Gaussian 16 GINC-EXP-1-17 KEVINKWY TitleCard Required ES64L-G16RevC.01 7-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:14,16,17,15,1,7,9,6,10,12,8,11,5,2,13/E:(1,2)(3,4)(6,7)(8,9)(10,11)(12,13)(14,15)/CRV:8.3,9.3,14.1,15.1/rA:31CO1HHCC3CCCC3CCO1CCCCHHHHHHHHHHHHHH/rB:;;;;s2s5;s4s6;s1s5;s3s5s8;s9;s7s10;s1s7s11;s10;s12;s5;s8;s11;s1;s1;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g16 Output=14.log nprocshared=16 mem=32GB chk=14.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 16 1 1 12 12 12 12 12 12 12 12 16 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 12.0000000 15.9949146 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 15.9949146 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 0 0 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 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 R34 1 1 1 1 2 3 4 5 5 5 5 6 7 7 8 8 9 10 10 11 11 12 14 14 14 15 15 15 16 16 16 17 17 17 8 12 18 19 6 9 7 6 8 9 15 7 11 12 9 16 10 11 13 12 17 14 20 21 22 23 24 25 26 27 28 29 30 31 1.5168 1.5166 1.1149 1.1149 1.2159 1.0931 1.093 1.4683 1.5097 1.5199 1.5256 1.4617 1.5199 1.5044 1.5045 1.5238 1.4617 1.4682 1.2159 1.5096 1.5257 1.5238 1.1108 1.1134 1.1134 1.1134 1.1113 1.1138 1.1108 1.1134 1.1135 1.1113 1.1138 1.1134 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 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 A64 A65 A66 8 8 8 12 12 18 6 6 6 8 9 2 2 5 4 4 4 6 6 1 1 1 5 9 3 3 3 5 8 9 9 11 7 7 10 10 12 1 1 1 7 11 12 12 12 20 20 21 5 5 5 23 23 24 8 8 8 26 26 27 11 11 11 29 29 30 1 1 1 1 1 1 5 5 5 5 5 6 6 6 7 7 7 7 7 8 8 8 8 8 9 9 9 9 9 10 10 10 11 11 11 11 11 12 12 12 12 12 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 12 18 19 18 19 19 8 9 15 15 15 5 7 7 6 11 12 11 12 5 9 16 16 16 5 8 10 10 10 11 13 13 10 17 12 17 17 7 11 14 14 14 20 21 22 21 22 22 23 24 25 24 25 25 26 27 28 27 28 28 29 30 31 30 31 31 113.0808 108.6857 108.9153 108.9289 108.695 108.4379 115.0982 120.0522 115.6912 119.3167 115.6493 121.1055 118.4906 120.403 117.1611 120.5875 120.6078 113.6431 112.4483 117.1559 120.1528 113.2195 119.3886 116.8366 120.5835 120.6035 117.1624 113.6375 112.4599 120.4014 118.4852 121.1125 120.0513 115.6532 115.1073 115.6857 119.312 120.1541 117.1671 113.2125 116.8409 119.3835 113.8212 109.6918 109.8469 106.6107 108.2747 108.4225 110.5016 113.4328 110.0138 105.6423 108.7893 108.2793 113.8148 109.6828 109.8428 106.6177 108.2821 108.4289 113.4305 110.0033 110.5089 108.2807 105.6457 108.7907 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 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 D95 D96 D97 D98 D99 D100 D101 D102 12 12 12 18 18 18 19 19 19 8 8 8 18 18 18 19 19 19 8 8 9 9 15 15 6 6 15 15 6 6 15 15 6 6 6 8 8 8 9 9 9 2 2 2 5 5 5 4 4 6 6 4 4 6 6 1 1 16 16 1 1 1 5 5 5 9 9 9 3 3 5 5 8 8 9 9 9 13 13 13 10 10 17 17 7 7 7 10 10 10 12 12 12 1 1 1 7 7 7 11 11 11 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 8 8 8 8 8 8 8 8 8 12 12 12 12 12 12 12 12 12 6 6 6 6 6 6 8 8 8 8 9 9 9 9 15 15 15 15 15 15 15 15 15 7 7 7 7 7 7 11 11 11 11 12 12 12 12 9 9 9 9 16 16 16 16 16 16 16 16 16 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 17 17 17 17 17 17 17 17 17 14 14 14 14 14 14 14 14 14 5 9 16 5 9 16 5 9 16 7 11 14 7 11 14 7 11 14 2 7 2 7 2 7 1 16 1 16 3 10 3 10 23 24 25 23 24 25 23 24 25 4 11 12 4 11 12 10 17 10 17 1 14 1 14 3 10 3 10 26 27 28 26 27 28 26 27 28 11 13 11 13 11 13 7 12 17 7 12 17 1 14 1 14 29 30 31 29 30 31 29 30 31 20 21 22 20 21 22 20 21 22 -34.322 35.7559 -179.4265 86.7667 156.8446 -58.3378 -155.2752 -85.1972 59.6204 35.7801 -34.3022 -179.4033 -85.1708 -155.2531 59.6458 156.8581 86.7758 -58.3253 -140.0954 39.5579 151.9647 -28.3819 5.5271 -174.8195 -0.4515 142.4351 -144.75 -1.8634 -146.874 0.0044 -0.4231 146.4553 47.4835 165.895 -72.6599 -168.4211 -50.0096 71.4355 -100.4547 17.9568 139.4019 -4.8593 -152.9562 141.359 175.4784 27.3815 -38.3032 -146.8582 -0.4134 0.0344 146.4792 143.9314 0.3366 -0.983 -144.5778 143.9469 -0.9821 0.3473 -144.5817 -172.7176 -53.385 65.6945 43.0289 162.3615 -78.559 -26.6596 92.673 -148.2475 175.4938 -4.8478 27.4124 -152.9293 -38.2761 141.3823 -28.4159 39.5303 -174.8504 151.9348 -140.1189 5.5003 -0.4503 142.4325 -144.7453 -1.8625 17.9083 139.346 -100.511 165.8421 -72.7202 47.4227 -50.061 71.3767 -168.4803 -172.7586 -53.4243 65.6555 -26.7025 92.6318 -148.2884 42.9852 162.3195 -78.6007 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|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 1073.7344353134 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 10 out of a maximum of 186 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00126 0.00294 0.00427 0.00452 0.00903 0.00989 0.01236 0.01834 0.01988 0.02114 0.02131 0.02309 0.02397 0.02528 0.02836 0.03568 0.03732 0.05077 0.05420 0.05436 0.05462 0.05477 0.05690 