Gaussian 16 GINC-EXP-14-28 KEVINKWY TitleCard Required ES64L-G16RevC.01 1-Nov-2022 Gaussian 16 3-Jul-2019 ES64L-G16RevC.01 31 31 55 55 290 (5D, 7F) def2SVP 87 87 C1[X(C13H16O2)] C1[X(C13H16O2)] RPBE1PBE def2SVP FOpt #p opt freq scrf=(smd,solvent=thf) def2svp em=gd3bj pbe1pbe 188.13789999999995 0 1 AuxInfo=1/0/N:14,13,15,16,7,9,8,6,2,3,1,4,5,10,11/E:(3,4)(9,10)(12,13)(14,15)/CRV:5.3,7.3,9.3,10.3,14.1,15.1/rA:31CC3C3CCCC3C3CO1O1HCCCCHHHHHHHHHHHHHHH/rB:s1;s1;s2;s3s4;s4s5;s6;s7;s1s8;s2;s3;s6;s1;s8;s4;s5;s7;s9;s9;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g16 Output=2.log nprocshared=16 mem=32GB chk=2.chk #p opt freq scrf=(smd,solvent=thf) def2svp em=gd3bj pbe1pbe 1/18=20,19=15,26=3,38=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=1,70=32201,71=1,72=20,74=-13,124=41/1,2,3 4//1 5/5=2,38=5,53=20/2 6/7=2,8=2,9=2,10=2,28=1/1 7//1,2,3,16 1/18=20,19=15,26=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=43,7=101,11=2,25=1,30=1,70=32205,71=1,72=20,74=-13,124=41/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5,53=20/2 7//1,2,3,16 1/18=20,19=15,26=3/3(-5) 2/9=110/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 Title Card Required 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 12 12 12 12 12 12 12 12 12 16 16 1 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 15.9949146 15.9949146 1.0078250 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 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 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /cm/shared/apps/spack/cpu/opt/spack/linux-centos8-zen/gcc-8.3.1/gaussian-16.C.01-po5bqktfeugvmjyga3v7eigbecnokxng/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 1 1 1 1 2 2 3 3 4 4 4 5 5 6 6 7 7 8 8 9 9 13 13 13 14 14 14 15 15 15 16 16 16 2 3 9 13 4 10 5 11 5 6 15 6 16 7 12 8 17 9 14 18 19 20 21 22 23 24 25 26 27 28 29 30 31 1.5264 1.5263 1.5242 1.5317 1.4599 1.2108 1.46 1.2108 1.518 1.5088 1.518 1.5089 1.518 1.4877 1.0952 1.3474 1.106 1.5118 1.5173 1.1155 1.1154 1.1134 1.1134 1.1139 1.1123 1.1136 1.1136 1.1137 1.1134 1.1118 1.1136 1.1133 1.1117 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 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 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 2 2 2 3 3 9 1 1 4 1 1 5 2 2 2 5 6 3 3 3 4 6 4 4 5 5 7 6 6 8 7 7 9 1 1 1 8 8 18 1 1 1 20 20 21 8 8 8 23 23 24 4 4 4 26 26 27 5 5 5 29 29 30 1 1 1 1 1 1 2 2 2 3 3 3 4 4 4 4 4 5 5 5 5 5 6 6 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 3 9 13 9 13 13 4 10 10 5 11 11 5 6 15 15 15 4 6 16 16 16 7 12 7 12 12 8 17 17 9 14 14 8 18 19 18 19 19 20 21 22 21 22 22 23 24 25 24 25 25 26 27 28 27 28 28 29 30 31 30 31 31 104.0024 107.335 112.2841 107.3288 112.2686 113.0547 109.5015 124.7781 125.6995 109.4964 124.7701 125.7125 107.6956 119.9682 117.4146 120.557 117.8857 107.6986 119.9732 117.407 120.5295 117.9054 116.4236 119.1628 116.418 119.173 114.687 134.3036 110.6268 115.0697 128.6291 119.5239 111.847 114.41 108.9715 108.9738 108.5074 108.5112 107.2314 111.3771 111.3797 110.878 107.3104 107.8614 107.8577 113.7042 110.2258 110.2243 107.0486 107.045 108.3909 109.8814 109.9328 113.0157 108.5743 108.3144 106.9893 109.8791 109.9487 113.0042 108.5699 108.3286 106.9773 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 3 3 9 9 13 13 2 2 9 9 13 13 2 2 2 3 3 3 13 13 13 2 2 2 3 3 3 9 9 9 1 1 1 10 10 10 1 1 1 11 11 11 2 2 15 15 2 2 15 15 2 2 2 5 5 5 6 6 6 3 3 16 16 3 3 3 4 4 4 6 6 6 4 4 5 5 12 12 6 6 17 17 7 7 7 14 14 14 7 7 7 9 9 9 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 2 2 2 2 2 2 3 3 3 3 3 3 9 9 9 9 9 9 9 9 9 13 13 13 13 13 13 13 13 13 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 6 6 6 6 15 15 15 15 15 15 15 15 15 6 6 6 6 16 16 16 16 16 16 16 16 16 7 7 7 7 7 7 8 8 8 8 9 9 9 9 9 9 14 14 14 14 14 14 4 10 4 10 4 10 5 11 5 11 5 11 8 18 19 8 18 19 8 18 19 20 21 22 20 21 22 20 21 22 5 6 15 5 6 15 4 6 16 4 6 16 3 16 3 16 7 12 7 12 26 27 28 26 27 28 26 27 28 7 12 7 12 29 30 31 29 30 31 29 30 31 8 17 8 17 8 17 9 14 9 14 1 18 19 1 18 19 23 24 25 23 24 25 12.2979 -166.1168 -101.2441 80.3412 133.917 -44.4977 -12.2997 166.109 101.2467 -80.3446 -133.9292 44.4795 55.6333 -66.0095 177.2828 -55.6462 -177.2891 66.0033 -179.9943 58.3629 -58.3448 -178.5004 61.7383 -58.3796 -61.7326 178.5062 58.3883 59.8736 -59.8877 179.9944 -7.9086 56.9079 -147.9619 170.4879 -124.6955 30.4347 7.9154 -56.9027 147.92 -170.4747 124.7073 -30.4701 -0.0042 -138.5196 138.5516 0.0362 12.7687 156.9997 -142.2467 1.9843 61.6754 -57.7605 -177.2158 -73.0616 167.5026 48.0473 -142.6673 97.8968 -21.5585 -12.7768 -157.0153 142.2793 -1.9592 -62.0851 57.3538 176.7973 72.6106 -167.9505 -48.5069 142.215 -98.3461 21.0975 -34.1697 145.8211 34.1758 -145.8334 -179.9915 -0.0007 -0.0036 179.9917 -179.9941 0.0012 0.0047 121.9018 -121.8982 -179.9909 -58.0938 58.1062 0.0068 -120.1921 120.2001 -179.9972 59.8039 -59.8039 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 0.10000e-02 0.10000e-05 F 305 A 290 A 487 305 1062.7251566589 31 1.00e+00 60 F IExCor= 1009 DFT=T Ex+Corr=PBE1PBE ExCW=0 ScaHFX= 0.250000 ScaDFX= 0.750000 0.750000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=141 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. local minimum Step number 12 out of a maximum of 186 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00168 0.00347 0.00499 0.00538 0.00735 0.00751 0.01001 0.01135 0.01650 0.01744 0.01996 0.02113 0.02209 0.02546 0.03424 0.03589 0.04479 0.05469 0.05557 0.05598 0.05648 0.05666 0.05711 0.05729 0.06773 0.06938 0.07109 0.07530 0.07747 0.09252 0.09982 0.10141 0.10792 0.11419 0.12729 0.15477 0.15800 0.15965 0.16000 0.16000 0.16000 0.16000 0.16001 0.16009 0.16032 0.16047 0.16300 0.16581 0.18427 0.18794 0.20970 0.21678 0.24034 0.24516 0.24933 0.25103 0.26174 0.27709 0.28989 0.29522 0.29692 0.30563 0.30652 0.31047 0.31796 0.32033 0.32070 0.32194 0.32218 0.32226 0.32230 0.32242 0.32246 0.32250 0.32284 0.32323 0.32414 0.32523 0.32906 0.32973 0.33072 0.33798 0.34196 0.36894 0.53023 0.98515 0.99578 -1.01901739e-09 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 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 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 2.88722 2.88721 2.90025 2.87585 2.81951 2.28222 2.81951 2.28222 2.89322 2.86702 2.83146 2.86703 2.83146 2.80550 2.06828 2.54249 2.06920 2.83544 2.83199 2.08813 2.08813 2.07733 2.07733 2.07944 2.07729 2.08552 2.08552 2.08056 2.07933 2.07693 2.08056 2.07933 2.07693 1.79575 1.92674 1.94247 1.92673 1.94247 1.92627 1.92150 2.18100 2.17944 1.92150 2.18100 2.17944 1.86263 1.95982 2.06821 2.17391 2.11874 1.86263 1.95983 2.06822 2.17390 2.11872 2.21397 1.92924 2.21397 1.92923 1.95523 2.27671 1.97411 2.03237 2.18706 2.10660 1.98953 2.05149 1.88394 1.88394 1.89684 1.89685 1.83951 1.91958 1.91957 1.94374 1.90434 1.88787 1.88787 1.95354 1.93491 1.93491 1.89034 1.89034 1.85634 1.93797 1.92335 1.94093 1.88118 1.89158 1.88697 1.93799 1.92332 1.94093 1.88118 1.89159 1.88696 0.31590 -2.77412 -1.74017 1.45300 2.39771 -0.69232 -0.31590 2.77405 1.74017 -1.45306 -2.39770 0.69225 0.98685 -1.16458 3.13829 -0.98686 -3.13829 1.16458 3.14158 0.99015 -0.99016 -3.08872 1.09668 -0.99602 -1.09670 3.08871 0.99601 1.04888 -1.04890 3.14159 -0.20358 0.90465 -2.76619 2.88650 -2.28846 0.32389 0.20359 -0.90464 2.76621 -2.88642 2.28853 -0.32381 -0.00001 -2.51811 2.51808 -0.00002 0.33251 2.80000 -2.26247 0.20503 1.02887 -1.05423 3.13671 -1.42303 2.77705 0.68481 -2.69183 1.50825 -0.58399 -0.33251 -2.79998 2.26247 -0.20500 -1.02942 1.05367 -3.13730 1.42249 -2.77760 -0.68539 2.69128 -1.50882 0.58340 -0.68228 2.45932 0.68226 -2.45932 3.14156 -0.00002 0.00002 -3.14158 -3.14159 0.00000 -0.00001 2.14487 -2.14489 3.14159 -0.99672 0.99670 -0.00000 -2.11278 2.11277 3.14159 1.02881 -1.02882 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00002 -0.00002 0.00002 0.00002 -0.00002 0.00000 -0.00002 0.00000 -0.00003 0.00001 -0.00000 0.00001 -0.00000 0.00001 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 -0.00000 0.00003 -0.00000 -0.00001 -0.00000 -0.00001 -0.00001 -0.00001 -0.00000 0.00002 -0.00001 -0.00000 0.00002 0.00001 -0.00005 0.00003 0.00001 -0.00002 0.00001 -0.00006 0.00003 0.00001 -0.00001 0.00002 0.00002 0.00002 0.00002 -0.00004 0.00001 -0.00002 0.00001 -0.00002 0.00000 0.00002 -0.00003 -0.00001 -0.00001 0.00002 0.00002 0.00001 -0.00000 -0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00001 -0.00002 0.00001 0.00000 -0.00000 -0.00001 0.00000 -0.00001 0.00002 0.00000 -0.00000 -0.00000 -0.00007 -0.00012 -0.00009 -0.00013 -0.00007 -0.00012 0.00008 0.00012 0.00009 0.00013 0.00007 0.00011 0.00002 0.00002 0.00002 -0.00002 -0.00002 -0.00002 0.00000 0.00000 0.00000 -0.00001 -0.00002 -0.00001 0.00002 0.00001 0.00002 0.00000 -0.00000 -0.00000 0.00004 0.00005 -0.00003 0.00009 0.00009 0.00002 -0.00006 -0.00006 0.00001 -0.00010 -0.00010 -0.00003 0.00001 -0.00007 0.00010 0.00001 -0.00003 -0.00005 0.00004 0.00001 0.00016 0.00016 0.00017 0.00007 0.00007 0.00008 0.00007 0.00007 0.00008 0.00004 0.00006 -0.00003 -0.00001 -0.00010 -0.00010 -0.00010 -0.00001 -0.00002 -0.00002 -0.00000 -0.00001 -0.00001 -0.00000 -0.00001 0.00000 -0.00000 0.00001 0.00000 -0.00001 -0.00001 -0.00000 -0.00000 0.00000 -0.00001 0.00002 0.00000 -0.00001 0.00002 0.00000 0.00001 -0.00000 0.00000 0.00001 -0.00000 0.00001 0.00002 -0.00003 -0.00001 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00001 -0.00000 -0.00000 -0.00000 0.00001 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00001 -0.00000 -0.00000 -0.00001 -0.00000 -0.00000 -0.00002 -0.00001 0.00000 0.00000 -0.00000 0.00002 0.00001 -0.00001 -0.00000 0.00001 -0.00001 -0.00000 0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00002 -0.00002 0.00001 0.00001 -0.00002 -0.00002 -0.00002 -0.00001 0.00005 0.00000 0.00000 -0.00001 0.00002 -0.00000 -0.00002 -0.00001 0.00002 0.00002 -0.00002 -0.00001 0.00001 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00001 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00002 0.00005 -0.00001 0.00007 -0.00004 0.00004 0.00000 0.00009 -0.00002 0.00006 0.00001 0.00009 -0.00002 -0.00001 -0.00003 0.00000 0.00002 -0.00001 -0.00001 0.00000 -0.00002 0.00001 0.00001 0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00001 0.00003 0.00004 0.00003 -0.00005 -0.00004 -0.00004 0.00002 0.00002 -0.00000 -0.00006 -0.00007 -0.00008 -0.00003 0.00000 -0.00004 -0.00001 -0.00004 -0.00000 -0.00002 0.00001 0.00003 0.00003 0.00003 0.00003 0.00004 0.00003 0.00002 0.00003 0.00002 -0.00000 -0.00004 0.00001 -0.00003 0.00005 0.00005 0.00005 0.00002 0.00001 0.00002 0.00003 0.00002 0.00003 0.00002 0.00002 -0.00002 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00001 -0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00001 0.00001 -0.00002 0.00000 -0.00002 0.00001 -0.00002 0.00002 0.00000 0.00002 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00002 -0.00001 -0.00000 -0.00000 -0.00001 0.00002 -0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00002 -0.00005 0.00002 0.00001 -0.00001 0.00000 -0.00004 0.00001 0.00002 -0.00000 -0.00000 -0.00000 -0.00000 0.00001 0.00001 0.00002 -0.00002 0.00000 0.00000 -0.00000 -0.00000 -0.00003 0.00001 0.00001 0.00000 0.00000 0.00002 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00000 -0.00002 0.00002 -0.00000 0.00000 -0.00000 -0.00001 -0.00001 0.00002 -0.00000 -0.00000 -0.00000 -0.00010 -0.00007 -0.00010 -0.00007 -0.00010 -0.00008 0.00008 0.00020 0.00007 0.00019 0.00008 0.00021 -0.00000 0.00001 -0.00002 -0.00001 0.00000 -0.00003 -0.00001 0.00001 -0.00002 -0.00000 -0.00000 -0.00000 0.00001 0.00001 0.00000 0.00001 0.00001 0.00001 0.00008 0.00008 0.00001 0.00005 0.00005 -0.00002 -0.00004 -0.00004 0.00001 -0.00016 -0.00016 -0.00011 -0.00002 -0.00007 0.00006 0.00001 -0.00006 -0.00006 0.00001 0.00002 0.00018 0.00019 0.00020 0.00010 0.00011 0.00011 0.00009 0.00010 0.00010 0.00004 0.00002 -0.00002 -0.00004 -0.00005 -0.00006 -0.00005 0.00001 -0.00000 0.00000 0.00002 0.00001 0.00002 0.00001 0.00001 -0.00001 -0.00001 0.00001 0.00001 -0.00000 -0.00000 0.00000 -0.00000 0.00001 -0.00000 0.00002 0.00001 -0.00000 0.00002 0.00000 0.00001 -0.00000 0.00000 0.00001 -0.00000 2.88721 2.88721 2.90024 2.87586 2.81949 2.28222 2.81949 2.28222 2.89320 2.86704 2.83147 2.86704 2.83146 2.80551 2.06828 2.54249 2.06919 2.83545 2.83199 2.08813 2.08813 2.07733 2.07733 2.07944 2.07729 2.08552 2.08552 2.08056 2.07933 2.07693 2.08056 2.07933 2.07692 1.79576 1.92672 1.94246 1.92673 1.94246 1.92629 1.92150 2.18099 2.17945 1.92150 2.18099 2.17945 1.86265 1.95977 2.06822 2.17392 2.11873 1.86264 1.95979 2.06822 2.17392 2.11872 2.21397 1.92924 2.21397 1.92923 1.95524 2.27672 1.97410 2.03237 2.18707 2.10659 1.98952 2.05145 1.88394 1.88395 1.89685 1.89685 1.83952 1.91957 1.91957 1.94374 1.90434 1.88788 1.88788 1.95354 1.93491 1.93491 1.89034 1.89034 1.85635 1.93797 1.92333 1.94095 1.88118 1.89158 1.88696 1.93798 1.92331 1.94095 1.88118 1.89159 1.88696 0.31580 -2.77419 -1.74026 1.45293 2.39760 -0.69239 -0.31582 2.77426 1.74024 -1.45287 -2.39762 0.69246 0.98685 -1.16457 3.13827 -0.98687 -3.13829 1.16455 3.14158 0.99016 -0.99018 -3.08873 1.09668 -0.99602 -1.09669 3.08872 0.99601 1.04889 -1.04889 -3.14159 -0.20351 0.90473 -2.76618 2.88654 -2.28841 0.32387 0.20355 -0.90468 2.76622 -2.88658 2.28837 -0.32392 -0.00003 -2.51818 2.51814 -0.00002 0.33245 2.79995 -2.26246 0.20504 1.02905 -1.05404 3.13691 -1.42293 2.77716 0.68492 -2.69174 1.50835 -0.58389 -0.33247 -2.79996 2.26245 -0.20504 -1.02947 1.05361 -3.13735 1.42250 -2.77760 -0.68538 2.69130 -1.50880 0.58342 -0.68227 2.45933 0.68225 -2.45934 3.14157 -0.00001 0.00001 -3.14158 -3.14159 0.00000 0.00000 2.14487 -2.14487 -3.14159 -0.99672 0.99673 -0.00000 -2.11277 2.11277 3.14159 1.02882 -1.02883 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000004 0.000001 0.000372 0.000053 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.746721e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 1 1 1 1 2 2 3 3 4 4 4 5 5 6 6 7 7 8 8 9 9 13 13 13 14 14 14 15 15 15 16 16 16 2 3 9 13 4 10 5 11 5 6 15 6 16 7 12 8 17 9 14 18 19 20 21 22 23 24 25 26 27 28 29 30 31 1.5278 1.5278 1.5347 1.5218 1.492 1.2077 1.492 1.2077 1.531 1.5172 1.4983 1.5172 1.4983 1.4846 1.0945 1.3454 1.095 1.5005 1.4986 1.105 1.105 1.0993 1.0993 1.1004 1.0993 1.1036 1.1036 1.101 1.1003 1.0991 1.101 1.1003 1.0991 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 2 2 2 3 3 9 1 1 4 1 1 5 2 2 2 5 6 3 3 3 4 6 4 4 5 5 7 6 6 8 7 7 9 1 1 1 8 8 18 1 1 1 20 20 21 8 8 8 23 23 24 4 4 4 26 26 27 5 5 5 29 29 30 1 1 1 1 1 1 2 2 2 3 3 3 4 4 4 4 4 5 5 5 5 5 6 6 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 3 9 13 9 13 13 4 10 10 5 11 11 5 6 15 15 15 4 6 16 16 16 7 12 7 12 12 8 17 17 9 14 14 8 18 19 18 19 19 20 21 22 21 22 22 23 24 25 24 25 25 26 27 28 27 28 28 29 30 31 30 31 31 102.8886 110.3938 111.2951 110.3935 111.2955 110.3671 110.094 124.9619 124.8726 110.0937 124.9619 124.8727 106.7206 112.2893 118.4994 124.5559 121.3949 106.721 112.2898 118.5 124.5553 121.3938 126.8513 110.5373 126.8512 110.5365 112.0265 130.4457 113.1083 116.446 125.3095 120.6991 113.9914 117.5416 107.9415 107.9417 108.6812 108.6813 105.3959 109.9836 109.9835 111.3682 109.1107 108.1672 108.1671 111.9297 110.8624 110.8622 108.3087 108.3087 106.3602 111.0373 110.1999 111.2071 107.7836 108.3794 108.1152 111.0384 110.1981 111.2071 107.7836 108.3804 108.115 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 3 3 9 9 13 13 2 2 9 9 13 13 2 2 2 3 3 3 13 13 13 2 2 2 3 3 3 9 9 9 1 1 1 10 10 10 1 1 1 11 11 11 2 2 15 15 2 2 15 15 2 2 2 5 5 5 6 6 6 3 3 16 16 3 3 3 4 4 4 6 6 6 4 4 5 5 12 12 6 6 17 17 7 7 7 14 14 14 7 7 7 9 9 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 2 2 2 2 2 2 3 3 3 3 3 3 9 9 9 9 9 9 9 9 9 13 13 13 13 13 13 13 13 13 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 6 6 6 6 15 15 15 15 15 15 15 15 15 6 6 6 6 16 16 16 16 16 16 16 16 16 7 7 7 7 7 7 8 8 8 8 9 9 9 9 9 9 14 14 14 14 14 4 10 4 10 4 10 5 11 5 11 5 11 8 18 19 8 18 19 8 18 19 20 21 22 20 21 22 20 21 22 5 6 15 5 6 15 4 6 16 4 6 16 3 16 3 16 7 12 7 12 26 27 28 26 27 28 26 27 28 7 12 7 12 29 30 31 29 30 31 29 30 31 8 17 8 17 8 17 9 14 9 14 1 18 19 1 18 19 23 24 25 23 24 18.0997 -158.9456 -99.7042 83.2505 137.3784 -39.6669 -18.0999 158.9416 99.7042 -83.2542 -137.3783 