Gaussian 16 GINC-N6012 ZW519 A-TS-cyclohexyne-fo-1_80_tight_redo ES64L-G16RevC.02 19-Jun-2025 Gaussian 16 7-Dec-2021 ES64L-G16RevC.02 22 22 31 31 182 (5D, 7F) def2SVP 60 60 60 C1[X(C8H14)] C1[X(C8H14)] C1[X(C8H14)] UwB97XD def2SVP Freq #p opt=(calcall,ts,noeigen,tight) freq uwb97xd guess=(mix,always) def2svp Int=UltraFine 96.0856 0 1 AuxInfo=1/0/N:1;2;3;4;7;8;15;19;5;6;9;10;11;12;13;14;16;17;18;20;21;22/rA:22nC0C0C0C0H0H0C0C0H0H0H0H0H0H0C0H0H0H0C0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;/rC:-.2284,-.1538,-.0253;.3295,1.2393,.0743;.494,-1.2054,-.0999;1.8276,1.2053,-.2804;-.208,1.937,-.5914;.1796,1.6215,1.1011;1.9722,-1.3416,-.1071;2.5586,.016,.3527;1.9308,1.1446,-1.3776;2.3054,2.1486,.0287;2.3256,-2.1528,.5496;2.323,-1.5919,-1.1234;2.4739,.0834,1.4509;3.6334,.0583,.114;-2.0911,-.1687,.0057;-2.1313,.3586,-.9481;-2.182,-1.251,.0223;-2.1042,.3816,.9474;-4.0935,-.0372,.0328;-4.4296,-.5583,-.8703;-4.4041,-.5363,.9572;-4.3249,1.0337,.0231; /u/local/apps/gaussian/G16_C02/g16_avx2/g16 /u/local/apps/gaussian/G16_C02/g16_avx2/l1.exe "/work/9544742.1.houk_pod_xgold.q/Gau-32380.inp" -scrdir="/work/9544742.1.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-cyclohexyne-fo-1_80_tight_redo 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 12 12 12 12 1 1 12 12 1 1 1 1 1 1 12 1 1 1 12 1 1 1 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 0 0 0 0 1 1 0 0 1 1 1 1 1 1 0 1 1 1 0 1 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /u/local/apps/gaussian/G16_C02/g16_avx2/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 1 1 1 2 2 2 3 4 4 4 7 7 7 8 8 15 15 15 15 19 19 19 2 3 15 4 5 6 7 8 9 10 8 11 12 13 14 16 17 18 19 20 21 22 1.504 1.278 1.863 1.5399 1.1039 1.1059 1.4845 1.5329 1.1037 1.1016 1.5486 1.102 1.1039 1.1035 1.1018 1.0906 1.0862 1.0908 2.0069 1.0955 1.0955 1.0957 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 2 2 3 1 1 1 4 4 5 1 2 2 2 8 8 9 3 3 3 8 8 11 4 4 4 7 7 13 1 1 1 16 16 16 17 17 18 15 15 15 20 20 21 1 1 1 2 2 2 2 2 2 3 4 4 4 4 4 4 7 7 7 7 7 7 8 8 8 8 8 8 15 15 15 15 15 15 15 15 15 19 19 19 19 19 19 3 15 15 4 5 6 5 6 6 7 8 9 10 9 10 10 8 11 12 11 12 12 7 13 14 13 14 14 16 17 18 17 18 19 18 19 19 20 21 22 21 22 22 123.8071 112.1605 124.0228 108.9769 111.3979 109.3502 110.4065 110.6914 105.9954 129.6872 112.7021 108.7288 109.7813 108.8638 109.9778 106.5881 107.1738 112.5808 109.9818 110.302 110.5954 106.247 112.1456 109.0844 110.2367 108.6586 109.8033 106.7485 91.054 95.2715 91.2774 119.4808 120.7055 86.7541 119.2374 88.9469 86.7517 105.2966 105.332 105.9397 113.0761 113.1319 113.1345 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A44 A45 1 1 15 15 19 19 16 16 -1 -2 177.8081 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 183.6089 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 3 3 3 15 15 15 2 15 2 2 2 3 3 3 1 1 1 5 5 5 6 6 6 1 1 1 2 2 2 9 9 9 10 10 10 3 3 3 11 11 11 12 12 12 16 16 16 17 17 17 18 18 18 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 3 3 3 4 4 4 4 4 4 4 4 4 7 7 7 7 7 7 7 7 7 15 15 15 15 15 15 15 15 15 2 2 2 2 2 2 3 3 15 15 15 15 15 15 4 4 4 4 4 4 4 4 4 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 19 19 19 19 19 19 19 19 19 4 5 6 4 5 6 7 7 16 17 18 16 17 18 8 9 10 8 9 10 8 9 10 8 11 12 7 13 14 7 13 14 7 13 14 4 13 14 4 13 14 4 13 14 20 21 22 20 21 22 20 21 22 13.9944 136.0517 -107.1218 -167.0999 -45.0426 71.7839 0.0857 -178.6915 65.5474 -174.7167 -55.1996 -115.5497 4.1862 123.7033 -42.8117 77.9793 -165.7705 -165.4666 -44.6756 71.5746 77.4815 -161.7275 -45.4773 14.0773 135.5328 -106.197 60.081 -60.337 -177.2437 -60.6327 178.9492 62.0426 -177.07 62.5119 -54.3947 -42.2234 78.4413 -165.1438 -165.102 -44.4373 71.9776 77.6592 -161.6761 -45.2612 59.6015 179.3591 -60.5095 -60.0055 59.7521 179.8835 -179.3685 -59.6109 60.5205 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 190 A 182 A 298 190 358.0654254199 22 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt Berny optimization. saddle point Step number 2 out of a maximum of 130 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. -0.16557 0.00095 0.00125 0.00313 0.00402 0.00675 0.00986 0.02507 0.02751 0.02916 0.03209 0.03845 0.03876 0.04054 0.04060 0.04233 0.04521 0.04758 0.04890 0.04931 0.05524 0.05616 0.06386 0.07043 0.07461 0.08046 0.08086 0.08371 0.08634 0.09087 0.09906 0.10131 0.10345 0.10534 0.10769 0.11694 0.12555 0.14694 0.19211 0.20338 0.24752 0.26233 0.26893 0.30487 0.31740 0.32832 0.33304 0.33448 0.33571 0.33654 0.33895 0.34053 0.34441 0.35710 0.35919 0.35942 0.36075 0.36660 0.37756 0.66965 3.464589726e-13 0.00000000e+00 Linear search 1 0.00000072 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 A42 A43 A44 A45 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 2.84213 2.41516 3.52064 2.91005 2.08615 2.08976 2.80521 2.89677 2.08577 2.08170 2.92649 2.08241 2.08604 2.08533 2.08212 2.06087 2.05257 2.06128 3.79257 2.07013 2.07018 2.07050 2.16085 1.95758 2.16459 1.90200 1.94426 1.90852 1.92696 1.93193 1.84997 2.26346 1.96702 1.89768 1.91605 1.90003 1.91947 1.86031 1.87054 1.96491 1.91954 1.92513 1.93025 1.85436 1.95731 1.90388 1.92399 1.89645 1.91643 1.86311 1.58920 1.66283 1.59309 2.08531 2.10674 1.51412 2.08107 1.55242 1.51408 1.83777 1.83839 1.84899 1.97355 1.97453 1.97457 3.10332 3.20461 0.24425 2.37455 -1.86963 -2.91645 -0.78615 1.25286 0.00150 -3.11875 1.14404 -3.04937 -0.96342 -2.01670 0.07306 2.15901 -0.74721 1.36099 -2.89324 -2.88794 -0.77974 1.24921 1.35230 -2.82268 -0.79373 0.24570 2.36550 -1.85349 1.04862 -1.05308 -3.09348 -1.05824 3.12326 1.08285 -3.09045 1.09104 -0.94936 -0.73694 1.36906 -2.88231 -2.88158 -0.77558 1.25624 1.35541 -2.82178 -0.78996 1.04023 3.13040 -1.05610 -1.04728 1.04288 3.13957 -3.13054 -1.04038 1.05631 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 2.84213 2.41516 3.52064 2.91005 2.08615 2.08976 2.80521 2.89677 2.08577 2.08170 2.92649 2.08241 2.08604 2.08533 2.08212 2.06087 2.05257 2.06128 3.79257 2.07013 2.07018 2.07050 2.16085 1.95758 2.16459 1.90200 1.94426 1.90852 1.92696 1.93193 1.84997 2.26346 1.96702 1.89768 1.91605 1.90003 1.91947 1.86031 1.87054 1.96491 1.91954 1.92513 1.93025 1.85436 1.95731 1.90388 1.92399 1.89645 1.91643 1.86311 1.58920 1.66283 1.59309 2.08531 2.10674 1.51412 2.08107 1.55242 1.51408 1.83777 1.83839 1.84899 1.97355 1.97453 1.97457 3.10332 3.20461 0.24425 2.37455 -1.86963 -2.91645 -0.78615 1.25286 0.00150 -3.11875 1.14405 -3.04937 -0.96342 -2.01670 0.07307 2.15902 -0.74721 1.36099 -2.89324 -2.88794 -0.77974 1.24921 1.35230 -2.82268 -0.79373 0.24570 2.36550 -1.85349 1.04862 -1.05308 -3.09348 -1.05824 3.12326 1.08285 -3.09045 1.09104 -0.94936 -0.73694 1.36906 -2.88231 -2.88158 -0.77558 1.25624 1.35541 -2.82178 -0.78996 1.04023 3.13040 -1.05610 -1.04728 1.04288 3.13957 -3.13054 -1.04038 1.05631 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000000 0.000000 0.000004 0.000001 0.000015 0.000010 0.000060 0.000040 YES YES YES YES 1.374984e-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 2 2 2 3 4 4 4 7 7 7 8 8 15 15 15 15 19 19 19 2 3 15 4 5 6 7 8 9 10 8 11 12 13 14 16 17 18 19 20 21 22 1.504 1.278 1.863 1.5399 1.1039 1.1059 1.4845 1.5329 1.1037 1.1016 1.5486 1.102 1.1039 1.1035 1.1018 1.0906 1.0862 1.0908 2.0069 1.0955 1.0955 1.0957 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 2 2 3 1 1 1 4 4 5 1 2 2 2 8 8 9 3 3 3 8 8 11 4 4 4 7 7 13 1 1 1 16 16 16 17 17 18 15 15 15 20 20 21 1 1 1 2 2 2 2 2 2 3 4 4 4 4 4 4 7 7 7 7 7 7 8 8 8 8 8 8 15 15 15 15 15 15 15 15 15 19 19 19 19 19 19 3 15 15 4 5 6 5 6 6 7 8 9 10 9 10 10 8 11 12 11 12 12 7 13 14 13 14 14 16 17 18 17 18 19 18 19 19 20 21 22 21 22 22 123.8075 112.1609 124.022 108.9767 111.398 109.3502 110.4066 110.6915 105.9954 129.6867 112.7021 108.7288 109.7813 108.8638 109.9778 106.5881 107.1739 112.5808 109.9818 110.302 110.5954 106.247 112.1455 109.0844 110.2367 108.6587 109.8034 106.7484 91.0545 95.273 91.2776 119.4796 120.7074 86.7528 119.2363 88.9472 86.7505 105.2963 105.3318 105.9393 113.0763 113.1321 113.1348 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A44 1 15 19 16 -1 177.8074 -DE/DX|=|0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 3 3 3 15 15 15 2 15 2 2 2 3 3 3 1 1 1 5 5 5 6 6 6 1 1 1 2 2 2 9 9 9 10 10 10 3 3 3 11 11 11 12 12 12 16 16 16 17 17 17 18 18 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 3 3 3 4 4 4 4 4 4 4 4 4 7 7 7 7 7 7 7 7 7 15 15 15 15 15 15 15 15 2 2 2 2 2 2 3 3 15 15 15 15 15 15 4 4 4 4 4 4 4 4 4 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 19 19 19 19 19 19 19 19 4 5 6 4 5 6 7 7 16 17 18 16 17 18 8 9 10 8 9 10 8 9 10 8 11 12 7 13 14 7 13 14 7 13 14 4 13 14 4 13 14 4 13 14 20 21 22 20 21 22 20 21 13.9944 136.0517 -107.1217 -167.1003 -45.0431 71.7835 0.0857 -178.691 65.5489 -174.7162 -55.2001 -115.5486 4.1863 123.7024 -42.8118 77.9791 -165.7706 -165.4667 -44.6758 71.5745 77.4813 -161.7278 -45.4775 14.0774 135.5329 -106.1969 60.0813 -60.3368 -177.2434 -60.6324 178.9495 62.0429 -177.0697 62.5122 -54.3944 -42.2237 78.4411 -165.144 -165.1023 -44.4375 71.9774 77.659 -161.6763 -45.2614 59.6009 179.3585 -60.5101 -60.005 59.7526 179.884 -179.3669 -59.6093 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0127062700 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 96.0856 AuxInfo=1/0/N:1;2;3;4;7;8;15;19;5;6;9;10;11;12;13;14;16;17;18;20;21;22/rA:22nC0C0C0C0H0H0C0C0H0H0H0H0H0H0C0H0H0H0C0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;/rC:-.2284,-.1538,-.0253;.3295,1.2393,.0743;.494,-1.2055,-.0999;1.8276,1.2054,-.2804;-.208,1.937,-.5914;.1796,1.6215,1.1011;1.9722,-1.3416,-.1071;2.5586,.016,.3527;1.9308,1.1446,-1.3776;2.3054,2.1486,.0287;2.3256,-2.1528,.5497;2.323,-1.5919,-1.1233;2.4739,.0834,1.4509;3.6334,.0583,.114;-2.0911,-.1687,.0057;-2.1313,.3586,-.9481;-2.182,-1.251,.0223;-2.1042,.3815,.9474;-4.0935,-.0372,.0328;-4.4296,-.5583,-.8703;-4.4041,-.5363,.9572;-4.3249,1.0337,.0231; 0.000000 1.503990 0.000000 1.278046 2.456496 0.000000 2.477838 1.539934 2.761007 0.000000 2.166147 1.103944 3.257163 2.185314 0.000000 2.141743 1.105853 3.087552 2.190371 1.764770 0.000000 2.502018 3.064710 1.484454 2.556913 3.966912 3.667829 0.000000 2.817688 2.557983 2.441198 1.532906 3.497944 2.966096 1.548632 0.000000 2.859518 2.163596 3.036443 1.103743 2.412473 3.072156 2.792376 2.159195 0.000000 3.424056 2.175571 3.814098 1.101590 2.597371 2.438627 3.508669 2.171903 1.768046 0.000000 3.293887 3.964501 2.161988 3.494907 4.944429 4.376660 1.101965 2.190163 3.839751 4.332903 0.000000 3.127867 3.663931 2.131220 2.963223 4.375113 4.457411 1.103885 2.195340 2.776202 3.913938 1.764527 0.000000 3.088330 2.798151 2.825937 2.161873 3.846940 2.784215 2.170132 1.103511 3.069465 2.513159 2.415562 3.075073 0.000000 3.870190 3.508928 3.391021 2.175365 4.333970 3.917529 2.183668 1.101809 2.510803 2.477944 2.605659 2.443680 1.769878 0.000000 1.863025 2.801191 2.787247 4.162517 2.887348 3.092120 4.230681 4.666349 4.451308 4.969906 4.872371 4.773316 4.794941 5.730094 0.000000 2.175992 2.806446 3.171404 4.103125 2.513456 3.336793 4.520649 4.879001 4.159638 4.882842 5.330507 4.865783 5.199820 5.869425 1.090565 0.000000 2.241087 3.537196 2.679147 4.711913 3.799520 3.871966 4.157156 4.918105 4.961207 5.629715 4.627062 4.660852 5.049596 5.961697 1.086175 1.880163 0.000000 2.179742 2.724127 3.219611 4.200632 2.895335 2.603247 4.549487 4.714798 4.719001 4.838489 5.119019 5.270910 4.615321 5.806853 1.090783 1.895782 1.878018 0.000000 3.867302 4.603725 4.735783 6.058225 4.402798 4.706641 6.205931 6.660064 6.299060 6.761959 6.778504 6.702634 6.719856 7.727988 2.006897 2.229152 2.264352 2.229207 0.000000 4.304383 5.174233 5.025362 6.527747 4.911864 5.466541 6.494529 7.117665 6.603923 7.314088 7.084611 6.835932 7.311497 8.146284 2.527383 2.475707 2.515641 3.097579 1.095464 0.000000 4.306741 5.132188 5.055340 6.587836 5.111068 5.068286 6.514448 7.010729 6.957565 7.286184 6.933120 7.120161 6.923486 8.103512 2.527920 3.097841 2.514463 2.476334 1.095492 1.827810 0.000000 4.265398 4.659197 5.315123 6.162394 4.259424 4.668860 6.731412 6.966163 6.411526 6.723386 7.393258 7.238955 7.011779 8.018405 2.536898 2.492144 3.132371 2.492218 1.095663 1.828541 1.828592 0.000000 C8H14 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 96.0856 AuxInfo=1/0/N:1;2;3;4;7;8;15;19;5;6;9;10;11;12;13;14;16;17;18;20;21;22/rA:22nC0C0C0C0H0H0C0C0H0H0H0H0H0H0C0H0H0H0C0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;/rC:-.2284,-.1538,-.0253;.3295,1.2393,.0743;.494,-1.2055,-.0999;1.8276,1.2054,-.2804;-.208,1.937,-.5914;.1796,1.6215,1.1011;1.9722,-1.3416,-.1071;2.5586,.016,.3527;1.9308,1.1446,-1.3776;2.3054,2.1486,.0287;2.3256,-2.1528,.5497;2.323,-1.5919,-1.1233;2.4739,.0834,1.4509;3.6334,.0583,.114;-2.0911,-.1687,.0057;-2.1313,.3586,-.9481;-2.182,-1.251,.0223;-2.1042,.3815,.9474;-4.0935,-.0372,.0328;-4.4296,-.5583,-.8703;-4.4041,-.5363,.9572;-4.3249,1.0337,.0231; 4.5069521 0.9212483 0.7974288 -10.31600 -10.30462 -10.30381 -10.29551 -10.29407 -10.29207 -10.28288 -10.27755 -0.92615 -0.83922 -0.82564 -0.79089 -0.72039 -0.70406 -0.66916 -0.56915 -0.54887 -0.52779 -0.52053 -0.51347 -0.50909 -0.48132 -0.46856 -0.45565 -0.45423 -0.43591 -0.42307 -0.40691 -0.38250 -0.31446 -0.27587 0.01902 0.12134 0.13282 0.14766 0.16918 0.17559 0.19710 0.20506 0.21376 0.21937 0.22166 0.22750 0.22932 0.24463 0.24767 0.25448 0.26833 0.28631 0.31711 0.33412 0.34092 0.40041 0.46461 0.49331 0.50689 0.51945 0.52401 0.52981 0.53888 0.55891 0.58415 0.59094 0.61436 0.64402 0.66673 0.68274 0.68953 0.69751 0.71438 0.72237 0.72484 0.73016 0.74171 0.75430 0.75817 0.76383 0.76971 0.77260 0.78006 0.78479 0.78626 0.78835 0.79886 0.80240 0.80828 0.81530 0.82618 0.85220 0.87304 0.90314 0.92193 0.92528 1.03369 1.06492 1.11599 1.13451 1.16295 1.20092 1.26025 1.29201 1.31302 1.32614 1.33699 1.37135 1.42378 1.44462 1.54076 1.55650 1.56353 1.58005 1.59590 1.62052 1.65937 1.69093 1.74075 1.74482 1.78838 1.80442 1.81806 1.82328 1.84214 1.85276 1.87075 1.87596 1.87904 1.90682 1.91857 1.92063 1.93163 1.96043 1.96967 1.97577 1.97907 1.98745 2.03945 2.04694 2.05680 2.09318 2.10679 2.11458 2.13400 2.19271 2.21242 2.26233 2.27153 2.27891 2.29575 2.30442 2.34477 2.34761 2.36646 2.39496 2.42431 2.45645 2.51144 2.52649 2.53974 2.54671 2.55369 2.61042 2.64850 2.68790 2.70915 2.73184 2.78476 2.84680 2.86869 2.87439 2.97801 2.98227 2.99910 3.01191 3.01532 3.02560 3.03765 3.07984 3.08774 3.10071 3.11889 3.15765 3.24649 -10.31384 -10.30361 -10.30331 -10.30083 -10.29475 -10.29435 -10.28947 -10.26696 -0.92328 -0.84182 -0.82080 -0.79762 -0.73178 -0.70121 -0.66709 -0.56722 -0.54551 -0.53176 -0.52381 -0.51047 -0.50748 -0.48246 -0.47248 -0.45798 -0.45698 -0.44147 -0.41618 -0.40643 -0.39391 -0.31134 -0.24777 0.01594 0.12362 0.13283 0.14889 0.16936 0.17543 0.19534 0.20607 0.21222 0.21664 0.21874 0.22244 0.22903 0.24354 0.24561 0.25142 0.26697 0.28620 0.31835 0.33711 0.34214 0.40185 0.46529 0.49283 0.50721 0.51851 0.52321 0.53152 0.54229 0.55612 0.55814 0.60943 0.61719 0.64703 0.67210 0.68181 0.68781 0.70151 0.71813 0.71980 0.72496 0.73290 0.74284 0.75437 0.75660 0.76085 0.76945 0.77140 0.77743 0.78066 0.78377 0.78997 0.79889 0.80195 0.80678 0.81530 0.82732 0.85107 0.87599 0.90421 0.90848 0.92538 1.03621 1.06371 1.11450 1.13563 1.16397 1.20589 1.25622 1.28888 1.30570 1.31841 1.33399 1.37328 1.42448 1.44714 1.54074 1.55270 1.56263 1.57984 1.59657 1.62141 1.65985 1.69185 1.74571 1.75112 1.79203 1.80347 1.81585 1.82076 1.84214 1.85141 1.87029 1.87496 1.87818 1.90732 1.91918 1.91974 1.93276 1.96211 1.96955 