0.05698 0.05717 0.05768 0.08719 0.08852 0.09009 0.09322 0.09645 0.09680 0.11027 0.11826 0.14140 0.14274 0.14759 0.15796 0.15930 0.15999 0.16000 0.16000 0.16000 0.16000 0.16000 0.16001 0.16012 0.16066 0.16094 0.16466 0.19955 0.20789 0.21483 0.24517 0.24548 0.24996 0.26868 0.28569 0.28655 0.29830 0.29963 0.30008 0.30205 0.30326 0.31686 0.32084 0.32111 0.32150 0.32199 0.32218 0.32237 0.32240 0.32242 0.32244 0.32325 0.32464 0.32506 0.32518 0.32936 0.34388 0.34463 0.34541 0.34984 0.35045 0.38096 0.97208 0.99019 -3.58415229e-08 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 R34 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 A64 A65 A66 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 D95 D96 D97 D98 D99 D100 D101 D102 2.85451 2.85451 2.08567 2.08567 2.29907 2.06562 2.06562 2.82324 2.86938 2.89979 2.84299 2.79448 2.89979 2.84923 2.84923 2.84767 2.79448 2.82324 2.29907 2.86938 2.84299 2.84767 2.07395 2.08125 2.08204 2.07813 2.07344 2.07984 2.07395 2.08125 2.08204 2.07344 2.07984 2.07813 2.01268 1.89875 1.89436 1.89436 1.89875 1.85902 2.02717 2.01412 1.99718 2.12042 2.07988 2.12110 2.12517 2.03685 1.99797 2.02778 2.06091 2.08157 2.06521 2.05541 2.03085 1.98663 2.08228 2.07337 2.02778 2.06091 1.99797 2.08158 2.06521 2.03685 2.12517 2.12110 2.01413 2.07988 2.02717 1.99717 2.12043 2.03085 2.05541 1.98663 2.07337 2.08229 1.96334 1.91738 1.93150 1.87942 1.88861 1.88098 1.92126 1.95165 1.93292 1.88802 1.87571 1.89202 1.96334 1.91738 1.93150 1.87942 1.88861 1.88098 1.95165 1.93292 1.92127 1.89202 1.88802 1.87571 -0.61410 0.59722 3.10616 1.51824 2.72955 -1.04468 -2.74879 -1.53747 0.97148 0.59722 -0.61410 3.10616 -1.53747 -2.74879 0.97147 2.72956 1.51824 -1.04468 -2.53036 0.59919 2.59198 -0.56165 0.07994 -3.07369 0.01859 2.54913 -2.55143 -0.02090 -2.52581 -0.01975 -0.04524 2.46082 0.89897 2.99814 -1.17281 -2.80517 -0.70600 1.40623 -1.58768 0.51148 2.62372 -0.04654 -2.56290 2.50868 3.10712 0.59076 -0.62085 -2.52583 -0.04525 -0.01977 2.46081 2.54450 0.06810 0.01040 -2.46599 2.54450 0.01041 0.06810 -2.46599 -3.02803 -0.93471 1.14027 0.70189 2.79521 -1.41300 -0.53565 1.55767 -2.65054 3.10710 -0.04651 0.59074 -2.56288 -0.62087 2.50870 -0.56163 0.59921 -3.07367 2.59195 -2.53039 0.07992 0.01858 2.54912 -2.55144 -0.02090 0.51150 2.62374 -1.58766 2.99817 -1.17279 0.89900 -0.70598 1.40625 -2.80515 -3.02801 -0.93469 1.14028 -0.53563 1.55769 -2.65053 0.70190 2.79522 -1.41299 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00000 -0.00000 -0.00001 -0.00000 -0.00000 -0.00000 -0.00000 -0.00001 -0.00000 -0.00001 -0.00000 -0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00001 -0.00001 -0.00000 0.00001 -0.00001 -0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00000 0.00000 -0.00000 0.00001 -0.00001 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 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 -0.00000 0.00000 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 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -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 0.00001 0.00001 -0.00003 0.00001 0.00001 -0.00003 0.00002 -0.00010 0.00004 0.00001 -0.00010 -0.00001 -0.00001 0.00001 0.00001 -0.00003 -0.00002 0.00002 0.00004 0.00001 0.00001 -0.00001 0.00001 0.00001 -0.00000 0.00001 0.00001 -0.00001 0.00001 -0.00000 0.00001 0.00001 0.00006 0.00002 -0.00002 -0.00002 0.00002 -0.00007 -0.00002 0.00008 0.00001 -0.00005 -0.00002 0.00000 0.00002 -0.00002 -0.00004 0.00002 0.00001 0.00004 -0.00002 -0.00005 -0.00005 0.00000 0.00001 0.00012 0.00001 0.00001 -0.00004 0.00005 -0.00003 -0.00002 0.00002 0.00000 0.00008 -0.00003 -0.00003 0.00001 -0.00005 -0.00005 -0.00005 0.00000 0.00012 0.00001 0.00001 0.00000 0.00001 -0.00002 -0.00001 -0.00000 0.00003 0.00003 -0.00002 -0.00002 -0.00001 -0.00000 0.00001 0.00000 0.00001 -0.00002 -0.00001 -0.00000 0.00003 -0.00002 0.00003 -0.00000 -0.00003 -0.00001 0.00005 -0.00004 0.00012 0.00008 -0.00001 0.00014 -0.00000 -0.00009 0.00006 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-0.00000 0.00001 -0.00009 -0.00010 -0.00004 -0.00006 0.00008 0.00007 -0.00001 -0.00000 0.00006 0.00007 -0.00004 0.00002 -0.00002 0.00004 0.00000 -0.00001 0.00001 -0.00002 -0.00002 -0.00000 -0.00001 -0.00001 0.00001 0.00009 -0.00006 0.00000 -0.00014 -0.00000 -0.00015 -0.00003 -0.00004 -0.00002 0.00012 0.00011 0.00013 0.00006 0.00007 0.00004 0.00004 0.00002 0.00000 0.00005 -0.00000 -0.00003 0.00002 0.00002 -0.00000 0.00005 -0.00002 -0.00003 -0.00000 -0.00003 -0.00003 -0.00001 -0.00004 -0.00004 -0.00002 0.00001 0.00001 0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00005 0.00002 -0.00009 -0.00001 0.00001 -0.00009 -0.00001 -0.00001 -0.00001 0.00001 -0.00005 -0.00001 0.00002 -0.00001 -0.00001 0.00002 0.00000 0.00000 0.00001 0.00001 0.00000 0.00001 0.00000 0.00001 0.00001 0.00000 