386 -0.5863 0.2375 0.7745 -0.0034 -0.0012 0.0046 -1.814 -0.662 2.476 -0.647 -0.236 0.884 -0.605 -0.221 0.826 19 H 1 0.9862 -0.1404 0.088 -0.1559 -0.606 0.78 0.0562 0.783 0.6195 -0.0051 9.0E-4 0.0042 -2.699 0.465 2.233 -0.963 0.166 0.797 -0.9 0.155 0.745 20 H 1 (Enter /u/local/apps/gaussian/G16_C02/g16_avx2/l716.exe) Rotating derivatives to standard orientation. 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(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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)|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) 0 1-A -386.6737352 0.530005 0. 0.108809 8.707E-9 5.491E-7 0.1778198 0.1873249 -386.4864103 -386.4854662 -386.5311401 C01 [X(C8H12O1)] -0.8812692 0.0399214 0.254131 0.0766791 -0.0237377 -0.0202031 0.3967903 -0.0916364 0.0187511 -0.0097721 -0.0361656 0.0264749 0.6467534 -0.0443949 0.0355324 -0.3287669 0.0779279 -0.0162801 0.0467122 0.0004035 0.0469387 -1.0666483 0.0984904 -0.0627079 -0.482967 -0.1174218 -0.0297408 -0.0987902 0.0457316 0.1006425 0.0833791 0.047337 0.0018164 0.0867405 0.0210227 -0.0139092 0.0172836 -0.0140888 0.0096457 0.022863 -0.0572355 0.0373094 0.061672 -0.0155671 0.0452817 0.0440136 0.0522374 -0.0044665 0.0507008 -0.0368263 -0.0245367 0.0646361 -0.0049887 -0.0450314 -0.0190472 -0.0719406 -0.0256375 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0.1094593 0.1486705 -0.0638786 0.8812065 -0.041942 -0.0524229 0.0535102 0.479146 -0.1937033 0.0806188 -0.2370251 0.4680268 -0.0388465 0.0121399 -0.0033941 -0.1039776 0.0239171 -0.0656653 -0.10442 0.0544998 -0.18026 -0.055718 0.1051097 0.020941 0.1001096 -0.060877 -0.0114685 0.0594358 -0.0362784 0.0517791 -0.9579003 0.1181523 0.074945 -0.1603401 -0.7678606 0.1261483 0.1371143 0.0870926 -0.4562237 185.2564708|1.0006648|95.019488|5.3941643|4.1055245|65.0025291 0.000000154 -0.000000537 0.000000209 -0.000000262 -0.000000734 0.000000327 0.000000048 -0.000001126 0.000000491 0.000000237 -0.000000484 0.000000208 -0.000000582 -0.000000654 0.000000287 -0.000000298 -0.000000724 0.000000329 0.000000523 -0.000000535 0.000000248 -0.000000031 -0.000001242 0.000000551 0.000000250 -0.000001313 0.000000582 0.000000123 -0.000000078 -0.000000118 -0.000000256 0.000000375 -0.000000075 0.000000336 0.000000476 -0.000000141 -0.000000459 0.000000738 -0.000000350 -0.000000471 0.000000087 -0.000000030 0.000000628 0.000000276 -0.000000109 -0.000000535 0.000000891 -0.000000403 -0.000000791 0.000000755 -0.000000331 0.000000398 0.000000862 -0.000000385 0.000000494 0.000000892 -0.000000383 0.000000599 0.000001073 -0.000000477 -0.000000106 0.000001001 -0.000000429 112.085 AuxInfo=1/0/N:1;2;3;10;11;12;13;18;21;4;5;6;7;8;9;14;15;16;17;19;20/rA:21nC0C0C0H0H0H0H0H0H0C0C0C0C0H0H0H0H0C0H0H0O0/rB:;;;;;;;;;;;;;;;;;;;;/rC:-1.901,-.572,.0375;-2.5703,.7671,.0151;-3.6762,-.177,-.1418;-1.7604,-1.119,-.8973;-2.2895,1.3892,-.8426;-2.5118,1.3185,.9596;-1.9109,-1.1549,.9579;-4.0643,-.4109,-1.1343;-4.2881,-.4604,.7163;.0576,-.2306,.0975;.5142,1.0295,.2837;.8503,-1.3214,-.0692;1.9433,1.3009,-.1389;-.0275,1.81,.8244;.5622,-2.2149,-.6305;2.4123,1.8861,.6814;2.0063,1.922,-1.0491;2.2812,-1.0283,.295;2.3999,-.887,1.388;2.9671,-1.8233,-.0272;2.6886,.1419,-.4026; Gaussian 16 GINC-N6033 