1.97913 1.98185 1.98830 2.04182 2.04563 2.05616 2.08018 2.08753 2.11701 2.14398 2.19954 2.21292 2.26720 2.27390 2.28239 2.29762 2.30614 2.34247 2.34713 2.35978 2.39670 2.42504 2.45761 2.51244 2.52490 2.53058 2.53310 2.55184 2.61309 2.64871 2.68973 2.71552 2.73271 2.78874 2.84507 2.85778 2.87549 2.97517 2.97646 2.99229 3.01165 3.01512 3.02094 3.03584 3.08152 3.08941 3.10581 3.11978 3.15998 3.25241 1-A. 0.1660 1.0524 0.1002 1.0701 -49.7940 -52.1645 -51.5650 -0.6062 -0.0970 -0.0146 1.3805 -0.9900 -0.3905 -0.6062 -0.0970 -0.0146 13.5660 4.3109 0.3655 -0.0550 -3.0124 -0.9955 -1.2126 1.5758 0.8264 0.3965 -1726.4429 -358.7748 -105.8253 1.4259 -1.8666 -2.0954 -1.5942 -1.0846 0.5109 -323.6187 -285.4711 -76.7249 0.4611 2.1205 -0.6130 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 96.0856 AuxInfo=1/0/N:1;2;3;4;7;8;15;19;5;6;9;10;11;12;13;14;16;17;18;20;21;22/rA:22nC0C0C0C0H0H0C0C0H0H0H0H0H0H0C0H0H0H0C0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;/rC:-.2284,-.1538,-.0253;.3295,1.2393,.0743;.494,-1.2055,-.0999;1.8276,1.2054,-.2804;-.208,1.937,-.5914;.1796,1.6215,1.1011;1.9722,-1.3416,-.1071;2.5586,.016,.3527;1.9308,1.1447,-1.3776;2.3054,2.1486,.0287;2.3256,-2.1528,.5496;2.323,-1.5919,-1.1234;2.4739,.0834,1.4509;3.6334,.0583,.114;-2.0911,-.1688,.0057;-2.1313,.3586,-.9481;-2.182,-1.251,.0223;-2.1042,.3815,.9474;-4.0936,-.0372,.0328;-4.4297,-.5583,-.8703;-4.4042,-.5363,.9572;-4.3249,1.0337,.0231; 0.000000 1.503991 0.000000 1.278046 2.456500 0.000000 2.477835 1.539933 2.761010 0.000000 2.166149 1.103944 3.257167 2.185314 0.000000 2.141744 1.105853 3.087555 2.190371 1.764770 0.000000 2.502014 3.064709 1.484455 2.556911 3.966912 3.667828 0.000000 2.817683 2.557981 2.441201 1.532905 3.497943 2.966093 1.548632 0.000000 2.859514 2.163595 3.036443 1.103743 2.412475 3.072157 2.792372 2.159194 0.000000 3.424055 2.175570 3.814103 1.101590 2.597371 2.438629 3.508668 2.171903 1.768046 0.000000 3.293884 3.964502 2.161988 3.494906 4.944430 4.376660 1.101965 2.190163 3.839747 4.332904 0.000000 3.127863 3.663930 2.131221 2.963220 4.375111 4.457409 1.103885 2.195340 2.776195 3.913934 1.764527 0.000000 3.088324 2.798148 2.825938 2.161873 3.846937 2.784209 2.170132 1.103511 3.069465 2.513161 2.415565 3.075073 0.000000 3.870186 3.508927 3.391025 2.175364 4.333970 3.917525 2.183669 1.101809 2.510804 2.477942 2.605658 2.443682 1.769878 0.000000 1.863043 2.801213 2.787253 4.162537 2.887374 3.092137 4.230689 4.666361 4.451328 4.969928 4.872375 4.773326 4.794947 5.730108 0.000000 2.176017 2.806491 3.171414 4.103167 2.513510 3.336834 4.520665 4.879032 4.159680 4.882889 5.330519 4.865798 5.199846 5.869459 1.090567 0.000000 2.241126 3.537231 2.679178 4.711950 3.799554 3.871993 4.157188 4.918138 4.961245 5.629751 4.627089 4.660888 5.049620 5.961732 1.086174 1.880152 0.000000 2.179761 2.724158 3.219616 4.200658 2.895372 2.603275 4.549494 4.714811 4.719028 4.838520 5.119021 5.270919 4.615328 5.806869 1.090784 1.895802 1.878006 0.000000 3.867360 4.603768 4.735841 6.058272 4.402836 4.706672 6.205989 6.660113 6.299110 6.762000 6.778561 6.702696 6.719895 7.728039 2.006940 2.229168 2.264394 2.229224 0.000000 4.304443 5.174281 5.025423 6.527802 4.911909 5.466575 6.494594 7.117721 6.603985 7.314137 7.084674 6.836004 7.311542 8.146345 2.527417 2.475714 2.515676 3.097588 1.095464 0.000000 4.306798 5.132225 5.055403 6.587878 5.111098 5.068310 6.514510 7.010776 6.957611 7.286218 6.933184 7.120228 6.923523 8.103561 2.527954 3.097851 2.514506 2.476336 1.095492 1.827812 0.000000 4.265432 4.659217 5.315158 6.162414 4.259440 4.668872 6.731444 6.966187 6.411550 6.723402 7.393292 7.238990 7.011796 8.018429 2.536931 2.492158 3.132402 2.492241 1.095663 1.828543 1.828594 0.000000 C8H14 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 96.0856 AuxInfo=1/0/N:1;2;3;4;7;8;15;19;5;6;9;10;11;12;13;14;16;17;18;20;21;22/rA:22nC0C0C0C0H0H0C0C0H0H0H0H0H0H0C0H0H0H0C0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;/rC:-.2284,-.1538,-.0253;.3295,1.2393,.0743;.494,-1.2055,-.0999;1.8276,1.2054,-.2804;-.208,1.937,-.5914;.1796,1.6215,1.1011;1.9722,-1.3416,-.1071;2.5586,.016,.3527;1.9308,1.1447,-1.3776;2.3054,2.1486,.0287;2.3256,-2.1528,.5496;2.323,-1.5919,-1.1233;2.4739,.0834,1.4509;3.6334,.0583,.114;-2.0911,-.1688,.0057;-2.1313,.3586,-.9481;-2.182,-1.251,.0223;-2.1042,.3815,.9474;-4.0936,-.0372,.0328;-4.4297,-.5583,-.8703;-4.4042,-.5363,.9572;-4.3249,1.0337,.0231; 4.5069431 0.9212358 0.7974194 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 96.0856 AuxInfo=1/0/N:1;2;3;4;7;8;15;19;5;6;9;10;11;12;13;14;16;17;18;20;21;22/rA:22nC0C0C0C0H0H0C0C0H0H0H0H0H0H0C0H0H0H0C0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;/rC:-.2284,-.1538,-.0253;.3295,1.2393,.0743;.494,-1.2055,-.0999;1.8276,1.2054,-.2804;-.208,1.937,-.5914;.1796,1.6215,1.1011;1.9722,-1.3416,-.1071;2.5586,.016,.3527;1.9308,1.1447,-1.3776;2.3054,2.1486,.0287;2.3256,-2.1528,.5496;2.323,-1.5919,-1.1234;2.4739,.0834,1.4509;3.6334,.0583,.114;-2.0911,-.1688,.0057;-2.1313,.3586,-.9481;-2.182,-1.251,.0223;-2.1042,.3815,.9474;-4.0936,-.0372,.0328;-4.4297,-.5583,-.8703;-4.4042,-.5363,.9572;-4.3249,1.0337,.0231; 0.000000 1.503991 0.000000 1.278046 2.456500 0.000000 2.477835 1.539933 2.761010 0.000000 2.166149 1.103944 3.257167 2.185314 0.000000 2.141744 1.105853 3.087555 2.190371 1.764770 0.000000 2.502014 3.064709 1.484455 2.556911 3.966912 3.667828 0.000000 2.817683 2.557981 2.441201 1.532905 3.497943 2.966093 1.548632 0.000000 2.859514 2.163595 3.036443 1.103743 2.412475 3.072157 2.792372 2.159194 0.000000 3.424055 2.175570 3.814103 1.101590 2.597371 2.438629 3.508668 2.171903 1.768046 0.000000 3.293884 3.964502 2.161988 3.494906 4.944430 4.376660 1.101965 2.190163 3.839747 4.332904 0.000000 3.127863 3.663930 2.131221 2.963220 4.375111 4.457409 1.103885 2.195340 2.776195 3.913934 1.764527 0.000000 3.088324 2.798148 2.825938 2.161873 3.846937 2.784209 2.170132 1.103511 3.069465 2.513161 2.415565 3.075073 0.000000 3.870186 3.508927 3.391025 2.175364 4.333970 3.917525 2.183669 1.101809 2.510804 2.477942 2.605658 2.443682 1.769878 0.000000 1.863043 2.801213 2.787253 4.162537 2.887374 3.092137 4.230689 4.666361 4.451328 4.969928 4.872375 4.773326 4.794947 5.730108 0.000000 2.176017 2.806491 3.171414 4.103167 2.513510 3.336834 4.520665 4.879032 4.159680 4.882889 5.330519 4.865798 5.199846 5.869459 1.090567 0.000000 2.241126 3.537231 2.679178 4.711950 3.799554 3.871993 4.157188 4.918138 4.961245 5.629751 4.627089 4.660888 5.049620 5.961732 1.086174 1.880152 0.000000 2.179761 2.724158 3.219616 4.200658 2.895372 2.603275 4.549494 4.714811 4.719028 4.838520 5.119021 5.270919 4.615328 5.806869 1.090784 1.895802 1.878006 0.000000 3.867360 4.603768 4.735841 6.058272 4.402836 4.706672 6.205989 6.660113 6.299110 6.762000 6.778561 6.702696 6.719895 7.728039 2.006940 2.229168 2.264394 2.229224 0.000000 4.304443 5.174281 5.025423 6.527802 4.911909 5.466575 6.494594 7.117721 6.603985 7.314137 7.084674 6.836004 7.311542 8.146345 2.527417 2.475714 2.515676 3.097588 1.095464 0.000000 4.306798 5.132225 5.055403 6.587878 5.111098 5.068310 6.514510 7.010776 6.957611 7.286218 6.933184 7.120228 6.923523 8.103561 2.527954 3.097851 2.514506 2.476336 1.095492 1.827812 0.000000 4.265432 4.659217 5.315158 6.162414 4.259440 4.668872 6.731444 6.966187 6.411550 6.723402 7.393292 7.238990 7.011796 8.018429 2.536931 2.492158 3.132402 2.492241 1.095663 1.828543 1.828594 0.000000 C8H14 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 96.0856 AuxInfo=1/0/N:1;2;3;4;7;8;15;19;5;6;9;10;11;12;13;14;16;17;18;20;21;22/rA:22nC0C0C0C0H0H0C0C0H0H0H0H0H0H0C0H0H0H0C0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;/rC:-.2284,-.1538,-.0253;.3295,1.2393,.0743;.494,-1.2055,-.0999;1.8276,1.2054,-.2804;-.208,1.937,-.5914;.1796,1.6215,1.1011;1.9722,-1.3416,-.1071;2.5586,.016,.3527;1.9308,1.1447,-1.3776;2.3054,2.1486,.0287;2.3256,-2.1528,.5496;2.323,-1.5919,-1.1233;2.4739,.0834,1.4509;3.6334,.0583,.114;-2.0911,-.1688,.0057;-2.1313,.3586,-.9481;-2.182,-1.251,.0223;-2.1042,.3815,.9474;-4.0936,-.0372,.0328;-4.4297,-.5583,-.8703;-4.4042,-.5363,.9572;-4.3249,1.0337,.0231; 4.5069431 0.9212358 0.7974194 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= 190 190 190 190 190 MxSgAt= 22 MxSgA2= 22. NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 190 190 190 190 190 MxSgAt= 22 MxSgA2= 22. 1 0.7126 Using compressed storage, NAtomX= 22. Will process 23 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: UHF open shell wavefunction. IDoAtm=1111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. 6613 words used for storage of precomputed grid. Keep R1 and R2 ints in memory in canonical form, NReq=569948259. 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= 16653 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. MDV= 3221225472 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 0. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 66 vectors produced by pass 0 Test12= 1.36D-14 1.45D-09 XBig12= 1.68D+02 6.78D+00. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 1.36D-14 1.45D-09 XBig12= 1.03D+01 5.08D-01. 66 vectors produced by pass 2 Test12= 1.36D-14 1.45D-09 XBig12= 4.20D-01 1.24D-01. 66 vectors produced by pass 3 Test12= 1.36D-14 1.45D-09 XBig12= 6.65D-03 1.28D-02. 66 vectors produced by pass 4 Test12= 1.36D-14 1.45D-09 XBig12= 6.72D-05 1.09D-03. 66 vectors produced by pass 5 Test12= 1.36D-14 1.45D-09 XBig12= 4.72D-07 7.10D-05. 66 vectors produced by pass 6 Test12= 1.36D-14 1.45D-09 XBig12= 3.77D-09 5.99D-06. 28 vectors produced by pass 7 Test12= 1.36D-14 1.45D-09 XBig12= 2.54D-11 3.94D-07. 6 vectors produced by pass 8 Test12= 1.36D-14 1.45D-09 XBig12= 1.60D-13 3.22D-08. 2 vectors produced by pass 9 Test12= 1.36D-14 1.45D-09 XBig12= 1.09D-15 2.38D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 498 with 69 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 110.29 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 175.506 -14.145 87.707 -1.479 1.050 67.658 147.204 -18.857 100.751 -2.034 1.971 79.002 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 C C C C H H C C H H H H H H C H H H C H H H 13 13 13 13 1 1 13 13 1 1 1 1 1 1 13 1 1 1 13 1 1 1 -0.27427 0.06223 0.39146 -0.01504 -0.00260 -0.00250 0.00852 0.03286 0.00033 0.00051 0.00475 0.00189 -0.00065 0.00236 -0.04393 -0.01790 -0.01580 -0.01741 -0.33770 0.00614 0.00610 0.00632 -154.16592 34.98169 220.03884 -8.45285 -5.81383 -5.59347 4.78996 18.47024 0.74519 1.12946 10.61559 4.21325 -1.46042 5.28170 -24.69217 -40.01002 -35.31370 -38.90021 -189.81714 13.71651 13.62738 14.12675 -55.01023 12.48234 78.51533 -3.01619 -2.07452 -1.99589 1.70918 6.59064 0.26590 0.40302 3.78791 1.50339 -0.52111 1.88464 -8.81078 -14.27657 -12.60081 -13.88056 -67.73148 4.89439 4.86259 5.04078 -51.42422 11.66864 73.39706 -2.81957 -1.93928 -1.86578 1.59776 6.16101 0.24857 0.37675 3.54098 1.40539 -0.48714 1.76179 -8.23642 -13.34591 -11.77938 -12.97571 -63.31618 4.57533 4.54560 4.71218 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 -0.296439 -0.021663 -0.137254 -0.016272 -0.001541 -0.004626 0.053537 -0.012362 -0.002670 -0.001572 0.010396 0.008839 -0.003071 0.004913 0.198905 -0.009696 0.002042 -0.010114 -0.626457 -0.000405 0.000596 0.002611 0.277919 0.053916 0.357788 0.012553 0.000078 0.000605 -0.024522 0.036425 0.004200 0.002180 -0.004507 -0.007470 -0.000640 -0.001218 -0.093198 0.003911 0.004440 0.004030 0.311910 0.019839 0.021473 -0.042235 0.018520 -0.032253 -0.220534 0.003719 0.001463 0.004021 -0.029015 -0.024063 -0.001530 -0.000608 -0.005888 -0.001370 0.003711 -0.003695 -0.105707 0.005786 -0.006482 0.006084 0.314547 -0.019434 -0.022069 0.039624 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 -0.056682 0.026358 0.508421 0.001883 -0.004732 -0.003085 0.027112 0.035419 0.001229 0.000038 -0.007341 0.000501 0.004131 0.002561 -0.038140 -0.006014 0.004698 -0.005492 0.052283 -0.010091 -0.008637 0.017036 -0.002752 0.002908 0.034386 0.004490 0.003954 -0.002552 0.001770 0.010206 0.000501 0.000035 0.008572 -0.009897 0.001795 -0.001456 -0.004455 0.005938 -0.001011 -0.005437 0.012637 -0.019046 0.018563 0.000290 0.017834 0.008192 0.040394 0.000318 -0.001427 0.000807 -0.001982 0.018300 -0.002509 -0.000424 -0.003072 0.002105 0.004638 0.001346 0.001034 -0.005760 0.000044 0.006282 -0.000690 -0.034186 0.033504 0.000782 0.9953 0.0972 0.0031 0.0034 -0.0675 0.9977 -0.0972 0.993 0.0675 -0.302 0.0173 0.2847 -40.523 2.322 38.201 -14.46 0.829 13.631 -13.517 0.775 12.743 1 C 13 -0.123 -0.056 0.9908 0.9463 -0.3073 0.1001 0.2989 0.95 0.0908 -0.0331 -0.0299 0.063 -4.439 -4.014 8.453 -1.584 -1.432 3.016 -1.481 -1.339 2.82 2 C 13 0.8482 -0.5286 -0.0333 -0.0027 -0.067 0.9977 0.5297 0.8462 0.0583 -0.4555 -0.2233 0.6788 -61.119 -29.97 91.089 -21.809 -10.694 32.503 -20.387 -9.997 30.384 3 C 13 0.9765 -0.0593 -0.2073 0.2018 -0.087 0.9756 0.0759 0.9944 0.073 -0.0173 0.0046 0.0127 -2.327 0.62 1.707 -0.83 0.221 0.609 -0.776 0.207 0.569 4 C 13 0.7926 0.5249 -0.3102 -0.1404 0.6523 0.7449 0.5934 -0.5468 0.5907 -0.0062 -5.0E-4 0.0068 -3.32 -0.284 3.604 -1.185 -0.101 1.286 -1.108 -0.095 1.202 5 H 1 0.9069 0.375 0.1923 -0.2552 0.8518 -0.4575 -0.3353 0.3658 0.8682 -0.0064 0.0011 0.0053 -3.438 0.585 2.853 -1.227 0.209 1.018 -1.147 0.195 0.952 6 H 1 -0.275 0.8616 0.4267 0.117 -0.4105 0.9043 0.9543 0.2986 0.012 -0.0342 -0.0279 0.062 -4.584 -3.742 8.326 -1.636 -1.335 2.971 -1.529 -1.248 2.777 7 C 13 0.8828 -0.3933 -0.2569 0.1257 -0.3292 0.9359 0.4527 0.8584 0.2411 -0.0311 -0.0291 0.0602 -4.175 -3.909 8.084 -1.49 -1.395 2.885 -1.393 -1.304 2.697 8 C 13 0.761 -0.3062 -0.5719 0.6369 0.1849 0.7484 0.1234 0.9338 -0.3357 -0.0035 -0.0017 0.0053 -1.889 -0.92 2.809 -0.674 -0.328 1.002 -0.63 -0.307 0.937 9 H 1 0.999 -0.0148 -0.043 0.0447 0.1464 0.9882 0.0084 0.9891 -0.1469 -0.0016 -7.0E-4 0.0022 -0.84 -0.357 1.197 -0.3 -0.127 0.427 -0.28 -0.119 0.399 10 H 1 -0.4038 -0.0306 0.9143 0.3057 0.9375 0.1664 0.8622 -0.3467 0.3692 -0.0096 -0.0074 0.017 -5.107 -3.973 9.08 -1.822 -1.418 3.24 -1.703 -1.325 3.029 11 H 1 -0.3473 0.7144 -0.6075 0.3916 0.6991 0.5983 0.8521 -0.0301 -0.5225 -0.0095 -0.0054 0.0149 -5.07 -2.875 7.945 -1.809 -1.026 2.835 -1.691 -0.959 2.65 12 H 1 0.7281 -0.6628 0.1748 -0.5987 -0.4907 0.633 0.3338 0.5655 0.7542 -0.0064 -0.0016 0.008 -3.415 -0.844 4.26 -1.219 -0.301 1.52 -1.139 -0.282 1.421 13 H 1 0.2502 -0.4812 0.8401 -0.221 0.8164 0.5335 0.9426 0.3191 -0.0979 -0.0049 -0.001 0.0059 -2.614 -0.551 3.165 -0.933 -0.196 1.129 -0.872 -0.184 1.056 14 H 1 0.007 -0.0607 0.9981 0.128 0.99 0.0593 0.9917 -0.1274 -0.0147 -0.1058 -0.0981 0.2039 -14.197 -13.16 27.357 -5.066 -4.696 9.762 -4.736 -4.39 9.125 15 C 13 0.9396 0.2632 -0.219 -0.0494 0.7372 0.6739 0.3388 -0.6223 0.7057 -0.0128 -0.001 0.0137 -6.811 -0.508 7.318 -2.43 -0.181 2.611 -2.272 -0.169 2.441 16 H 1 0.1518 -0.0683 0.986 0.7732 -0.6132 -0.1615 0.6157 0.787 -0.0403 -0.0066 -0.0015 0.0081 -3.543 -0.786 4.329 -1.264 -0.28 1.545 -1.182 -0.262 1.444 17 H 1 0.9509 0.2398 0.1959 -0.0491 0.7415 -0.6692 -0.3057 0.6267 0.7168 -0.0126 -0.0013 0.0139 -6.733 -0.681 7.413 -2.402 -0.243 2.645 -2.246 -0.227 2.473 18 H 1 0.9984 -0.0555 -0.0134 0.0068 -0.1174 0.9931 0.0566 0.9915 0.1169 -0.6295 0.3147 0.3148 -84.477 42.232 42.245 -30.143 15.069 15.074 -28.178 14.087 14.091 19 C 13 0.4066 0.4545 0.7926 0.9133 -0.2246 -0.3397 0.0236 0.862 -0.5064 -0.0488 0.0092 0.0396 -26.041 4.888 21.153 -9.292 1.744 7.548 -8.686 1.631 7.056 20 H 1 -0.3829 -0.4359 0.8145 0.923 -0.2161 0.3183 0.0373 0.8737 0.4851 -0.0487 0.009 0.0397 -25.997 4.812 21.185 -9.276 1.717 7.559 -8.672 1.605 7.067 21 H 1 6.52922732e-02 4.14035904e-01 3.94087737e-02 1.75505825e+02 -1.41451026e+01 8.77065143e+01 -1.47880492e+00 1.04950416e+00 6.76581872e+01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 6 6 6 6 1 1 6 6 1 1 1 1 1 1 6 1 1 1 6 1 1 1 0.000011502 -0.000001939 -0.000000415 0.000000214 0.000000922 -0.000000343 -0.000003003 0.000001413 0.000000532 -0.000000727 -0.000000436 -0.000000792 -0.000000382 -0.000000056 -0.000000914 -0.000000154 0.000000620 -0.000000802 0.000000122 0.000001301 0.000000480 0.000000221 0.000000678 -0.000000340 -0.000000312 -0.000000334 -0.000000726 -0.000000265 0.000000687 -0.000001183 0.000000528 0.000000517 0.000000891 0.000000086 -0.000000138 0.000000595 0.000000198 0.000001186 -0.000000138 0.000000162 0.000000881 -0.000000291 -0.000011260 -0.000000588 0.000001304 0.000000188 -0.000001946 -0.000002357 0.000000603 0.000000881 0.000000848 0.000000786 -0.000001410 0.000001708 0.000002542 -0.000000402 0.000000584 -0.000000301 -0.000001021 0.000000912 -0.000000082 -0.000000052 0.000000484 -0.000000665 -0.000000763 -0.000000037 0.000011502 0.000002192 (Enter /u/local/apps/gaussian/G16_C02/g16_avx2/l716.exe) open 1 1 1 -312.648512498338 -312.684130146178 -0.035617647840 -312.727375849093 -0.043245702915 -312.731520633686 -0.004144784592 -312.732371909661 -0.000851275976 -312.732700552274 -0.000328642613 -312.732824648224 -0.000124095949 -312.732882501415 -0.000057853191 -312.732900485877 -0.000017984462 -312.732903673868 -0.000003187991 -312.732904229539 -0.000000555671 -312.732904319482 -0.000000089943 -312.732904350270 -0.000000030789 -312.732904365099 -0.000000014828 -312.732904370158 -0.000000005060 -312.732904370707 -0.000000000548 -312.732904370731 -0.000000000024 -312.732904370730 0.000000000001 -312.732904371 18 0.7126 3.088359425689e+02 -1.437960720093e+03 4.583402087242e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221148182 LenY= 3221111641 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. 