39.6633 56.5423 -66.7258 179.8108 -56.5429 -179.811 66.7256 179.9995 56.7314 -56.732 -176.9707 62.8354 -57.0676 -62.8361 176.9701 57.0671 60.0966 -60.0973 -180.0003 -11.6644 51.8324 -158.4909 165.3841 -131.1191 18.5576 11.665 -51.8319 158.4919 -165.3798 131.1233 -18.5529 -0.0004 -144.2772 144.2756 -0.0013 19.0514 160.4284 -129.6299 11.7471 58.9498 -60.4032 179.7202 -81.5336 159.1134 39.2368 -154.2306 86.4164 -33.4602 -19.0514 -160.4268 129.63 -11.7454 -58.9816 60.3709 -179.754 81.5028 -159.1448 -39.2697 154.1988 -86.4487 33.4263 -39.092 140.9087 39.0905 -140.9087 179.9983 -0.0009 0.0009 -179.9991 -179.9998 0.0002 -0.0003 122.892 -122.893 -180.0004 -57.108 57.1069 -0.0003 -121.0535 121.0528 179.9998 58.9465 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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-D3(BJ) -0.0350480697 PCM SMD-Coulomb. Total charges None On-the-fly selection TetraHydroFuran 7.425700 1.974025 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 188.13789999999995 AuxInfo=1/0/N:14,13,15,16,7,9,8,6,2,3,1,4,5,10,11/E:(3,4)(9,10)(12,13)(14,15)/CRV:5.3,7.3,9.3,10.3,14.1,15.1/rA:31CC3C3CCCC3C3CO1O1HCCCCHHHHHHHHHHHHHHH/rB:s1;s1;s2;s3s4;s4s5;s6;s7;s1s8;s2;s3;s6;s1;s8;s4;s5;s7;s9;s9;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.526368 0.000000 1.526326 2.405595 0.000000 2.439067 1.459940 2.404883 0.000000 2.439029 2.404765 1.460031 1.517969 0.000000 3.023379 2.570752 2.570898 1.508850 1.508854 0.000000 3.001640 2.915278 2.915329 2.547118 2.547046 1.487728 0.000000 2.552133 2.921182 2.921158 3.195488 3.195400 2.613213 1.347368 0.000000 1.524209 2.457523 2.457390 3.298820 3.298719 3.332307 2.577644 1.511815 0.000000 2.429832 1.210777 3.568034 2.379156 3.573319 3.558919 3.784855 3.665202 3.123373 0.000000 2.429757 3.568048 1.210837 3.573525 2.379429 3.559274 3.785081 3.665273 3.123193 4.682777 0.000000 4.107346 3.524760 3.525008 2.255344 2.255462 1.095198 2.184910 3.488461 4.388682 4.399603 4.400155 0.000000 1.531661 2.539455 2.539189 3.652384 3.652283 4.488180 4.523979 3.913788 2.549056 2.968951 2.968381 5.546796 0.000000 3.891438 4.318909 4.318954 4.661380 4.661340 3.938396 2.476348 1.517262 2.508958 4.861927 4.862109 4.628526 5.057147 0.000000 3.780629 2.544861 3.720375 1.517952 2.636533 2.592924 3.834206 4.629866 4.755402 2.950957 4.800563 2.779609 4.721418 6.034465 0.000000 3.780410 3.719928 2.544906 2.636241 1.518033 2.593266 3.834584 4.630121 4.755385 4.799939 2.951335 2.780258 4.720883 6.034890 3.060822 0.000000 4.101326 3.936280 3.936422 3.421626 3.421625 2.143771 1.105965 2.073973 3.518670 4.700729 4.701131 2.335100 5.617046 2.583379 4.498038 4.498653 0.000000 2.161687 2.732970 3.433466 3.856705 4.195195 4.088075 3.275892 2.144856 1.115451 2.953145 4.138793 5.115882 2.778989 2.726699 5.175713 5.681981 4.115767 0.000000 2.161659 3.433521 2.732770 4.195217 3.856549 4.088040 3.275863 2.144847 1.115373 4.138938 2.952862 5.115894 2.778851 2.726828 5.682000 5.175706 4.115808 1.795938 0.000000 2.197443 3.511266 2.830661 4.496408 4.182601 5.102719 4.994005 4.244368 2.829370 4.036665 2.809174 6.164766 1.113368 5.217667 5.662066 5.153996 6.049476 3.157591 2.597770 0.000000 2.197510 2.831083 3.511126 4.182860 4.496446 5.102895 4.994214 4.244563 2.829539 2.809991 4.036192 6.164912 1.113413 5.217810 5.154575 5.661632 6.049658 2.598054 3.157576 1.793594 0.000000 2.191516 2.797103 2.796851 3.702511 3.702421 4.754747 5.111665 4.737297 3.513910 3.181343 3.180764 5.729505 1.113880 6.006580 4.486489 4.485744 6.217308 3.798280 3.798139 1.800297 1.800291 0.000000 4.753855 4.991590 4.991644 5.072492 5.072448 4.101723 2.632880 2.212709 3.500023 5.546457 5.546685 4.550545 6.035929 1.112260 6.335386 6.335917 2.250443 3.759947 3.760032 6.238428 6.238602 6.924457 0.000000 4.196446 4.490820 4.951051 5.077256 5.340410 4.600952 3.206856 2.170329 2.767918 4.762982 5.580842 5.325393 5.191019 1.113559 6.373374 6.793652 3.358487 2.513423 3.092267 5.418416 5.110847 6.188744 1.789801 0.000000 4.196514 4.951076 4.490934 5.340520 5.077303 4.601032 3.206882 2.170307 2.767893 5.580761 4.763230 5.325519 5.191020 1.113554 6.793410 6.373942 3.358562 3.092084 2.513573 5.110711 5.418503 6.188759 1.789756 1.806228 0.000000 3.950127 2.843872 3.887732 2.166630 3.021304 3.445155 4.687964 5.330970 5.174925 3.146892 4.856109 3.729519 4.559851 6.793894 1.113688 3.190155 5.461332 5.576513 6.028451 5.508383 5.010426 4.073605 7.210746 7.107508 7.469516 0.000000 4.268663 2.816245 4.523071 2.167037 3.549715 3.167712 4.158049 4.888449 5.067507 2.796530 5.675074 3.304305 5.178490 6.166861 1.113355 4.144482 4.719780 5.274692 6.096995 6.199396 5.393931 5.027517 6.425904 6.339693 7.042588 1.808254 0.000000 4.591325 3.502230 4.226076 2.204519 2.896472 2.711836 4.104630 5.129325 5.481811 4.019508 5.200677 2.462912 5.631927 6.486472 1.111780 2.889988 4.569241 6.014738 6.352311 6.492096 6.162704 5.384630 6.630027 6.943496 7.239679 1.804024 1.788567 0.000000 3.950813 3.885122 2.846787 3.017429 2.166569 3.443327 4.687564 5.331563 5.176062 4.852449 3.152729 3.726960 4.560985 6.794951 3.184006 1.113552 5.460848 6.028821 5.579149 5.013183 5.508624 4.074204 7.211461 7.469835 7.109921 2.913384 4.291826 3.162261 0.000000 4.266297 4.521866 2.813592 3.550297 2.167278 3.171632 4.161840 4.890480 5.066868 5.673682 2.792554 3.310464 5.173827 6.169684 4.145526 1.113309 4.725294 6.096332 5.273408 5.388609 6.195327 5.021679 6.430089 7.044844 6.342048 4.297246 5.208262 3.914483 1.808056 0.000000 4.592185 4.228183 3.502035 2.898600 2.204424 2.710643 4.102498 5.127597 5.481246 5.203390 4.018627 2.461012 5.633585 6.484128 2.894825 1.111747 4.566302 6.352456 6.013436 6.163395 6.494244 5.387261 6.627060 7.237994 6.940777 3.175263 3.916455 2.329447 1.804048 1.788365 0.000000 C13H16O2 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 0 0 0 0 0 0 0 0 0 188.13789999999995 AuxInfo=1/0/N:14,13,15,16,7,9,8,6,2,3,1,4,5,10,11/E:(3,4)(9,10)(12,13)(14,15)/CRV:5.3,7.3,9.3,10.3,14.1,15.1/rA:31CC3C3CCCC3C3CO1O1HCCCCHHHHHHHHHHHHHHH/rB:s1;s1;s2;s3s4;s4s5;s6;s7;s1s8;s2;s3;s6;s1;s8;s4;s5;s7;s9;s9;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.7902961 0.6092894 0.5893390 -19.20576 -19.20574 -10.31983 -10.31980 -10.26943 -10.25731 -10.25712 -10.25013 -10.24686 -10.24516 -10.23387 -10.23323 -10.23318 -10.23268 -10.22745 -1.06825 -1.06217 -0.94253 -0.84859 -0.81017 -0.75209 -0.73742 -0.71291 -0.69799 -0.67927 -0.63995 -0.61310 -0.56095 -0.54922 -0.51350 -0.50686 -0.48191 -0.47309 -0.45624 -0.44070 -0.43934 -0.43689 -0.43669 -0.41858 -0.41239 -0.40506 -0.39748 -0.39630 -0.39070 -0.38378 -0.37657 -0.37315 -0.36868 -0.36358 -0.34033 -0.33518 -0.29262 -0.27250 -0.25285 -0.24142 -0.03093 -0.02237 0.03012 0.06892 0.08228 0.08876 0.10832 0.11344 0.13017 0.13262 0.13670 0.13916 0.14183 0.15578 0.15906 0.16244 0.18055 0.18636 0.18924 0.20269 0.21201 0.21276 0.22173 0.23366 0.24020 0.24338 0.26514 0.27902 0.29865 0.29936 0.32218 0.32644 0.35155 0.37391 0.40232 0.41805 0.42486 0.43959 0.44603 0.45185 0.45340 0.46652 0.47733 0.49236 0.51197 0.52741 0.54028 0.54476 0.55363 0.57671 0.57810 0.59826 0.60413 0.60838 0.63642 0.63755 0.64089 0.64246 0.64654 0.64967 0.65895 0.66527 0.67193 0.67230 0.67818 0.67980 0.68093 0.69079 0.69198 0.70088 0.70784 0.71040 0.71309 0.71498 0.72141 0.72983 0.73151 0.74240 0.74463 0.74563 0.76097 0.76941 0.78350 0.78578 0.81210 0.81716 0.84925 0.85234 0.87341 0.88517 0.90274 0.91410 0.94387 0.97407 0.98831 1.00643 1.02606 1.05639 1.10863 1.10875 1.12524 1.14243 1.15081 1.16035 1.17431 1.17971 1.20724 1.24263 1.25632 1.30739 1.35726 1.37722 1.41730 1.42789 1.44199 1.45074 1.47808 1.48068 1.50731 1.52041 1.53322 1.54374 1.55273 1.55327 1.55522 1.56556 1.57137 1.60566 1.62617 1.65277 1.67272 1.68711 1.71135 1.71736 1.72131 1.73917 1.75157 1.76925 1.77639 1.78658 1.79200 1.80152 1.80510 1.80700 1.81216 1.82604 1.83029 1.84154 1.84929 1.85890 1.86546 1.87678 1.89394 1.89414 1.91380 1.92033 1.93319 1.93720 1.95474 1.95651 1.96706 1.99008 2.00353 2.00756 2.02402 2.04708 2.05807 2.06900 2.07294 2.09348 2.11629 2.12383 2.15723 2.16643 2.18208 2.20097 2.22521 2.23806 2.25412 2.29765 