0.00001 0.00002 0.00003 -0.00002 -0.00002 0.00003 -0.00005 -0.00005 0.00007 0.00003 -0.00004 -0.00002 0.00005 -0.00002 -0.00002 0.00000 -0.00001 -0.00005 0.00010 -0.00006 -0.00003 -0.00002 -0.00000 -0.00000 0.00009 0.00000 -0.00006 0.00000 0.00008 -0.00004 -0.00002 -0.00002 0.00005 0.00005 -0.00002 -0.00003 0.00003 -0.00005 -0.00002 -0.00003 -0.00000 0.00009 -0.00001 0.00000 0.00001 -0.00000 -0.00002 -0.00001 0.00002 0.00004 0.00000 -0.00003 -0.00004 0.00003 0.00000 0.00000 0.00000 0.00000 -0.00002 -0.00001 0.00002 0.00000 -0.00003 0.00004 0.00000 -0.00004 0.00003 0.00002 -0.00005 0.00008 0.00003 -0.00004 0.00009 -0.00002 -0.00009 0.00004 -0.00005 0.00002 0.00008 -0.00008 -0.00002 0.00004 -0.00004 0.00003 0.00009 0.00026 0.00029 0.00023 0.00026 0.00014 0.00017 -0.00014 -0.00020 -0.00004 -0.00010 -0.00014 -0.00001 -0.00003 0.00010 0.00066 0.00064 0.00062 0.00054 0.00052 0.00050 0.00053 0.00051 0.00049 -0.00010 -0.00025 -0.00029 -0.00014 -0.00028 -0.00032 -0.00010 0.00000 0.00005 0.00015 0.00002 -0.00008 0.00019 0.00010 -0.00000 0.00016 -0.00009 0.00007 0.00043 0.00041 0.00044 0.00050 0.00048 0.00051 0.00052 0.00050 0.00052 -0.00008 -0.00022 -0.00021 -0.00035 -0.00025 -0.00039 0.00020 0.00022 0.00012 0.00034 0.00036 0.00026 -0.00010 -0.00017 -0.00002 -0.00009 0.00051 0.00049 0.00053 0.00062 0.00060 0.00064 0.00052 0.00050 0.00054 0.00041 0.00040 0.00042 0.00050 0.00048 0.00051 0.00048 0.00047 0.00050 2.85452 2.85452 2.08568 2.08568 2.29906 2.06563 2.06563 2.82318 2.86939 2.89970 2.84298 2.79449 2.89970 2.84922 2.84922 2.84766 2.79449 2.82318 2.29906 2.86939 2.84298 2.84766 2.07397 2.08125 2.08205 2.07814 2.07345 2.07985 2.07397 2.08125 2.08205 2.07345 2.07985 2.07814 2.01270 1.89878 1.89434 1.89434 1.89878 1.85898 2.02713 2.01419 1.99720 2.12038 2.07986 2.12115 2.12515 2.03683 1.99797 2.02777 2.06086 2.08167 2.06516 2.05538 2.03083 1.98663 2.08228 2.07346 2.02778 2.06086 1.99797 2.08166 2.06517 2.03683 2.12515 2.12115 2.01418 2.07986 2.02714 1.99720 2.12038 2.03083 2.05538 1.98663 2.07346 2.08228 1.96334 1.91739 1.93150 1.87940 1.88860 1.88100 1.92130 1.95165 1.93289 1.88799 1.87573 1.89202 1.96334 1.91738 1.93150 1.87940 1.88860 1.88100 1.95165 1.93289 1.92130 1.89202 1.88799 1.87573 -0.61409 0.59717 3.10624 1.51826 2.72952 -1.04460 -2.74881 -1.53756 0.97151 0.59717 -0.61408 3.10624 -1.53755 -2.74881 0.97152 2.72952 1.51826 -1.04459 -2.53011 0.59948 2.59221 -0.56139 0.08009 -3.07351 0.01845 2.54892 -2.55147 -0.02100 -2.52596 -0.01976 -0.04527 2.46093 0.89963 2.99878 -1.17220 -2.80463 -0.70548 1.40673 -1.58716 0.51199 2.62420 -0.04665 -2.56315 2.50839 3.10698 0.59048 -0.62117 -2.52592 -0.04525 -0.01972 2.46096 2.54451 0.06802 0.01059 -2.46590 2.54450 0.01057 0.06801 -2.46592 -3.02759 -0.93429 1.14070 0.70239 2.79569 -1.41250 -0.53513 1.55817 -2.65002 3.10702 -0.04673 0.59053 -2.56322 -0.62112 2.50831 -0.56143 0.59943 -3.07355 2.59229 -2.53003 0.08017 0.01848 2.54895 -2.55146 -0.02099 0.51201 2.62423 -1.58714 2.99878 -1.17219 0.89963 -0.70546 1.40675 -2.80461 -3.02760 -0.93430 1.14070 -0.53513 1.55817 -2.65002 0.70239 2.79569 -1.41250 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000014 0.000003 0.001059 0.000251 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.760582e-08 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 R34 1 1 1 1 2 3 4 5 5 5 5 6 7 7 8 8 9 10 10 11 11 12 14 14 14 15 15 15 16 16 16 17 17 17 8 12 18 19 6 9 7 6 8 9 15 7 11 12 9 16 10 11 13 12 17 14 20 21 22 23 24 25 26 27 28 29 30 31 1.5105 1.5105 1.1037 1.1037 1.2166 1.0931 1.0931 1.494 1.5184 1.5345 1.5044 1.4788 1.5345 1.5077 1.5077 1.5069 1.4788 1.494 1.2166 1.5184 1.5044 1.5069 1.0975 1.1013 1.1018 1.0997 1.0972 1.1006 1.0975 1.1013 1.1018 1.0972 1.1006 1.0997 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A64 A65 A66 8 8 8 12 12 18 6 6 6 8 9 2 2 5 4 4 4 6 6 1 1 1 5 9 3 3 3 5 8 9 9 11 7 7 10 10 12 1 1 1 7 11 12 12 12 20 20 21 5 5 5 23 23 24 8 8 8 26 26 27 11 11 11 29 29 30 1 1 1 1 1 1 5 5 5 5 5 6 6 6 7 7 7 7 7 8 8 8 8 8 9 9 9 9 9 10 10 10 11 11 11 11 11 12 12 12 12 12 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 12 18 19 18 19 19 8 9 15 15 15 5 7 7 6 11 12 11 12 5 9 16 16 16 5 8 10 10 10 11 13 13 10 17 12 17 17 7 11 14 14 14 20 21 22 21 22 22 23 24 25 24 25 25 26 27 28 27 28 28 29 30 31 30 31 31 115.318 108.7902 108.5388 108.5388 108.7902 106.5141 116.1484 115.4006 114.4297 121.4912 119.1685 121.5301 121.7632 116.703 114.4751 116.1832 118.0816 119.2654 118.328 117.7661 116.3592 113.8255 119.3061 118.7953 116.183 118.0817 114.4752 119.2658 118.3277 116.703 121.7632 121.5301 115.401 119.1683 116.148 114.4297 121.4914 116.3591 117.7661 113.8255 118.7953 119.3062 112.491 109.8577 110.6669 107.6828 108.2092 107.7723 110.0803 111.8213 110.7484 108.1758 107.4701 108.4046 112.491 109.8578 110.6668 