0.7126 Using compressed storage, NAtomX= 22. Will process 23 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: UHF open shell wavefunction. IDoAtm=1111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. 6613 words used for storage of precomputed grid. Keep R1 and R2 ints in memory in canonical form, NReq=569948259. 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= 16653 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. MDV= 3221225472 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 0. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 66 vectors produced by pass 0 Test12= 1.36D-14 1.45D-09 XBig12= 1.68D+02 6.78D+00. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 1.36D-14 1.45D-09 XBig12= 1.03D+01 5.08D-01. 66 vectors produced by pass 2 Test12= 1.36D-14 1.45D-09 XBig12= 4.20D-01 1.24D-01. 66 vectors produced by pass 3 Test12= 1.36D-14 1.45D-09 XBig12= 6.65D-03 1.28D-02. 66 vectors produced by pass 4 Test12= 1.36D-14 1.45D-09 XBig12= 6.72D-05 1.09D-03. 66 vectors produced by pass 5 Test12= 1.36D-14 1.45D-09 XBig12= 4.72D-07 7.09D-05. 66 vectors produced by pass 6 Test12= 1.36D-14 1.45D-09 XBig12= 3.77D-09 5.99D-06. 28 vectors produced by pass 7 Test12= 1.36D-14 1.45D-09 XBig12= 2.54D-11 3.94D-07. 6 vectors produced by pass 8 Test12= 1.36D-14 1.45D-09 XBig12= 1.60D-13 3.22D-08. 2 vectors produced by pass 9 Test12= 1.36D-14 1.45D-09 XBig12= 1.09D-15 2.38D-09. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 498 with 69 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 110.29 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 175.506 -14.145 87.706 -1.479 1.050 67.658 147.203 -18.856 100.751 -2.034 1.971 79.002 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 C C C C H H C C H H H H H H C H H H C H H H 13 13 13 13 1 1 13 13 1 1 1 1 1 1 13 1 1 1 13 1 1 1 -0.27425 0.06223 0.39147 -0.01504 -0.00260 -0.00250 0.00852 0.03286 0.00033 0.00051 0.00475 0.00189 -0.00065 0.00236 -0.04393 -0.01790 -0.01580 -0.01741 -0.33770 0.00614 0.00610 0.00632 -154.15749 34.98152 220.04579 -8.45285 -5.81397 -5.59357 4.79031 18.47056 0.74522 1.12953 10.61574 4.21323 -1.46043 5.28179 -24.69303 -40.00946 -35.30722 -38.89990 -189.82018 13.71737 13.62824 14.12803 -55.00723 12.48228 78.51781 -3.01619 -2.07457 -1.99593 1.70930 6.59076 0.26591 0.40305 3.78796 1.50339 -0.52112 1.88467 -8.81109 -14.27637 -12.59849 -13.88045 -67.73256 4.89470 4.86289 5.04123 -51.42140 11.66858 73.39937 -2.81957 -1.93933 -1.86582 1.59788 6.16112 0.24858 0.37677 3.54103 1.40538 -0.48715 1.76181 -8.23671 -13.34572 -11.77722 -12.97561 -63.31720 4.57562 4.54589 4.71260 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 -0.296426 -0.021663 -0.137257 -0.016272 -0.001541 -0.004626 0.053538 -0.012362 -0.002670 -0.001572 0.010396 0.008840 -0.003071 0.004913 0.198921 -0.009697 0.002042 -0.010115 -0.626499 -0.000405 0.000597 0.002612 0.277914 0.053917 0.357797 0.012553 0.000079 0.000605 -0.024523 0.036425 0.004200 0.002180 -0.004507 -0.007470 -0.000640 -0.001218 -0.093205 0.003911 0.004442 0.004030 0.311930 0.019840 0.021475 -0.042239 0.018512 -0.032254 -0.220539 0.003719 0.001463 0.004021 -0.029015 -0.024063 -0.001531 -0.000608 -0.005889 -0.001370 0.003711 -0.003695 -0.105716 0.005786 -0.006483 0.006084 0.314570 -0.019435 -0.022072 0.039627 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 -0.056683 0.026358 0.508427 0.001883 -0.004732 -0.003085 0.027113 0.035419 0.001229 0.000038 -0.007341 0.000501 0.004131 0.002561 -0.038143 -0.006014 0.004700 -0.005492 0.052305 -0.010091 -0.008636 0.017036 -0.002754 0.002908 0.034387 0.004490 0.003954 -0.002552 0.001770 0.010206 0.000501 0.000035 0.008573 -0.009897 0.001795 -0.001456 -0.004457 0.005939 -0.001011 -0.005438 0.012643 -0.019047 0.018564 0.000290 0.017835 0.008192 0.040398 0.000318 -0.001428 0.000807 -0.001982 0.018301 -0.002509 -0.000424 -0.003072 0.002105 0.004638 0.001346 0.001034 -0.005761 0.000044 0.006283 -0.000691 -0.034189 0.033506 0.000783 0.9953 0.0972 0.0031 0.0034 -0.0675 0.9977 -0.0972 0.993 0.0675 -0.302 0.0173 0.2847 -40.521 2.321 38.201 -14.459 0.828 13.631 -13.517 0.774 12.742 1 C 13 -0.123 -0.056 0.9908 0.9463 -0.3073 0.1001 0.2989 0.95 0.0908 -0.0331 -0.0299 0.063 -4.439 -4.014 8.453 -1.584 -1.432 3.016 -1.481 -1.339 2.82 2 C 13 0.8482 -0.5286 -0.0333 -0.0027 -0.067 0.9977 0.5297 0.8462 0.0583 -0.4555 -0.2233 0.6788 -61.119 -29.971 91.09 -21.809 -10.694 32.503 -20.387 -9.997 30.384 3 C 13 0.9765 -0.0593 -0.2073 0.2018 -0.087 0.9756 0.0759 0.9944 0.073 -0.0173 0.0046 0.0127 -2.327 0.62 1.707 -0.83 0.221 0.609 -0.776 0.207 0.569 4 C 13 0.7926 0.5249 -0.3103 -0.1404 0.6523 0.7449 0.5934 -0.5468 0.5907 -0.0062 -5.0E-4 0.0068 -3.32 -0.284 3.604 -1.185 -0.101 1.286 -1.107 -0.095 1.202 5 H 1 0.9069 0.3749 0.1923 -0.2552 0.8518 -0.4575 -0.3353 0.3659 0.8682 -0.0064 0.0011 0.0053 -3.437 0.585 2.853 -1.227 0.209 1.018 -1.147 0.195 0.952 6 H 1 -0.275 0.8616 0.4267 0.117 -0.4105 0.9043 0.9543 0.2986 0.0121 -0.0342 -0.0279 0.062 -4.584 -3.742 8.326 -1.636 -1.335 2.971 -1.529 -1.248 2.777 7 C 13 0.8828 -0.3933 -0.257 0.1257 -0.3292 0.9358 0.4527 0.8584 0.2411 -0.0311 -0.0291 0.0602 -4.175 -3.909 8.084 -1.49 -1.395 2.885 -1.393 -1.304 2.697 8 C 13 0.761 -0.3062 -0.572 0.6369 0.1849 0.7484 0.1234 0.9338 -0.3357 -0.0035 -0.0017 0.0053 -1.889 -0.92 2.809 -0.674 -0.328 1.002 -0.63 -0.307 0.937 9 H 1 0.999 -0.0149 -0.043 0.0447 0.1464 0.9882 0.0084 0.9891 -0.1469 -0.0016 -7.0E-4 0.0022 -0.84 -0.357 1.197 -0.3 -0.127 0.427 -0.28 -0.119 0.399 10 H 1 -0.4038 -0.0306 0.9143 0.3057 0.9375 0.1664 0.8622 -0.3467 0.3692 -0.0096 -0.0074 0.017 -5.107 -3.973 9.08 -1.822 -1.418 3.24 -1.704 -1.325 3.029 11 H 1 -0.3473 0.7144 -0.6075 0.3916 0.6991 0.5983 0.8521 -0.0301 -0.5225 -0.0095 -0.0054 0.0149 -5.071 -2.875 7.945 -1.809 -1.026 2.835 -1.691 -0.959 2.65 12 H 1 0.7281 -0.6628 0.1748 -0.5987 -0.4907 0.633 0.3338 0.5655 0.7542 -0.0064 -0.0016 0.008 -3.415 -0.844 4.26 -1.219 -0.301 1.52 -1.139 -0.282 1.421 13 H 1 0.2502 -0.4812 0.8401 -0.221 0.8164 0.5335 0.9426 0.3191 -0.0979 -0.0049 -0.001 0.0059 -2.614 -0.551 3.165 -0.933 -0.196 1.129 -0.872 -0.184 1.056 14 H 1 0.007 -0.0607 0.9981 0.128 0.99 0.0593 0.9917 -0.1274 -0.0147 -0.1058 -0.0981 0.2039 -14.199 -13.161 27.36 -5.066 -4.696 9.763 -4.736 -4.39 9.126 15 C 13 0.9396 0.2632 -0.2191 -0.0494 0.7372 0.6738 0.3388 -0.6223 0.7057 -0.0128 -0.001 0.0137 -6.811 -0.508 7.319 -2.43 -0.181 2.612 -2.272 -0.169 2.441 16 H 1 0.1518 -0.0683 0.986 0.7733 -0.6132 -0.1615 0.6156 0.787 -0.0403 -0.0066 -0.0015 0.0081 -3.544 -0.787 4.33 -1.264 -0.281 1.545 -1.182 -0.262 1.444 17 H 1 0.9509 0.2397 0.1959 -0.0491 0.7415 -0.6692 -0.3057 0.6267 0.7168 -0.0126 -0.0013 0.0139 -6.733 -0.681 7.414 -2.403 -0.243 2.646 -2.246 -0.227 2.473 18 H 1 0.9984 -0.0555 -0.0134 0.0068 -0.1179 0.993 0.0567 0.9915 0.1173 -0.6296 0.3147 0.3148 -84.483 42.235 42.248 -30.146 15.07 15.075 -28.18 14.088 14.092 19 C 13 0.4066 0.4545 0.7926 0.9133 -0.2247 -0.3397 0.0237 0.862 -0.5064 -0.0488 0.0092 0.0396 -26.043 4.888 21.155 -9.293 1.744 7.548 -8.687 1.631 7.056 20 H 1 -0.3829 -0.4359 0.8145 0.923 -0.2161 0.3183 0.0373 0.8737 0.4851 -0.0487 0.009 0.0397 -25.999 4.812 21.186 -9.277 1.717 7.56 -8.672 1.605 7.067 21 H 1 (Enter /u/local/apps/gaussian/G16_C02/g16_avx2/l716.exe) Rotating derivatives to standard orientation. PT3186S Thu Jun 19 21:37:27 2025 -10.31600 -10.30462 -10.30381 -10.29551 -10.29407 -10.29207 -10.28288 -10.27756 -0.92615 -0.83922 -0.82564 -0.79089 -0.72039 -0.70406 -0.66916 -0.56915 -0.54888 -0.52779 -0.52053 -0.51347 -0.50909 -0.48132 -0.46856 -0.45565 -0.45423 -0.43591 -0.42307 -0.40691 -0.38250 -0.31446 -0.27587 0.01902 0.12134 0.13282 0.14766 0.16918 0.17559 0.19710 0.20506 0.21376 0.21937 0.22166 0.22750 0.22932 0.24463 0.24767 0.25447 0.26833 0.28631 0.31711 0.33412 0.34092 0.40041 0.46461 0.49331 0.50689 0.51945 0.52401 0.52981 0.53888 0.55891 0.58415 0.59094 0.61436 0.64402 0.66673 0.68273 0.68952 0.69751 0.71438 0.72237 0.72484 0.73016 0.74171 0.75430 0.75817 0.76383 0.76971 0.77260 0.78005 0.78479 0.78626 0.78835 0.79886 0.80240 0.80828 0.81529 0.82618 0.85219 0.87304 0.90314 0.92192 0.92528 1.03369 1.06491 1.11599 1.13451 1.16295 1.20091 1.26025 1.29201 1.31302 1.32614 1.33699 1.37135 1.42378 1.44462 1.54075 1.55650 1.56353 1.58005 1.59590 1.62052 1.65937 1.69093 1.74075 1.74482 1.78838 1.80441 1.81805 1.82327 1.84213 1.85275 1.87075 1.87596 1.87905 1.90682 1.91857 1.92063 1.93163 1.96043 1.96967 1.97577 1.97907 1.98744 2.03945 2.04694 2.05680 2.09318 2.10680 2.11458 2.13400 2.19271 2.21241 2.26233 2.27152 2.27891 2.29575 2.30441 2.34477 2.34763 2.36645 2.39496 2.42431 2.45645 2.51144 2.52648 2.53974 2.54671 2.55369 2.61042 2.64849 2.68790 2.70915 2.73184 2.78476 2.84680 2.86869 2.87439 2.97800 2.98227 2.99910 3.01190 3.01532 3.02559 3.03765 3.07984 3.08774 3.10070 3.11889 3.15765 3.24649 -10.31384 -10.30361 -10.30331 -10.30083 -10.29475 -10.29435 -10.28947 -10.26697 -0.92328 -0.84181 -0.82080 -0.79762 -0.73178 -0.70121 -0.66709 -0.56722 -0.54551 -0.53175 -0.52380 -0.51047 -0.50748 -0.48246 -0.47248 -0.45798 -0.45698 -0.44147 -0.41618 -0.40643 -0.39390 -0.31134 -0.24777 0.01593 0.12362 0.13283 0.14889 0.16936 0.17543 0.19534 0.20607 0.21222 0.21664 0.21874 0.22244 0.22903 0.24353 0.24560 0.25142 0.26697 0.28620 0.31835 0.33711 0.34214 0.40185 0.46529 0.49283 0.50721 0.51851 0.52321 0.53152 0.54229 0.55612 0.55814 0.60943 0.61719 0.64703 0.67210 0.68181 0.68781 0.70151 0.71813 0.71980 0.72496 0.73291 0.74284 0.75437 0.75660 0.76085 0.76945 0.77140 0.77743 0.78066 0.78377 0.78997 0.79889 0.80195 0.80678 0.81530 0.82732 0.85107 0.87599 0.90421 0.90847 0.92538 1.03621 1.06371 1.11450 1.13563 1.16397 1.20589 1.25621 1.28888 1.30569 1.31841 1.33399 1.37328 1.42447 1.44714 1.54073 1.55270 1.56263 1.57984 1.59657 1.62141 1.65985 1.69185 1.74571 1.75112 1.79203 1.80347 1.81584 1.82075 1.84214 1.85141 1.87029 1.87496 1.87818 1.90732 1.91918 1.91974 1.93275 1.96211 1.96955 1.97912 1.98184 1.98830 2.04182 2.04564 2.05616 2.08018 2.08753 2.11701 2.14398 2.19954 2.21291 2.26720 2.27389 2.28238 2.29761 2.30614 2.34247 2.34714 2.35978 2.39670 2.42504 2.45760 2.51244 2.52490 2.53058 2.53309 2.55184 2.61309 2.64871 2.68973 2.71552 2.73271 2.78873 2.84508 2.85779 2.87549 2.97517 2.97645 2.99229 3.01164 3.01511 3.02094 3.03585 3.08152 3.08941 3.10580 3.11978 3.15998 3.25241 1-A. 6.53078229e-02 4.14034018e-01 3.94127569e-02 1.75506448e+02 -1.41448767e+01 8.77063419e+01 -1.47896832e+00 1.04954978e+00 6.76582913e+01 -1332.1796 -4.6777 0.0003 0.0004 0.0008 1.0647 7.2905 64.2466 90.9246 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -1332.1796 64.2421 90.9220 114.7944 188.9673 237.2367 239.1778 254.5569 294.8040 309.3258 424.1757 471.5788 492.6938 638.5546 710.2061 711.9985 818.8206 840.5823 876.9231 907.7001 933.1019 945.4723 1054.2346 1068.4095 1080.8228 1085.5646 1104.8494 1122.9375 1153.2254 1159.5601 1188.2843 1251.4449 1266.1627 1323.4028 1336.8336 1347.6341 1355.9329 1358.2299 1382.6206 1429.2157 1429.4760 1451.7074 1457.0759 1464.2219 1477.2317 1815.3147 3028.3447 3050.8442 3052.9671 3055.0430 3073.9374 3081.0897 3083.2712 3102.8042 3111.7912 3118.3295 3236.6055 3237.6066 3286.2723 3323.6486 6.3251 1.7623 1.4217 3.2004 1.9600 2.8032 1.2469 2.4144 2.1543 2.2567 2.7864 2.6633 4.5566 2.4843 1.1603 1.1687 1.6122 2.5746 2.0595 1.5257 2.6465 2.1947 1.3712 1.6966 1.6861 1.6675 1.2045 1.0821 1.2442 1.1783 1.3065 1.3271 1.2257 1.4751 1.1352 1.3589 1.4538 1.1068 1.4895 1.0778 1.0775 1.0891 1.0833 1.0924 1.1079 9.6850 1.0624 1.0614 1.0658 1.0653 1.0194 1.0876 1.0220 1.1025 1.1031 1.1064 1.1133 1.1134 1.1243 1.1217 6.6136 0.0043 0.0069 0.0248 0.0412 0.0930 0.0420 0.0922 0.1103 0.1272 0.2954 0.3490 0.6517 0.5968 0.3448 0.3491 0.6369 1.0718 0.9331 0.7406 1.3576 1.1559 0.8979 1.1411 1.1605 1.1578 0.8663 0.8040 0.9749 0.9335 1.0869 1.2245 1.1577 1.5221 1.1953 1.4540 1.5748 1.2030 1.6777 1.2971 1.2972 1.3523 1.3551 1.3799 1.4244 18.8041 5.7405 5.8204 5.8527 5.8582 5.6753 6.0829 5.7242 6.2538 6.2934 6.3389 6.8716 6.8763 7.1536 7.3005 18.1233 0.2759 0.2336 0.7819 0.6142 2.5486 1.1984 4.2155 0.9875 0.7769 0.8742 2.6391 10.0970 16.3415 2.0275 2.1192 8.6033 0.3142 5.9593 0.2402 28.4144 0.4540 63.4538 1.2227 6.6806 2.0171 11.1184 0.4070 0.4948 0.8323 4.9348 1.6869 5.7748 2.3306 2.2477 1.2113 9.2611 6.0415 6.0115 2.4016 2.9153 4.1569 3.9385 5.0049 0.4502 3.0880 29.8875 32.8343 23.0549 52.4223 20.4825 24.6017 6.2668 21.6004 27.8894 40.9235 12.1667 11.4413 0.0263 2.1429 -0.28 0.02 0.01 0.03 -0.02 -0.00 0.01 -0.03 -0.00 -0.00 0.01 -0.00 0.01 -0.03 0.00 0.02 -0.01 -0.00 -0.00 0.02 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.02 -0.00 -0.01 -0.03 0.01 0.01 0.01 0.01 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.01 0.58 -0.02 -0.01 -0.44 0.03 0.05 -0.34 0.03 -0.00 -0.43 0.03 -0.04 -0.25 0.01 0.00 0.02 -0.03 -0.05 0.02 -0.03 0.05 0.03 0.05 -0.00 0.00 0.01 -0.12 -0.00 0.01 -0.12 0.00 0.00 -0.05 0.03 -0.01 0.02 0.06 -0.01 -0.19 -0.10 0.04 -0.14 0.00 -0.00 0.05 -0.03 -0.00 0.10 0.13 -0.02 0.03 0.00 -0.00 0.05 -0.05 -0.00 0.08 0.08 0.00 0.08 -0.14 0.01 0.09 -0.01 -0.01 0.20 0.00 -0.00 -0.07 -0.06 0.26 0.08 0.00 -0.01 -0.37 0.06 -0.26 0.09 0.00 -0.01 0.13 -0.07 0.29 -0.01 0.08 -0.31 -0.01 0.01 -0.00 0.51 -0.00 -0.01 0.08 0.00 -0.01 0.06 -0.00 -0.00 0.09 -0.03 -0.01 -0.06 -0.05 0.01 0.12 0.09 -0.03 0.08 -0.00 -0.01 0.03 0.03 0.02 -0.09 -0.13 -0.04 -0.07 -0.01 0.01 -0.13 0.03 0.03 0.06 -0.05 -0.07 0.02 0.13 0.07 -0.08 0.01 0.01 -0.19 -0.00 -0.01 0.01 0.04 0.25 0.15 -0.01 -0.01 -0.29 -0.04 -0.26 0.16 -0.00 0.01 -0.07 0.05 0.37 -0.30 -0.07 -0.34 -0.29 0.02 0.02 0.33 0.01 -0.16 -0.02 -0.12 -0.11 -0.00 0.08 -0.10 -0.02 -0.12 0.03 0.01 -0.18 -0.16 0.00 -0.16 -0.13 -0.00 0.10 0.04 -0.00 -0.02 0.09 0.01 -0.10 0.05 0.01 -0.21 0.07 0.02 0.18 0.07 -0.01 0.14 0.09 -0.00 -0.05 0.08 0.01 -0.02 0.19 0.03 0.02 -0.14 -0.01 0.07 -0.16 -0.02 -0.09 -0.13 0.00 0.08 -0.13 -0.01 0.06 0.27 0.02 -0.08 0.32 0.04 -0.05 0.37 0.04 0.31 0.32 -0.01 0.00 -0.00 0.07 -0.01 0.02 -0.13 -0.01 -0.01 0.01 0.03 0.00 0.02 0.03 -0.13 -0.32 -0.13 0.21 -0.22 -0.00 0.02 -0.10 -0.04 -0.02 0.05 0.14 0.02 0.03 0.00 -0.01 0.09 0.06 -0.06 -0.24 -0.06 0.19 -0.16 -0.18 -0.09 0.05 -0.01 -0.01 0.18 0.02 -0.02 0.20 0.04 -0.11 0.15 0.02 -0.01 0.31 -0.01 0.07 0.15 0.02 0.00 -0.08 0.18 0.21 -0.26 -0.15 -0.20 -0.25 0.04 0.01 0.11 -0.04 0.04 0.02 -0.05 0.03 0.02 -0.10 0.00 -0.02 -0.08 -0.01 -0.04 -0.08 0.04 0.05 -0.00 0.02 0.03 -0.11 -0.01 0.00 -0.12 -0.01 0.01 -0.12 -0.07 -0.04 -0.03 -0.01 -0.10 -0.12 -0.01 0.01 -0.08 -0.02 0.01 -0.18 0.01 0.01 -0.10 -0.02 0.08 0.14 0.00 0.02 0.13 0.26 0.16 0.14 -0.00 -0.28 0.12 -0.26 0.18 0.31 -0.03 -0.02 0.31 -0.22 0.09 0.27 0.16 0.08 0.26 -0.04 -0.25 -0.01 0.00 -0.03 -0.01 -0.01 0.05 -0.02 0.00 -0.08 -0.03 -0.01 -0.02 -0.04 0.05 0.13 0.05 -0.09 0.09 -0.02 -0.01 0.04 -0.03 0.01 0.01 -0.08 -0.06 -0.03 -0.01 0.00 -0.08 -0.09 0.03 0.13 0.07 -0.09 0.09 -0.04 0.05 0.00 -0.03 0.01 0.02 0.03 0.02 -0.01 0.02 -0.35 -0.21 0.04 0.03 0.43 0.04 0.40 -0.22 0.07 -0.01 0.01 0.06 0.25 -0.14 0.09 -0.29 -0.13 0.05 -0.01 0.33 -0.02 0.00 0.04 -0.04 0.01 -0.04 -0.04 -0.03 0.24 -0.00 0.04 0.09 0.01 -0.06 -0.16 -0.15 0.11 -0.10 -0.05 0.00 -0.07 0.01 -0.03 -0.06 0.09 0.21 0.08 -0.03 -0.00 0.25 0.16 -0.07 -0.26 -0.29 0.15 -0.19 0.13 -0.11 -0.04 -0.01 -0.03 -0.17 0.03 0.00 -0.18 0.04 -0.19 -0.29 0.03 0.01 0.02 0.01 0.19 -0.29 0.08 -0.01 0.05 -0.06 0.10 0.04 0.22 -0.12 0.03 0.07 -0.01 0.22 0.01 -0.08 0.05 0.01 -0.07 0.03 0.04 -0.07 0.05 -0.04 -0.06 -0.08 -0.07 -0.07 0.11 0.11 -0.11 0.06 0.07 0.05 -0.07 -0.05 0.03 0.09 -0.11 -0.27 -0.08 -0.04 0.00 -0.29 0.22 -0.04 -0.27 0.00 0.30 -0.16 -0.30 0.03 0.07 -0.01 0.08 0.32 -0.00 0.20 -0.05 0.04 0.25 -0.03 -0.05 0.20 -0.09 0.01 0.20 -0.06 -0.02 -0.03 0.01 0.03 -0.09 0.03 0.11 -0.08 0.03 -0.20 -0.07 0.02 -0.01 -0.09 -0.06 -0.07 -0.09 -0.05 0.01 -0.08 -0.03 -0.04 0.06 0.09 -0.06 -0.14 -0.12 -0.22 -0.07 -0.08 0.02 -0.04 0.06 0.04 0.02 -0.08 0.07 0.30 0.09 -0.14 0.03 0.32 -0.02 0.07 0.21 0.08 -0.21 0.12 0.27 0.01 -0.06 -0.00 0.04 -0.28 0.02 0.21 0.08 0.01 0.30 0.13 -0.05 0.22 0.02 0.07 0.18 0.10 0.03 -0.03 -0.02 0.19 -0.11 -0.03 0.05 -0.07 -0.03 -0.17 -0.08 -0.06 0.04 -0.00 0.31 -0.07 0.05 -0.01 0.06 0.05 -0.17 -0.05 -0.03 0.02 -0.05 -0.27 -0.36 -0.20 0.48 -0.19 0.04 -0.06 -0.01 0.00 -0.03 -0.01 -0.09 -0.07 0.02 -0.00 -0.04 -0.04 -0.14 -0.00 0.16 0.21 -0.21 0.09 0.04 -0.06 -0.01 -0.01 0.04 -0.05 0.01 0.03 -0.11 0.15 0.04 -0.11 -0.00 0.03 -0.15 -0.11 0.03 -0.11 -0.01 0.00 0.02 -0.16 -0.01 0.08 0.17 -0.01 0.07 -0.05 -0.01 0.07 -0.18 -0.00 -0.02 -0.04 -0.07 -0.01 -0.02 0.11 -0.04 -0.01 -0.15 0.05 0.12 -0.05 -0.13 -0.13 0.04 -0.06 -0.00 0.13 0.01 0.20 0.01 0.08 -0.09 -0.43 0.06 -0.06 -0.03 -0.26 -0.06 -0.04 -0.16 -0.03 0.28 -0.04 0.53 0.01 0.10 0.12 -0.00 -0.28 -0.06 0.00 0.01 -0.09 0.00 0.00 -0.06 0.00 0.02 -0.07 0.01 0.01 0.09 -0.00 -0.00 0.06 0.01 -0.00 0.05 0.01 -0.01 0.09 -0.00 -0.00 -0.10 -0.11 0.19 0.18 -0.16 -0.02 -0.18 -0.15 -0.12 0.20 0.12 -0.06 0.08 -0.21 0.02 0.30 -0.06 -0.04 -0.14 0.17 0.03 0.03 0.12 0.00 0.37 0.31 -0.05 -0.00 0.15 0.18 -0.14 0.21 0.08 -0.02 0.11 0.08 -0.05 0.23 -0.01 0.06 -0.13 0.09 -0.07 -0.03 -0.04 0.04 -0.03 -0.05 -0.07 -0.03 -0.07 -0.14 -0.03 -0.04 0.04 -0.01 0.00 -0.09 0.01 0.04 0.13 0.00 0.04 0.06 -0.00 0.04 0.20 0.01 -0.04 0.01 0.07 0.03 -0.12 -0.19 -0.06 -0.03 0.01 0.05 0.04 -0.06 -0.14 -0.16 0.16 -0.03 -0.09 0.05 0.04 0.00 0.04 0.05 -0.20 -0.32 0.05 0.07 0.08 -0.31 0.06 -0.04 -0.16 -0.09 0.27 -0.02 0.42 0.08 0.08 -0.09 -0.05 -0.36 0.08 -0.01 0.00 0.12 -0.03 -0.00 0.12 -0.01 0.01 0.17 -0.03 0.01 -0.08 0.01 0.00 0.02 -0.02 -0.01 -0.05 -0.02 -0.01 -0.16 -0.00 -0.01 0.01 -0.00 0.01 0.00 -0.00 0.01 -0.00 -0.02 -0.00 -0.00 0.00 0.00 0.01 -0.03 -0.03 -0.02 0.03 -0.01 -0.00 -0.00 -0.00 -0.01 0.00 -0.00 -0.02 -0.02 0.00 0.00 0.01 -0.02 0.01 0.00 0.00 0.01 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 -0.02 0.00 0.06 -0.02 -0.08 0.08 -0.01 0.12 0.05 -0.02 -0.02 0.08 -0.03 -0.01 -0.09 0.03 -0.15 0.15 -0.06 -0.57 0.16 -0.01 0.73 0.06 -0.06 -0.01 -0.00 0.02 0.00 -0.00 0.01 0.00 0.01 -0.00 0.01 0.00 -0.00 0.00 -0.03 -0.02 -0.00 0.04 -0.01 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.01 -0.00 0.01 0.00 0.00 -0.01 0.01 0.02 0.01 -0.02 0.01 -0.03 -0.00 -0.01 0.01 -0.00 0.03 -0.01 -0.02 -0.06 -0.08 -0.04 -0.07 -0.05 -0.02 -0.05 0.09 -0.01 -0.07 0.01 0.03 0.09 0.75 -0.07 -0.12 -0.51 -0.04 -0.12 -0.24 -0.02 -0.14 0.06 0.03 0.06 0.00 -0.05 -0.08 0.05 0.07 -0.04 -0.06 -0.09 -0.04 -0.13 0.10 0.19 0.31 -0.22 0.03 -0.03 0.04 0.07 -0.08 -0.03 0.03 0.27 0.22 -0.03 -0.16 -0.17 0.38 0.02 -0.13 -0.17 -0.05 0.35 -0.01 0.24 0.14 0.04 -0.15 -0.03 -0.31 0.04 0.00 -0.01 0.15 -0.01 -0.02 0.12 -0.00 -0.02 0.08 -0.00 -0.01 -0.03 0.00 0.01 -0.01 0.00 -0.00 -0.08 0.01 -0.00 -0.03 0.00 -0.01 0.06 0.03 -0.04 0.11 -0.11 0.04 0.03 0.05 0.05 -0.03 -0.16 0.10 0.37 -0.20 -0.25 -0.13 0.10 -0.07 -0.04 0.18 -0.04 -0.12 0.02 -0.12 -0.13 -0.12 0.09 -0.02 -0.18 0.10 -0.06 0.46 0.31 0.05 -0.20 0.08 -0.22 -0.09 -0.12 -0.11 0.07 -0.03 0.02 -0.01 0.00 0.08 -0.02 -0.00 0.14 -0.01 0.01 0.13 -0.02 0.01 -0.03 0.00 -0.00 -0.05 0.00 0.01 -0.01 0.00 -0.00 -0.05 -0.00 0.00 -0.09 -0.04 -0.01 0.07 0.14 0.01 -0.02 -0.10 -0.02 0.00 -0.05 0.03 0.20 0.18 -0.04 0.13 0.21 -0.01 0.13 0.00 0.05 -0.14 -0.01 -0.04 0.04 0.01 0.03 0.26 -0.21 0.12 0.37 0.05 -0.03 0.22 0.22 0.02 0.13 0.08 -0.03 -0.20 0.10 -0.30 -0.07 -0.00 0.00 -0.28 0.01 0.02 -0.27 0.01 0.01 -0.25 0.01 -0.01 0.05 -0.00 -0.00 0.09 -0.01 -0.01 0.10 -0.01 0.00 0.07 0.00 -0.00 -0.00 -0.00 -0.05 -0.03 -0.02 0.12 0.02 0.03 -0.04 0.03 -0.01 -0.07 0.06 -0.26 -0.21 -0.30 0.27 -0.03 -0.01 0.02 0.12 0.03 -0.04 -0.06 -0.17 0.31 -0.10 0.11 -0.12 0.14 0.13 -0.18 -0.21 -0.16 0.37 -0.02 -0.21 0.27 -0.10 0.09 -0.23 0.18 0.01 0.00 0.01 -0.05 0.01 0.01 0.01 0.00 0.03 0.08 -0.00 0.01 -0.00 -0.00 -0.01 -0.02 0.00 0.00 0.01 0.00 -0.00 -0.00 -0.00 0.00 0.03 0.06 0.02 -0.10 0.11 -0.02 -0.17 -0.12 -0.01 -0.05 -0.17 -0.03 -0.04 0.28 0.11 0.11 0.00 0.05 0.08 0.09 -0.01 0.18 -0.01 -0.03 0.12 0.25 -0.03 -0.16 -0.25 0.37 0.05 0.16 0.10 0.12 -0.10 0.05 -0.28 0.02 -0.07 0.27 0.20 0.39 0.02 0.00 -0.00 0.11 -0.02 -0.02 0.10 -0.00 -0.01 0.05 -0.01 0.01 -0.02 -0.00 0.00 -0.01 0.00 -0.00 -0.03 0.00 0.00 0.00 0.00 -0.00 0.00 -0.07 0.01 -0.16 0.07 -0.01 0.06 -0.01 0.01 0.12 0.02 -0.02 -0.37 0.09 0.18 -0.13 -0.17 0.08 -0.01 0.18 0.00 -0.04 -0.14 -0.02 0.12 -0.13 -0.02 0.38 -0.07 -0.11 -0.01 0.32 0.18 0.13 0.02 0.09 0.05 -0.23 -0.01 -0.04 -0.48 -0.07 0.01 0.01 -0.00 0.11 0.02 0.00 -0.06 0.01 -0.01 0.06 0.02 -0.01 -0.01 -0.01 0.00 -0.01 0.00 0.00 -0.03 0.00 0.00 0.01 -0.00 -0.00 -0.12 -0.05 0.00 -0.02 0.03 0.01 -0.02 0.02 -0.01 0.06 -0.01 0.02 0.09 0.11 0.00 -0.03 0.02 0.01 0.02 -0.05 0.00 -0.03 0.06 -0.02 0.06 -0.08 0.03 0.23 -0.08 -0.03 0.07 -0.06 -0.03 -0.02 -0.00 -0.03 -0.01 0.11 -0.02 -0.04 0.19 -0.04 0.03 0.00 -0.00 0.56 -0.02 -0.04 0.30 -0.02 -0.00 0.52 -0.02 0.02 -0.02 -0.01 0.00 -0.21 0.04 0.04 -0.22 0.04 -0.03 -0.19 -0.04 0.00 -0.01 0.02 0.06 0.05 -0.02 -0.11 -0.03 0.01 -0.06 -0.04 0.06 0.09 0.21 0.27 0.07 -0.08 -0.36 0.00 0.04 0.02 0.11 0.01 -0.07 -0.09 -0.35 -0.10 0.07 -0.08 0.18 -0.22 0.37 0.01 -0.08 -0.21 0.15 -0.01 -0.21 -0.20 -0.10 0.07 -0.14 0.17 -0.00 0.00 0.00 0.20 -0.03 -0.03 0.14 -0.01 -0.05 -0.18 0.00 -0.00 -0.01 0.00 0.01 0.04 -0.00 -0.00 -0.03 -0.00 0.00 -0.01 0.00 -0.00 -0.06 0.07 -0.02 0.04 -0.05 0.04 -0.09 -0.00 0.03 -0.04 0.07 -0.06 -0.04 -0.21 -0.07 0.08 0.18 -0.05 0.11 0.01 -0.03 -0.02 -0.10 0.05 -0.04 0.12 -0.06 -0.27 0.17 -0.02 0.16 0.12 0.09 0.43 0.07 0.07 0.17 -0.17 0.07 -0.04 -0.32 -0.10 0.00 0.00 -0.00 -0.04 -0.04 -0.02 0.47 -0.03 0.02 0.16 -0.05 0.04 0.00 0.01 -0.01 -0.12 0.02 0.03 -0.08 0.02 -0.03 -0.15 -0.02 0.00 0.03 0.11 0.02 -0.07 -0.09 -0.00 -0.08 0.02 -0.00 0.11 -0.03 0.02 -0.27 -0.19 0.05 -0.31 -0.28 0.04 0.05 -0.05 -0.00 -0.04 0.06 -0.03 0.13 -0.15 0.03 0.32 -0.13 -0.02 0.19 -0.00 -0.01 0.08 0.02 -0.02 -0.01 0.16 -0.03 -0.05 0.23 -0.05 -0.00 0.01 0.00 -0.20 -0.04 -0.02 0.40 -0.02 -0.02 -0.38 -0.03 0.02 -0.00 0.02 0.00 0.09 -0.01 -0.01 0.07 -0.01 0.01 -0.00 0.02 -0.00 -0.02 -0.00 -0.00 0.00 -0.00 0.01 -0.01 0.01 0.00 0.00 0.01 -0.01 0.02 0.00 -0.01 0.02 0.05 -0.01 0.01 -0.00 -0.00 -0.01 -0.01 0.00 0.01 0.01 -0.00 -0.00 0.01 -0.00 0.00 -0.01 0.00 0.04 0.00 0.00 0.02 -0.01 0.01 -0.01 -0.00 -0.02 -0.04 0.00 0.00 0.21 -0.01 -0.01 0.16 -0.01 0.00 0.23 -0.01 0.01 -0.12 0.01 0.00 0.50 -0.11 -0.14 0.51 -0.10 0.12 0.53 0.12 -0.01 0.00 -0.00 -0.02 0.01 0.00 -0.00 0.00 -0.01 0.04 -0.00 -0.00 -0.02 0.21 0.13 -0.03 -0.24 -0.14 0.01 -0.00 -0.01 -0.05 -0.00 -0.00 0.03 -0.20 0.16 -0.05 0.03 -0.03 0.03 -0.25 -0.07 0.01 0.34 0.08 0.05 0.05 0.28 0.02 -0.01 -0.14 -0.04 -0.00 -0.00 0.01 0.51 -0.04 -0.03 -0.07 0.00 -0.10 -0.46 0.05 -0.02 0.00 -0.00 0.02 0.05 0.00 0.00 -0.06 -0.00 0.01 0.01 -0.00 -0.00 -0.02 -0.08 0.03 0.02 0.05 -0.03 0.06 -0.03 0.01 -0.03 -0.00 0.02 0.12 0.17 0.02 -0.03 -0.09 0.01 -0.04 0.02 -0.02 0.02 -0.00 0.00 -0.20 0.09 -0.01 0.13 -0.08 0.01 -0.33 -0.11 -0.03 0.08 0.04 0.02 -0.03 0.16 -0.01 0.02 -0.02 0.03 -0.01 0.01 -0.01 -0.47 -0.00 0.00 0.68 -0.04 0.03 0.00 -0.04 0.02 -0.00 0.02 -0.01 0.01 -0.01 0.00 0.06 -0.00 -0.01 -0.08 0.01 0.00 0.02 0.05 0.06 0.00 -0.03 -0.05 -0.05 0.02 0.02 0.02 0.00 0.02 0.07 0.09 0.03 -0.19 -0.27 0.02 0.02 -0.02 -0.03 -0.00 -0.01 -0.01 -0.23 0.05 -0.00 0.08 -0.01 -0.03 -0.10 -0.05 -0.00 0.33 0.13 0.05 -0.01 0.24 -0.02 0.00 -0.06 0.01 0.00 -0.01 -0.02 -0.28 0.05 0.03 -0.42 0.03 0.08 0.57 -0.02 0.00 0.00 -0.01 -0.02 -0.06 0.00 -0.01 0.03 0.00 -0.00 0.05 -0.01 0.00 -0.00 0.01 -0.02 0.07 -0.01 -0.02 -0.03 -0.01 0.02 -0.05 0.06 0.01 -0.33 -0.28 0.02 0.11 0.02 -0.03 0.04 0.06 0.04 0.02 -0.08 -0.02 -0.16 0.03 0.00 0.37 -0.15 -0.02 -0.41 -0.23 -0.08 0.07 0.10 0.04 -0.03 -0.22 -0.02 0.00 0.51 0.02 -0.01 -0.00 0.00 0.14 -0.02 -0.01 -0.08 0.00 -0.02 -0.01 0.00 0.00 0.00 -0.00 0.00 -0.01 0.00 0.00 -0.03 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.03 -0.04 -0.00 -0.01 0.01 -0.00 0.02 0.02 -0.01 0.10 -0.19 -0.07 0.04 0.46 0.26 -0.04 -0.03 -0.03 0.01 0.01 0.03 -0.11 0.13 -0.27 0.13 -0.16 0.14 -0.10 -0.15 -0.13 -0.04 0.42 0.32 0.08 -0.19 0.20 -0.13 0.06 -0.22 0.10 0.00 0.00 0.00 0.04 -0.01 -0.00 0.02 -0.00 -0.01 -0.08 0.01 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.02 0.00 0.01 -0.05 -0.02 0.05 -0.01 -0.02 0.01 0.05 0.01 -0.05 0.40 0.24 -0.05 -0.23 -0.03 0.03 0.04 0.03 0.05 -0.04 -0.02 -0.05 0.39 -0.12 -0.01 -0.28 0.19 -0.07 -0.36 -0.25 -0.10 0.09 0.13 0.04 -0.05 -0.34 -0.03 -0.05 0.25 -0.07 0.01 0.00 -0.00 -0.07 0.02 0.01 0.01 0.00 0.02 0.01 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.02 0.03 -0.00 -0.07 -0.07 -0.01 -0.04 -0.02 -0.00 0.00 0.03 0.03 0.19 0.13 -0.00 0.33 0.19 -0.05 0.15 0.06 -0.00 -0.04 0.01 0.01 -0.10 -0.05 0.02 0.18 -0.05 0.01 -0.33 -0.23 -0.10 -0.43 -0.36 -0.10 0.05 0.27 0.00 -0.03 -0.35 -0.01 0.01 0.01 0.00 -0.01 -0.06 -0.04 -0.04 0.01 -0.00 -0.02 -0.06 0.04 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.01 -0.00 -0.00 0.00 -0.00 -0.00 0.01 0.01 -0.00 -0.02 -0.02 -0.00 -0.01 0.00 -0.00 0.00 0.01 -0.00 0.07 0.04 -0.02 0.10 0.04 -0.01 0.00 -0.00 -0.00 0.00 -0.01 0.01 -0.05 0.02 -0.01 0.07 -0.02 -0.00 0.02 0.02 0.01 0.00 -0.00 -0.00 0.02 0.00 0.01 -0.00 0.04 0.00 -0.00 -0.10 -0.00 0.02 0.60 0.38 0.10 -0.11 0.05 -0.01 0.54 -0.38 -0.00 0.00 0.00 0.02 0.03 -0.02 0.01 0.03 0.02 -0.04 -0.00 0.00 0.02 0.01 0.00 -0.06 -0.08 0.00 0.00 0.01 0.00 -0.07 0.04 -0.03 0.35 0.18 -0.06 0.22 0.11 -0.03 -0.06 -0.04 0.00 0.04 0.08 0.01 0.01 0.04 -0.03 0.53 -0.29 0.06 0.13 0.06 0.03 0.24 0.18 0.05 0.04 -0.48 0.05 0.06 -0.13 0.07 0.01 0.01 -0.00 -0.03 -0.07 -0.05 -0.03 0.02 0.02 -0.02 -0.08 0.05 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.02 -0.01 -0.01 -0.10 -0.06 -0.01 0.01 0.01 -0.00 0.10 0.01 0.01 0.21 0.19 0.00 0.34 0.24 -0.05 -0.06 0.00 -0.01 -0.01 -0.11 0.03 -0.35 0.20 -0.05 -0.08 0.15 -0.11 0.18 0.19 0.09 0.03 0.05 0.01 0.05 0.22 0.02 -0.05 0.57 -0.04 0.01 0.02 0.01 -0.05 -0.13 -0.07 -0.00 0.02 -0.09 -0.04 -0.04 0.04 -0.00 0.00 0.00 -0.01 -0.00 0.00 -0.00 -0.01 -0.01 0.00 0.00 -0.01 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.02 0.02 0.01 0.02 -0.01 -0.00 0.00 -0.00 0.00 -0.01 0.00 -0.02 0.00 0.00 -0.01 0.01 -0.01 0.01 0.02 0.01 0.00 0.00 0.00 0.00 0.05 -0.00 -0.00 0.05 -0.00 -0.00 0.01 -0.09 0.13 0.34 0.09 -0.00 0.02 0.78 -0.13 -0.42 0.16 0.00 -0.00 0.00 0.03 -0.03 0.01 -0.03 0.02 0.01 0.00 0.00 0.05 0.01 -0.00 0.00 0.02 -0.02 0.02 0.00 0.01 -0.00 -0.13 0.09 -0.01 0.20 0.06 -0.03 -0.11 -0.02 0.00 -0.03 0.02 -0.02 0.04 -0.12 -0.01 0.59 -0.33 0.08 0.22 -0.07 -0.03 0.15 0.13 0.02 0.01 -0.06 0.01 -0.02 0.56 -0.05 0.05 0.12 0.09 -0.00 0.00 0.00 -0.02 -0.02 -0.01 -0.00 0.00 -0.03 0.01 0.01 -0.00 0.00 -0.00 -0.00 -0.01 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.03 -0.01 0.00 0.00 -0.05 0.00 0.01 -0.00 -0.00 -0.02 -0.08 0.20 -0.22 -0.02 -0.11 0.55 0.21 -0.06 -0.02 0.74 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.01 0.01 -0.01 0.01 -0.01 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.02 -0.02 0.00 0.00 0.02 -0.00 -0.04 0.02 -0.00 -0.08 0.03 0.08 0.63 -0.41 0.19 0.40 0.33 -0.22 -0.11 -0.23 -0.00 0.00 -0.00 0.03 -0.04 -0.02 0.01 -0.00 0.00 0.01 0.02 -0.02 -0.12 0.23 0.36 -0.22 0.33 -0.18 -0.04 0.04 0.01 0.02 0.00 0.02 -0.13 -0.22 -0.01 -0.04 -0.05 0.24 0.18 -0.17 -0.33 0.20 -0.32 0.17 -0.27 -0.03 -0.01 -0.04 0.00 -0.25 -0.00 -0.00 0.00 -0.01 -0.00 0.00 0.00 -0.00 -0.01 0.00 0.01 -0.01 0.00 0.00 -0.00 -0.00 -0.01 0.01 -0.01 -0.00 -0.00 -0.00 0.00 0.01 0.00 0.00 -0.00 0.03 -0.04 -0.02 -0.00 -0.01 -0.00 -0.00 0.00 -0.01 -0.13 0.24 0.39 -0.26 0.34 -0.19 0.03 -0.05 -0.02 -0.00 0.00 -0.01 -0.02 -0.09 -0.00 -0.01 -0.03 0.09 -0.22 0.21 0.41 -0.23 0.40 -0.20 0.08 -0.00 0.00 0.02 -0.01 0.08 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.01 -0.00 0.01 -0.01 0.00 0.00 -0.00 -0.00 -0.01 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.01 -0.00 -0.01 0.00 -0.00 0.01 0.00 0.00 0.00 0.00 0.03 0.04 -0.04 0.02 -0.03 -0.06 0.02 -0.05 0.03 -0.01 0.01 0.00 -0.04 -0.00 -0.04 -0.22 -0.43 -0.03 -0.13 -0.06 0.47 0.03 -0.04 -0.08 0.06 -0.06 0.04 0.50 0.00 0.01 0.08 0.06 0.48 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.02 -0.02 -0.01 0.01 0.00 0.00 -0.02 -0.05 0.03 -0.09 0.12 0.22 -0.15 0.19 -0.10 -0.02 0.02 0.01 -0.05 0.01 -0.03 0.19 0.40 0.02 0.07 0.06 -0.42 0.09 -0.11 -0.20 0.11 -0.19 0.10 0.42 -0.00 0.01 0.06 0.00 0.41 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.01 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.22 0.55 0.04 -0.04 -0.06 -0.00 0.42 -0.47 -0.03 0.00 0.00 -0.00 -0.04 -0.10 -0.06 -0.01 -0.13 0.04 -0.11 0.02 0.00 0.01 -0.01 -0.00 0.01 0.00 0.00 0.01 -0.00 -0.01 -0.12 0.00 0.01 -0.11 0.03 -0.01 0.01 0.02 -0.00 0.01 0.05 0.03 -0.11 -0.01 0.00 0.25 0.01 -0.03 0.04 -0.05 0.00 0.26 0.01 0.02 0.03 -0.00 -0.00 -0.03 0.01 0.02 -0.03 0.01 -0.02 -0.04 -0.02 0.00 0.00 -0.00 -0.00 0.03 -0.05 -0.04 -0.00 0.00 0.00 0.00 0.01 0.00 -0.26 0.34 -0.35 -0.10 0.27 0.77 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.01 -0.03 -0.07 -0.02 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.01 -0.02 -0.00 -0.02 0.00 -0.00 0.01 0.03 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.01 -0.00 -0.01 0.01 -0.01 0.00 -0.01 -0.02 0.03 -0.05 -0.03 -0.02 -0.00 -0.02 -0.00 0.00 0.06 -0.04 -0.07 -0.02 -0.17 0.39 -0.33 -0.22 0.15 0.67 -0.03 0.02 0.28 0.31 0.01 -0.08 0.00 0.00 0.00 0.00 -0.00 0.01 0.00 0.01 -0.00 0.00 -0.00 -0.01 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.02 0.00 0.00 -0.00 0.03 0.03 -0.05 -0.06 0.09 -0.08 0.02 -0.05 -0.14 -0.00 0.01 0.00 -0.01 -0.00 0.01 -0.07 0.05 0.81 -0.22 -0.45 -0.16 0.02 -0.05 0.05 0.03 -0.02 -0.09 0.00 -0.00 -0.05 0.08 0.01 -0.02 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.01 -0.01 0.01 -0.00 0.00 0.01 -0.01 0.02 0.02 -0.04 -0.01 -0.05 0.01 -0.00 -0.10 -0.03 -0.05 -0.02 0.04 -0.11 0.10 0.12 -0.09 -0.37 -0.07 0.04 0.74 0.48 0.02 -0.12 0.00 -0.00 0.00 -0.00 0.00 -0.01 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 -0.01 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.01 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.01 -0.00 0.00 0.01 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.01 0.06 -0.10 -0.01 -0.09 0.00 -0.00 0.06 0.10 0.03 -0.00 -0.00 -0.15 -0.27 -0.47 -0.14 -0.26 0.48 -0.10 0.56 -0.01 0.00 -0.00 0.00 0.02 -0.03 0.08 -0.00 0.00 0.00 -0.01 -0.01 0.00 -0.36 0.47 -0.45 0.07 -0.17 -0.45 0.00 -0.00 0.00 0.00 0.00 -0.00 0.01 -0.01 -0.09 0.09 0.18 0.06 -0.00 0.01 -0.01 0.00 -0.00 -0.00 -0.00 0.00 0.03 -0.02 -0.00 0.00 0.00 -0.00 0.00 -0.01 0.11 -0.21 -0.01 -0.18 0.00 -0.00 0.12 0.20 -0.00 0.00 -0.00 0.01 0.02 0.04 0.01 0.02 -0.04 0.01 -0.05 0.00 -0.00 0.00 0.00 0.01 -0.01 0.03 0.00 -0.00 -0.00 -0.00 -0.01 0.00 -0.15 0.20 -0.19 0.02 -0.06 -0.14 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.04 0.03 0.07 0.02 -0.00 0.00 -0.00 0.01 -0.00 -0.02 -0.00 0.00 0.02 -0.01 -0.00 0.00 -0.00 0.01 0.00 0.02 -0.27 0.49 0.03 0.44 -0.01 0.00 -0.29 -0.49 0.01 -0.00 -0.00 -0.03 -0.05 -0.08 -0.03 -0.05 0.08 -0.02 0.10 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.01 -0.01 0.01 -0.00 0.00 0.00 0.01 -0.04 0.08 0.03 0.00 -0.02 -0.00 0.00 0.03 -0.02 -0.04 -0.01 -0.25 0.57 -0.46 0.15 -0.11 -0.44 -0.01 0.01 0.14 -0.36 -0.01 0.08 -0.00 -0.00 0.00 -0.00 0.00 -0.01 -0.00 -0.00 0.00 -0.00 0.00 0.01 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.01 0.00 0.00 -0.00 -0.02 -0.05 -0.05 0.03 -0.04 0.03 -0.01 0.04 0.09 -0.00 -0.01 0.02 -0.04 -0.00 0.03 -0.04 0.02 0.40 0.30 0.60 0.20 -0.06 0.13 -0.10 0.06 -0.04 -0.17 0.02 -0.02 -0.25 0.44 0.02 -0.10 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.01 0.00 -0.00 -0.00 0.01 0.03 0.04 -0.03 0.03 -0.03 0.01 -0.03 -0.07 -0.00 -0.01 0.03 -0.05 0.00 0.05 0.03 -0.02 -0.38 -0.18 -0.36 -0.12 -0.07 0.16 -0.13 0.07 -0.05 -0.20 0.04 -0.03 -0.51 0.54 0.02 -0.12 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.01 0.02 -0.01 -0.02 0.00 0.00 0.00 0.01 -0.00 -0.09 0.04 0.03 0.04 0.10 0.17 0.29 -0.55 -0.15 0.74 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.01 -0.00 0.02 -0.03 -0.00 -0.01 -0.00 0.00 -0.02 -0.04 -0.00 -0.04 -0.09 0.24 0.39 0.67 -0.13 -0.24 0.41 -0.06 0.30 -0.02 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.10 0.03 -0.34 0.61 0.00 0.02 -0.00 -0.01 0.36 0.61 -0.00 -0.00 -0.01 0.01 0.02 0.04 -0.01 -0.02 0.04 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.10 0.00 -0.01 0.17 -0.30 0.07 0.87 -0.01 -0.01 0.16 0.28 -0.00 -0.00 0.00 0.00 0.01 0.01 0.00 0.01 -0.01 -0.01 0.02 -0.00 6 6 6 6 1 1 6 6 1 1 1 1 1 1 6 1 1 1 6 1 1 1 298.150 1.00000 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 6 6 6 6 1 1 6 6 1 1 1 1 1 1 6 1 1 1 6 1 1 1 12.00000 12.00000 12.00000 12.00000 1.00783 1.00783 12.00000 12.00000 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 12.00000 1.00783 1.00783 1.00783 12.00000 1.00783 1.00783 1.00783 110.10955 400.43576 1959.04374 2263.22706 1.0 4.1E-4 -1.8E-4 -4.1E-4 1.0 -0.0017 1.8E-4 0.0017 1.0 asymmetric 1 0.21630 0.04421 0.03827 4.50694 0.92124 0.79742 511838.9 92.43 130.82 165.16 271.88 341.33 344.12 366.25 424.16 445.05 610.29 678.50 708.88 918.74 1021.83 1024.41 1178.10 1209.41 1261.70 1305.98 1342.53 1360.32 1516.81 1537.20 1555.06 1561.89 1589.63 1615.66 1659.23 1668.35 1709.68 1800.55 1821.73 1904.08 1923.41 1938.94 1950.89 1954.19 1989.28 2056.32 2056.70 2088.68 2096.41 2106.69 2125.41 2611.83 4357.11 4389.48 4392.54 4395.53 4422.71 4433.00 4436.14 4464.24 4477.17 4486.58 4656.75 4658.19 4728.21 4781.99 0.194949 0.204744 0.205689 0.160320 -312.537955 -312.528160 -312.527216 -312.572584 128.479 36.117 95.485 0.000 0.000 0.000 0.889 2.981 40.005 0.889 2.981 28.964 126.702 30.156 26.516 1 0.597 1.971 4.322 2 0.602 1.956 3.640 3 0.608 1.937 3.186 4 0.633 1.855 2.238 5 0.656 1.784 1.824 6 0.657 1.781 1.809 7 0.665 1.755 1.699 8 0.689 1.683 1.446 9 0.699 1.656 1.366 10 0.786 1.418 0.878 11 0.829 1.313 0.733 12 0.848 1.266 0.677 0.181037e-73 -73.742232 -169.797764 0.847365e+16 15.928070 36.675737 0.835754e-87 -87.077921 -200.504324 1 0.321280e+01 0.506884 1.167144 2 0.226097e+01 0.354294 0.815793 3 0.178230e+01 0.250982 0.577906 4 0.105952e+01 0.025110 0.057818 5 0.827554e+00 -0.082203 -0.189280 6 0.820118e+00 -0.086124 -0.198307 7 0.765043e+00 -0.116314 -0.267824 8 0.646969e+00 -0.189117 -0.435457 9 0.611545e+00 -0.213572 -0.491767 10 0.412629e+00 -0.384440 -0.885206 11 0.357203e+00 -0.447085 -1.029450 12 0.335737e+00 -0.474001 -1.091428 0.391184e+03 2.592381 5.969177 1 0.375148e+01 0.574202 1.322150 2 0.281559e+01 0.449570 1.035173 3 0.235111e+01 0.371273 0.854887 4 0.167158e+01 0.223126 0.513766 5 0.146687e+01 0.166393 0.383134 6 0.146052e+01 0.164507 0.378791 7 0.141394e+01 0.150432 0.346382 8 0.131766e+01 0.119803 0.275858 9 0.128993e+01 0.110566 0.254587 10 0.114828e+01 0.060047 0.138262 11 0.111449e+01 0.047075 0.108394 12 0.110226e+01 0.042285 0.097364 0.100000e+01 0.000000 0.000000 0.454142e+08 7.657191 17.631335 0.476978e+06 5.678498 13.075225 edo ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.1660 1.0524 0.1002 1.0701 -49.7940 -52.1645 -51.5649 -0.6062 -0.0970 -0.0146 1.3805 -0.9900 -0.3905 -0.6062 -0.0970 -0.0146 13.5662 4.3110 0.3656 -0.0549 -3.0125 -0.9955 -1.2128 1.5758 0.8264 0.3964 -1726.4646 -358.7746 -105.8255 1.4270 -1.8658 -2.0954 -1.5946 -1.0845 0.5106 -323.6226 -285.4742 -76.7251 0.4610 2.1207 -0.6129 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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)|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) 0 1-A -312.7329044 0.712638 0. 0.134068 5.524E-9 5.008E-7 0.1949491 0.2047445 -312.5281599 -312.5272157 -312.5725839 C01 [X(C8H14)] 0.0653078 0.414034 0.0394128 -0.2725362 0.4534845 0.011048 -0.0263848 -0.1082556 0.0222199 -0.0094074 0.0075981 -0.1261939 0.1113532 -0.0794683 -0.0015608 0.0866133 0.2916152 -0.0000933 0.0246436 -0.0013742 0.1778046 0.2835399 -0.4342062 -0.033689 0.4270114 -0.315644 -0.0172884 0.0550835 0.006717 -0.1971086 0.1034274 0.0322581 0.0017673 -0.0446205 -0.0075265 0.0180334 -0.0525406 -0.0056496 0.1117356 -0.0409049 0.0843684 -0.0553804 -0.0064279 -0.0515594 0.047314 -0.0506296 0.1049476 -0.0040672 -0.0002711 -0.0232644 0.0332474 -0.0401921 -0.025794 -0.0452735 0.0351194 -0.0941123 -0.1060321 0.229694 -0.0286848 0.0038344 -0.4671437 0.1810048 -0.0012771 -0.109494 -0.0130795 0.1889322 -0.0823134 0.0475722 -0.0145767 0.1978388 0.0833118 0.0064585 0.0968725 0.0025074 0.1128227 0.0030558 0.0167167 0.0048353 0.0373735 0.0415812 -0.0247835 0.0461098 0.0283952 -0.148261 -0.0502079 -0.0902965 -0.0108577 -0.0965862 -0.1215673 -0.0233176 -0.0228163 -0.0446484 0.0518622 -0.0277698 0.0615493 -0.0253585 0.0742793 -0.0714658 0.0590892 -0.0694923 0.0999246 0.0153115 -0.0655527 0.0503083 0.0406461 -0.0101004 0.0400865 -0.0272544 0.0864189 -0.0818972 -0.0908624 0.0561895 0.0023215 0.0339793 -0.0132901 -0.0050862 -0.0125357 -0.0430446 -0.0093102 -0.1489775 -0.228048 0.0039833 0.0120397 -0.0929449 0.0302104 -0.0009039 0.0168052 0.0038781 0.0546574 0.1084448 -0.2873273 -0.002534 0.0039011 -0.0617735 -0.0031161 -0.012318 -0.0035523 0.0076783 0.1213333 0.0127239 0.0180068 -0.0061708 0.0228807 0.0294583 0.0286146 0.0206964 0.0219418 0.071195 0.0364629 0.0007931 -0.0109038 0.0450434 0.0007347 0.000454 -0.0027688 0.0605213 0.1293193 0.0176059 -0.0223861 -0.0072242 0.0276958 -0.0278255 -0.0283265 -0.0194066 0.0177756 -0.0241982 0.0984925 -0.0000392 -0.0331494 0.0557228 0.0007781 0.0025361 0.0008678 0.0482731 -0.151959 -0.006265 -0.0336616 -0.0205922 0.0211455 -0.0556891 -0.052631 -0.0517192 -0.0454973 -0.1502399 -0.005521 0.037422 -0.0177217 0.0236091 0.0543366 0.0562937 0.0505997 -0.0514523 -0.123551 0.0371861 0.0024247 0.0664354 -0.0952347 0.0009357 0.0017491 0.0013864 0.0491359 175.5064503|-14.1448693|87.7063395|-1.4789684|1.0495497|67.6582913 0.000000320 -0.000000179 0.000000106 -0.000000230 0.000000134 -0.000000586 0.000000133 0.000000208 0.000000566 -0.000000207 0.000000187 -0.000000745 -0.000000386 -0.000000286 -0.000000882 -0.000000150 0.000000590 -0.000000760 0.000000232 0.000000305 0.000000466 0.000000044 0.000000632 -0.000000259 -0.000000328 -0.000000301 -0.000000719 -0.000000359 0.000000442 -0.000001242 0.000000452 0.000000699 0.000000815 0.000000171 -0.000000109 0.000000563 0.000000156 0.000001153 -0.000000266 0.000000012 0.000000710 -0.000000379 -0.000000330 -0.000000322 0.000000329 -0.000000114 -0.000000804 0.000000081 0.000000265 -0.000000337 0.000000861 0.000000083 0.000000113 0.000000071 0.000000188 -0.000000681 0.000000478 0.000000016 -0.000001163 0.000000767 0.000000203 -0.000000278 0.000000747 -0.000000172 -0.000000714 -0.000000012 96.0856 AuxInfo=1/0/N:1;2;3;4;7;8;15;19;5;6;9;10;11;12;13;14;16;17;18;20;21;22/rA:22nC0C0C0C0H0H0C0C0H0H0H0H0H0H0C0H0H0H0C0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;/rC:-.2284,-.1538,-.0253;.3295,1.2393,.0743;.494,-1.2055,-.0999;1.8276,1.2054,-.2804;-.208,1.937,-.5914;.1796,1.6215,1.1011;1.9722,-1.3416,-.1071;2.5586,.016,.3527;1.9308,1.1447,-1.3776;2.3054,2.1486,.0287;2.3256,-2.1528,.5496;2.323,-1.5919,-1.1234;2.4739,.0834,1.4509;3.6334,.0583,.114;-2.0911,-.1688,.0057;-2.1313,.3586,-.9481;-2.182,-1.251,.0223;-2.1042,.3815,.9474;-4.0936,-.0372,.0328;-4.4297,-.5583,-.8703;-4.4042,-.5363,.9572;-4.3249,1.0337,.0231; Gaussian 16 GINC-N6012 ZW519 A-TS-cyclohexyne-fo-1_80_tight_redo ES64L-G16RevC.02 60 C1[X(C8H14)] UwB97XD def2SVP Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk UwB97XD/def2SVP Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 96.0856 AuxInfo=1/0/N:1;2;3;4;7;8;15;19;5;6;9;10;11;12;13;14;16;17;18;20;21;22/rA:22nC0C0C0C0H0H0C0C0H0H0H0H0H0H0C0H0H0H0C0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;/rC:-.2284,-.1538,-.0253;.3295,1.2393,.0743;.494,-1.2055,-.0999;1.8276,1.2054,-.2804;-.208,1.937,-.5914;.1796,1.6215,1.1011;1.9722,-1.3416,-.1071;2.5586,.016,.3527;1.9308,1.1447,-1.3776;2.3054,2.1486,.0287;2.3256,-2.1528,.5496;2.323,-1.5919,-1.1234;2.4739,.0834,1.4509;3.6334,.0583,.114;-2.0911,-.1688,.0057;-2.1313,.3586,-.9481;-2.182,-1.251,.0223;-2.1042,.3815,.9474;-4.0936,-.0372,.0328;-4.4297,-.5583,-.8703;-4.4042,-.5363,.9572;-4.3249,1.0337,.0231; A-TS-cyclohexyne-fo-1_80_tight_redo Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 12 12 12 12 1 1 12 12 1 1 1 1 1 1 12 1 1 1 12 1 1 1 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 0 0 0 0 1 1 0 0 1 1 1 1 1 1 0 1 1 1 0 1 1 1 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 (Enter /u/local/apps/gaussian/G16_C02/g16_avx2/l101.exe) Structure from the checkpoint file: "/work/9544742.1.houk_pod_xgold.q/Gau-32381.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 2 2 2 3 4 4 4 7 7 7 8 8 15 15 15 15 19 19 19 2 3 15 4 5 6 7 8 9 10 8 11 12 13 14 16 17 18 19 20 21 22 1.504 1.278 1.863 1.5399 1.1039 1.1059 1.4845 1.5329 1.1037 1.1016 1.5486 1.102 1.1039 1.1035 1.1018 1.0906 1.0862 1.0908 2.0069 1.0955 1.0955 1.0957 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 2 2 3 1 1 1 4 4 5 1 2 2 2 8 8 9 3 3 3 8 8 11 4 4 4 7 7 13 1 1 1 16 16 16 17 17 18 15 15 15 20 20 21 1 1 1 2 2 2 2 2 2 3 4 4 4 4 4 4 7 7 7 7 7 7 8 8 8 8 8 8 15 15 15 15 15 15 15 15 15 19 19 19 19 19 19 3 15 15 4 5 6 5 6 6 7 8 9 10 9 10 10 8 11 12 11 12 12 7 13 14 13 14 14 16 17 18 17 18 19 18 19 19 20 21 22 21 22 22 123.8075 112.1609 124.022 108.9767 111.398 109.3502 110.4066 110.6915 105.9954 129.6867 112.7021 108.7288 109.7813 108.8638 109.9778 106.5881 107.1739 112.5808 109.9818 110.302 110.5954 106.247 112.1455 109.0844 110.2367 108.6587 109.8034 106.7484 91.0545 95.273 91.2776 119.4796 120.7074 86.7528 119.2363 88.9472 86.7505 105.2963 105.3318 105.9393 113.0763 113.1321 113.1348 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A44 A45 1 1 15 15 19 19 16 16 -1 -2 177.8074 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 183.6107 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 3 3 3 15 15 15 2 15 2 2 2 3 3 3 1 1 1 5 5 5 6 6 6 1 1 1 2 2 2 9 9 9 10 10 10 3 3 3 11 11 11 12 12 12 16 16 16 17 17 17 18 18 18 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 3 3 3 4 4 4 4 4 4 4 4 4 7 7 7 7 7 7 7 7 7 15 15 15 15 15 15 15 15 15 2 2 2 2 2 2 3 3 15 15 15 15 15 15 4 4 4 4 4 4 4 4 4 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 19 19 19 19 19 19 19 19 19 4 5 6 4 5 6 7 7 16 17 18 16 17 18 8 9 10 8 9 10 8 9 10 8 11 12 7 13 14 7 13 14 7 13 14 4 13 14 4 13 14 4 13 14 20 21 22 20 21 22 20 21 22 13.9944 136.0517 -107.1217 -167.1003 -45.0431 71.7835 0.0857 -178.691 65.5489 -174.7162 -55.2001 -115.5486 4.1863 123.7024 -42.8118 77.9791 -165.7706 -165.4667 -44.6758 71.5745 77.4813 -161.7278 -45.4775 14.0774 135.5329 -106.1969 60.0813 -60.3368 -177.2434 -60.6324 178.9495 62.0429 -177.0697 62.5122 -54.3944 -42.2237 78.4411 -165.144 -165.1023 -44.4375 71.9774 77.659 -161.6763 -45.2614 59.6009 179.3585 -60.5101 -60.005 59.7526 179.884 -179.3669 -59.6093 60.5221 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. -0.16557 0.00095 0.00125 0.00313 0.00402 0.00675 0.00986 0.02507 0.02751 0.02916 0.03209 0.03845 0.03876 0.04054 0.04060 0.04233 0.04521 0.04758 0.04890 0.04931 0.05524 0.05616 0.06386 0.07043 0.07461 0.08046 0.08086 0.08371 0.08634 0.09087 0.09906 0.10131 0.10345 0.10534 0.10769 0.11694 0.12555 0.14694 0.19211 0.20338 0.24752 0.26233 0.26893 0.30487 0.31740 0.32832 0.33304 0.33448 0.33571 0.33654 0.33895 0.34053 0.34441 0.35710 0.35919 0.35942 0.36075 0.36660 0.37756 0.66965 R19 R3 A29 A31 A34 1 -0.62087 0.59958 -0.19413 -0.19115 0.18389 A37 A36 A30 R2 A1 Angle between quadratic step and forces= 105.05 degrees. 