2.31563 2.32082 2.35487 2.35831 2.38534 2.38647 2.39730 2.42790 2.44226 2.44609 2.45978 2.47810 2.50030 2.51578 2.53763 2.54470 2.56597 2.58868 2.62509 2.62802 2.65291 2.67123 2.67352 2.72638 2.72879 2.73875 2.74856 2.76159 2.77095 2.79075 2.79486 2.84710 2.84767 2.86889 2.88029 2.91840 2.92401 2.94095 2.94592 2.95861 2.96935 2.97377 3.01286 3.02253 3.02585 3.03780 3.05076 3.14650 3.18560 3.23251 3.31118 3.39862 3.48130 3.64921 3.68460 1-A. -0.7059 -2.5452 -0.0020 2.6413 -78.4130 -83.8982 -106.2597 3.3653 0.0047 0.0199 11.1106 5.6254 -16.7360 3.3653 0.0047 0.0199 -0.4130 -4.0751 -0.0500 -4.3939 -1.9642 -0.0014 0.2279 -15.6087 0.0361 -0.0083 -1562.8027 -974.5926 -935.1148 7.9479 -0.0008 10.3761 0.1046 0.0687 -0.0288 -415.5123 -396.2509 -335.4932 0.0289 -0.0183 12.1828 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 188.13789999999995 AuxInfo=1/0/N:14,13,15,16,7,9,8,6,2,3,1,4,5,10,11/E:(3,4)(9,10)(12,13)(14,15)/CRV:5.3,7.3,9.3,10.3,14.1,15.1/rA:31CC3C3CCCC3C3CO1O1HCCCCHHHHHHHHHHHHHHH/rB:s1;s1;s2;s3s4;s4s5;s6;s7;s1s8;s2;s3;s6;s1;s8;s4;s5;s7;s9;s9;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.527849 0.000000 1.527848 2.389563 0.000000 2.475237 1.492021 2.425825 0.000000 2.475232 2.425819 1.492020 1.531028 0.000000 2.874082 2.499007 2.499015 1.517163 1.517165 0.000000 2.999300 3.009669 3.009678 2.684689 2.684688 1.484609 0.000000 2.595460 3.056618 3.056617 3.356805 3.356797 2.570180 1.345429 0.000000 1.534748 2.514757 2.514752 3.368131 3.368123 3.177195 2.528870 1.500452 0.000000 2.430545 1.207698 3.536423 2.396906 3.581006 3.519682 3.909284 3.830917 3.209796 0.000000 2.430544 3.536412 1.207698 3.581004 2.396907 3.519713 3.909337 3.830958 3.209819 4.623320 0.000000 3.950873 3.421841 3.421836 2.159808 2.159799 1.094489 2.149593 3.437550 4.237157 4.331323 4.331334 0.000000 1.521834 2.517765 2.517771 3.690824 3.690824 4.352326 4.498265 3.899907 2.509421 2.918351 2.918339 5.403947 0.000000 3.924543 4.443850 4.443841 4.808768 4.808756 3.911004 2.472812 1.498622 2.515113 5.039287 5.039324 4.604844 5.019418 0.000000 3.843357 2.569935 3.784800 1.498346 2.681689 2.629683 3.892195 4.714161 4.793007 2.938913 4.855307 2.703849 4.837943 6.093332 0.000000 3.843360 3.784798 2.569941 2.681682 1.498345 2.629669 3.892182 4.714144 4.792999 4.855324 2.938915 2.703809 4.837960 6.093306 3.230767 0.000000 4.092474 4.013854 4.013863 3.516033 3.516033 2.163106 1.094971 2.078783 3.486116 4.825219 4.825278 2.324836 5.584796 2.616388 4.497553 4.497536 0.000000 2.149716 2.786136 3.458788 3.923261 4.252453 3.943834 3.236822 2.129430 1.104992 3.059468 4.181865 4.977307 2.697795 2.735622 5.202404 5.722273 4.099860 0.000000 2.149718 3.458793 2.786131 4.252462 3.923253 3.943837 3.236830 2.129432 1.104991 4.181851 3.059498 4.977304 2.697802 2.735616 5.722280 5.202397 4.099867 1.757935 0.000000 2.160517 3.470599 2.786601 4.505441 4.190080 4.921843 4.912827 4.172043 2.751057 3.981012 2.750924 5.979234 1.099276 5.122432 5.753010 5.225962 5.964104 3.044815 2.474329 0.000000 2.160515 2.786586 3.470602 4.190069 4.505433 4.921832 4.912817 4.172041 2.751061 2.750916 3.981005 5.979227 1.099276 5.122436 5.225931 5.753018 5.964093 2.474326 3.044832 1.791109 0.000000 2.178802 2.762094 2.762099 3.752964 3.752966 4.675245 5.129880 4.753466 3.479300 3.082069 3.082033 5.638607 1.100394 5.989029 4.664581 4.664603 6.223752 3.716622 3.716626 1.781455 1.781454 0.000000 4.752792 5.086389 5.086385 5.186863 5.186854 4.077769 2.599661 2.164418 3.472930 5.702303 5.702351 4.532869 5.976119 1.099253 6.349722 6.349695 2.263903 3.747219 3.747217 6.122133 6.122133 6.889604 0.000000 4.233445 4.627764 5.063424 5.230877 5.483351 4.569486 3.206476 2.154485 2.782595 4.969469 5.732800 5.301854 5.148861 1.103608 6.434875 6.864094 3.394680 2.542154 3.093320 5.319270 5.012980 6.160684 1.785636 0.000000 4.233441 5.063428 4.627741 5.483351 5.230848 4.569472 3.206469 2.154483 2.782597 5.732771 4.969495 5.301833 5.148865 1.103608 6.864105 6.434830 3.394674 3.093338 2.542150 5.012980 5.319288 6.160684 1.785635 1.766929 0.000000 4.089734 2.858999 4.045972 2.154431 3.145297 3.511892 4.789451 5.465242 5.276710 3.041595 5.010854 3.687499 4.774088 6.893095 1.100984 3.506206 5.497021 5.637036 6.148637 5.722665 5.158046 4.362674 7.258785 7.189759 7.599527 0.000000 4.304635 2.856104 4.550254 2.143440 3.554391 3.114148 4.103983 4.874486 5.046656 2.858427 5.696260 3.148798 5.292984 6.120659 1.100332 4.263248 4.596738 5.260528 6.074865 6.275467 5.475067 5.222939 6.322538 6.310535 7.007188 1.778456 0.000000 4.603323 3.500999 4.234527 2.155083 2.877490 2.780100 4.153946 5.192367 5.481524 4.007542 5.199880 2.431602 5.694059 6.533608 1.099062 2.979866 4.568078 6.014839 6.352372 6.522959 6.188354 5.508487 6.642009 6.998260 7.291851 1.784146 1.780646 0.000000 4.089865 4.045886 2.859250 3.145086 2.154446 3.511803 4.789469 5.465340 5.276864 5.010740 3.041997 3.687298 4.774279 6.893212 3.505785 1.100985 5.497011 6.148746 5.637292 5.158358 5.722791 4.362835 7.258868 7.599624 7.189937 3.429475 4.601030 3.365196 0.000000 4.304441 4.550173 2.855852 3.554440 2.143416 3.114350 4.104163 4.874528 5.046540 5.696196 2.858039 3.149128 5.292686 6.120717 4.263372 1.100332 4.597021 6.074754 5.260349 5.474733 6.275202 5.222596 6.322688 7.007235 6.310511 4.601453 5.251100 3.954901 1.778456 0.000000 4.603389 4.234695 3.501004 2.877642 2.155083 2.779922 4.153679 5.192148 5.481439 5.200128 4.007500 2.431303 5.694225 6.533320 2.980206 1.099062 4.567717 6.352338 6.014714 6.188471 6.523131 5.508757 6.641654 7.291639 6.997925 3.366159 3.954944 2.374877 1.784159 1.780643 0.000000 C13H16O2 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 0 0 0 0 0 0 0 0 0 188.13789999999995 AuxInfo=1/0/N:14,13,15,16,7,9,8,6,2,3,1,4,5,10,11/E:(3,4)(9,10)(12,13)(14,15)/CRV:5.3,7.3,9.3,10.3,14.1,15.1/rA:31CC3C3CCCC3C3CO1O1HCCCCHHHHHHHHHHHHHHH/rB:s1;s1;s2;s3s4;s4s5;s6;s7;s1s8;s2;s3;s6;s1;s8;s4;s5;s7;s9;s9;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.7806579 0.5945177 0.5750628 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= 304 304 304 304 304 MxSgAt= 31 MxSgA2= 31. 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= 304 304 304 304 304 MxSgAt= 31 MxSgA2= 31. 1 -2.77734028e-01 -1.00136150e+00 -7.70355154e-04 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 6 6 6 6 6 6 6 6 6 8 8 1 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.007616047 -0.003066463 -0.003751406 -0.020842971 0.005783509 0.003996522 -0.017030285 0.011201627 -0.008291277 0.044313077 -0.028123712 0.006632336 0.046906130 -0.024530719 -0.001691135 -0.048719000 0.019414171 -0.006579780 0.016212099 0.017150944 0.012680137 -0.005258250 0.011709444 0.003565036 -0.000405257 0.005265255 0.002266156 0.003153731 -0.000976671 -0.004235698 0.000904042 -0.004281893 0.003273806 -0.002441865 -0.005697099 -0.003301721 -0.005002954 -0.001941812 -0.002374853 0.002787019 0.000922164 0.001268210 -0.002787672 -0.004814826 0.003648075 0.000441067 -0.000180634 -0.006569274 -0.005926038 -0.001684507 -0.002597419 0.004459688 0.001146498 -0.005491306 0.000890567 -0.003899556 0.005894336 0.005406988 -0.002850703 0.006747636 0.008472441 0.001497270 -0.003046388 -0.002610364 0.007479898 0.002503582 -0.003423748 -0.006812615 -0.004085501 0.003076537 0.001631148 -0.006196376 -0.000719805 -0.003770615 0.005978317 0.002485666 0.004891808 0.006186972 0.000875198 0.000229759 -0.008253835 -0.009367297 0.001202615 -0.001591033 0.004007950 0.007062554 0.001085752 -0.003263329 -0.005619299 0.005127257 -0.008977318 0.001662461 -0.002797124 0.048719000 0.011182283 (Enter /cm/shared/apps/spack/cpu/opt/spack/linux-centos8-zen/gcc-8.3.1/gaussian-16.C.01-po5bqktfeugvmjyga3v7eigbecnokxng/g16/l716.exe) Closed 1 1 1 -654.277076575785 -654.277076903062 -0.000000327277 -654.277076907818 -0.000000004757 -654.277076907965 -0.000000000147 -654.277076908026 -0.000000000060 -654.277076908037 -0.000000000012 -654.277076908 6 6.475486919610e+02 -3.634016687406e+03 1.275053295960e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4294967296 LenX= 4294772268 LenY= 4294678802 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. (Enter /cm/shared/apps/spack/cpu/opt/spack/linux-centos8-zen/gcc-8.3.1/gaussian-16.C.01-po5bqktfeugvmjyga3v7eigbecnokxng/g16/l716.exe) PT5027.800S Tue Nov 1 21:07:08 2022 Mulliken charges: 1 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 C C C C C C C C C O O H C C C C H H H H H H H H H H H H H H H -0.513919 0.285956 0.285988 -0.288751 -0.288824 0.019839 -0.012513 -0.278103 0.187589 -0.223523 -0.223580 0.073055 0.034193 -0.029578 0.047656 0.047594 0.029011 0.071292 0.071274 0.060581 0.060580 0.055161 0.052209 0.062720 0.062709 0.056318 0.066071 0.053310 0.056309 0.066054 0.053324 -0.00000 -19.20372 -19.20369 -10.31877 -10.31877 -10.26380 -10.26026 -10.26011 -10.25065 -10.24427 -10.24383 -10.23253 -10.22958 -10.22955 -10.22671 -10.22485 -1.06751 -1.06174 -0.93505 -0.84851 -0.81222 -0.75652 -0.73897 -0.71251 -0.70093 -0.68050 -0.63446 -0.61263 -0.55677 -0.54732 -0.51813 -0.50341 -0.47980 -0.47278 -0.45130 -0.44824 -0.43880 -0.43816 -0.43137 -0.42053 -0.41523 -0.40775 -0.40068 -0.39841 -0.39280 -0.38222 -0.37872 -0.37634 -0.37371 -0.36470 -0.33923 -0.33869 -0.29667 -0.27213 -0.25156 -0.24018 -0.02305 -0.01496 0.02754 0.07133 0.08316 0.09023 0.11135 0.11771 0.12641 0.13311 0.14021 0.14335 0.14361 0.15913 0.15994 0.16847 0.18189 0.18764 0.19050 0.20805 0.21596 0.21757 0.22149 0.23463 0.23651 0.25366 0.26240 0.27900 0.29865 0.30297 0.30564 0.33448 0.35592 0.36898 0.39141 0.41061 0.42453 0.42608 0.44832 0.44864 0.46337 0.46458 0.47360 0.49323 0.50621 0.51782 0.53464 0.54609 0.55460 0.57581 0.57718 0.58812 0.60659 0.61141 0.63416 0.64144 0.65032 0.65397 0.65512 0.65713 0.66333 0.67076 0.67395 0.67991 0.68070 0.68720 0.69174 0.69751 0.69841 0.70617 0.71103 0.71250 0.71713 0.71920 0.72547 0.72693 0.73113 0.74116 0.74600 0.75570 0.76379 0.77434 0.78002 0.78545 0.81346 0.82609 0.85032 0.85400 0.86369 0.88262 0.89808 0.91880 0.93856 0.97534 0.97692 0.97879 1.02400 1.05685 1.07471 1.10547 1.11927 1.13285 1.15631 1.16613 1.18168 1.18417 1.20913 1.24512 1.26060 1.29469 1.35315 1.36202 1.40743 1.43135 1.44102 1.46554 1.47876 1.48902 1.50384 1.53297 1.54420 1.54854 1.55564 1.56028 1.56219 1.57696 1.59211 1.61567 1.62028 1.63360 1.66281 1.68669 1.69925 1.70273 1.70826 1.74740 1.75182 1.76939 1.78542 1.78623 1.80118 1.81229 1.81253 1.81631 1.81798 1.82424 1.84666 1.84835 1.85484 1.86674 1.86979 1.87980 1.88942 1.90174 1.91590 1.92374 1.93070 1.93592 1.94561 1.97291 1.97663 1.98411 2.00383 2.01493 2.03019 2.04928 2.06976 2.07164 2.07786 2.09850 2.12444 2.13298 2.14407 2.14646 2.19108 2.20889 2.22883 2.25014 2.26960 2.29502 2.32423 2.34785 2.34807 2.35996 2.38018 2.38924 2.40787 2.43506 2.44027 2.45548 2.47280 2.48877 2.49288 2.54813 2.56172 2.56174 2.58202 2.58789 2.63205 2.64145 2.66027 2.66109 2.69621 2.73339 2.73343 2.74204 2.75782 2.76833 2.79154 2.79155 2.83384 2.87600 2.88294 2.88662 2.89420 2.91585 2.94647 2.94709 2.95964 2.97925 2.98014 2.99742 3.01737 3.01835 3.03931 3.05879 3.06333 3.14786 3.18554 3.23799 3.32886 3.40346 3.47625 3.65237 3.68733 1-A. Mulliken charges: 1 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 C C C C C C C C C O O H C C C C H H H H H H H H H H H H H H H -0.525885 0.280377 0.280385 -0.277299 -0.277317 -0.038309 0.019263 -0.260605 0.183129 -0.223670 -0.223670 0.067534 0.057646 -0.006614 0.066027 0.066014 0.025563 0.064877 0.064877 0.054956 0.054956 0.048088 0.049551 0.060457 0.060457 0.055978 0.060947 0.047677 0.055981 0.060948 0.047683 -0.00000 -3.33012233e-02 -1.10574455e+00 -2.42422077e-05 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.0846 -2.8105 -0.0001 2.8118 -77.3395 -85.4140 -105.1428 3.3968 -0.0003 0.0003 11.9592 3.8848 -15.8440 3.3968 -0.0003 0.0003 1.6493 -3.4279 -0.0010 -2.1698 -2.0216 0.0001 1.0466 -17.7441 0.0009 -0.0007 -1577.7342 -993.6705 -940.6998 3.7946 -0.0000 1.9094 0.0009 -0.0013 -0.0012 -424.3123 -402.7255 -341.7965 0.0017 -0.0006 15.2902 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -654.2770769 6.337E-9 2.754E-6 6.1973567,2.4625087,-8.6598654,-5.154715,3.3096224,4.7117363 C01 [X(C13H16O2)] 0.8543079 0.5042641 0.4895464 -0.000001679 0.000005377 0.000001239 0.000009341 0.000004851 0.000002363 0.000006028 -0.000008180 0.000004686 -0.000007604 -0.000003738 -0.000005774 -0.000005006 -0.000003846 -0.000002430 0.000004133 0.000010095 0.000005251 -0.000002249 -0.000001467 -0.000001560 0.000001415 -0.000001517 -0.000000054 -0.000004862 -0.000003438 -0.000002000 -0.000003109 -0.000001261 0.000001348 -0.000000729 0.000004507 -0.000002725 -0.000000321 -0.000001380 0.000000059 0.000000594 -0.000002771 -0.000001496 -0.000002227 -0.000000386 -0.000000848 0.000001971 0.000000283 -0.000000062 0.000000940 0.000001273 0.000000210 -0.000000216 -0.000000325 -0.000000180 0.000000595 0.000000034 0.000000348 0.000000769 -0.000000133 -0.000000055 0.000000289 -0.000000478 -0.000000201 0.000000316 -0.000000412 -0.000000065 0.000000786 -0.000000244 0.000000058 -0.000001087 0.000000457 -0.000000070 -0.000000149 -0.000000397 0.000000246 0.000000037 -0.000000054 -0.000000377 0.000000697 0.000000711 0.000000180 -0.000000323 0.000000794 0.000000122 0.000000226 -0.000000062 0.000001844 0.000000228 0.000000863 0.000000556 0.000000407 0.000000647 0.000000528 0.000000789 0.000000196 -0.000001144 188.13789999999995 AuxInfo=1/0/N:14,13,15,16,7,9,8,6,2,3,1,4,5,10,11/E:(3,4)(9,10)(12,13)(14,15)/CRV:5.3,7.3,9.3,10.3,14.1,15.1/rA:31CC3C3CCCC3C3CO1O1HCCCCHHHHHHHHHHHHHHH/rB:s1;s1;s2;s3s4;s4s5;s6;s7;s1s8;s2;s3;s6;s1;s8;s4;s5;s7;s9;s9;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 16 GINC-EXP-14-28 KEVINKWY Title Card Required ES64L-G16RevC.01 87 C1[X(C13H16O2)] RPBE1PBE def2SVP Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPBE1PBE/def2SVP Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 188.13789999999995 AuxInfo=1/0/N:14,13,15,16,7,9,8,6,2,3,1,4,5,10,11/E:(3,4)(9,10)(12,13)(14,15)/CRV:5.3,7.3,9.3,10.3,14.1,15.1/rA:31CC3C3CCCC3C3CO1O1HCCCCHHHHHHHHHHHHHHH/rB:s1;s1;s2;s3s4;s4s5;s6;s7;s1s8;s2;s3;s6;s1;s8;s4;s5;s7;s9;s9;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Title Card Required Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 12 12 12 12 12 12 12 12 12 16 16 1 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 15.9949146 15.9949146 1.0078250 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 5.6000000 5.6000000 1.0000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /cm/shared/apps/spack/cpu/opt/spack/linux-centos8-zen/gcc-8.3.1/gaussian-16.C.01-po5bqktfeugvmjyga3v7eigbecnokxng/g16/l101.exe) Structure from the checkpoint file: "2.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 1 1 1 1 2 2 3 3 4 4 4 5 5 6 6 7 7 8 8 9 9 13 13 13 14 14 14 15 15 15 16 16 16 2 3 9 13 4 10 5 11 5 6 15 6 16 7 12 8 17 9 14 18 19 20 21 22 23 24 25 26 27 28 29 30 31 1.5278 1.5278 1.5347 1.5218 1.492 1.2077 1.492 1.2077 1.531 1.5172 1.4983 1.5172 1.4983 1.4846 1.0945 1.3454 1.095 1.5005 1.4986 1.105 1.105 1.0993 1.0993 1.1004 1.0993 1.1036 1.1036 1.101 1.1003 1.0991 1.101 1.1003 1.0991 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 2 2 2 3 3 9 1 1 4 1 1 5 2 2 2 5 6 3 3 3 4 6 4 4 5 5 7 6 6 8 7 7 9 1 1 1 8 8 18 1 1 1 20 20 21 8 8 8 23 23 24 4 4 4 26 26 27 5 5 5 29 29 30 1 1 1 1 1 1 2 2 2 3 3 3 4 4 4 4 4 5 5 5 5 5 6 6 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 3 9 13 9 13 13 4 10 10 5 11 11 5 6 15 15 15 4 6 16 16 16 7 12 7 12 12 8 17 17 9 14 14 8 18 19 18 19 19 20 21 22 21 22 22 23 24 25 24 25 25 26 27 28 27 28 28 29 30 31 30 31 31 102.8886 110.3938 111.2951 110.3935 111.2955 110.3671 110.094 124.9619 124.8726 110.0937 124.9619 124.8727 106.7206 112.2893 118.4994 124.5559 121.3949 106.721 112.2898 118.5 124.5553 121.3938 126.8513 110.5373 126.8512 110.5365 112.0265 130.4457 113.1083 116.446 125.3095 120.6991 113.9914 117.5416 107.9415 107.9417 108.6812 108.6813 105.3959 109.9836 109.9835 111.3682 109.1107 108.1672 108.1671 111.9297 110.8624 110.8622 108.3087 108.3087 106.3602 111.0373 110.1999 111.2071 107.7836 108.3794 108.1152 111.0384 110.1981 111.2071 107.7836 108.3804 108.115 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 3 3 9 9 13 13 2 2 9 9 13 13 2 2 2 3 