107.6828 108.2091 107.7723 111.8214 110.7483 110.0804 108.4046 108.1758 107.4701 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D94 D95 D96 D97 D98 D99 D100 D101 12 12 12 18 18 18 19 19 19 8 8 8 18 18 18 19 19 19 8 8 9 9 15 15 6 6 15 15 6 6 15 15 6 6 6 8 8 8 9 9 9 2 2 2 5 5 5 4 4 6 6 4 4 6 6 1 1 16 16 1 1 1 5 5 5 9 9 9 3 3 5 5 8 8 9 9 9 13 13 13 10 10 17 17 7 7 7 10 10 10 12 12 12 1 1 1 7 7 7 11 11 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 8 8 8 8 8 8 8 8 8 12 12 12 12 12 12 12 12 12 6 6 6 6 6 6 8 8 8 8 9 9 9 9 15 15 15 15 15 15 15 15 15 7 7 7 7 7 7 11 11 11 11 12 12 12 12 9 9 9 9 16 16 16 16 16 16 16 16 16 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 17 17 17 17 17 17 17 17 17 14 14 14 14 14 14 14 14 5 9 16 5 9 16 5 9 16 7 11 14 7 11 14 7 11 14 2 7 2 7 2 7 1 16 1 16 3 10 3 10 23 24 25 23 24 25 23 24 25 4 11 12 4 11 12 10 17 10 17 1 14 1 14 3 10 3 10 26 27 28 26 27 28 26 27 28 11 13 11 13 11 13 7 12 17 7 12 17 1 14 1 14 29 30 31 29 30 31 29 30 31 20 21 22 20 21 22 20 21 -35.1854 34.218 177.9701 86.9885 156.392 -59.856 -157.4941 -88.0906 55.6614 34.218 -35.1854 177.97 -88.0905 -157.4939 55.6614 156.3921 86.9886 -59.856 -144.9792 34.3312 148.5095 -32.1802 4.5804 -176.1093 1.0651 146.0541 -146.1863 -1.1973 -144.7184 -1.1314 -2.5921 140.9949 51.5072 171.7807 -67.1973 -160.7242 -40.4507 80.5712 -90.9676 29.3059 150.3278 -2.6668 -146.8434 143.7367 178.0246 33.848 -35.5718 -144.7192 -2.5927 -1.1326 140.9939 145.7889 3.9019 0.596 -141.291 145.7892 0.5965 3.9021 -141.2906 -173.4931 -53.5547 65.3324 40.2153 160.1537 -80.9592 -30.6903 89.2481 -151.8648 178.0236 -2.6651 33.8467 -146.842 -35.5731 143.7382 -32.1789 34.3324 -176.1082 148.508 -144.9806 4.5788 1.0645 146.0536 -146.1866 -1.1975 29.3071 150.329 -90.9665 171.7823 -67.1958 51.5087 -40.4495 80.5724 -160.7231 -173.4921 -53.5538 65.3333 -30.6894 89.2488 -151.864 40.2162 160.1544 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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) -0.0350116078 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:14,16,17,15,1,7,9,6,10,12,8,11,5,2,13/E:(1,2)(3,4)(6,7)(8,9)(10,11)(12,13)(14,15)/CRV:8.3,9.3,14.1,15.1/rA:31CO1HHCC3CCCC3CCO1CCCCHHHHHHHHHHHHHH/rB:;;;;s2s5;s4s6;s1s5;s3s5s8;s9;s7s10;s1s7s11;s10;s12;s5;s8;s11;s1;s1;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.879989 0.000000 3.545229 4.468562 0.000000 3.545066 2.543919 5.129892 0.000000 2.582586 2.340718 2.279399 3.509206 0.000000 2.824803 1.215944 3.522440 2.188539 1.468260 0.000000 2.618383 2.304458 4.095002 1.093015 2.542516 1.461651 0.000000 1.516752 3.553397 2.265525 4.051992 1.509654 2.513016 2.985580 0.000000 2.618470 3.660419 1.093068 4.094955 1.519946 2.588672 3.036042 1.504465 0.000000 2.825121 3.981514 2.188615 3.522240 2.495650 2.842107 2.588537 2.465793 1.461673 0.000000 2.582588 3.572114 3.509199 2.279343 2.886325 2.495659 1.519884 2.915042 2.542445 1.468180 0.000000 1.516648 3.498708 4.051931 2.265515 2.915012 2.465594 1.504450 2.530689 2.985461 2.513012 1.509580 0.000000 3.880490 5.057387 2.543869 4.468288 3.571978 3.981421 3.660232 3.498923 2.304397 1.215925 2.340709 3.553515 0.000000 2.538456 4.603305 5.504544 2.780699 4.401917 3.772594 2.579786 3.894869 4.466751 3.824138 2.618754 1.523751 4.671175 0.000000 3.901144 2.780324 2.770724 4.719179 1.525604 2.534839 3.894173 2.619527 2.577824 3.795646 4.361485 4.406823 4.690432 5.857254 0.000000 2.538651 4.671121 2.780570 5.504692 2.618893 3.824235 4.466936 1.523759 2.579746 3.772736 4.401917 3.894920 4.603463 5.077107 3.004713 0.000000 3.901100 4.690868 4.719205 2.770834 4.361600 3.795846 2.577879 4.406861 3.894148 2.534749 1.525666 2.619454 2.780258 3.004438 5.784798 5.857216 0.000000 1.114911 3.944736 4.391299 3.836582 3.054262 3.136206 3.084100 2.151070 3.499902 3.869940 3.475782 2.154136 4.970942 2.779494 4.143977 2.765473 4.751468 0.000000 1.114935 4.970553 3.836756 4.391311 3.475781 3.869741 3.499969 2.154069 3.084214 3.136787 3.054494 2.151118 3.945661 2.765301 4.751447 2.779316 4.144141 1.808978 0.000000 3.520174 4.780196 6.148661 2.510027 4.986740 4.102040 2.725571 4.740837 5.098900 4.256432 2.857974 2.218784 5.005422 1.110828 6.432247 6.036663 2.761988 3.771262 3.820598 0.000000 2.744803 4.731431 6.082514 3.226961 4.721206 4.067041 3.110834 4.174569 5.038356 4.655795 3.524808 2.169072 5.608865 1.113418 6.053039 5.168771 4.071170 2.518975 3.047991 1.783471 0.000000 2.843222 5.564789 5.707536 3.771005 5.004927 4.618072 3.457243 4.234628 4.766088 4.035036 3.043853 2.171072 4.681835 1.113430 6.488134 5.273963 3.222456 3.220486 2.611644 1.802592 1.806372 0.000000 4.731282 2.645407 3.319999 4.785903 2.181034 2.736106 4.124382 3.543649 3.179042 4.165326 4.676030 4.951714 4.961248 6.394293 1.113389 4.096935 5.956736 5.012513 5.631461 6.811221 6.650735 7.104347 