ZW519 B-TS-cyclohexadiene-O-2-fo_tight_redo ES64L-G16RevC.02 57 C1[X(C8H12O)] 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 0 112.085 AuxInfo=1/0/N:1;2;3;10;11;12;13;18;21;4;5;6;7;8;9;14;15;16;17;19;20/rA:21nC0C0C0H0H0H0H0H0H0C0C0C0C0H0H0H0H0C0H0H0O0/rB:;;;;;;;;;;;;;;;;;;;;/rC:-1.901,-.572,.0375;-2.5703,.7671,.0151;-3.6762,-.177,-.1418;-1.7604,-1.119,-.8973;-2.2895,1.3892,-.8426;-2.5118,1.3185,.9597;-1.9109,-1.1549,.9579;-4.0643,-.4109,-1.1343;-4.2881,-.4604,.7163;.0576,-.2306,.0975;.5142,1.0295,.2837;.8503,-1.3214,-.0692;1.9433,1.3009,-.1389;-.0275,1.81,.8244;.5622,-2.2149,-.6305;2.4123,1.8861,.6814;2.0063,1.922,-1.0491;2.2812,-1.0283,.295;2.3999,-.887,1.388;2.9671,-1.8233,-.0272;2.6886,.1419,-.4026; B-TS-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 12 12 12 1 1 1 1 1 1 12 12 12 12 1 1 1 1 12 1 1 16 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 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 15.9949146 0 0 0 1 1 1 1 1 1 0 0 0 0 1 1 1 1 0 1 1 0 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 1.0000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 5.6000000 (Enter /u/local/apps/gaussian/G16_C02/g16_avx2/l101.exe) Structure from the checkpoint file: "/work/9545130.1.houk_pod_xgold.q/Gau-9310.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 1 1 1 1 1 2 2 2 3 3 10 10 11 11 12 12 13 13 13 18 18 18 2 3 4 7 10 3 5 6 8 9 11 12 13 14 15 18 16 17 21 19 20 21 1.4972 1.8274 1.0921 1.0895 1.989 1.4624 1.0962 1.0953 1.0911 1.0914 1.3531 1.3587 1.5147 1.0932 1.0938 1.5053 1.1114 1.1037 1.403 1.1084 1.0983 1.422 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 2 2 2 3 3 3 4 4 7 1 1 3 3 5 1 1 2 2 8 1 1 11 10 10 13 10 10 15 11 11 11 16 16 17 12 12 12 19 19 20 13 1 1 1 1 1 1 1 1 1 2 2 2 2 2 3 3 3 3 3 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 18 18 18 18 18 18 21 4 7 10 4 7 10 7 10 10 5 6 5 6 6 8 9 8 9 9 11 12 12 13 14 14 15 18 18 16 17 21 17 21 21 19 20 21 20 21 21 18 119.5152 119.1491 106.6898 98.5862 100.9345 157.2809 117.1472 89.1453 94.3185 113.8783 114.4254 118.4329 117.2515 112.0449 112.8568 114.2914 120.3313 120.4838 117.3912 119.7526 115.6583 124.5867 116.5418 124.453 118.5248 124.4055 111.6274 122.2511 106.6569 112.631 113.9287 106.755 110.4583 106.2239 111.4138 112.4361 108.2922 108.3436 110.3813 105.8326 115.8093 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 4 4 7 7 10 10 4 4 7 7 10 10 2 2 3 3 4 4 7 7 5 5 6 6 1 1 12 12 1 1 11 11 10 10 10 14 14 14 10 10 10 15 15 15 11 16 17 12 19 20 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 10 10 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 18 18 18 2 2 2 2 2 2 3 3 3 3 3 3 10 10 10 10 10 10 10 10 3 3 3 3 11 11 11 11 12 12 12 12 13 13 13 13 13 13 18 18 18 18 18 18 21 21 21 21 21 21 5 6 5 6 5 6 8 9 8 9 8 9 11 12 11 12 11 12 11 12 8 9 8 9 13 14 13 14 15 18 15 18 16 17 21 16 17 21 19 20 21 19 20 21 18 18 18 13 13 13 -39.062 -169.7442 164.5772 33.895 59.6716 -71.0106 -9.6637 127.8988 -129.6076 7.9548 99.0931 -123.3445 8.4965 -170.9578 18.607 -160.8474 129.154 -50.3004 -113.6844 66.8612 13.0547 -151.2976 152.4297 -11.9227 -159.9456 28.1494 19.4571 -152.448 27.4858 -167.2088 -151.9389 13.3666 -135.0123 108.1965 -12.8781 37.3935 -79.3977 159.5277 