3 3 13 13 13 2 2 2 3 3 3 9 9 9 1 1 1 10 10 10 1 1 1 11 11 11 2 2 15 15 2 2 15 15 2 2 2 5 5 5 6 6 6 3 3 16 16 3 3 3 4 4 4 6 6 6 4 4 5 5 12 12 6 6 17 17 7 7 7 14 14 14 7 7 7 9 9 9 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 2 2 2 2 2 2 3 3 3 3 3 3 9 9 9 9 9 9 9 9 9 13 13 13 13 13 13 13 13 13 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 6 6 6 6 15 15 15 15 15 15 15 15 15 6 6 6 6 16 16 16 16 16 16 16 16 16 7 7 7 7 7 7 8 8 8 8 9 9 9 9 9 9 14 14 14 14 14 14 4 10 4 10 4 10 5 11 5 11 5 11 8 18 19 8 18 19 8 18 19 20 21 22 20 21 22 20 21 22 5 6 15 5 6 15 4 6 16 4 6 16 3 16 3 16 7 12 7 12 26 27 28 26 27 28 26 27 28 7 12 7 12 29 30 31 29 30 31 29 30 31 8 17 8 17 8 17 9 14 9 14 1 18 19 1 18 19 23 24 25 23 24 25 18.0997 -158.9456 -99.7042 83.2505 137.3784 -39.6669 -18.0999 158.9416 99.7042 -83.2542 -137.3783 39.6633 56.5423 -66.7258 179.8108 -56.5429 -179.811 66.7256 179.9995 56.7314 -56.732 -176.9707 62.8354 -57.0676 -62.8361 176.9701 57.0671 60.0966 -60.0973 179.9997 -11.6644 51.8324 -158.4909 165.3841 -131.1191 18.5576 11.665 -51.8319 158.4919 -165.3798 131.1233 -18.5529 -0.0004 -144.2772 144.2756 -0.0013 19.0514 160.4284 -129.6299 11.7471 58.9498 -60.4032 179.7202 -81.5336 159.1134 39.2368 -154.2306 86.4164 -33.4602 -19.0514 -160.4268 129.63 -11.7454 -58.9816 60.3709 -179.754 81.5028 -159.1448 -39.2697 154.1988 -86.4487 33.4263 -39.092 140.9087 39.0905 -140.9087 179.9983 -0.0009 0.0009 -179.9991 -179.9998 0.0002 -0.0003 122.892 -122.893 179.9996 -57.108 57.1069 -0.0003 -121.0535 121.0528 179.9998 58.9465 -58.9472 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. local minimum 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. 0.00075 0.00143 0.00198 0.00229 0.00325 0.00519 0.00624 0.00930 0.01448 0.01664 0.01789 0.01838 0.02207 0.02564 0.03249 0.03360 0.03665 0.03901 0.04135 0.04188 0.04237 0.04239 0.04243 0.04273 0.04401 0.05315 0.05388 0.05573 0.05888 0.06881 0.07306 0.07911 0.08249 0.08470 0.09533 0.11805 0.11816 0.11899 0.12053 0.12384 0.12522 0.13837 0.14062 0.14163 0.14383 0.14435 0.14452 0.14747 0.14882 0.16764 0.16954 0.18039 0.18670 0.19194 0.21070 0.21290 0.21650 0.24117 0.26773 0.27369 0.28428 0.28729 0.30906 0.31563 0.32993 0.33131 0.33616 0.33622 0.33762 0.33923 0.34225 0.34512 0.34581 0.34657 0.34775 0.34816 0.34966 0.34973 0.34989 0.35040 0.35081 0.35131 0.35643 0.35851 0.57756 0.89330 0.91060 Angle between quadratic step and forces= 73.39 degrees. 1 2 0.00011883 0.00000001 0.00000001 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 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 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 2.88722 2.88721 2.90025 2.87585 2.81951 2.28222 2.81951 2.28222 2.89322 2.86702 2.83146 2.86703 2.83146 2.80550 2.06828 2.54249 2.06920 2.83544 2.83199 2.08813 2.08813 2.07733 2.07733 2.07944 2.07729 2.08552 2.08552 2.08056 2.07933 2.07693 2.08056 2.07933 2.07693 1.79575 1.92674 1.94247 1.92673 1.94247 1.92627 1.92150 2.18100 2.17944 1.92150 2.18100 2.17944 1.86263 1.95982 2.06821 2.17391 2.11874 1.86263 1.95983 2.06822 2.17390 2.11872 2.21397 1.92924 2.21397 1.92923 1.95523 2.27671 1.97411 2.03237 2.18706 2.10660 1.98953 2.05149 1.88394 1.88394 1.89684 1.89685 1.83951 1.91958 1.91957 1.94374 1.90434 1.88787 1.88787 1.95354 1.93491 1.93491 1.89034 1.89034 1.85634 1.93797 1.92335 1.94093 1.88118 1.89158 1.88697 1.93799 1.92332 1.94093 1.88118 1.89159 1.88696 0.31590 -2.77412 -1.74017 1.45300 2.39771 -0.69232 -0.31590 2.77405 1.74017 -1.45306 -2.39770 0.69225 0.98685 -1.16458 3.13829 -0.98686 -3.13829 1.16458 3.14158 0.99015 -0.99016 -3.08872 1.09668 -0.99602 -1.09670 3.08871 0.99601 1.04888 -1.04890 3.14159 -0.20358 0.90465 -2.76619 2.88650 -2.28846 0.32389 0.20359 -0.90464 2.76621 -2.88642 2.28853 -0.32381 -0.00001 -2.51811 2.51808 -0.00002 0.33251 2.80000 -2.26247 0.20503 1.02887 -1.05423 3.13671 -1.42303 2.77705 0.68481 -2.69183 1.50825 -0.58399 -0.33251 -2.79998 2.26247 -0.20500 -1.02942 1.05367 -3.13730 1.42249 -2.77760 -0.68539 2.69128 -1.50882 0.58340 -0.68228 2.45932 0.68226 -2.45932 3.14156 -0.00002 0.00002 -3.14158 -3.14159 0.00000 -0.00001 2.14487 -2.14489 3.14159 -0.99672 0.99670 -0.00000 -2.11278 2.11277 3.14159 1.02881 -1.02882 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00003 0.00001 -0.00002 0.00000 -0.00002 0.00000 -0.00004 0.00003 0.00000 0.00003 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00001 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00002 -0.00001 -0.00001 -0.00001 -0.00002 0.00003 -0.00000 -0.00001 0.00002 0.00000 -0.00001 0.00001 0.00002 -0.00005 0.00001 0.00002 -0.00002 0.00001 -0.00006 0.00000 0.00003 0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00003 0.00003 -0.00002 -0.00001 0.00001 -0.00000 -0.00000 -0.00005 0.00002 0.00002 0.00000 -0.00000 0.00002 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00001 -0.00003 0.00002 0.00000 0.00001 -0.00000 -0.00001 0.00000 0.00002 0.00000 -0.00001 0.00000 -0.00013 -0.00016 -0.00012 -0.00015 -0.00014 -0.00018 0.00013 0.00023 0.00012 0.00022 0.00014 0.00024 0.00001 0.00003 -0.00001 0.00000 0.00002 -0.00002 0.00001 0.00003 -0.00002 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00008 0.00009 -0.00001 0.00011 0.00012 0.00002 -0.00009 -0.00010 -0.00001 -0.00019 -0.00020 -0.00011 0.00001 -0.00007 0.00010 0.00003 -0.00008 -0.00006 0.00002 0.00004 0.00038 0.00039 0.00040 0.00028 0.00029 0.00030 0.00026 0.00027 0.00028 0.00008 0.00003 -0.00002 -0.00006 0.00019 0.00018 0.00020 0.00028 0.00027 0.00029 0.00031 0.00030 0.00032 0.00004 0.00002 -0.00001 -0.00002 0.00003 0.00002 -0.00002 -0.00002 -0.00000 -0.00000 0.00001 -0.00000 0.00002 0.00001 -0.00000 0.00002 0.00000 0.00001 0.00000 0.00000 0.00001 -0.00000 0.00000 0.00000 -0.00003 0.00001 -0.00002 0.00000 -0.00002 0.00000 -0.00004 0.00003 0.00000 0.00003 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00001 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00002 -0.00001 -0.00001 -0.00001 -0.00002 0.00003 -0.00000 -0.00001 0.00002 0.00000 -0.00001 0.00001 0.00002 -0.00005 0.00001 0.00002 -0.00002 0.00001 -0.00006 0.00000 0.00003 0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00003 0.00003 -0.00002 -0.00001 0.00001 -0.00000 -0.00000 -0.00005 0.00002 0.00002 0.00000 -0.00000 0.00002 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00001 -0.00003 0.00002 0.00000 0.00001 -0.00000 -0.00001 0.00000 0.00002 0.00000 -0.00001 0.00000 -0.00013 -0.00016 -0.00012 -0.00015 -0.00014 -0.00018 0.00013 0.00023 0.00012 0.00022 0.00014 0.00024 0.00001 0.00003 -0.00001 0.00000 0.00002 -0.00002 0.00001 0.00003 -0.00002 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00008 0.00009 -0.00001 0.00011 0.00012 0.00002 -0.00009 -0.00010 -0.00001 -0.00019 -0.00020 -0.00011 0.00001 -0.00007 0.00010 0.00003 -0.00008 -0.00006 0.00002 0.00004 0.00038 0.00039 0.00040 0.00028 0.00029 0.00030 0.00026 0.00027 0.00028 0.00008 0.00003 -0.00002 -0.00006 0.00019 0.00018 0.00020 0.00028 0.00027 0.00029 0.00031 0.00030 0.00032 0.00004 0.00002 -0.00001 -0.00002 0.00003 0.00002 -0.00002 -0.00002 -0.00000 -0.00000 0.00001 -0.00000 0.00002 0.00001 -0.00000 0.00002 0.00000 0.00001 0.00000 0.00000 0.00001 -0.00000 2.88722 2.88722 2.90023 2.87586 2.81949 2.28222 2.81949 2.28222 2.89319 2.86705 2.83146 2.86705 2.83146 2.80550 2.06828 2.54250 2.06919 2.83545 2.83199 2.08813 2.08813 2.07733 2.07733 2.07944 2.07729 2.08552 2.08552 2.08056 2.07933 2.07692 2.08056 2.07933 2.07692 1.79577 1.92672 1.94245 1.92672 1.94245 1.92630 1.92150 2.18099 2.17945 1.92150 2.18099 2.17945 1.86265 1.95977 2.06822 2.17393 2.11872 1.86265 1.95977 2.06822 2.17393 2.11873 2.21396 1.92923 2.21396 1.92923 1.95526 2.27673 1.97409 2.03236 2.18707 2.10659 1.98952 2.05144 1.88396 1.88396 1.89685 1.89684 1.83953 1.91957 1.91957 1.94374 1.90434 1.88788 1.88788 1.95355 1.93491 1.93491 1.89034 1.89034 1.85635 1.93797 1.92332 1.94095 1.88118 1.89158 1.88696 1.93797 1.92332 1.94095 1.88118 1.89158 1.88696 0.31577 -2.77428 -1.74029 1.45284 2.39756 -0.69250 -0.31577 2.77429 1.74029 -1.45284 -2.39756 0.69250 0.98686 -1.16456 3.13828 -0.98686 -3.13828 1.16456 -3.14159 