1 0.00000067 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 A42 A43 A44 A45 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 2.84213 2.41516 3.52064 2.91005 2.08615 2.08976 2.80521 2.89677 2.08577 2.08170 2.92649 2.08241 2.08604 2.08533 2.08212 2.06087 2.05257 2.06128 3.79257 2.07013 2.07018 2.07050 2.16085 1.95758 2.16459 1.90200 1.94426 1.90852 1.92696 1.93193 1.84997 2.26346 1.96702 1.89768 1.91605 1.90003 1.91947 1.86031 1.87054 1.96491 1.91954 1.92513 1.93025 1.85436 1.95731 1.90388 1.92399 1.89645 1.91643 1.86311 1.58920 1.66283 1.59309 2.08531 2.10674 1.51412 2.08107 1.55242 1.51408 1.83777 1.83839 1.84899 1.97355 1.97453 1.97457 3.10332 3.20461 0.24425 2.37455 -1.86963 -2.91645 -0.78615 1.25286 0.00150 -3.11875 1.14404 -3.04937 -0.96342 -2.01670 0.07306 2.15901 -0.74721 1.36099 -2.89324 -2.88794 -0.77974 1.24921 1.35230 -2.82268 -0.79373 0.24570 2.36550 -1.85349 1.04862 -1.05308 -3.09348 -1.05824 3.12326 1.08285 -3.09045 1.09104 -0.94936 -0.73694 1.36906 -2.88231 -2.88158 -0.77558 1.25624 1.35541 -2.82178 -0.78996 1.04023 3.13040 -1.05610 -1.04728 1.04288 3.13957 -3.13054 -1.04038 1.05631 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 2.84213 2.41516 3.52064 2.91005 2.08615 2.08976 2.80521 2.89677 2.08577 2.08170 2.92649 2.08241 2.08604 2.08533 2.08212 2.06087 2.05257 2.06128 3.79257 2.07013 2.07018 2.07050 2.16085 1.95758 2.16459 1.90200 1.94426 1.90852 1.92696 1.93193 1.84997 2.26346 1.96702 1.89768 1.91605 1.90003 1.91947 1.86031 1.87054 1.96491 1.91954 1.92513 1.93025 1.85436 1.95731 1.90388 1.92399 1.89645 1.91643 1.86311 1.58920 1.66283 1.59309 2.08531 2.10674 1.51412 2.08107 1.55242 1.51408 1.83777 1.83839 1.84899 1.97355 1.97453 1.97457 3.10332 3.20461 0.24425 2.37455 -1.86963 -2.91645 -0.78615 1.25286 0.00150 -3.11875 1.14405 -3.04937 -0.96342 -2.01670 0.07307 2.15902 -0.74721 1.36099 -2.89324 -2.88794 -0.77974 1.24921 1.35230 -2.82268 -0.79373 0.24570 2.36550 -1.85349 1.04862 -1.05308 -3.09348 -1.05824 3.12326 1.08285 -3.09045 1.09104 -0.94936 -0.73694 1.36906 -2.88231 -2.88158 -0.77558 1.25624 1.35541 -2.82178 -0.78996 1.04023 3.13040 -1.05610 -1.04728 1.04288 3.13957 -3.13054 -1.04038 1.05631 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000000 0.000000 0.000004 0.000001 0.000015 0.000010 0.000060 0.000040 YES YES YES YES 1.481525e-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 2 2 2 3 4 4 4 7 7 7 8 8 15 15 15 15 19 19 19 2 3 15 4 5 6 7 8 9 10 8 11 12 13 14 16 17 18 19 20 21 22 1.504 1.278 1.863 1.5399 1.1039 1.1059 1.4845 1.5329 1.1037 1.1016 1.5486 1.102 1.1039 1.1035 1.1018 1.0906 1.0862 1.0908 2.0069 1.0955 1.0955 1.0957 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 2 2 3 1 1 1 4 4 5 1 2 2 2 8 8 9 3 3 3 8 8 11 4 4 4 7 7 13 1 1 1 16 16 16 17 17 18 15 15 15 20 20 21 1 1 1 2 2 2 2 2 2 3 4 4 4 4 4 4 7 7 7 7 7 7 8 8 8 8 8 8 15 15 15 15 15 15 15 15 15 19 19 19 19 19 19 3 15 15 4 5 6 5 6 6 7 8 9 10 9 10 10 8 11 12 11 12 12 7 13 14 13 14 14 16 17 18 17 18 19 18 19 19 20 21 22 21 22 22 123.8075 112.1609 124.022 108.9767 111.398 109.3502 110.4066 110.6915 105.9954 129.6867 112.7021 108.7288 109.7813 108.8638 109.9778 106.5881 107.1739 112.5808 109.9818 110.302 110.5954 106.247 112.1455 109.0844 110.2367 108.6587 109.8034 106.7484 91.0545 95.273 91.2776 119.4796 120.7074 86.7528 119.2363 88.9472 86.7505 105.2963 105.3318 105.9393 113.0763 113.1321 113.1348 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A44 1 15 19 16 -1 177.8074 -DE/DX|=|0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 3 3 3 15 15 15 2 15 2 2 2 3 3 3 1 1 1 5 5 5 6 6 6 1 1 1 2 2 2 9 9 9 10 10 10 3 3 3 11 11 11 12 12 12 16 16 16 17 17 17 18 18 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 3 3 3 4 4 4 4 4 4 4 4 4 7 7 7 7 7 7 7 7 7 15 15 15 15 15 15 15 15 2 2 2 2 2 2 3 3 15 15 15 15 15 15 4 4 4 4 4 4 4 4 4 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 19 19 19 19 19 19 19 19 4 5 6 4 5 6 7 7 16 17 18 16 17 18 8 9 10 8 9 10 8 9 10 8 11 12 7 13 14 7 13 14 7 13 14 4 13 14 4 13 14 4 13 14 20 21 22 20 21 22 20 21 13.9944 136.0517 -107.1217 -167.1003 -45.0431 71.7835 0.0857 -178.691 65.5489 -174.7162 -55.2001 -115.5486 4.1863 123.7024 -42.8118 77.9791 -165.7706 -165.4667 -44.6758 71.5745 77.4813 -161.7278 -45.4775 14.0774 135.5329 -106.1969 60.0813 -60.3368 -177.2434 -60.6324 178.9495 62.0429 -177.0697 62.5122 -54.3944 -42.2237 78.4411 -165.144 -165.1023 -44.4375 71.9774 77.659 -161.6763 -45.2614 59.6009 179.3585 -60.5101 -60.005 59.7526 179.884 -179.3669 -59.6093 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 190 A 182 A 182 298 190 31 31 358.0643706620 22 22 22 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0127062329 0.000000 1.503991 0.000000 1.278046 2.456500 0.000000 2.477835 1.539933 2.761010 0.000000 2.166149 1.103944 3.257167 2.185314 0.000000 2.141744 1.105853 3.087555 2.190371 1.764770 0.000000 2.502014 3.064709 1.484455 2.556911 3.966912 3.667828 0.000000 2.817683 2.557981 2.441201 1.532905 3.497943 2.966093 1.548632 0.000000 2.859514 2.163595 3.036443 1.103743 2.412475 3.072157 2.792372 2.159194 0.000000 3.424055 2.175570 3.814103 1.101590 2.597371 2.438629 3.508668 2.171903 1.768046 0.000000 3.293884 3.964502 2.161988 3.494906 4.944430 4.376660 1.101965 2.190163 3.839747 4.332904 0.000000 3.127863 3.663930 2.131221 2.963220 4.375111 4.457409 1.103885 2.195340 2.776195 3.913934 1.764527 0.000000 3.088324 2.798148 2.825938 2.161873 3.846937 2.784209 2.170132 1.103511 3.069465 2.513161 2.415565 3.075073 0.000000 3.870186 3.508927 3.391025 2.175364 4.333970 3.917525 2.183669 1.101809 2.510804 2.477942 2.605658 2.443682 1.769878 0.000000 1.863043 2.801213 2.787253 4.162537 2.887374 3.092137 4.230689 4.666361 4.451328 4.969928 4.872375 4.773326 4.794947 5.730108 0.000000 2.176017 2.806491 3.171414 4.103167 2.513510 3.336834 4.520665 4.879032 4.159680 4.882889 5.330519 4.865798 5.199846 5.869459 1.090567 0.000000 2.241126 3.537231 2.679178 4.711950 3.799554 3.871993 4.157188 4.918138 4.961245 5.629751 4.627089 4.660888 5.049620 5.961732 1.086174 1.880152 0.000000 2.179761 2.724158 3.219616 4.200658 2.895372 2.603275 4.549494 4.714811 4.719028 4.838520 5.119021 5.270919 4.615328 5.806869 1.090784 1.895802 1.878006 0.000000 3.867360 4.603768 4.735841 6.058272 4.402836 4.706672 6.205989 6.660113 6.299110 6.762000 6.778561 6.702696 6.719895 7.728039 2.006940 2.229168 2.264394 2.229224 0.000000 4.304443 5.174281 5.025423 6.527802 4.911909 5.466575 6.494594 7.117721 6.603985 7.314137 7.084674 6.836004 7.311542 8.146345 2.527417 2.475714 2.515676 3.097588 1.095464 0.000000 4.306798 5.132225 5.055403 6.587878 5.111098 5.068310 6.514510 7.010776 6.957611 7.286218 6.933184 7.120228 6.923523 8.103561 2.527954 3.097851 2.514506 2.476336 1.095492 1.827812 0.000000 4.265432 4.659217 5.315158 6.162414 4.259440 4.668872 6.731444 6.966187 6.411550 6.723402 7.393292 7.238990 7.011796 8.018429 2.536931 2.492158 3.132402 2.492241 1.095663 1.828543 1.828594 0.000000 C8H14 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 96.0856 AuxInfo=1/0/N:1;2;3;4;7;8;15;19;5;6;9;10;11;12;13;14;16;17;18;20;21;22/rA:22nC0C0C0C0H0H0C0C0H0H0H0H0H0H0C0H0H0H0C0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;/rC:-.2284,-.1538,-.0253;.3295,1.2393,.0743;.494,-1.2055,-.0999;1.8276,1.2054,-.2804;-.208,1.937,-.5914;.1796,1.6215,1.1011;1.9722,-1.3416,-.1071;2.5586,.016,.3527;1.9308,1.1447,-1.3776;2.3054,2.1486,.0287;2.3256,-2.1528,.5496;2.323,-1.5919,-1.1233;2.4739,.0834,1.4509;3.6334,.0583,.114;-2.0911,-.1688,.0057;-2.1313,.3586,-.9481;-2.182,-1.251,.0223;-2.1042,.3815,.9474;-4.0936,-.0372,.0328;-4.4297,-.5583,-.8703;-4.4042,-.5363,.9572;-4.3249,1.0337,.0231; 4.5069431 0.9212358 0.7974194 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= 190 190 190 190 190 MxSgAt= 22 MxSgA2= 22. 1 open 1 1 1 -312.732904370734 -312.732904371 1 0.7126 3.088359426348e+02 -1.437960720261e+03 4.583402088266e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221148182 LenY= 3221111641 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. 0.7126 Using compressed storage, NAtomX= 22. Will process 23 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: UHF open shell wavefunction. IDoAtm=1111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. 6613 words used for storage of precomputed grid. Keep R1 and R2 ints in memory in canonical form, NReq=569948259. 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= 16653 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. MDV= 3221225472 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 0. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 66 vectors produced by pass 0 Test12= 1.36D-14 1.45D-09 XBig12= 1.68D+02 6.78D+00. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 1.36D-14 1.45D-09 XBig12= 1.03D+01 5.08D-01. 66 vectors produced by pass 2 Test12= 1.36D-14 1.45D-09 XBig12= 4.20D-01 1.24D-01. 66 vectors produced by pass 3 Test12= 1.36D-14 1.45D-09 XBig12= 6.65D-03 1.28D-02. 66 vectors produced by pass 4 Test12= 1.36D-14 1.45D-09 XBig12= 6.72D-05 1.09D-03. 66 vectors produced by pass 5 Test12= 1.36D-14 1.45D-09 XBig12= 4.72D-07 7.09D-05. 66 vectors produced by pass 6 Test12= 1.36D-14 1.45D-09 XBig12= 3.77D-09 5.99D-06. 28 vectors produced by pass 7 Test12= 1.36D-14 1.45D-09 XBig12= 2.54D-11 3.94D-07. 6 vectors produced by pass 8 Test12= 1.36D-14 1.45D-09 XBig12= 1.60D-13 3.22D-08. 2 vectors produced by pass 9 Test12= 1.36D-14 1.45D-09 XBig12= 1.09D-15 2.38D-09. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 498 with 69 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 110.29 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 175.506 -14.145 87.706 -1.479 1.050 67.658 147.203 -18.856 100.751 -2.034 1.971 79.002 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 C C C C H H C C H H H H H H C H H H C H H H 13 13 13 13 1 1 13 13 1 1 1 1 1 1 13 1 1 1 13 1 1 1 -0.27426 0.06223 0.39147 -0.01504 -0.00260 -0.00250 0.00852 0.03286 0.00033 0.00051 0.00475 0.00189 -0.00065 0.00236 -0.04393 -0.01790 -0.01580 -0.01741 -0.33770 0.00614 0.00610 0.00632 -154.15754 34.98152 220.04580 -8.45282 -5.81396 -5.59356 4.79033 18.47055 0.74521 1.12952 10.61573 4.21322 -1.46043 5.28179 -24.69297 -40.00947 -35.30724 -38.89993 -189.82017 13.71736 13.62823 14.12802 -55.00724 12.48228 78.51781 -3.01618 -2.07457 -1.99592 1.70931 6.59075 0.26591 0.40304 3.78796 1.50338 -0.52112 1.88467 -8.81107 -14.27638 -12.59850 -13.88046 -67.73256 4.89470 4.86289 5.04123 -51.42142 11.66858 73.39938 -2.81956 -1.93933 -1.86581 1.59788 6.16111 0.24857 0.37677 3.54103 1.40538 -0.48715 1.76182 -8.23669 -13.34572 -11.77723 -12.97562 -63.31719 4.57562 4.54589 4.71260 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 -0.296426 -0.021663 -0.137257 -0.016272 -0.001541 -0.004626 0.053538 -0.012362 -0.002670 -0.001572 0.010396 0.008840 -0.003071 0.004913 0.198921 -0.009697 0.002042 -0.010115 -0.626499 -0.000405 0.000596 0.002612 0.277914 0.053917 0.357797 0.012553 0.000079 0.000605 -0.024523 0.036425 0.004200 0.002180 -0.004507 -0.007470 -0.000640 -0.001218 -0.093205 0.003911 0.004442 0.004030 0.311930 0.019840 0.021475 -0.042239 0.018513 -0.032254 -0.220539 0.003719 0.001463 0.004021 -0.029015 -0.024063 -0.001531 -0.000608 -0.005889 -0.001370 0.003711 -0.003695 -0.105716 0.005786 -0.006483 0.006084 0.314570 -0.019435 -0.022072 0.039627 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 -0.056683 0.026358 0.508427 0.001883 -0.004732 -0.003085 0.027113 0.035419 0.001229 0.000038 -0.007341 0.000501 0.004131 0.002561 -0.038143 -0.006014 0.004700 -0.005492 0.052305 -0.010091 -0.008636 0.017036 -0.002754 0.002908 0.034387 0.004490 0.003954 -0.002552 0.001770 0.010206 0.000501 0.000035 0.008573 -0.009897 0.001795 -0.001456 -0.004457 0.005939 -0.001011 -0.005438 0.012643 -0.019047 0.018564 0.000290 0.017835 0.008192 0.040398 0.000318 -0.001428 0.000807 -0.001982 0.018301 -0.002509 -0.000424 -0.003072 0.002105 0.004638 0.001346 0.001034 -0.005761 0.000044 0.006283 -0.000691 -0.034189 0.033506 0.000783 0.9953 0.0972 0.0031 0.0034 -0.0675 0.9977 -0.0972 0.993 0.0675 -0.302 0.0173 0.2847 -40.521 2.321 38.201 -14.459 0.828 13.631 -13.517 0.774 12.742 1 C 13 -0.123 -0.056 0.9908 0.9463 -0.3073 0.1001 0.2989 0.95 0.0908 -0.0331 -0.0299 0.063 -4.439 -4.014 8.453 -1.584 -1.432 3.016 -1.481 -1.339 2.82 2 C 13 0.8482 -0.5286 -0.0333 -0.0027 -0.067 0.9977 0.5297 0.8462 0.0583 -0.4555 -0.2233 0.6788 -61.119 -29.971 91.09 -21.809 -10.694 32.503 -20.387 -9.997 30.384 3 C 13 0.9765 -0.0593 -0.2073 0.2018 -0.087 0.9756 0.0759 0.9944 0.073 -0.0173 0.0046 0.0127 -2.327 0.62 1.707 -0.83 0.221 0.609 -0.776 0.207 0.569 4 C 13 0.7926 0.5249 -0.3103 -0.1404 0.6523 0.7449 0.5934 -0.5468 0.5907 -0.0062 -5.0E-4 0.0068 -3.32 -0.284 3.604 -1.185 -0.101 1.286 -1.107 -0.095 1.202 5 H 1 0.9069 0.3749 0.1923 -0.2552 0.8518 -0.4575 -0.3353 0.3659 0.8682 -0.0064 0.0011 0.0053 -3.437 0.585 2.853 -1.227 0.209 1.018 -1.147 0.195 0.952 6 H 1 -0.275 0.8616 0.4267 0.117 -0.4105 0.9043 0.9543 0.2986 0.0121 -0.0342 -0.0279 0.062 -4.584 -3.742 8.326 -1.636 -1.335 2.971 -1.529 -1.248 2.777 7 C 13 0.8828 -0.3933 -0.257 0.1257 -0.3292 0.9358 0.4527 0.8584 0.2411 -0.0311 -0.0291 0.0602 -4.175 -3.909 8.084 -1.49 -1.395 2.885 -1.393 -1.304 2.697 8 C 13 0.761 -0.3062 -0.572 0.6369 0.1849 0.7484 0.1234 0.9338 -0.3357 -0.0035 -0.0017 0.0053 -1.889 -0.92 2.809 -0.674 -0.328 1.002 -0.63 -0.307 0.937 9 H 1 0.999 -0.0149 -0.043 0.0447 0.1464 0.9882 0.0084 0.9891 -0.1469 -0.0016 -7.0E-4 0.0022 -0.84 -0.357 1.197 -0.3 -0.127 0.427 -0.28 -0.119 0.399 10 H 1 -0.4038 -0.0306 0.9143 0.3057 0.9375 0.1664 0.8622 -0.3467 0.3692 -0.0096 -0.0074 0.017 -5.107 -3.973 9.08 -1.822 -1.418 3.24 -1.704 -1.325 3.029 11 H 1 -0.3473 0.7144 -0.6075 0.3916 0.6991 0.5983 0.8521 -0.0301 -0.5225 -0.0095 -0.0054 0.0149 -5.071 -2.875 7.945 -1.809 -1.026 2.835 -1.691 -0.959 2.65 12 H 1 0.7281 -0.6628 0.1748 -0.5987 -0.4907 0.633 0.3338 0.5655 0.7542 -0.0064 -0.0016 0.008 -3.415 -0.844 4.26 -1.219 -0.301 1.52 -1.139 -0.282 1.421 13 H 1 0.2502 -0.4812 0.8401 -0.221 0.8164 0.5335 0.9426 0.3191 -0.0979 -0.0049 -0.001 0.0059 -2.614 -0.551 3.165 -0.933 -0.196 1.129 -0.872 -0.184 1.056 14 H 1 0.007 -0.0607 0.9981 0.128 0.99 0.0593 0.9917 -0.1274 -0.0147 -0.1058 -0.0981 0.2039 -14.199 -13.161 27.36 -5.066 -4.696 9.763 -4.736 -4.39 9.126 15 C 13 0.9396 0.2632 -0.2191 -0.0494 0.7372 0.6738 0.3388 -0.6223 0.7057 -0.0128 -0.001 0.0137 -6.811 -0.508 7.319 -2.43 -0.181 2.612 -2.272 -0.169 2.441 16 H 1 0.1518 -0.0683 0.986 0.7733 -0.6132 -0.1615 0.6156 0.787 -0.0403 -0.0066 -0.0015 0.0081 -3.544 -0.787 4.33 -1.265 -0.281 1.545 -1.182 -0.262 1.444 17 H 1 0.9509 0.2397 0.1959 -0.0491 0.7415 -0.6692 -0.3057 0.6267 0.7168 -0.0126 -0.0013 0.0139 -6.733 -0.681 7.414 -2.403 -0.243 2.646 -2.246 -0.227 2.473 18 H 1 0.9984 -0.0555 -0.0134 0.0068 -0.1179 0.993 0.0567 0.9915 0.1173 -0.6296 0.3147 0.3148 -84.483 42.235 42.248 -30.146 15.07 15.075 -28.18 14.088 14.092 19 C 13 0.4066 0.4545 0.7926 0.9133 -0.2247 -0.3397 0.0237 0.862 -0.5064 -0.0488 0.0092 0.0396 -26.043 4.888 21.155 -9.293 1.744 7.548 -8.687 1.631 7.056 20 H 1 -0.3829 -0.4359 0.8145 0.923 -0.2161 0.3183 0.0373 0.8737 0.4851 -0.0487 0.009 0.0397 -25.999 4.812 21.186 -9.277 1.717 7.56 -8.672 1.605 7.067 21 H 1 (Enter /u/local/apps/gaussian/G16_C02/g16_avx2/l716.exe) PT1292.600S Thu Jun 19 21:39:19 2025 -10.31600 -10.30462 -10.30381 -10.29551 -10.29407 -10.29207 -10.28288 -10.27756 -0.92615 -0.83922 -0.82564 -0.79089 -0.72039 -0.70406 -0.66916 -0.56915 -0.54888 -0.52779 -0.52053 -0.51347 -0.50909 -0.48132 -0.46856 -0.45565 -0.45423 -0.43591 -0.42307 -0.40691 -0.38250 -0.31446 -0.27587 0.01902 0.12134 0.13282 0.14766 0.16918 0.17559 0.19710 0.20506 0.21376 0.21937 0.22166 0.22750 0.22932 0.24463 0.24767 0.25447 0.26833 0.28631 0.31711 0.33412 0.34092 0.40041 0.46461 0.49331 0.50689 0.51945 0.52401 0.52981 0.53888 0.55891 0.58415 0.59094 0.61436 0.64402 0.66673 0.68273 0.68952 0.69751 0.71438 0.72237 0.72484 0.73016 0.74171 0.75430 0.75817 0.76383 0.76971 0.77260 0.78005 0.78479 0.78626 0.78835 0.79886 0.80240 0.80828 0.81529 0.82618 0.85219 0.87304 0.90314 0.92192 0.92528 1.03369 1.06491 1.11599 1.13451 1.16295 1.20091 1.26025 1.29201 1.31302 1.32614 1.33699 1.37135 1.42378 1.44462 1.54075 1.55650 1.56353 1.58005 1.59590 1.62052 1.65937 1.69093 