70.041 -168.1111 -51.5358 -124.2868 -2.4389 114.1364 -27.3024 92.7136 -151.8823 59.387 -62.8233 -179.8452 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. -0.12862 0.00053 0.00253 0.00295 0.00542 0.00679 0.01022 0.01191 0.01550 0.01579 0.01744 0.01839 0.02542 0.03374 0.03895 0.04412 0.05348 0.05665 0.05790 0.05838 0.06201 0.06356 0.06834 0.07449 0.08269 0.09323 0.09904 0.10314 0.10385 0.10452 0.10823 0.11369 0.11725 0.12315 0.14185 0.20143 0.21572 0.25961 0.28204 0.29078 0.30496 0.31384 0.32847 0.33233 0.33893 0.35273 0.35332 0.35521 0.35669 0.36246 0.36269 0.36398 0.36743 0.36904 0.37139 0.46375 0.51558 R5 R2 D1 D4 A22 1 0.62392 -0.59187 0.18475 -0.17512 0.12626 D21 D24 A3 D2 D3 Angle between quadratic step and forces= 80.20 degrees. 1 2 0.00000177 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 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 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 2.82930 3.45338 2.06385 2.05888 3.75874 2.76355 2.07149 2.06980 2.06181 2.06244 2.55706 2.56755 2.86239 2.06582 2.06705 2.84465 2.10025 2.08577 2.65136 2.09463 2.07551 2.68716 2.08593 2.07954 1.86209 1.72065 1.76164 2.74507 2.04460 1.55588 1.64617 1.98755 1.99710 2.06704 2.04642 1.95555 1.96972 1.99476 2.10018 2.10284 2.04886 2.09008 2.01862 2.17445 2.03404 2.17211 2.06865 2.17129 1.94827 2.13368 1.86151 1.96578 1.98843 1.86323 1.92786 1.85396 1.94454 1.96238 1.89006 1.89095 1.92652 1.84713 2.02125 -0.68176 -2.96259 2.87241 0.59158 1.04147 -1.23937 -0.16866 2.23225 -2.26208 0.13884 1.72950 -2.15277 0.14829 -2.98378 0.32475 -2.80732 2.25416 -0.87791 -1.98417 1.16695 0.22785 -2.64064 2.66040 -0.20809 -2.79158 0.49130 0.33959 -2.66072 0.47972 -2.91834 -2.65183 0.23329 -2.35641 1.88838 -0.22477 0.65264 -1.38575 2.78428 1.22245 -2.93409 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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 2.82930 3.45338 2.06385 2.05888 3.75874 2.76355 2.07149 2.06980 2.06181 2.06244 2.55706 2.56755 2.86239 2.06582 2.06705 2.84465 2.10025 2.08577 2.65136 2.09463 2.07551 2.68716 2.08593 2.07954 1.86209 1.72065 1.76164 2.74507 2.04460 1.55588 1.64617 1.98755 1.99710 2.06704 2.04642 1.95555 1.96972 1.99476 2.10018 2.10284 2.04886 2.09008 2.01862 2.17445 2.03404 2.17211 2.06865 2.17129 1.94827 2.13368 1.86151 1.96578 1.98843 1.86323 1.92786 1.85396 1.94454 1.96238 1.89006 1.89095 1.92652 1.84713 2.02125 -0.68176 -2.96259 2.87241 0.59158 1.04147 -1.23937 -0.16866 2.23225 -2.26208 0.13884 1.72950 -2.15277 0.14829 -2.98378 0.32475 -2.80732 2.25416 -0.87791 -1.98417 1.16695 0.22785 -2.64064 2.66040 -0.20809 -2.79158 0.49130 0.33959 -2.66072 0.47972 -2.91834 -2.65183 0.23329 -2.35641 1.88838 -0.22477 0.65264 -1.38575 2.78428 1.22245 -2.93409 -0.89947 -2.16921 -0.04257 1.99206 -0.47652 1.61816 -2.65085 1.03650 -1.09647 -3.13889 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000000 0.000000 0.000006 0.000002 0.000015 0.000010 0.000060 0.000040 YES YES YES YES -1.027418e-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 R21 R22 1 1 1 1 1 2 2 2 3 3 10 10 11 11 12 12 13 13 13 18 18 18 2 3 4 7 10 3 5 6 8 9 11 12 13 14 15 18 16 17 21 19 20 21 1.4972 1.8274 1.0921 1.0895 1.989 1.4624 1.0962 1.0953 1.0911 1.0914 1.3531 