0.000000 4.360340 3.868626 2.424804 5.641672 2.216043 3.491163 4.732455 2.893706 2.674326 4.050269 4.917124 5.055149 4.749782 6.536017 1.111287 2.863974 6.324675 4.699253 5.020618 7.187951 6.785098 7.029048 1.772518 0.000000 4.088018 2.907860 3.705545 5.041595 2.175101 2.913571 4.299561 2.991975 3.424600 4.640013 5.004409 4.737093 5.633324 6.062857 1.113783 3.092290 6.469760 4.026798 4.986365 6.685217 6.053830 6.751476 1.810794 1.803302 0.000000 3.520195 5.005815 2.509381 6.148801 2.858232 4.256751 5.099030 2.218653 2.725190 4.101686 4.986421 4.740680 4.779650 6.036451 2.762725 1.110752 6.431837 3.820752 3.770792 6.939437 6.198504 6.247542 3.799263 2.228781 2.968370 0.000000 2.744562 5.608555 3.227314 6.082266 3.524913 4.655642 5.038193 2.168948 3.110988 4.067309 4.721004 4.174180 4.731955 5.168144 4.071545 1.113400 6.052737 3.047664 2.518335 6.197996 5.288183 5.129952 5.141135 3.835984 4.205307 1.783477 0.000000 2.843695 4.681323 3.770640 5.707769 3.043629 4.034873 4.766342 2.171052 3.457058 4.618230 5.005076 4.234989 5.564972 5.274478 3.222126 1.113465 6.488321 2.612170 3.220710 6.248344 5.131116 5.575215 4.325639 3.258262 2.908177 1.802643 1.806458 0.000000 4.360507 4.749884 5.641608 2.424737 4.917109 4.050225 2.674261 5.055283 4.732367 3.490981 2.216074 2.893913 3.868422 2.864287 6.324503 6.536160 1.111293 5.020890 4.699737 2.228662 3.835907 3.259372 6.436189 7.000406 6.897261 7.187730 6.784973 7.029454 0.000000 4.087484 5.633452 5.041820 3.705264 5.004401 4.639952 3.424312 4.736856 4.299597 2.913835 2.175064 2.991326 2.908685 3.091054 6.469708 6.062495 1.113840 4.985831 4.026462 2.966456 4.204086 2.907545 6.764923 6.897412 7.149671 6.684514 6.053176 6.751325 1.803370 0.000000 4.731291 4.962567 4.785793 3.320820 4.676436 4.166154 3.179618 4.951799 4.124334 2.735738 2.181182 3.543733 2.644531 4.096814 5.957039 6.394208 1.113391 5.631597 5.012528 3.798861 5.140973 4.325849 5.959181 6.436640 6.765236 6.810734 6.650350 7.104504 1.772564 1.810857 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:14,16,17,15,1,7,9,6,10,12,8,11,5,2,13/E:(1,2)(3,4)(6,7)(8,9)(10,11)(12,13)(14,15)/CRV:8.3,9.3,14.1,15.1/rA:31CO1HHCC3CCCC3CCO1CCCCHHHHHHHHHHHHHH/rB:;;;;s2s5;s4s6;s1s5;s3s5s8;s9;s7s10;s1s7s11;s10;s12;s5;s8;s11;s1;s1;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.8815400 0.6040774 0.5681867 -19.18386 -19.18386 -10.30999 -10.30991 -10.26773 -10.26771 -10.25807 -10.25805 -10.24887 -10.24884 -10.24449 -10.23234 -10.23233 -10.22943 -10.22942 -1.05405 -1.04917 -0.95077 -0.89888 -0.78321 -0.74708 -0.73657 -0.72811 -0.70342 -0.67696 -0.63964 -0.61794 -0.58047 -0.53758 -0.52153 -0.49693 -0.48550 -0.47596 -0.44713 -0.43893 -0.43314 -0.43203 -0.42866 -0.42700 -0.40987 -0.40688 -0.40089 -0.39287 -0.38996 -0.38988 -0.38801 -0.37855 -0.37436 -0.34168 -0.31689 -0.30943 -0.29303 -0.28289 -0.25890 -0.24245 -0.01922 0.01564 0.06784 0.07834 0.09308 0.10358 0.10555 0.11687 0.12262 0.13240 0.13400 0.13785 0.14282 0.15166 0.15995 0.17349 0.18522 0.19576 0.19837 0.20040 0.20770 0.20939 0.21810 0.23736 0.25714 0.25717 0.27453 0.28157 0.29672 0.30986 0.30997 0.32974 0.33021 0.35100 0.37785 0.40057 0.41444 0.41626 0.43651 0.44738 0.47332 0.49652 0.49763 0.50133 0.52654 0.53075 0.55357 0.56141 0.56701 0.57855 0.60124 0.60974 0.61191 0.63009 0.64060 0.64137 0.64525 0.65055 0.65309 0.65501 0.65527 0.66603 0.67069 0.67211 0.67452 0.68466 0.68631 0.69062 0.69506 0.70227 0.70319 0.71504 0.71768 0.72600 0.72939 0.73226 0.73322 0.73570 0.74914 0.75479 0.76731 0.76771 0.79427 0.80313 0.80547 0.83163 0.84413 0.85028 0.87370 0.90477 0.92717 0.93414 0.96194 0.98428 0.99229 1.00183 1.00966 1.10379 1.10971 1.12484 1.13871 1.14864 1.15123 1.15507 1.20286 1.22818 1.23039 1.26157 1.27098 1.31439 1.34594 1.41785 1.43422 1.44127 1.44739 1.46336 1.48973 1.50222 1.51033 1.54789 1.54918 1.55210 1.55805 1.56917 1.59166 1.60068 1.62319 1.63608 1.64989 1.65903 1.67536 1.67972 1.69543 1.71837 1.72281 1.72951 1.75280 1.75842 1.76700 1.79463 1.79637 1.80137 1.81608 1.81646 1.83069 1.83508 1.84110 1.85255 1.85918 1.86590 1.88339 1.88832 1.89133 1.91382 1.92161 1.92369 1.92632 1.94309 1.94745 1.96453 1.97736 1.99272 1.99866 2.02523 2.05805 2.07801 2.08247 2.09162 2.09563 2.11791 2.12252 2.13416 2.16434 2.17685 2.18289 2.20250 2.24534 2.26158 2.30929 2.32694 2.36262 2.36488 2.37791 2.38721 2.41503 2.41702 2.42641 2.43280 2.44859 2.45023 2.47635 2.49123 2.51385 2.51865 2.55543 2.56451 2.56535 2.57352 2.59230 2.59796 2.63773 2.65408 2.67478 2.71287 2.73453 2.74981 2.75799 2.77490 2.78546 2.80061 2.81563 2.84345 2.84615 2.87441 2.89332 2.91162 2.92334 2.95450 2.96915 2.97197 2.97747 3.00614 3.00746 3.02277 3.03993 3.04870 3.05627 3.13630 3.20132 3.21763 3.24150 3.43747 3.51185 3.65149 3.67692 1-A. -0.0005 -0.0020 4.3244 4.3244 -80.7797 -104.3916 -88.9701 11.2598 0.0058 -0.0065 10.6008 -13.0112 2.4104 11.2598 0.0058 -0.0065 -0.0024 -0.0370 4.7235 0.0115 0.0018 0.3188 -0.0143 0.0218 26.6073 -12.2706 -1689.5110 -962.9963 -801.0613 21.7537 0.0114 55.5437 -0.0113 0.0057 -0.0239 -427.1789 -421.2131 -301.4926 -0.0010 0.0242 8.2254 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:14,16,17,15,1,7,9,6,10,12,8,11,5,2,13/E:(1,2)(3,4)(6,7)(8,9)(10,11)(12,13)(14,15)/CRV:8.3,9.3,14.1,15.1/rA:31CO1HHCC3CCCC3CCO1CCCCHHHHHHHHHHHHHH/rB:;;;;s2s5;s4s6;s1s5;s3s5s8;s9;s7s10;s1s7s11;s10;s12;s5;s8;s11;s1;s1;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.969575 0.000000 3.488979 4.405810 0.000000 3.488977 2.572809 5.004048 0.000000 2.593131 2.369217 2.242709 3.492932 0.000000 2.880625 1.216615 3.465255 2.172776 1.493992 0.000000 2.564653 2.358187 3.972740 1.093081 2.530678 1.478774 0.000000 1.510541 3.617281 2.240476 4.003736 1.518409 2.556759 2.936800 0.000000 2.564653 3.636440 1.093081 3.972741 1.534504 2.559972 2.915610 1.507745 0.000000 2.880617 4.011507 2.172777 3.465264 2.600020 2.898988 2.559977 2.564377 1.478774 0.000000 2.593132 3.662470 3.492933 2.242711 3.002867 2.600016 1.534504 2.978706 2.530678 1.493992 0.000000 1.510541 3.616712 4.003738 2.240474 2.978707 2.564382 1.507745 2.552450 2.936801 2.556754 1.518410 0.000000 3.969578 5.040455 2.572810 4.405811 3.662469 4.011495 3.636439 3.616714 2.358187 1.216615 2.369218 3.617283 0.000000 2.528153 4.699389 5.453250 2.772197 4.435201 3.838896 2.594788 3.895312 4.411367 3.865603 2.610815 1.506923 4.752335 0.000000 3.915306 2.774097 2.770584 4.690145 1.504446 2.520814 3.868391 2.637325 2.620757 3.868814 4.451897 4.455233 4.746476 5.873875 0.000000 2.528153 4.752330 2.772200 5.453247 2.610814 3.865607 4.411366 1.506923 2.594788 3.838890 4.435201 3.895312 4.699392 5.055946 3.042166 0.000000 3.915310 4.746474 4.690144 2.770584 4.451895 3.868804 2.620755 4.455234 3.868391 2.520814 1.504446 2.637328 2.774095 3.042174 5.846993 5.873877 0.000000 1.103687 4.070342 4.342472 3.787755 3.061354 3.199928 3.038309 2.138658 3.454337 3.920092 3.478040 2.135415 5.048109 2.733072 4.170901 2.769453 4.751558 0.000000 1.103687 5.048106 3.787760 4.342471 3.478041 3.920098 3.454337 2.135416 3.038311 3.199918 3.061356 2.138658 4.070350 2.769453 4.751555 2.733072 4.170908 1.768829 0.000000 3.486831 4.853240 6.062875 2.509549 5.003099 4.143307 2.740103 4.719745 5.009836 4.243375 2.803515 2.177292 5.020655 1.097488 6.431015 5.997023 2.759247 3.718925 3.800513 0.000000 2.736410 4.809990 6.014092 3.193546 4.717828 4.100529 3.095306 4.155675 4.966302 4.687325 3.506158 2.147393 5.678208 1.101348 6.038161 5.143778 4.089321 2.477827 3.059292 1.775312 0.000000 2.839537 5.663056 5.695962 3.764788 5.056377 4.697350 3.476471 4.251480 4.746356 4.116846 3.057973 2.157929 4.829302 1.101770 6.520690 5.255358 3.293653 3.157358 2.631455 1.781595 1.779783 0.000000 4.726252 2.661987 3.207394 4.786477 2.146800 2.723527 4.113305 3.524842 3.134527 4.144838 4.729435 4.990915 4.890973 6.414917 1.099697 4.092933 5.979699 5.047469 5.600103 6.819644 6.653901 7.128410 0.000000 4.292425 3.856716 2.487948 5.598233 2.166660 3.468741 4.683998 2.833076 2.743930 4.145612 5.002738 5.051976 4.862317 6.496432 1.097216 2.779109 6.399866 4.618896 4.937381 7.144265 6.698008 7.006654 1.779320 0.000000 4.171809 2.826264 3.757476 4.962200 2.155894 2.852315 4.244766 3.085758 3.497510 4.729884 5.085389 4.802743 5.708823 6.090649 1.100606 3.278531 6.511064 4.133922 5.069248 6.676488 6.056721 6.805032 1.774084 1.782627 0.000000 3.486832 5.020641 2.509558 6.062870 2.803508 4.243370 5.009833 2.177292 2.740107 4.143309 5.003102 4.719746 4.853252 5.997024 2.759229 1.097488 6.431020 3.800510 3.718931 6.877744 6.148994 6.222900 3.740699 2.125140 3.116174 0.000000 2.736418 5.678206 3.193540 6.014094 3.506156 4.687332 4.966305 2.147394 3.095301 4.100516 4.717830 4.155681 4.809990 5.143788 4.089311 1.101348 6.038167 3.059304 2.477836 6.149004 5.277563 5.109144 5.103798 3.743369 4.379620 1.775313 0.000000 2.839529 4.829300 3.764794 5.695956 3.057976 4.116856 4.746353 2.157928 3.476472 4.697343 5.056374 4.251474 5.663058 5.255348 3.293654 1.101770 6.520687 2.631445 3.157347 6.222888 5.109125 5.536680 4.392633 3.167345 3.151106 1.781595 1.779783 0.000000 4.292424 4.862323 5.598234 2.487956 5.002740 4.145611 2.743933 5.051976 4.683999 3.468743 2.166661 2.833075 3.856716 2.779108 6.399872 6.496431 1.097216 4.937380 4.618895 2.125150 3.743376 3.167330 6.520282 7.072463 6.932238 7.144268 6.698010 7.006649 0.000000 4.171819 5.708821 4.962193 3.757481 5.085386 4.729876 3.497511 4.802744 4.244760 2.852301 2.155892 3.085768 2.826250 3.278553 6.511061 6.090653 1.100606 5.069260 4.133936 3.116211 4.379641 3.151121 6.739362 6.932228 7.211095 6.676494 6.056728 6.805031 1.782627 0.000000 4.726256 