0.99018 -0.99018 -3.08872 1.09669 -0.99601 -1.09669 3.08872 0.99602 1.04889 -1.04889 -3.14159 -0.20351 0.90473 -2.76620 2.88661 -2.28834 0.32391 0.20350 -0.90474 2.76620 -2.88661 2.28833 -0.32392 0.00000 -2.51818 2.51818 0.00000 0.33243 2.79994 -2.26245 0.20506 1.02925 -1.05384 3.13711 -1.42275 2.77734 0.68511 -2.69157 1.50852 -0.58371 -0.33243 -2.79994 2.26245 -0.20506 -1.02923 1.05385 -3.13710 1.42277 -2.77733 -0.68510 2.69159 -1.50851 0.58372 -0.68225 2.45935 0.68225 -2.45935 -3.14159 0.00000 -0.00000 3.14159 3.14159 -0.00000 0.00000 2.14487 -2.14487 -3.14159 -0.99672 0.99673 -0.00000 -2.11277 2.11277 3.14159 1.02882 -1.02882 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000004 0.000001 0.000597 0.000119 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -2.789549e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 1 1 1 1 2 2 3 3 4 4 4 5 5 6 6 7 7 8 8 9 9 13 13 13 14 14 14 15 15 15 16 16 16 2 3 9 13 4 10 5 11 5 6 15 6 16 7 12 8 17 9 14 18 19 20 21 22 23 24 25 26 27 28 29 30 31 1.5278 1.5278 1.5347 1.5218 1.492 1.2077 1.492 1.2077 1.531 1.5172 1.4983 1.5172 1.4983 1.4846 1.0945 1.3454 1.095 1.5005 1.4986 1.105 1.105 1.0993 1.0993 1.1004 1.0993 1.1036 1.1036 1.101 1.1003 1.0991 1.101 1.1003 1.0991 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 2 2 2 3 3 9 1 1 4 1 1 5 2 2 2 5 6 3 3 3 4 6 4 4 5 5 7 6 6 8 7 7 9 1 1 1 8 8 18 1 1 1 20 20 21 8 8 8 23 23 24 4 4 4 26 26 27 5 5 5 29 29 30 1 1 1 1 1 1 2 2 2 3 3 3 4 4 4 4 4 5 5 5 5 5 6 6 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 3 9 13 9 13 13 4 10 10 5 11 11 5 6 15 15 15 4 6 16 16 16 7 12 7 12 12 8 17 17 9 14 14 8 18 19 18 19 19 20 21 22 21 22 22 23 24 25 24 25 25 26 27 28 27 28 28 29 30 31 30 31 31 102.8886 110.3938 111.2951 110.3935 111.2955 110.3671 110.094 124.9619 124.8726 110.0937 124.9619 124.8727 106.7206 112.2893 118.4994 124.5559 121.3949 106.721 112.2898 118.5 124.5553 121.3938 126.8513 110.5373 126.8512 110.5365 112.0265 130.4457 113.1083 116.446 125.3095 120.6991 113.9914 117.5416 107.9415 107.9417 108.6812 108.6813 105.3959 109.9836 109.9835 111.3682 109.1107 108.1672 108.1671 111.9297 110.8624 110.8622 108.3087 108.3087 106.3602 111.0373 110.1999 111.2071 107.7836 108.3794 108.1152 111.0384 110.1981 111.2071 107.7836 108.3804 108.115 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 3 3 9 9 13 13 2 2 9 9 13 13 2 2 2 3 3 3 13 13 13 2 2 2 3 3 3 9 9 9 1 1 1 10 10 10 1 1 1 11 11 11 2 2 15 15 2 2 15 15 2 2 2 5 5 5 6 6 6 3 3 16 16 3 3 3 4 4 4 6 6 6 4 4 5 5 12 12 6 6 17 17 7 7 7 14 14 14 7 7 7 9 9 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 2 2 2 2 2 2 3 3 3 3 3 3 9 9 9 9 9 9 9 9 9 13 13 13 13 13 13 13 13 13 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 6 6 6 6 15 15 15 15 15 15 15 15 15 6 6 6 6 16 16 16 16 16 16 16 16 16 7 7 7 7 7 7 8 8 8 8 9 9 9 9 9 9 14 14 14 14 14 4 10 4 10 4 10 5 11 5 11 5 11 8 18 19 8 18 19 8 18 19 20 21 22 20 21 22 20 21 22 5 6 15 5 6 15 4 6 16 4 6 16 3 16 3 16 7 12 7 12 26 27 28 26 27 28 26 27 28 7 12 7 12 29 30 31 29 30 31 29 30 31 8 17 8 17 8 17 9 14 9 14 1 18 19 1 18 19 23 24 25 23 24 18.0997 -158.9456 -99.7042 83.2505 137.3784 -39.6669 -18.0999 158.9416 99.7042 -83.2542 -137.3783 39.6633 56.5423 -66.7258 179.8108 -56.5429 -179.811 66.7256 -180.0005 56.7314 -56.732 -176.9707 62.8354 -57.0676 -62.8361 176.9701 57.0671 60.0966 -60.0973 -180.0003 -11.6644 51.8324 -158.4909 165.3841 -131.1191 18.5576 11.665 -51.8319 158.4919 -165.3798 131.1233 -18.5529 -0.0004 -144.2772 144.2756 -0.0013 19.0514 160.4284 -129.6299 11.7471 58.9498 -60.4032 179.7202 -81.5336 159.1134 39.2368 -154.2306 86.4164 -33.4602 -19.0514 -160.4268 129.63 -11.7454 -58.9816 60.3709 -179.754 81.5028 -159.1448 -39.2697 154.1988 -86.4487 33.4263 -39.092 140.9087 39.0905 -140.9087 -180.0017 -0.0009 0.0009 180.0009 180.0002 0.0002 -0.0003 122.892 -122.893 -180.0004 -57.108 57.1069 -0.0003 -121.0535 121.0528 179.9998 58.9465 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 305 A 290 A 290 487 305 55 55 1057.1795718541 31 31 31 1.00e+00 60 F IExCor= 1009 DFT=T Ex+Corr=PBE1PBE ExCW=0 ScaHFX= 0.250000 ScaDFX= 0.750000 0.750000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=141 Grimme-D3(BJ) -0.0346539966 PCM SMD-Coulomb. Total charges None Matrix inversion TetraHydroFuran 7.425700 1.974025 0.000000 1.527849 0.000000 1.527848 2.389563 0.000000 2.475237 1.492021 2.425825 0.000000 2.475232 2.425819 1.492020 1.531028 0.000000 2.874082 2.499007 2.499015 1.517163 1.517165 0.000000 2.999300 3.009669 3.009678 2.684689 2.684688 1.484609 0.000000 2.595460 3.056618 3.056617 3.356805 3.356797 2.570180 1.345429 0.000000 1.534748 2.514757 2.514752 3.368131 3.368123 3.177195 2.528870 1.500452 0.000000 2.430545 1.207698 3.536423 2.396906 3.581006 3.519682 3.909284 3.830917 3.209796 0.000000 2.430544 3.536412 1.207698 3.581004 2.396907 3.519713 3.909337 3.830958 3.209819 4.623320 0.000000 3.950873 3.421841 3.421836 2.159808 2.159799 1.094489 2.149593 3.437550 4.237157 4.331323 4.331334 0.000000 1.521834 2.517765 2.517771 3.690824 3.690824 4.352326 4.498265 3.899907 2.509421 2.918351 2.918339 5.403947 0.000000 3.924543 4.443850 4.443841 4.808768 4.808756 3.911004 2.472812 1.498622 2.515113 5.039287 5.039324 4.604844 5.019418 0.000000 3.843357 2.569935 3.784800 1.498346 2.681689 2.629683 3.892195 4.714161 4.793007 2.938913 4.855307 2.703849 4.837943 6.093332 0.000000 3.843360 3.784798 2.569941 2.681682 1.498345 2.629669 3.892182 4.714144 4.792999 4.855324 2.938915 2.703809 4.837960 6.093306 3.230767 0.000000 4.092474 4.013854 4.013863 3.516033 3.516033 2.163106 1.094971 2.078783 3.486116 4.825219 4.825278 2.324836 5.584796 2.616388 4.497553 4.497536 0.000000 2.149716 2.786136 3.458788 3.923261 4.252453 3.943834 3.236822 2.129430 1.104992 3.059468 4.181865 4.977307 2.697795 2.735622 5.202404 5.722273 4.099860 0.000000 2.149718 3.458793 2.786131 4.252462 3.923253 3.943837 3.236830 2.129432 1.104991 4.181851 3.059498 4.977304 2.697802 2.735616 5.722280 5.202397 4.099867 1.757935 0.000000 2.160517 3.470599 2.786601 4.505441 4.190080 4.921843 4.912827 4.172043 2.751057 3.981012 2.750924 5.979234 1.099276 5.122432 5.753010 5.225962 5.964104 3.044815 2.474329 0.000000 2.160515 2.786586 3.470602 4.190069 4.505433 4.921832 4.912817 4.172041 2.751061 2.750916 3.981005 5.979227 1.099276 5.122436 5.225931 5.753018 5.964093 2.474326 3.044832 1.791109 0.000000 2.178802 2.762094 2.762099 3.752964 3.752966 4.675245 5.129880 4.753466 3.479300 3.082069 3.082033 5.638607 1.100394 5.989029 4.664581 4.664603 6.223752 3.716622 3.716626 1.781455 1.781454 0.000000 4.752792 5.086389 5.086385 5.186863 5.186854 4.077769 2.599661 2.164418 3.472930 5.702303 5.702351 4.532869 5.976119 1.099253 6.349722 6.349695 2.263903 3.747219 3.747217 6.122133 6.122133 6.889604 0.000000 4.233445 4.627764 5.063424 5.230877 5.483351 4.569486 3.206476 2.154485 2.782595 4.969469 5.732800 5.301854 5.148861 1.103608 6.434875 6.864094 3.394680 2.542154 3.093320 5.319270 5.012980 6.160684 1.785636 0.000000 4.233441 5.063428 4.627741 5.483351 5.230848 4.569472 3.206469 2.154483 2.782597 5.732771 4.969495 5.301833 5.148865 1.103608 6.864105 6.434830 3.394674 3.093338 2.542150 5.012980 5.319288 6.160684 1.785635 1.766929 0.000000 4.089734 2.858999 4.045972 2.154431 3.145297 3.511892 4.789451 5.465242 5.276710 3.041595 5.010854 3.687499 4.774088 6.893095 1.100984 3.506206 5.497021 5.637036 6.148637 5.722665 5.158046 4.362674 7.258785 7.189759 7.599527 0.000000 4.304635 2.856104 4.550254 2.143440 3.554391 3.114148 4.103983 4.874486 5.046656 2.858427 5.696260 3.148798 5.292984 6.120659 1.100332 4.263248 4.596738 5.260528 6.074865 6.275467 5.475067 5.222939 6.322538 6.310535 7.007188 1.778456 0.000000 4.603323 3.500999 4.234527 2.155083 2.877490 2.780100 4.153946 5.192367 5.481524 4.007542 5.199880 2.431602 5.694059 6.533608 1.099062 2.979866 4.568078 6.014839 6.352372 6.522959 6.188354 5.508487 6.642009 6.998260 7.291851 1.784146 1.780646 0.000000 4.089865 4.045886 2.859250 3.145086 2.154446 3.511803 4.789469 5.465340 5.276864 5.010740 3.041997 3.687298 4.774279 6.893212 3.505785 1.100985 5.497011 6.148746 5.637292 