1.3587 1.5147 1.0932 1.0938 1.5053 1.1114 1.1037 1.403 1.1084 1.0983 1.422 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 2 3 3 3 4 4 7 1 1 3 3 5 1 1 2 2 8 1 1 11 10 10 13 10 10 15 11 11 11 16 16 17 12 12 12 19 19 20 13 1 1 1 1 1 1 1 1 1 2 2 2 2 2 3 3 3 3 3 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 18 18 18 18 18 18 21 4 7 10 4 7 10 7 10 10 5 6 5 6 6 8 9 8 9 9 11 12 12 13 14 14 15 18 18 16 17 21 17 21 21 19 20 21 20 21 21 18 119.5152 119.1491 106.6898 98.5862 100.9345 157.2809 117.1472 89.1453 94.3185 113.8783 114.4254 118.4329 117.2515 112.0449 112.8568 114.2914 120.3313 120.4838 117.3912 119.7526 115.6583 124.5867 116.5418 124.453 118.5248 124.4055 111.6274 122.2511 106.6569 112.631 113.9287 106.755 110.4583 106.2239 111.4138 112.4361 108.2922 108.3436 110.3813 105.8326 115.8093 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 4 4 7 7 10 10 4 4 7 7 10 10 2 2 3 3 4 4 7 7 5 5 6 6 1 1 12 12 1 1 11 11 10 10 10 14 14 14 10 10 10 15 15 15 11 16 17 12 19 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 10 10 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 18 18 2 2 2 2 2 2 3 3 3 3 3 3 10 10 10 10 10 10 10 10 3 3 3 3 11 11 11 11 12 12 12 12 13 13 13 13 13 13 18 18 18 18 18 18 21 21 21 21 21 5 6 5 6 5 6 8 9 8 9 8 9 11 12 11 12 11 12 11 12 8 9 8 9 13 14 13 14 15 18 15 18 16 17 21 16 17 21 19 20 21 19 20 21 18 18 18 13 13 -39.062 -169.7442 164.5772 33.895 59.6716 -71.0106 -9.6637 127.8988 -129.6076 7.9548 99.0931 -123.3445 8.4965 -170.9578 18.607 -160.8474 129.154 -50.3004 -113.6844 66.8612 13.0547 -151.2976 152.4297 -11.9227 -159.9456 28.1494 19.4571 -152.448 27.4858 -167.2088 -151.9389 13.3666 -135.0123 108.1965 -12.8781 37.3935 -79.3977 159.5277 70.041 -168.1111 -51.5358 -124.2868 -2.4389 114.1364 -27.3024 92.7136 -151.8823 59.387 -62.8233 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 195 A 186 A 186 309 195 34 34 432.9289540030 21 21 21 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 -0.0115484179 0.000000 1.497202 0.000000 1.827448 1.462408 0.000000 1.092143 2.246225 2.264572 0.000000 2.184478 1.096184 2.206081 2.563971 0.000000 2.190315 1.095292 2.192074 3.155012 1.817296 0.000000 1.089511 2.240028 2.298247 1.861628 3.139725 2.545382 0.000000 2.465548 2.222742 1.091062 2.421821 2.544654 3.128176 3.093183 0.000000 2.484286 2.224666 1.091397 3.070273 3.137787 2.525652 2.488340 1.864734 0.000000 1.989038 2.812185 3.741858 2.254825 3.002831 3.121727 2.338733 4.305819 4.395587 0.000000 2.908356 3.107343 4.381327 3.344345 3.042876 3.114094 3.332789 5.004812 5.046732 1.353137 0.000000 2.853537 4.008723 4.669516 2.746432 4.219559 4.396799 2.950746 5.110472 5.268950 1.358689 2.400889 0.000000 4.279843 4.547679 5.810532 4.488704 4.291830 4.588577 4.699851 6.325499 6.531748 2.440713 1.514712 2.841843 0.000000 3.131001 2.865122 4.265514 3.813968 2.841312 2.536134 3.515102 5.006483 4.829040 2.167883 1.093184 3.372668 2.251861 0.000000 3.035204 4.372816 4.728182 2.581993 4.600747 4.946021 3.124536 4.991203 5.330798 2.173025 3.371069 1.093837 3.809212 4.320233 0.000000 5.006118 5.150049 6.481010 5.379075 4.967586 4.964565 5.292869 7.107686 7.099514 3.219606 2.120064 3.645732 1.111406 2.445155 4.686400 0.000000 4.761048 