4.890961 4.786481 3.207384 4.729430 4.144817 3.134517 4.990917 4.113308 2.723538 2.146802 3.524842 2.661996 4.092937 5.979696 6.414920 1.099697 5.600103 5.047479 3.740710 5.103804 4.392632 5.923761 6.520275 6.739362 6.819651 6.653909 7.128408 1.779320 1.774084 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:14,16,17,15,1,7,9,6,10,12,8,11,5,2,13/E:(1,2)(3,4)(6,7)(8,9)(10,11)(12,13)(14,15)/CRV:8.3,9.3,14.1,15.1/rA:31CO1HHCC3CCCC3CCO1CCCCHHHHHHHHHHHHHH/rB:;;;;s2s5;s4s6;s1s5;s3s5s8;s9;s7s10;s1s7s11;s10;s12;s5;s8;s11;s1;s1;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.8670425 0.5884209 0.5659890 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 -2.12098806e-04 -7.72689520e-04 1.70134416e+00 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 8 1 1 6 6 6 6 6 6 6 6 8 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.003810987 -0.004795369 0.000852945 -0.008094893 0.003356338 0.011246583 -0.002017679 0.001294401 -0.000955280 0.001824262 -0.001495516 0.000962942 0.010042871 -0.001527102 0.035153073 -0.030460443 -0.000731579 -0.004950674 0.021078308 0.000465530 0.020682197 0.014678944 0.011711400 0.017521025 -0.007598866 0.016276376 -0.023444381 0.006961662 -0.028418395 0.009873131 -0.009338166 0.002350535 -0.035346928 0.005176570 0.012932385 -0.021658074 0.003251899 -0.009400752 -0.010273472 0.002426956 0.000071367 -0.001164521 -0.005714967 0.002912123 0.001308166 -0.000334427 0.002620839 0.000665122 0.003903399 -0.005170481 -0.000931996 0.003511879 -0.007106636 -0.001082891 -0.007468885 0.002230678 0.001875863 0.005689864 -0.000035304 0.006953518 0.002263225 -0.007349937 -0.000572147 -0.006812618 0.002834389 0.001806565 0.005442788 0.007031766 -0.002949813 -0.002630491 0.005346423 -0.008438302 -0.000943238 -0.008877197 -0.000893741 -0.002417744 0.004077078 -0.007578924 -0.007468194 0.000882055 0.001661423 0.003985713 -0.006380015 -0.001223953 0.007081354 0.000161480 0.007521274 -0.008212407 -0.002444316 0.002775774 0.006004310 0.007177436 0.000605498 0.035346928 0.009993870 (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 -654.290565992340 -654.290566649369 -0.000000657029 -654.290566657524 -0.000000008155 -654.290566659744 -0.000000002220 -654.290566660048 -0.000000000304 -654.290566660134 -0.000000000086 -654.290566660 6 6.475509195684e+02 -3.656575159847e+03 1.286111882778e+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) PT4865.200S Mon Nov 7 22:43:50 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 O H H C C C C C C C C O C C C C H H H H H H H H H H H H H H 0.342418 -0.250343 0.055456 0.055430 -0.342129 0.335776 -0.074719 -0.378749 -0.074845 0.335840 -0.342149 -0.378750 -0.250328 0.044383 0.045444 0.044429 0.045388 0.060717 0.060715 0.052022 0.059831 0.058160 0.057883 0.050494 0.054581 0.052015 0.059833 0.058172 0.050523 0.054596 0.057904 -0.00000 -19.19095 -19.19094 -10.31537 -10.31527 -10.26692 -10.26689 -10.25870 -10.25868 -10.24847 -10.24844 -10.23903 -10.22851 -10.22850 -10.22472 -10.22472 -1.05497 -1.05139 -0.94532 -0.89354 -0.78548 -0.75232 -0.74089 -0.72841 -0.70453 -0.68110 -0.63808 -0.61463 -0.57918 -0.53628 -0.51920 -0.49687 -0.48592 -0.46673 -0.45143 -0.44296 -0.43570 -0.43482 -0.43180 -0.43119 -0.41145 -0.40860 -0.40092 -0.39723 -0.39389 -0.39303 -0.38841 -0.38319 -0.37339 -0.34324 -0.31664 -0.30836 -0.29287 -0.28474 -0.26347 -0.24614 -0.02611 0.01296 0.07070 0.08164 0.09565 0.10762 0.10995 0.11768 0.12174 0.13471 0.13586 0.14177 0.14756 0.15267 0.16358 0.17796 0.19366 0.19960 0.20163 0.20565 0.21055 0.21417 0.21839 0.24048 0.25109 0.26072 0.27026 0.27682 0.30148 0.30799 0.31861 0.32854 0.33587 0.34525 0.38331 0.40005 0.41024 0.41431 0.43409 0.44254 0.46311 0.48200 0.49259 0.49318 0.50978 0.51647 0.55520 0.55575 0.56649 0.57843 0.60128 0.60736 0.61919 0.63814 0.64290 0.64949 0.64956 0.65743 0.65778 0.65884 0.66207 0.66967 0.67030 0.67543 0.67881 0.68608 0.68802 0.69203 0.69291 0.70573 0.70723 0.71383 0.72012 0.72781 0.73205 0.73218 0.73601 0.73731 0.75497 0.76234 0.77088 0.77222 0.78797 0.80418 0.80717 0.82787 0.84028 0.84920 0.86703 0.91447 0.92824 0.93110 0.95097 0.97978 0.99580 1.00509 1.01066 1.09179 1.09571 1.11210 1.13503 1.14306 1.14726 1.15762 1.18251 1.21514 1.23416 1.25598 1.26449 1.29951 1.32596 1.41808 1.44455 1.45159 1.45429 1.47152 1.48941 1.51558 1.52107 1.55238 1.55636 1.56202 1.56708 1.57384 1.58128 1.60378 1.61553 1.62151 1.65084 1.65589 1.65755 1.67624 1.69706 1.70778 1.72034 1.73721 1.74864 1.76818 1.76949 1.79160 1.80419 1.80944 1.81190 1.82518 1.82522 1.83889 1.84241 1.85007 1.85834 1.87094 1.88396 1.89309 1.89579 1.91924 1.92023 1.92517 1.93512 1.94300 1.95144 1.97126 1.97586 2.00871 2.01458 2.02518 2.04305 2.08669 2.08917 2.10279 2.11025 2.12113 2.13185 2.13461 2.16308 2.18303 2.18703 2.21726 2.24758 2.26545 2.30303 