5.158358 5.722791 4.362835 7.258868 7.599624 7.189937 3.429475 4.601030 3.365196 0.000000 4.304441 4.550173 2.855852 3.554440 2.143416 3.114350 4.104163 4.874528 5.046540 5.696196 2.858039 3.149128 5.292686 6.120717 4.263372 1.100332 4.597021 6.074754 5.260349 5.474733 6.275202 5.222596 6.322688 7.007235 6.310511 4.601453 5.251100 3.954901 1.778456 0.000000 4.603389 4.234695 3.501004 2.877642 2.155083 2.779922 4.153679 5.192148 5.481439 5.200128 4.007500 2.431303 5.694225 6.533320 2.980206 1.099062 4.567717 6.352338 6.014714 6.188471 6.523131 5.508757 6.641654 7.291639 6.997925 3.366159 3.954944 2.374877 1.784159 1.780643 0.000000 C13H16O2 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 0 0 0 0 0 0 0 0 0 188.13789999999995 AuxInfo=1/0/N:14,13,15,16,7,9,8,6,2,3,1,4,5,10,11/E:(3,4)(9,10)(12,13)(14,15)/CRV:5.3,7.3,9.3,10.3,14.1,15.1/rA:31CC3C3CCCC3C3CO1O1HCCCCHHHHHHHHHHHHHHH/rB:s1;s1;s2;s3s4;s4s5;s6;s7;s1s8;s2;s3;s6;s1;s8;s4;s5;s7;s9;s9;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.7806579 0.5945177 0.5750628 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= 304 304 304 304 304 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 1 1 -654.277076908029 -654.277076908 1 6.475486923000e+02 -3.634016681050e+03 1.275053289265e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4294967296 LenX= 4294772268 LenY= 4294678802 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. Using compressed storage, NAtomX= 31. Will process 32 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 7.4257, EpsInf= 1.9740) 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. 9323 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=908438601. 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= 42195 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. MDV= 4294967296 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 0. There are 96 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 93 vectors produced by pass 0 Test12= 1.35D-14 1.04D-09 XBig12= 1.09D+02 4.67D+00. AX will form 93 AO Fock derivatives at one time. 93 vectors produced by pass 1 Test12= 1.35D-14 1.04D-09 XBig12= 2.15D+01 7.58D-01. 93 vectors produced by pass 2 Test12= 1.35D-14 1.04D-09 XBig12= 1.87D-01 5.14D-02. 93 vectors produced by pass 3 Test12= 1.35D-14 1.04D-09 XBig12= 6.09D-04 2.71D-03. 93 vectors produced by pass 4 Test12= 1.35D-14 1.04D-09 XBig12= 1.22D-06 1.38D-04. 69 vectors produced by pass 5 Test12= 1.35D-14 1.04D-09 XBig12= 1.63D-09 3.82D-06. 27 vectors produced by pass 6 Test12= 1.35D-14 1.04D-09 XBig12= 2.02D-12 1.52D-07. 3 vectors produced by pass 7 Test12= 1.35D-14 1.04D-09 XBig12= 2.15D-15 5.05D-09. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 564 with 96 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 174.75 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 192.869 14.259 173.032 -0.000 -0.000 158.334 197.600 16.646 188.321 0.000 -0.001 195.024 (Enter /cm/shared/apps/spack/cpu/opt/spack/linux-centos8-zen/gcc-8.3.1/gaussian-16.C.01-po5bqktfeugvmjyga3v7eigbecnokxng/g16/l716.exe) PT2958.500S Tue Nov 1 21:10:23 2022 -19.20372 -19.20369 -10.31877 -10.31877 -10.26380 -10.26026 -10.26011 -10.25065 -10.24427 -10.24383 -10.23253 -10.22958 -10.22955 -10.22671 -10.22485 -1.06751 -1.06174 -0.93505 -0.84851 -0.81222 -0.75652 -0.73897 -0.71251 -0.70093 -0.68050 -0.63446 -0.61263 -0.55677 -0.54732 -0.51813 -0.50341 -0.47980 -0.47278 -0.45130 -0.44824 -0.43880 -0.43816 -0.43137 -0.42053 -0.41523 -0.40775 -0.40068 -0.39841 -0.39280 -0.38222 -0.37872 -0.37634 -0.37371 -0.36470 -0.33923 -0.33869 -0.29667 -0.27213 -0.25156 -0.24018 -0.02305 -0.01496 0.02754 0.07133 0.08316 0.09023 0.11135 0.11771 0.12641 0.13311 0.14021 0.14335 0.14361 0.15913 0.15994 0.16847 0.18189 0.18764 0.19050 0.20805 0.21596 0.21757 0.22149 0.23463 0.23651 0.25366 0.26240 0.27900 0.29865 0.30297 0.30564 0.33448 0.35592 0.36898 0.39141 0.41061 0.42453 0.42608 0.44832 0.44864 0.46337 0.46458 0.47360 0.49323 0.50621 0.51782 0.53464 0.54609 0.55460 0.57581 0.57718 0.58812 0.60659 0.61141 0.63416 0.64144 0.65032 0.65397 0.65512 0.65713 0.66333 0.67076 0.67395 0.67991 0.68070 0.68720 0.69174 0.69751 0.69841 0.70617 0.71103 0.71250 0.71713 0.71920 0.72547 0.72693 0.73113 0.74116 0.74600 0.75570 0.76379 0.77434 0.78002 0.78545 0.81346 0.82609 0.85032 0.85400 0.86369 0.88262 0.89808 0.91880 0.93856 0.97534 0.97692 0.97879 1.02400 1.05685 1.07471 1.10547 1.11927 1.13285 1.15631 1.16613 1.18168 1.18417 1.20913 1.24512 1.26060 1.29469 1.35315 1.36202 1.40743 1.43135 1.44102 1.46554 1.47876 1.48902 1.50384 1.53297 1.54420 1.54854 1.55564 1.56028 1.56219 1.57696 1.59211 1.61567 1.62028 1.63360 1.66281 1.68669 1.69925 1.70273 1.70826 1.74740 1.75182 1.76939 1.78542 1.78623 1.80118 1.81229 1.81253 1.81631 1.81798 1.82424 1.84666 1.84835 1.85484 1.86674 1.86979 1.87980 1.88942 1.90174 1.91590 1.92374 1.93070 1.93592 1.94561 1.97291 1.97663 1.98411 2.00383 2.01493 2.03019 2.04928 2.06976 2.07164 2.07786 2.09850 2.12444 2.13298 2.14407 2.14646 2.19108 2.20889 2.22883 2.25014 2.26960 2.29502 2.32423 2.34785 2.34807 2.35996 2.38018 2.38924 2.40787 2.43506 2.44027 2.45548 2.47280 2.48877 2.49288 2.54813 2.56172 2.56174 2.58202 2.58789 2.63205 2.64145 2.66027 2.66109 2.69621 2.73339 2.73343 2.74204 2.75782 2.76833 2.79154 2.79155 2.83384 2.87600 2.88294 2.88662 2.89420 2.91585 2.94647 2.94709 2.95964 2.97925 2.98014 2.99742 3.01737 3.01835 3.03931 3.05879 3.06333 3.14786 3.18554 3.23799 3.32886 3.40346 3.47625 3.65237 3.68733 1-A. Mulliken charges: 1 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 C C C C C C C C C O O H C C C C H H H H H H H H H H H H H H H -0.525885 0.280377 0.280385 -0.277299 -0.277317 -0.038310 0.019263 -0.260605 0.183129 -0.223670 -0.223670 0.067534 0.057646 -0.006614 0.066027 0.066014 0.025563 0.064877 0.064877 0.054956 0.054956 0.048088 0.049551 0.060457 0.060457 0.055978 0.060947 0.047677 0.055981 0.060948 0.047683 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 13 14 15 16 C C C C C C C C C O O C C C C -0.525885 0.280377 0.280385 -0.277299 -0.277317 0.029224 0.044827 -0.260605 0.312883 -0.223670 -0.223670 0.215646 0.163850 0.230629 0.230625 -0.00000 -3.33016370e-02 -1.10574397e+00 -2.42309320e-05 1.92869092e+02 1.42592885e+01 1.73031881e+02 -8.49700241e-05 -3.89679854e-04 1.58334149e+02 -24.9891 -17.4860 -1.5299 -0.0005 0.0002 0.0006 78.9530 97.2061 106.8943 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 78.8799 97.1878 106.5880 127.5889 158.6606 177.7552 191.5637 211.8904 225.8870 241.2697 245.2785 267.5686 286.4179 299.5910 320.1266 343.9143 415.5967 424.1202 463.6653 468.5104 524.5965 543.2871 602.8044 604.5510 729.1042 747.7863 782.4680 798.8117 837.1910 842.4656 867.4425 878.8084 903.5686 952.0814 987.5473 989.9031 1005.1920 1012.7255 1031.9799 1047.5099 1074.0740 1093.9771 1145.1254 1147.5139 1175.8532 1177.8912 1189.8691 1241.0273 1275.4197 1310.7664 1325.5844 1358.7926 1359.5004 1372.2945 1385.3189 1389.1865 1409.5990 1416.6852 1419.0893 1432.0969 1433.6093 1442.9836 1444.9143 1447.5691 1449.9804 1452.1151 1455.6945 1495.8747 1760.9330 1845.4202 1890.4715 3039.4859 3042.9970 3061.1560 3064.7692 3066.3930 3089.1532 3117.0610 3156.8658 3157.7526 3163.9145 3164.8975 3166.0483 3172.5294 3174.1060 3177.3223 3186.0060 4.6290 8.8744 2.9532 1.0293 1.2820 1.1439 2.3601 1.0995 1.8688 2.2109 2.5011 2.6146 3.1543 3.1297 5.4683 4.4505 5.1675 2.5893 4.1313 2.9722 3.4300 4.8889 3.6959 7.0364 4.2352 2.6531 3.7377 3.6029 4.1632 1.7204 2.9932 1.8990 2.3867 1.7201 1.7353 1.3812 1.5379 2.3627 2.0277 1.4746 1.7302 1.6368 1.9065 2.1848 1.7461 2.5454 3.6998 4.5346 1.5966 1.7937 1.6504 1.4630 2.3124 1.2611 1.3883 1.2931 1.1762 1.9662 2.2263 1.0414 1.0418 1.0757 1.0893 1.0789 1.2426 1.1473 1.0925 4.0722 8.0076 12.9481 12.6680 1.0483 1.0529 1.0374 1.0375 1.0363 1.1028 1.1017 1.1044 1.1043 1.1037 1.1047 1.1051 1.0970 1.0955 1.1055 1.0913 0.0170 0.0494 0.0198 0.0099 0.0190 0.0213 0.0510 0.0291 0.0562 0.0758 0.0887 0.1103 0.1525 0.1655 0.3302 0.3101 0.5259 0.2744 0.5233 0.3844 0.5562 0.8502 0.7913 1.5152 1.3265 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