4.838640 6.125333 4.843425 4.333723 4.981304 5.370291 6.504001 6.957921 3.121826 2.190718 3.579966 1.103743 2.767514 4.401612 1.777848 0.000000 4.214885 5.180672 6.033757 4.214834 5.294397 5.377981 4.246084 6.533721 6.607273 2.370585 2.712369 1.505322 2.393283 3.696805 2.284689 2.942839 3.253666 0.000000 4.518864 5.415136 6.305755 4.752295 5.669880 5.401170 4.340415 6.955110 6.735123 2.753579 2.906594 2.170944 2.706854 3.672013 3.035583 2.861815 3.739655 1.108432 0.000000 5.026716 6.113500 6.845180 4.858241 6.214297 6.392456 5.021128 7.256755 7.419433 3.319213 3.775144 2.175838 3.289624 4.784740 2.510158 3.817045 3.999306 1.098313 1.789185 0.000000 4.665571 5.312433 6.378105 4.650630 5.150877 5.503180 4.968717 6.814869 7.091504 2.703877 2.446800 2.373123 1.403039 3.415473 3.182449 2.072149 2.012982 1.421985 2.085310 2.020031 0.000000 C8H12O 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 0 112.085 AuxInfo=1/0/N:1;2;3;10;11;12;13;18;21;4;5;6;7;8;9;14;15;16;17;19;20/rA:21nC0C0C0H0H0H0H0H0H0C0C0C0C0H0H0H0H0C0H0H0O0/rB:;;;;;;;;;;;;;;;;;;;;/rC:-1.901,-.572,.0375;-2.5703,.767,.0151;-3.6762,-.177,-.1418;-1.7604,-1.119,-.8973;-2.2895,1.3892,-.8426;-2.5118,1.3185,.9597;-1.9109,-1.1549,.9579;-4.0643,-.4109,-1.1343;-4.2881,-.4604,.7163;.0576,-.2306,.0975;.5142,1.0295,.2837;.8504,-1.3214,-.0692;1.9433,1.3009,-.1389;-.0275,1.81,.8244;.5622,-2.2149,-.6305;2.4123,1.8861,.6814;2.0063,1.922,-1.0491;2.2812,-1.0283,.295;2.3999,-.887,1.388;2.9671,-1.8233,-.0272;2.6886,.1419,-.4026; 4.1969081 0.8239721 0.7181691 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= 195 195 195 195 195 MxSgAt= 21 MxSgA2= 21. 1 open 1 1 1 -386.673735216248 -386.673735216 1 0.5300 3.824845516135e+02 -1.763031103897e+03 5.609554114819e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221144294 LenY= 3221105828 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. 0.5300 Using compressed storage, NAtomX= 21. Will process 22 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: UHF open shell wavefunction. IDoAtm=111111111111111111111 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. 6294 words used for storage of precomputed grid. Keep R1 and R2 ints in memory in canonical form, NReq=620452618. 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= 17391 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 66 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 63 vectors produced by pass 0 Test12= 1.57D-14 1.52D-09 XBig12= 2.10D+02 8.37D+00. AX will form 63 AO Fock derivatives at one time. 63 vectors produced by pass 1 Test12= 1.57D-14 1.52D-09 XBig12= 1.74D+01 5.34D-01. 63 vectors produced by pass 2 Test12= 1.57D-14 1.52D-09 XBig12= 7.65D-01 2.46D-01. 63 vectors produced by pass 3 Test12= 1.57D-14 1.52D-09 XBig12= 1.50D-02 2.18D-02. 63 vectors produced by pass 4 Test12= 1.57D-14 1.52D-09 XBig12= 1.47D-04 1.14D-03. 63 vectors produced by pass 5 Test12= 1.57D-14 1.52D-09 XBig12= 1.63D-06 1.51D-04. 63 vectors produced by pass 6 Test12= 1.57D-14 1.52D-09 XBig12= 1.67D-08 1.22D-05. 31 vectors produced by pass 7 Test12= 1.57D-14 1.52D-09 XBig12= 1.25D-10 1.03D-06. 4 vectors produced by pass 8 Test12= 1.57D-14 1.52D-09 XBig12= 8.47D-13 1.04D-07. 