1.74075 1.74482 1.78838 1.80441 1.81805 1.82327 1.84213 1.85275 1.87075 1.87596 1.87905 1.90682 1.91857 1.92063 1.93163 1.96043 1.96967 1.97577 1.97907 1.98744 2.03945 2.04694 2.05680 2.09318 2.10680 2.11458 2.13400 2.19271 2.21241 2.26233 2.27152 2.27891 2.29575 2.30441 2.34477 2.34763 2.36645 2.39496 2.42431 2.45645 2.51144 2.52648 2.53974 2.54671 2.55369 2.61042 2.64849 2.68790 2.70915 2.73184 2.78476 2.84680 2.86869 2.87439 2.97800 2.98227 2.99910 3.01190 3.01532 3.02559 3.03765 3.07984 3.08774 3.10070 3.11889 3.15765 3.24649 -10.31384 -10.30361 -10.30331 -10.30083 -10.29475 -10.29435 -10.28947 -10.26697 -0.92328 -0.84181 -0.82080 -0.79762 -0.73178 -0.70121 -0.66709 -0.56722 -0.54551 -0.53175 -0.52380 -0.51047 -0.50748 -0.48246 -0.47248 -0.45798 -0.45698 -0.44147 -0.41618 -0.40643 -0.39390 -0.31134 -0.24777 0.01593 0.12362 0.13283 0.14889 0.16936 0.17543 0.19534 0.20607 0.21222 0.21664 0.21874 0.22244 0.22903 0.24353 0.24560 0.25142 0.26697 0.28620 0.31835 0.33711 0.34214 0.40185 0.46529 0.49283 0.50721 0.51851 0.52321 0.53152 0.54229 0.55612 0.55814 0.60943 0.61719 0.64703 0.67210 0.68181 0.68781 0.70151 0.71813 0.71980 0.72496 0.73291 0.74284 0.75437 0.75660 0.76085 0.76945 0.77140 0.77743 0.78066 0.78377 0.78997 0.79889 0.80195 0.80678 0.81530 0.82732 0.85107 0.87599 0.90421 0.90847 0.92538 1.03621 1.06371 1.11450 1.13563 1.16397 1.20589 1.25621 1.28888 1.30569 1.31841 1.33399 1.37328 1.42447 1.44714 1.54073 1.55270 1.56263 1.57984 1.59657 1.62141 1.65985 1.69185 1.74571 1.75112 1.79203 1.80347 1.81584 1.82075 1.84214 1.85141 1.87029 1.87496 1.87818 1.90732 1.91918 1.91974 1.93275 1.96211 1.96955 1.97912 1.98184 1.98830 2.04182 2.04564 2.05616 2.08018 2.08753 2.11701 2.14398 2.19954 2.21291 2.26720 2.27389 2.28238 2.29761 2.30614 2.34247 2.34714 2.35978 2.39670 2.42504 2.45760 2.51244 2.52490 2.53058 2.53309 2.55184 2.61309 2.64871 2.68973 2.71552 2.73271 2.78873 2.84508 2.85779 2.87549 2.97517 2.97645 2.99229 3.01164 3.01511 3.02094 3.03585 3.08152 3.08941 3.10580 3.11978 3.15998 3.25241 1-A. 6.53075988e-02 4.14033948e-01 3.94128913e-02 1.75506435e+02 -1.41448760e+01 8.77063418e+01 -1.47896806e+00 1.04954997e+00 6.76582911e+01 -1332.1795 -4.6778 -0.0009 -0.0008 0.0005 1.0644 7.2905 64.2467 90.9247 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -1332.1795 64.2421 90.9221 114.7944 188.9673 237.2367 239.1778 254.5569 294.8040 309.3258 424.1757 471.5788 492.6938 638.5546 710.2061 711.9985 818.8206 840.5823 876.9231 907.7001 933.1019 945.4723 1054.2346 1068.4095 1080.8228 1085.5646 1104.8494 1122.9375 1153.2254 1159.5601 1188.2843 1251.4449 1266.1628 1323.4028 1336.8336 1347.6341 1355.9329 1358.2299 1382.6206 1429.2156 1429.4759 1451.7075 1457.0759 1464.2219 1477.2317 1815.3147 3028.3447 3050.8442 3052.9671 3055.0431 3073.9375 3081.0896 3083.2712 3102.8042 3111.7912 3118.3295 3236.6055 3237.6066 3286.2723 3323.6486 6.3251 1.7623 1.4217 3.2004 1.9600 2.8033 1.2469 2.4144 2.1543 2.2567 2.7864 2.6633 4.5566 2.4843 1.1603 1.1687 1.6122 2.5746 2.0595 1.5257 2.6465 2.1947 1.3712 1.6966 1.6861 1.6675 1.2045 1.0821 1.2442 1.1783 1.3065 1.3271 1.2257 1.4751 1.1352 1.3589 1.4538 1.1068 1.4895 1.0778 1.0775 1.0891 1.0833 1.0924 1.1079 9.6850 1.0624 1.0614 1.0658 1.0653 1.0194 1.0876 1.0220 1.1025 1.1031 1.1064 1.1133 1.1134 1.1243 1.1217 6.6136 0.0043 0.0069 0.0248 0.0412 0.0930 0.0420 0.0922 0.1103 0.1272 0.2954 0.3490 0.6517 0.5968 0.3448 0.3491 0.6369 1.0718 0.9331 0.7406 1.3576 1.1559 0.8979 1.1411 1.1605 1.1578 0.8663 0.8040 0.9749 0.9335 1.0869 1.2245 1.1577 1.5221 1.1953 1.4540 1.5748 1.2030 1.6777 1.2971 1.2972 1.3523 1.3551 1.3799 1.4244 18.8041 5.7405 5.8204 5.8527 5.8582 5.6753 6.0829 5.7242 6.2538 6.2934 6.3389 6.8716 6.8763 7.1536 7.3005 18.1233 0.2759 0.2336 0.7819 0.6142 2.5486 1.1984 4.2155 0.9875 0.7769 0.8742 2.6391 10.0970 16.3415 2.0275 2.1192 8.6033 0.3142 5.9593 0.2402 28.4144 0.4540 63.4537 1.2226 6.6806 2.0171 11.1183 0.4070 0.4948 0.8323 4.9348 1.6869 5.7748 2.3306 2.2477 1.2113 9.2612 6.0415 6.0115 2.4016 2.9153 4.1569 3.9385 5.0048 0.4502 3.0880 29.8876 32.8343 23.0549 52.4222 20.4825 24.6019 6.2667 21.6003 27.8894 40.9235 12.1667 11.4413 0.0263 2.1429 -0.28 0.02 0.01 0.03 -0.02 -0.00 0.01 -0.03 -0.00 -0.00 0.01 -0.00 0.01 -0.03 0.00 0.02 -0.01 -0.00 -0.00 0.02 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.02 -0.00 -0.01 -0.03 0.01 0.01 0.01 0.01 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.01 0.58 -0.02 -0.01 -0.44 0.03 0.05 -0.34 0.03 -0.00 -0.43 0.03 -0.04 -0.25 0.01 0.00 0.02 -0.03 -0.05 0.02 -0.03 0.05 0.03 0.05 -0.00 0.00 0.01 -0.12 -0.00 0.01 -0.12 0.00 0.00 -0.05 0.03 -0.01 0.02 0.06 -0.01 -0.19 -0.10 0.04 -0.14 0.00 -0.00 0.05 -0.03 -0.00 0.10 0.13 -0.02 0.03 0.00 -0.00 0.05 -0.05 -0.00 0.08 0.08 0.00 0.08 -0.14 0.01 0.09 -0.01 -0.01 0.20 0.00 -0.00 -0.07 -0.06 0.26 0.08 0.00 -0.01 -0.37 0.06 -0.26 0.09 0.00 -0.01 0.13 -0.07 0.29 -0.01 0.08 -0.31 -0.01 0.01 -0.00 0.51 -0.00 -0.01 0.08 0.00 -0.01 0.06 -0.00 -0.00 0.09 -0.03 -0.01 -0.06 -0.05 0.01 0.12 0.09 -0.03 0.08 -0.00 -0.01 0.03 0.03 0.02 -0.09 -0.13 -0.04 -0.07 -0.01 0.01 -0.13 0.03 0.03 0.06 -0.05 -0.07 0.02 0.13 0.07 -0.08 0.01 0.01 -0.19 -0.00 -0.01 0.01 0.04 0.25 0.15 -0.01 -0.01 -0.29 -0.04 -0.26 0.16 -0.00 0.01 -0.07 0.05 0.37 -0.30 -0.07 -0.34 -0.29 0.02 0.02 0.33 0.01 -0.16 -0.02 -0.12 -0.11 -0.00 0.08 -0.10 -0.02 -0.12 0.03 0.01 -0.18 -0.16 0.00 -0.16 -0.13 -0.00 0.10 0.04 -0.00 -0.02 0.09 0.01 -0.10 0.05 0.01 -0.21 0.07 0.02 0.18 0.07 -0.01 0.14 0.09 -0.00 -0.05 0.08 0.01 -0.02 0.19 0.03 0.02 -0.14 -0.01 0.07 -0.16 -0.02 -0.09 -0.13 0.00 0.08 -0.13 -0.01 0.06 0.27 0.02 -0.08 0.32 0.04 -0.05 0.37 0.04 0.31 0.32 -0.01 0.00 -0.00 0.07 -0.01 0.02 -0.13 -0.01 -0.01 0.01 0.03 0.00 0.02 0.03 -0.13 -0.32 -0.13 0.21 -0.22 -0.00 0.02 -0.10 -0.04 -0.02 0.05 0.14 0.02 0.03 0.00 -0.01 0.09 0.06 -0.06 -0.24 -0.06 0.19 -0.16 -0.18 -0.09 0.05 -0.01 -0.01 0.18 0.02 -0.02 0.20 0.04 -0.11 0.15 0.02 -0.01 0.31 -0.01 0.07 0.15 0.02 0.00 -0.08 0.18 0.21 -0.26 -0.15 -0.20 -0.25 0.04 0.01 0.11 -0.04 0.04 0.02 -0.05 0.03 0.02 -0.10 0.00 -0.02 -0.08 -0.01 -0.04 -0.08 0.04 0.05 -0.00 0.02 0.03 -0.11 -0.01 0.00 -0.12 -0.01 0.01 -0.12 -0.07 -0.04 -0.03 -0.01 -0.10 -0.12 -0.01 0.01 -0.08 -0.02 0.01 -0.18 0.01 0.01 -0.10 -0.02 0.08 0.14 0.00 0.02 0.13 0.26 0.16 0.14 -0.00 -0.28 0.12 -0.26 0.18 0.31 -0.03 -0.02 0.31 -0.22 0.09 0.27 0.16 0.08 0.26 -0.04 -0.25 -0.01 0.00 -0.03 -0.01 -0.01 0.05 -0.02 0.00 -0.08 -0.03 -0.01 -0.02 -0.04 0.05 0.13 0.05 -0.09 0.09 -0.02 -0.01 0.04 -0.03 0.01 0.01 -0.08 -0.06 -0.03 -0.01 0.00 -0.08 -0.09 0.03 0.13 0.07 -0.09 0.09 -0.04 0.05 0.00 -0.03 0.01 0.02 0.03 0.02 -0.01 0.02 -0.35 -0.21 0.04 0.03 0.43 0.04 0.40 -0.22 0.07 -0.01 0.01 0.06 0.25 -0.14 0.09 -0.29 -0.13 0.05 -0.01 0.33 -0.02 0.00 0.04 -0.04 0.01 -0.04 -0.04 -0.03 0.24 -0.00 0.04 0.09 0.01 -0.06 -0.16 -0.15 0.11 -0.10 -0.05 0.00 -0.07 0.01 -0.03 -0.06 0.09 0.21 0.08 -0.03 -0.00 0.25 0.16 -0.07 -0.26 -0.29 0.15 -0.19 0.13 -0.11 -0.04 -0.01 -0.03 -0.17 0.03 0.00 -0.18 0.04 -0.19 -0.29 0.03 0.01 0.02 0.01 0.19 -0.29 0.08 -0.01 0.05 -0.06 0.10 0.04 0.22 -0.12 0.03 0.07 -0.01 0.22 0.01 -0.08 0.05 0.01 -0.07 0.03 0.04 -0.07 0.05 -0.04 -0.06 -0.08 -0.07 -0.07 0.11 0.11 -0.11 0.06 0.07 0.05 -0.07 -0.05 0.03 0.09 -0.11 -0.27 -0.08 -0.04 0.00 -0.29 0.22 -0.04 -0.27 0.00 0.30 -0.16 -0.30 0.03 0.07 -0.01 0.08 0.32 -0.00 0.20 -0.05 0.04 0.25 -0.03 -0.05 0.20 -0.09 0.01 0.20 -0.06 -0.02 -0.03 0.01 0.03 -0.09 0.03 0.11 -0.08 0.03 -0.20 -0.07 0.02 -0.01 -0.09 -0.06 -0.07 -0.09 -0.05 0.01 -0.08 -0.03 -0.04 0.06 0.09 -0.06 -0.14 -0.12 -0.22 -0.07 -0.08 0.02 -0.04 0.06 0.04 0.02 -0.08 0.07 0.30 0.09 -0.14 0.03 0.32 -0.02 0.07 0.21 0.08 -0.21 0.12 0.27 0.01 -0.06 -0.00 0.04 -0.28 0.02 0.21 0.08 0.01 0.30 0.13 -0.05 0.22 0.02 0.07 0.18 0.10 0.03 -0.03 -0.02 0.19 -0.11 -0.03 0.05 -0.07 -0.03 -0.17 -0.08 -0.06 0.04 -0.00 0.31 -0.07 0.05 -0.01 0.06 0.05 -0.17 -0.05 -0.03 0.02 -0.05 -0.27 -0.36 -0.20 0.48 -0.19 0.04 -0.06 -0.01 0.00 -0.03 -0.01 -0.09 -0.07 0.02 -0.00 -0.04 -0.04 -0.14 -0.00 0.16 0.21 -0.21 0.09 0.04 -0.06 -0.01 -0.01 0.04 -0.05 0.01 0.03 -0.11 0.15 0.04 -0.11 -0.00 0.03 -0.15 -0.11 0.03 -0.11 -0.01 0.00 0.02 -0.16 -0.01 0.08 0.17 -0.01 0.07 -0.05 -0.01 0.07 -0.18 -0.00 -0.02 -0.04 -0.07 -0.01 -0.02 0.11 -0.04 -0.01 -0.15 0.05 0.12 -0.05 -0.13 -0.13 0.04 -0.06 -0.00 0.13 0.01 0.20 0.01 0.08 -0.09 -0.43 0.06 -0.06 -0.03 -0.26 -0.06 -0.04 -0.16 -0.03 0.28 -0.04 0.53 0.01 0.10 0.12 -0.00 -0.28 -0.06 0.00 0.01 -0.09 0.00 0.00 -0.06 0.00 0.02 -0.07 0.01 0.01 0.09 -0.00 -0.00 0.06 0.01 -0.00 0.05 0.01 -0.01 0.09 -0.00 -0.00 -0.10 -0.11 0.19 0.18 -0.16 -0.02 -0.18 -0.15 -0.12 0.20 0.12 -0.06 0.08 -0.21 0.02 0.30 -0.06 -0.04 -0.14 0.17 0.03 0.03 0.12 0.00 0.37 0.31 -0.05 -0.00 0.15 0.18 -0.14 0.21 0.08 -0.02 0.11 0.08 -0.05 0.23 -0.01 0.06 -0.13 0.09 -0.07 -0.03 -0.04 0.04 -0.03 -0.05 -0.07 -0.03 -0.07 -0.14 -0.03 -0.04 0.04 -0.01 0.00 -0.09 0.01 0.04 0.13 0.00 0.04 0.06 -0.00 0.04 0.20 0.01 -0.04 0.01 0.07 0.03 -0.12 -0.19 -0.06 -0.03 0.01 0.05 0.04 -0.06 -0.14 -0.16 0.16 -0.03 -0.09 0.05 0.04 0.00 0.04 0.05 -0.20 -0.32 0.05 0.07 0.08 -0.31 0.06 -0.04 -0.16 -0.09 0.27 -0.02 0.42 0.08 0.08 -0.09 -0.05 -0.36 0.08 -0.01 0.00 0.12 -0.03 -0.00 0.12 -0.01 0.01 0.17 -0.03 0.01 -0.08 0.01 0.00 0.02 -0.02 -0.01 -0.05 -0.02 -0.01 -0.16 -0.00 -0.01 0.01 -0.00 0.01 0.00 -0.00 0.01 -0.00 -0.02 -0.00 -0.00 0.00 0.00 0.01 -0.03 -0.03 -0.02 0.03 -0.01 -0.00 -0.00 -0.00 -0.01 0.00 -0.00 -0.02 -0.02 0.00 0.00 0.01 -0.02 0.01 0.00 0.00 0.01 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 -0.02 0.00 0.06 -0.02 -0.08 0.08 -0.01 0.12 0.05 -0.02 -0.02 0.08 -0.03 -0.01 -0.09 0.03 -0.15 0.15 -0.06 -0.57 0.16 -0.01 0.73 0.06 -0.06 -0.01 -0.00 0.02 0.00 -0.00 0.01 0.00 0.01 -0.00 0.01 0.00 -0.00 0.00 -0.03 -0.02 -0.00 0.04 -0.01 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.01 -0.00 0.01 0.00 0.00 -0.01 0.01 0.02 0.01 -0.02 0.01 -0.03 -0.00 -0.01 0.01 -0.00 0.03 -0.01 -0.02 -0.06 -0.08 -0.04 -0.07 -0.05 -0.02 -0.05 0.09 -0.01 -0.07 0.01 0.03 0.09 0.75 -0.07 -0.12 -0.51 -0.04 -0.12 -0.24 -0.02 -0.14 0.06 0.03 0.06 0.00 -0.05 -0.08 0.05 0.07 -0.04 -0.06 -0.09 -0.04 -0.13 0.10 0.19 0.31 -0.22 0.03 -0.03 0.04 0.07 -0.08 -0.03 0.03 0.27 0.22 -0.03 -0.16 -0.17 0.38 0.02 -0.13 -0.17 -0.05 0.35 -0.01 0.24 0.14 0.04 -0.15 -0.03 -0.31 0.04 0.00 -0.01 0.15 -0.01 -0.02 0.12 -0.00 -0.02 0.08 -0.00 -0.01 -0.03 0.00 0.01 -0.01 0.00 -0.00 -0.08 0.01 -0.00 -0.03 0.00 -0.01 0.06 0.03 -0.04 0.11 -0.11 0.04 0.03 0.05 0.05 -0.03 -0.16 0.10 0.37 -0.20 -0.25 -0.13 0.10 -0.07 -0.04 0.18 -0.04 -0.12 0.02 -0.12 -0.13 -0.12 0.09 -0.02 -0.18 0.10 -0.06 0.46 0.31 0.05 -0.20 0.08 -0.22 -0.09 -0.12 -0.11 0.07 -0.03 0.02 -0.01 0.00 0.08 -0.02 -0.00 0.14 -0.01 0.01 0.13 -0.02 0.01 -0.03 0.00 -0.00 -0.05 0.00 0.01 -0.01 0.00 -0.00 -0.05 -0.00 0.00 -0.09 -0.04 -0.01 0.07 0.14 0.01 -0.02 -0.10 -0.02 0.00 -0.05 0.03 0.20 0.18 -0.04 0.13 0.21 -0.01 0.13 0.00 0.05 -0.14 -0.01 -0.04 0.04 0.01 0.03 0.26 -0.21 0.12 0.37 0.05 -0.03 0.22 0.22 0.02 0.13 0.08 -0.03 -0.20 0.10 -0.30 -0.07 -0.00 0.00 -0.28 0.01 0.02 -0.27 0.01 0.01 -0.25 0.01 -0.01 0.05 -0.00 -0.00 0.09 -0.01 -0.01 0.10 -0.01 0.00 0.07 0.00 -0.00 -0.00 -0.00 -0.05 -0.03 -0.02 0.12 0.02 0.03 -0.04 0.03 -0.01 -0.07 0.06 -0.26 -0.21 -0.30 0.27 -0.03 -0.01 0.02 0.12 0.03 -0.04 -0.06 -0.17 0.31 -0.10 0.11 -0.12 0.14 0.13 -0.18 -0.21 -0.16 0.37 -0.02 -0.21 0.27 -0.10 0.09 -0.23 0.18 0.01 0.00 0.01 -0.05 0.01 0.01 0.01 0.00 0.03 0.08 -0.00 0.01 -0.00 -0.00 -0.01 -0.02 0.00 0.00 0.01 0.00 -0.00 -0.00 -0.00 0.00 0.03 0.06 0.02 -0.10 0.11 -0.02 -0.17 -0.12 -0.01 -0.05 -0.17 -0.03 -0.04 0.28 0.11 0.11 0.00 0.05 0.08 0.09 -0.01 0.18 -0.01 -0.03 0.12 0.25 -0.03 -0.16 -0.25 0.37 0.05 0.16 0.10 0.12 -0.10 0.05 -0.28 0.02 -0.07 0.27 0.20 0.39 0.02 0.00 -0.00 0.11 -0.02 -0.02 0.10 -0.00 -0.01 0.05 -0.01 0.01 -0.02 -0.00 0.00 -0.01 0.00 -0.00 -0.03 0.00 0.00 0.00 0.00 -0.00 0.00 -0.07 0.01 -0.16 0.07 -0.01 0.06 -0.01 0.01 0.12 0.02 -0.02 -0.37 0.09 0.18 -0.13 -0.17 0.08 -0.01 0.18 0.00 -0.04 -0.14 -0.02 0.12 -0.13 -0.02 0.38 -0.07 -0.11 -0.01 0.32 0.18 0.13 0.02 0.09 0.05 -0.23 -0.01 -0.04 -0.48 -0.07 0.01 0.01 -0.00 0.11 0.02 0.00 -0.06 0.01 -0.01 0.06 0.02 -0.01 -0.01 -0.01 0.00 -0.01 0.00 0.00 -0.03 0.00 0.00 0.01 -0.00 -0.00 -0.12 -0.05 0.00 -0.02 0.03 0.01 -0.02 0.02 -0.01 0.06 -0.01 0.02 0.09 0.11 0.00 -0.03 0.02 0.01 0.02 -0.05 0.00 -0.03 0.06 -0.02 0.06 -0.08 0.03 0.23 -0.08 -0.03 0.07 -0.06 -0.03 -0.02 -0.00 -0.03 -0.01 0.11 -0.02 -0.04 0.19 -0.04 0.03 0.00 -0.00 0.56 -0.02 -0.04 0.30 -0.02 -0.00 0.52 -0.02 0.02 -0.02 -0.01 0.00 -0.21 0.04 0.04 -0.22 0.04 -0.03 -0.19 -0.04 0.00 -0.01 0.02 0.06 0.05 -0.02 -0.11 -0.03 0.01 -0.06 -0.04 0.06 0.09 0.21 0.27 0.07 -0.08 -0.36 0.00 0.04 0.02 0.11 0.01 -0.07 -0.09 -0.35 -0.10 0.07 -0.08 0.18 -0.22 0.37 0.01 -0.08 -0.21 0.15 -0.01 -0.21 -0.20 -0.10 0.07 -0.14 0.17 -0.00 0.00 0.00 0.20 -0.03 -0.03 0.14 -0.01 -0.05 -0.18 0.00 -0.00 -0.01 0.00 0.01 0.04 -0.00 -0.00 -0.03 -0.00 0.00 -0.01 0.00 -0.00 -0.06 0.07 -0.02 0.04 -0.05 0.04 -0.09 -0.00 0.03 -0.04 0.07 -0.06 -0.04 -0.21 -0.07 0.08 0.18 -0.05 0.11 0.01 -0.03 -0.02 -0.10 0.05 -0.04 0.12 -0.06 -0.27 0.17 -0.02 0.16 0.12 0.09 0.43 0.07 0.07 0.17 -0.17 0.07 -0.04 -0.32 -0.10 0.00 0.00 -0.00 -0.04 -0.04 -0.02 0.47 -0.03 0.02 0.16 -0.05 0.04 0.00 0.01 -0.01 -0.12 0.02 0.03 -0.08 0.02 -0.03 -0.15 -0.02 0.00 0.03 0.11 0.02 -0.07 -0.09 -0.00 -0.08 0.02 -0.00 0.11 -0.03 0.02 -0.27 -0.19 0.05 -0.31 -0.28 0.04 0.05 -0.05 -0.00 -0.04 0.06 -0.03 0.13 -0.15 0.03 0.32 -0.13 -0.02 0.19 -0.00 -0.01 0.08 0.02 -0.02 -0.01 0.16 -0.03 -0.05 0.23 -0.05 -0.00 0.01 0.00 -0.20 -0.04 -0.02 0.40 -0.02 -0.02 -0.38 -0.03 0.02 -0.00 0.02 0.00 0.09 -0.01 -0.01 0.07 -0.01 0.01 -0.00 0.02 -0.00 -0.02 -0.00 -0.00 0.00 -0.00 0.01 -0.01 0.01 0.00 0.00 0.01 -0.01 0.02 0.00 -0.01 0.02 0.05 -0.01 0.01 -0.00 -0.00 -0.01 -0.01 0.00 0.01 0.01 -0.00 -0.00 0.01 -0.00 0.00 -0.01 0.00 0.04 0.00 0.00 0.02 -0.01 0.01 -0.01 -0.00 -0.02 -0.04 0.00 0.00 0.21 -0.01 -0.01 0.16 -0.01 0.00 0.23 -0.01 0.01 -0.12 0.01 0.00 0.50 -0.11 -0.14 0.51 -0.10 0.12 0.53 0.12 -0.01 0.00 -0.00 -0.02 0.01 0.00 -0.00 0.00 -0.01 0.04 -0.00 -0.00 -0.02 0.21 0.13 -0.03 -0.24 -0.14 0.01 -0.00 -0.01 -0.05 -0.00 -0.00 0.03 -0.20 0.16 -0.05 0.03 -0.03 0.03 -0.25 -0.07 0.01 0.34 0.08 0.05 0.05 0.28 0.02 -0.01 -0.14 -0.04 -0.00 -0.00 0.01 0.51 -0.04 -0.03 -0.07 0.00 -0.10 -0.46 0.05 -0.02 0.00 -0.00 0.02 0.05 0.00 0.00 -0.06 -0.00 0.01 0.01 -0.00 -0.00 -0.02 -0.08 0.03 0.02 0.05 -0.03 0.06 -0.03 0.01 -0.03 -0.00 0.02 0.12 0.17 0.02 -0.03 -0.09 0.01 -0.04 0.02 -0.02 0.02 -0.00 0.00 -0.20 0.09 -0.01 0.13 -0.08 0.01 -0.33 -0.11 -0.03 0.08 0.04 0.02 -0.03 0.16 -0.01 0.02 -0.02 0.03 -0.01 0.01 -0.01 -0.47 -0.00 0.00 0.68 -0.04 0.03 0.00 -0.04 0.02 -0.00 0.02 -0.01 0.01 -0.01 0.00 0.06 -0.00 -0.01 -0.08 0.01 0.00 0.02 0.05 0.06 0.00 -0.03 -0.05 -0.05 0.02 0.02 0.02 0.00 0.02 0.07 0.09 0.03 -0.19 -0.27 0.02 0.02 -0.02 -0.03 -0.00 -0.01 -0.01 -0.23 0.05 -0.00 0.08 -0.01 -0.03 -0.10 -0.05 -0.00 0.33 0.13 0.05 -0.01 0.24 -0.02 0.00 -0.06 0.01 0.00 -0.01 -0.02 -0.28 0.05 0.03 -0.42 0.03 0.08 0.57 -0.02 0.00 0.00 -0.01 -0.02 -0.06 0.00 -0.01 0.03 0.00 -0.00 0.05 -0.01 0.00 -0.00 0.01 -0.02 0.07 -0.01 -0.02 -0.03 -0.01 0.02 -0.05 0.06 0.01 -0.33 -0.28 0.02 0.11 0.02 -0.03 0.04 0.06 0.04 0.02 -0.08 -0.02 -0.16 0.03 0.00 0.37 -0.15 -0.02 -0.41 -0.23 -0.08 0.07 0.10 0.04 -0.03 -0.22 -0.02 0.00 0.51 0.02 -0.01 -0.00 0.00 0.14 -0.02 -0.01 -0.08 0.00 -0.02 -0.01 0.00 0.00 0.00 -0.00 0.00 -0.01 0.00 0.00 -0.03 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.03 -0.04 -0.00 -0.01 0.01 -0.00 0.02 0.02 -0.01 0.10 -0.19 -0.07 0.04 0.46 0.26 -0.04 -0.03 -0.03 0.01 0.01 0.03 -0.11 0.13 -0.27 0.13 -0.16 0.14 -0.10 -0.15 -0.13 -0.04 0.42 0.32 0.08 -0.19 0.20 -0.13 0.06 -0.22 0.10 0.00 0.00 0.00 0.04 -0.01 -0.00 0.02 -0.00 -0.01 -0.08 0.01 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.02 0.00 0.01 -0.05 -0.02 0.05 -0.01 -0.02 0.01 0.05 0.01 -0.05 0.40 0.24 -0.05 -0.23 -0.03 0.03 0.04 0.03 0.05 -0.04 -0.02 -0.05 0.39 -0.12 -0.01 -0.28 0.19 -0.07 -0.36 -0.25 -0.10 0.09 0.13 0.04 -0.05 -0.34 -0.03 -0.05 0.25 -0.07 0.01 0.00 -0.00 -0.07 0.02 0.01 0.01 0.00 0.02 0.01 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.02 0.03 -0.00 -0.07 -0.07 -0.01 -0.04 -0.02 -0.00 0.00 0.03 0.03 0.19 0.13 -0.00 0.33 0.19 -0.05 0.15 0.06 -0.00 -0.04 0.01 0.01 -0.10 -0.05 0.02 0.18 -0.05 0.01 -0.33 -0.23 -0.10 -0.43 -0.36 -0.10 0.05 0.27 0.00 -0.03 -0.35 -0.01 0.01 0.01 0.00 -0.01 -0.06 -0.04 -0.04 0.01 -0.00 -0.02 -0.06 0.04 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.01 -0.00 -0.00 0.00 -0.00 -0.00 0.01 0.01 -0.00 -0.02 -0.02 -0.00 -0.01 0.00 -0.00 0.00 0.01 -0.00 0.07 0.04 -0.02 0.10 0.04 -0.01 0.00 -0.00 -0.00 0.00 -0.01 0.01 -0.05 0.02 -0.01 0.07 -0.02 -0.00 0.02 0.02 0.01 0.00 -0.00 -0.00 0.02 0.00 0.01 -0.00 0.04 0.00 -0.00 -0.10 -0.00 0.02 0.60 0.38 0.10 -0.11 0.05 -0.01 0.54 -0.38 -0.00 0.00 0.00 0.02 0.03 -0.02 0.01 0.03 0.02 -0.04 -0.00 0.00 0.02 0.01 0.00 -0.06 -0.08 0.00 0.00 0.01 0.00 -0.07 0.04 -0.03 0.35 0.18 -0.06 0.22 0.11 -0.03 -0.06 -0.04 0.00 0.04 0.08 0.01 0.01 0.04 -0.03 0.53 -0.29 0.06 0.13 0.06 0.03 0.24 0.18 0.05 0.04 -0.48 0.05 0.06 -0.13 0.07 0.01 0.01 -0.00 -0.03 -0.07 -0.05 -0.03 0.02 0.02 -0.02 -0.08 0.05 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.02 -0.01 -0.01 -0.10 -0.06 -0.01 0.01 0.01 -0.00 0.10 0.01 0.01 0.21 0.19 0.00 0.34 0.24 -0.05 -0.06 0.00 -0.01 -0.01 -0.11 0.03 -0.35 0.20 -0.05 -0.08 0.15 -0.11 0.18 0.19 0.09 0.03 0.05 0.01 0.05 0.22 0.02 -0.05 0.57 -0.04 0.01 0.02 0.01 -0.05 -0.13 -0.07 -0.00 0.02 -0.09 -0.04 -0.04 0.04 -0.00 0.00 0.00 -0.01 -0.00 0.00 -0.00 -0.01 -0.01 0.00 0.00 -0.01 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.02 0.02 0.01 0.02 -0.01 -0.00 0.00 -0.00 0.00 -0.01 0.00 -0.02 0.00 0.00 -0.01 0.01 -0.01 0.01 0.02 0.01 0.00 0.00 0.00 0.00 0.05 -0.00 -0.00 0.05 -0.00 -0.00 0.01 -0.09 0.13 0.34 0.09 -0.00 0.02 0.78 -0.13 -0.42 0.16 0.00 -0.00 0.00 0.03 -0.03 0.01 -0.03 0.02 0.01 0.00 0.00 0.05 0.01 -0.00 0.00 0.02 -0.02 0.02 0.00 0.01 -0.00 -0.13 0.09 -0.01 0.20 0.06 -0.03 -0.11 -0.02 0.00 -0.03 0.02 -0.02 0.04 -0.12 -0.01 0.59 -0.33 0.08 0.22 -0.07 -0.03 0.15 0.13 0.02 0.01 -0.06 0.01 -0.02 0.56 -0.05 0.05 0.12 0.09 -0.00 0.00 0.00 -0.02 -0.02 -0.01 -0.00 0.00 -0.03 0.01 0.01 -0.00 0.00 -0.00 -0.00 -0.01 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.03 -0.01 0.00 0.00 -0.05 0.00 0.01 -0.00 -0.00 -0.02 -0.08 0.20 -0.22 -0.02 -0.11 0.55 0.21 -0.06 -0.02 0.74 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.01 0.01 -0.01 0.01 -0.01 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.02 -0.02 0.00 0.00 0.02 -0.00 -0.04 0.02 -0.00 -0.08 0.03 0.08 0.63 -0.41 0.19 0.40 0.33 -0.22 -0.11 -0.23 -0.00 0.00 -0.00 0.03 -0.04 -0.02 0.01 -0.00 0.00 0.01 0.02 -0.02 -0.12 0.23 0.36 -0.22 0.33 -0.18 -0.04 0.04 0.01 0.02 0.00 0.02 -0.13 -0.22 -0.01 -0.04 -0.05 0.24 0.18 -0.17 -0.33 0.20 -0.32 0.17 -0.27 -0.03 -0.01 -0.04 0.00 -0.25 -0.00 -0.00 0.00 -0.01 -0.00 0.00 0.00 -0.00 -0.01 0.00 0.01 -0.01 0.00 0.00 -0.00 -0.00 -0.01 0.01 -0.01 -0.00 -0.00 -0.00 0.00 0.01 0.00 0.00 -0.00 0.03 -0.04 -0.02 -0.00 -0.01 -0.00 -0.00 0.00 -0.01 -0.13 0.24 0.39 -0.26 0.34 -0.19 0.03 -0.05 -0.02 -0.00 0.00 -0.01 -0.02 -0.09 -0.00 -0.01 -0.03 0.09 -0.22 0.21 0.41 -0.23 0.40 -0.20 0.08 -0.00 0.00 0.02 -0.01 0.08 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.01 -0.00 0.01 -0.01 0.00 0.00 -0.00 -0.00 -0.01 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.01 -0.00 -0.01 0.00 -0.00 0.01 0.00 0.00 0.00 0.00 0.03 0.04 -0.04 0.02 -0.03 -0.06 0.02 -0.05 0.03 -0.01 0.01 0.00 -0.04 -0.00 -0.04 -0.22 -0.43 -0.03 -0.13 -0.06 0.47 0.03 -0.04 -0.08 0.06 -0.06 0.04 0.50 0.00 0.01 0.08 0.06 0.48 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.02 -0.02 -0.01 0.01 0.00 0.00 -0.02 -0.05 0.03 -0.09 0.12 0.22 -0.15 0.19 -0.10 -0.02 0.02 0.01 -0.05 0.01 -0.03 0.19 0.40 0.02 0.07 0.06 -0.42 0.09 -0.11 -0.20 0.11 -0.19 0.10 0.42 -0.00 0.01 0.06 0.00 0.41 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.01 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.22 0.55 0.04 -0.04 -0.06 -0.00 0.42 -0.47 -0.03 0.00 0.00 -0.00 -0.04 -0.10 -0.06 -0.01 -0.13 0.04 -0.11 0.02 0.00 0.01 -0.01 -0.00 0.01 0.00 0.00 0.01 -0.00 -0.01 -0.12 0.00 0.01 -0.11 0.03 -0.01 0.01 0.02 -0.00 0.01 0.05 0.03 -0.11 -0.01 0.00 0.25 0.01 -0.03 0.04 -0.05 0.00 0.26 0.01 0.02 0.03 -0.00 -0.00 -0.03 0.01 0.02 -0.03 0.01 -0.02 -0.04 -0.02 0.00 0.00 -0.00 -0.00 0.03 -0.05 -0.04 -0.00 0.00 0.00 0.00 0.01 0.00 -0.26 0.34 -0.35 -0.10 0.27 0.77 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.01 -0.03 -0.07 -0.02 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.01 -0.02 -0.00 -0.02 0.00 -0.00 0.01 0.03 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.01 -0.00 -0.01 0.01 -0.01 0.00 -0.01 -0.02 0.03 -0.05 -0.03 -0.02 -0.00 -0.02 -0.00 0.00 0.06 -0.04 -0.07 -0.02 -0.17 0.39 -0.33 -0.22 0.15 0.67 -0.03 0.02 0.28 0.31 0.01 -0.08 0.00 0.00 0.00 0.00 -0.00 0.01 0.00 0.01 -0.00 0.00 -0.00 -0.01 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.02 0.00 0.00 -0.00 0.03 0.03 -0.05 -0.06 0.09 -0.08 0.02 -0.05 -0.14 -0.00 0.01 0.00 -0.01 -0.00 0.01 -0.07 0.05 0.81 -0.22 -0.45 -0.16 0.02 -0.05 0.05 0.03 -0.02 -0.09 0.00 -0.00 -0.05 0.08 0.01 -0.02 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.01 -0.01 0.01 -0.00 0.00 0.01 -0.01 0.02 0.02 -0.04 -0.01 -0.05 0.01 -0.00 -0.10 -0.03 -0.05 -0.02 0.04 -0.11 0.10 0.12 -0.09 -0.37 -0.07 0.04 0.74 0.48 0.02 -0.12 0.00 -0.00 0.00 -0.00 0.00 -0.01 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 -0.01 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.01 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.01 -0.00 0.00 0.01 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.01 0.06 -0.10 -0.01 -0.09 0.00 -0.00 0.06 0.10 0.03 -0.00 -0.00 -0.15 -0.27 -0.47 -0.14 -0.26 0.48 -0.10 0.56 -0.01 0.00 -0.00 0.00 0.02 -0.03 0.08 -0.00 0.00 0.00 -0.01 -0.01 0.00 -0.36 0.47 -0.45 0.07 -0.17 -0.45 0.00 -0.00 0.00 0.00 0.00 -0.00 0.01 -0.01 -0.09 0.09 0.18 0.06 -0.00 0.01 -0.01 0.00 -0.00 -0.00 -0.00 0.00 0.03 -0.02 -0.00 0.00 0.00 -0.00 0.00 -0.01 0.11 -0.21 -0.01 -0.18 0.00 -0.00 0.12 0.20 -0.00 0.00 -0.00 0.01 0.02 0.04 0.01 0.02 -0.04 0.01 -0.05 0.00 -0.00 0.00 0.00 0.01 -0.01 0.03 0.00 -0.00 -0.00 -0.00 -0.01 0.00 -0.15 0.20 -0.19 0.02 -0.06 -0.14 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.04 0.03 0.07 0.02 -0.00 0.00 -0.00 0.01 -0.00 -0.02 -0.00 0.00 0.02 -0.01 -0.00 0.00 -0.00 0.01 0.00 0.02 -0.27 0.49 0.03 0.44 -0.01 0.00 -0.29 -0.49 0.01 -0.00 -0.00 -0.03 -0.05 -0.08 -0.03 -0.05 0.08 -0.02 0.10 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.01 -0.01 0.01 -0.00 0.00 0.00 0.01 -0.04 0.08 0.03 0.00 -0.02 -0.00 0.00 0.03 -0.02 -0.04 -0.01 -0.25 0.57 -0.46 0.15 -0.11 -0.44 -0.01 0.01 0.14 -0.36 -0.01 0.08 -0.00 -0.00 0.00 -0.00 0.00 -0.01 -0.00 -0.00 0.00 -0.00 0.00 0.01 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.01 0.00 0.00 -0.00 -0.02 -0.05 -0.05 0.03 -0.04 0.03 -0.01 0.04 0.09 -0.00 -0.01 0.02 -0.04 -0.00 0.03 -0.04 0.02 0.40 0.30 0.60 0.20 -0.06 0.13 -0.10 0.06 -0.04 -0.17 0.02 -0.02 -0.25 0.44 0.02 -0.10 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.01 0.00 -0.00 -0.00 0.01 0.03 0.04 -0.03 0.03 -0.03 0.01 -0.03 -0.07 -0.00 -0.01 0.03 -0.05 0.00 0.05 0.03 -0.02 -0.38 -0.18 -0.36 -0.12 -0.07 0.16 -0.13 0.07 -0.05 -0.20 0.04 -0.03 -0.51 0.54 0.02 -0.12 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.01 0.02 -0.01 -0.02 0.00 0.00 0.00 0.01 -0.00 -0.09 0.04 0.03 0.04 0.10 0.17 0.29 -0.55 -0.15 0.74 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.01 -0.00 0.02 -0.03 -0.00 -0.01 -0.00 0.00 -0.02 -0.04 -0.00 -0.04 -0.09 0.24 0.39 0.67 -0.13 -0.24 0.41 -0.06 0.30 -0.02 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.10 0.03 -0.34 0.61 0.00 0.02 -0.00 -0.01 0.36 0.61 -0.00 -0.00 -0.01 0.01 0.02 0.04 -0.01 -0.02 0.04 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.10 0.00 -0.01 0.17 -0.30 0.07 0.87 -0.01 -0.01 0.16 0.28 -0.00 -0.00 0.00 0.00 0.01 0.01 0.00 0.01 -0.01 -0.01 0.02 -0.00 6 6 6 6 1 1 6 6 1 1 1 1 1 1 6 1 1 1 6 1 1 1 298.150 1.00000 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 6 6 6 6 1 1 6 6 1 1 1 1 1 1 6 1 1 1 6 1 1 1 12.00000 12.00000 12.00000 12.00000 1.00783 1.00783 12.00000 12.00000 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 12.00000 1.00783 1.00783 1.00783 12.00000 1.00783 1.00783 1.00783 110.10955 400.43576 1959.04374 2263.22706 1.0 4.1E-4 -1.8E-4 -4.1E-4 1.0 -0.0017 1.8E-4 0.0017 1.0 asymmetric 1 0.21630 0.04421 0.03827 4.50694 0.92124 0.79742 511838.9 92.43 130.82 165.16 271.88 341.33 344.12 366.25 424.16 445.05 610.29 678.50 708.88 918.74 1021.83 1024.41 1178.10 1209.41 1261.70 1305.98 1342.53 1360.32 1516.81 1537.20 1555.06 1561.89 1589.63 1615.66 1659.23 1668.35 1709.68 1800.55 1821.73 1904.08 1923.41 1938.94 1950.89 1954.19 1989.28 2056.32 2056.70 2088.68 2096.41 2106.69 2125.41 2611.83 4357.11 4389.48 4392.54 4395.53 4422.71 4433.00 4436.14 4464.24 4477.17 4486.58 4656.75 4658.19 4728.21 4781.99 0.194949 0.204744 0.205689 0.160320 -312.537955 -312.528160 -312.527216 -312.572584 128.479 36.117 95.485 0.000 0.000 0.000 0.889 2.981 40.005 0.889 2.981 28.964 126.702 30.156 26.516 1 0.597 1.971 4.322 2 0.602 1.956 3.640 3 0.608 1.937 3.186 4 0.633 1.855 2.238 5 0.656 1.784 1.824 6 0.657 1.781 1.809 7 0.665 1.755 1.699 8 0.689 1.683 1.446 9 0.699 1.656 1.366 10 0.786 1.418 0.878 11 0.829 1.313 0.733 12 0.848 1.266 0.677 0.181037e-73 -73.742233 -169.797766 0.847363e+16 15.928070 36.675736 0.835753e-87 -87.077922 -200.504326 1 0.321280e+01 0.506884 1.167143 2 0.226097e+01 0.354294 0.815792 3 0.178230e+01 0.250982 0.577906 4 0.105952e+01 0.025110 0.057818 5 0.827554e+00 -0.082203 -0.189280 6 0.820118e+00 -0.086124 -0.198307 7 0.765043e+00 -0.116314 -0.267824 8 0.646969e+00 -0.189117 -0.435457 9 0.611545e+00 -0.213572 -0.491767 10 0.412629e+00 -0.384440 -0.885206 11 0.357203e+00 -0.447085 -1.029450 12 0.335737e+00 -0.474001 -1.091428 0.391183e+03 2.592380 5.969176 1 0.375147e+01 0.574202 1.322149 2 0.281559e+01 0.449570 1.035172 3 0.235111e+01 0.371273 0.854887 4 0.167158e+01 0.223126 0.513766 5 0.146687e+01 0.166393 0.383134 6 0.146052e+01 0.164507 0.378791 7 0.141394e+01 0.150432 0.346382 8 0.131766e+01 0.119803 0.275858 9 0.128993e+01 0.110566 0.254587 10 0.114828e+01 0.060047 0.138262 11 0.111449e+01 0.047075 0.108394 12 0.110226e+01 0.042285 0.097364 0.100000e+01 0.000000 0.000000 0.454142e+08 7.657191 17.631335 0.476978e+06 5.678498 13.075225 edo ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.1660 1.0524 0.1002 1.0701 -49.7940 -52.1645 -51.5649 -0.6062 -0.0970 -0.0146 1.3805 -0.9900 -0.3905 -0.6062 -0.0970 -0.0146 13.5662 4.3110 0.3656 -0.0549 -3.0125 -0.9955 -1.2128 1.5758 0.8264 0.3964 -1726.4646 -358.7746 -105.8255 1.4270 -1.8658 -2.0954 -1.5946 -1.0845 0.5106 -323.6226 -285.4742 -76.7251 0.4610 2.1207 -0.6129 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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) 0 1-A -312.7329044 0.712638 0. 0.134068 1.411E-9 5.012E-7 0.1949491 0.2047445 -312.5281599 -312.5272157 -312.5725839 1.0263718,-0.7360733,-0.2902985,-0.4506815,-0.0721057,-0.010833 C01[X(C8H14)] 0.0653076 0.414034 0.0394129 -0.2725361 0.4534845 0.011048 -0.0263847 -0.1082557 0.0222199 -0.0094075 0.0075982 -0.1261939 0.1113533 -0.0794682 -0.0015608 0.0866133 0.2916155 -0.0000933 0.0246436 -0.0013742 0.1778048 0.2835399 -0.4342063 -0.033689 0.4270113 -0.315644 -0.0172885 0.0550836 0.0067169 -0.1971086 0.1034274 0.0322581 0.0017673 -0.0446205 -0.0075264 0.0180334 -0.0525405 -0.0056496 0.1117357 -0.0409049 0.0843684 -0.0553804 -0.0064279 -0.0515595 0.047314 -0.0506297 0.1049477 -0.0040672 -0.0002711 -0.0232644 0.0332474 -0.0401921 -0.0257941 -0.0452735 0.0351194 -0.0941124 -0.1060322 0.2296938 -0.0286846 0.0038344 -0.4671436 0.1810047 -0.001277 -0.1094939 -0.0130794 0.1889322 -0.0823135 0.0475722 -0.0145768 0.1978387 0.0833117 0.0064585 0.0968724 0.0025074 0.1128225 0.0030558 0.0167167 0.0048353 0.0373735 0.0415812 -0.0247835 0.0461098 0.0283952 -0.148261 -0.0502079 -0.0902965 -0.0108577 -0.0965863 -0.1215674 -0.0233176 -0.0228164 -0.0446484 0.0518622 -0.0277698 0.0615492 -0.0253585 0.0742793 -0.0714658 0.0590891 -0.0694923 0.0999246 0.0153115 -0.0655527 0.0503082 0.0406461 -0.0101004 0.0400866 -0.0272544 0.0864189 -0.0818972 -0.0908623 0.0561895 0.0023215 0.0339793 -0.0132901 -0.0050862 -0.0125357 -0.0430446 -0.0093102 -0.1489774 -0.2280479 0.0039833 0.0120397 -0.0929449 0.0302105 -0.0009039 0.0168052 0.0038781 0.0546575 0.1084447 -0.2873273 -0.0025339 0.0039011 -0.0617736 -0.0031161 -0.012318 -0.0035522 0.0076783 0.1213332 0.0127239 0.0180068 -0.0061708 0.0228807 0.0294583 0.0286146 0.0206964 0.0219418 0.071195 0.0364629 0.0007931 -0.0109038 0.0450434 0.0007347 0.0004539 -0.0027688 0.0605213 0.1293193 0.0176059 -0.0223861 -0.0072242 0.0276958 -0.0278255 -0.0283265 -0.0194066 0.0177756 -0.0241983 0.0984925 -0.0000392 -0.0331494 0.0557227 0.0007781 0.0025361 0.0008678 0.048273 -0.1519589 -0.006265 -0.0336616 -0.0205922 0.0211455 -0.055689 -0.052631 -0.0517192 -0.0454973 -0.1502398 -0.005521 0.037422 -0.0177217 0.0236091 0.0543365 0.0562937 0.0505997 -0.0514522 -0.123551 0.0371861 0.0024247 0.0664354 -0.0952346 0.0009357 0.0017491 0.0013864 0.0491359 175.5064371|-14.1448685|87.7063394|-1.4789681|1.0495498|67.6582911 0.000000349 -0.000000174 0.000000108 -0.000000225 0.000000138 -0.000000588 0.000000116 0.000000208 0.000000567 -0.000000230 0.000000194 -0.000000742 -0.000000380 -0.000000291 -0.000000876 -0.000000149 0.000000586 -0.000000773 0.000000223 0.000000293 0.000000469 0.000000041 0.000000646 -0.000000250 -0.000000327 -0.000000301 -0.000000718 -0.000000359 0.000000438 -0.000001243 0.000000451 0.000000699 0.000000814 0.000000173 -0.000000110 0.000000557 0.000000156 0.000001152 -0.000000268 0.000000025 0.000000710 -0.000000381 -0.000000339 -0.000000326 0.000000334 -0.000000113 -0.000000802 0.000000077 0.000000266 -0.000000338 0.000000861 0.000000084 0.000000114 0.000000073 0.000000195 -0.000000683 0.000000478 0.000000014 -0.000001165 0.000000763 0.000000202 -0.000000280 0.000000751 -0.000000174 -0.000000706 -0.000000012 96.0856 AuxInfo=1/0/N:1;2;3;4;7;8;15;19;5;6;9;10;11;12;13;14;16;17;18;20;21;22/rA:22nC0C0C0C0H0H0C0C0H0H0H0H0H0H0C0H0H0H0C0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;/rC:-.2284,-.1538,-.0253;.3295,1.2393,.0743;.494,-1.2055,-.0999;1.8276,1.2054,-.2804;-.208,1.937,-.5914;.1796,1.6215,1.1011;1.9722,-1.3416,-.1071;2.5586,.016,.3527;1.9308,1.1447,-1.3776;2.3054,2.1486,.0287;2.3256,-2.1528,.5496;2.323,-1.5919,-1.1234;2.4739,.0834,1.4509;3.6334,.0583,.114;-2.0911,-.1688,.0057;-2.1313,.3586,-.9481;-2.182,-1.251,.0223;-2.1042,.3815,.9474;-4.0936,-.0372,.0328;-4.4297,-.5583,-.8703;-4.4042,-.5363,.9572;-4.3249,1.0337,.0231;