2 vectors produced by pass 9 Test12= 1.57D-14 1.52D-09 XBig12= 6.20D-15 7.02D-09. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 478 with 66 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 115.09 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 185.256 1.001 95.019 5.394 4.106 65.003 162.967 0.661 109.307 2.754 6.179 76.693 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 C C C H H H H H H C C C C H H H H C H H O 13 13 13 1 1 1 1 1 1 13 13 13 13 1 1 1 1 13 1 1 17 0.08023 0.00291 0.12588 0.01013 0.00118 0.00123 0.00809 -0.00536 -0.00494 0.32638 -0.07627 -0.09529 0.03572 0.00932 0.00863 -0.01019 -0.00766 0.02766 -0.00347 -0.00001 -0.02850 45.09947 1.63663 70.75540 22.63284 2.64038 2.73793 18.09058 -11.96815 -11.04307 183.45740 -42.86855 -53.56152 20.07623 20.82773 19.27890 -22.77196 -17.11166 15.54764 -7.75085 -0.01269 8.63879 16.09261 0.58399 25.24729 8.07596 0.94215 0.97696 6.45517 -4.27053 -3.94044 65.46216 -15.29656 -19.11208 7.16370 7.43185 6.87919 -8.12560 -6.10586 5.54778 -2.76569 -0.00453 3.08254 15.04356 0.54592 23.60146 7.54950 0.88074 0.91327 6.03437 -3.99215 -3.68357 61.19480 -14.29941 -17.86620 6.69671 6.94738 6.43075 -7.59591 -5.70783 5.18613 -2.58540 -0.00423 2.88159 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 -0.157658 0.003132 0.101045 0.004160 -0.003319 -0.003754 0.003706 -0.011978 -0.000848 0.282402 0.075754 0.160328 0.019521 0.006153 0.022097 -0.002231 -0.000583 0.016201 -0.000626 -0.004884 -0.107703 0.080951 0.024592 0.140278 0.004028 0.003931 0.002406 0.003085 -0.012774 -0.010910 -0.274284 0.213735 0.173527 -0.008249 0.002474 -0.011318 0.000232 -0.000767 -0.006882 -0.001044 0.002786 0.017133 0.076706 -0.027724 -0.241323 -0.008188 -0.000612 0.001348 -0.006790 0.024753 0.011758 -0.008117 -0.289489 -0.333854 -0.011271 -0.008627 -0.010779 0.001999 0.001350 -0.009318 0.001670 0.002098 0.090569 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 -0.060074 -0.038842 -0.368379 -0.001584 0.002312 0.001877 -0.002533 -0.010320 -0.005663 0.075983 0.074102 -0.103186 0.005193 0.025676 -0.021854 -0.001986 -0.000642 0.012019 -0.001256 0.000967 -0.095024 -0.026511 -0.001933 0.029811 0.000211 -0.003878 0.003952 0.002747 0.020396 -0.026363 -0.005457 -0.258509 0.215606 -0.012175 0.005388 -0.002394 -0.000587 0.002777 0.000084 -0.003603 -0.000399 0.003191 -0.006685 0.000903 -0.031762 -0.000515 -0.003833 0.004792 0.001098 0.011516 -0.015798 -0.053507 0.112247 0.207803 -0.004372 -0.011124 -0.014195 -0.000686 0.001521 -0.000391 0.000793 0.001681 -0.000526 0.9672 0.2299 0.108 -0.1106 -0.0016 0.9939 -0.2287 0.9732 -0.0239 -0.1749 0.0797 0.0952 -23.47 10.691 12.779 -8.375 3.815 4.56 -7.829 3.566 4.263 1 C 13 0.3863 0.2686 0.8824 0.6956 0.5434 -0.4699 -0.6058 0.7953 0.0231 -0.0283 -0.0259 0.0542 -3.797 -3.477 7.273 -1.355 -1.241 2.595 -1.267 -1.16 2.426 2 C 13 0.7227 0.6893 0.0506 -0.0775 0.0081 0.997 -0.6868 0.7244 -0.0593 -0.2483 -0.2439 0.4921 -33.313 -32.729 66.042 -11.887 -11.678 23.565 -11.112 -10.917 22.029 3 C 13 -0.0118 0.0405 0.9991 0.6946 0.7191 -0.0209 0.7193 -0.6937 0.0367 -0.0082 0.0025 0.0057 -4.381 1.341 3.04 -1.563 0.479 1.085 -1.461 0.447 1.014 4 H 1 0.8005 0.0439 0.5977 -0.4855 0.6321 0.6039 0.3513 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