2.33253 2.35358 2.36947 2.38110 2.38730 2.40068 2.41722 2.43098 2.44771 2.46463 2.47118 2.48030 2.50064 2.51942 2.53284 2.53600 2.54777 2.58822 2.58992 2.61656 2.62315 2.66218 2.67172 2.67397 2.73107 2.73864 2.74728 2.78700 2.79099 2.79420 2.80901 2.81504 2.83000 2.86377 2.88447 2.91402 2.92497 2.94690 2.97283 2.98046 2.98257 3.00480 3.01223 3.01255 3.04231 3.04367 3.05179 3.07503 3.14586 3.19200 3.21891 3.21910 3.41660 3.48112 3.64220 3.66229 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 O H H C C C C C C C C O C C C C H H H H H H H H H H H H H H 0.339059 -0.240700 0.054157 0.054158 -0.369288 0.359835 -0.116294 -0.353378 -0.116295 0.359836 -0.369290 -0.353378 -0.240699 0.065209 0.071837 0.065209 0.071837 0.051619 0.051619 0.047829 0.055077 0.055536 0.052379 0.044081 0.052571 0.047828 0.055078 0.055536 0.044080 0.052571 0.052379 -0.00000 2.71958093e-06 -2.95554992e-05 1.85549152e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.0000 -0.0001 4.7162 4.7162 -80.9276 -103.4100 -89.7652 10.5928 0.0001 -0.0002 10.4400 -12.0424 1.6024 10.5928 0.0001 -0.0002 0.0002 -0.0013 7.4731 0.0003 -0.0001 2.9181 -0.0004 0.0007 27.6191 -11.9936 -1695.9552 -943.0072 -830.8512 14.4107 0.0001 47.7919 0.0002 0.0005 -0.0014 -430.2995 -429.5024 -312.2051 0.0000 0.0003 11.3934 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -654.2905667 8.061E-9 6.605E-6 -4.9804912,-4.0362039,9.016695,5.8628121,5.326257,-2.999399 C01 [X(C13H16O2)] 1.1555052 1.4322136 -0.2375303 -0.000000221 -0.000000614 -0.000000003 -0.000000893 0.000003634 -0.000006776 0.000002292 0.000004893 0.000003684 0.000003686 0.000001911 -0.000005005 -0.000001073 -0.000006230 -0.000007307 0.000018147 0.000006491 0.000017969 0.000006428 -0.000024250 0.000009939 0.000005623 -0.000012652 0.000001219 -0.000023700 0.000000189 -0.000005657 -0.000008295 0.000011993 -0.000019528 -0.000002779 0.000000229 0.000007137 -0.000013938 0.000002829 0.000000561 0.000007027 0.000002412 0.000005384 0.000006572 -0.000000545 0.000004638 0.000001234 0.000001621 -0.000008457 -0.000002923 0.000005550 -0.000005033 0.000003309 0.000003303 0.000007412 0.000000212 0.000003555 -0.000003349 0.000003966 0.000001555 0.000002498 -0.000005397 0.000000280 -0.000003427 -0.000002052 0.000002093 0.000000892 0.000000295 -0.000002025 -0.000002039 0.000002594 -0.000006566 0.000003331 0.000003899 -0.000002202 0.000004392 0.000002497 0.000002331 -0.000000424 0.000002230 -0.000004432 0.000003819 0.000002237 -0.000001800 -0.000001044 -0.000001615 0.000000367 0.000002382 -0.000003783 0.000002670 -0.000004355 0.000001775 0.000002781 -0.000000694 -0.000007353 0.000000631 -0.000002157 188.13789999999995 AuxInfo=1/0/N:14,16,17,15,1,7,9,6,10,12,8,11,5,2,13/E:(1,2)(3,4)(6,7)(8,9)(10,11)(12,13)(14,15)/CRV:8.3,9.3,14.1,15.1/rA:31CO1HHCC3CCCC3CCO1CCCCHHHHHHHHHHHHHH/rB:;;;;s2s5;s4s6;s1s5;s3s5s8;s9;s7s10;s1s7s11;s10;s12;s5;s8;s11;s1;s1;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 16 GINC-EXP-1-17 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:14,16,17,15,1,7,9,6,10,12,8,11,5,2,13/E:(1,2)(3,4)(6,7)(8,9)(10,11)(12,13)(14,15)/CRV:8.3,9.3,14.1,15.1/rA:31CO1HHCC3CCCC3CCO1CCCCHHHHHHHHHHHHHH/rB:;;;;s2s5;s4s6;s1s5;s3s5s8;s9;s7s10;s1s7s11;s10;s12;s5;s8;s11;s1;s1;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;/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 16 1 1 12 12 12 12 12 12 12 12 16 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 12.0000000 15.9949146 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 15.9949146 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 0 0 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 3.6000000 5.6000000 1.0000000 1.0000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 5.6000000 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 (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: "14.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 R34 1 1 1 1 2 3 4 5 5 5 5 6 7 7 8 8 9 10 10 11 11 12 14 14 14 15 15 15 16 16 16 17 17 17 8 12 18 19 6 9 7 6 8 9 15 7 11 12 9 16 10 11 13 12 17 14 20 21 22 23 24 25 26 27 28 29 30 31 1.5105 1.5105 1.1037 1.1037 1.2166 1.0931 1.0931 1.494 1.5184 1.5345 1.5044 1.4788 1.5345 1.5077 1.5077 1.5069 1.4788 1.494 1.2166 1.5184 1.5044 1.5069 1.0975 1.1013 1.1018 1.0997 1.0972 1.1006 1.0975 1.1013 1.1018 1.0972 1.1006 1.0997 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 A64 A65 A66 8 8 8 12 12 18 6 6 6 8 9 2 2 5 4 4 4 6 6 1 1 1 5 9 3 3 3 5 8 9 9 11 7 7 10 10 12 1 1 1 7 11 12 12 12 20 20 21 5 5 5 23 23 24 8 8 8 26 26 27 11 11 11 29 29 30 1 1 1 1 1 1 5 5 5 5 5 6 6 6 7 7 7 7 7 8 8 8 8 8 9 9 9 9 9 10 10 10 11 11 11 11 11 12 12 12 12 12 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 12 18 19 18 19 19 8 9 15 15 15 5 7 7 6 11 12 11 12 5 9 16 16 16 5 8 10 10 10 11 13 13 10 17 12 17 17 7 11 14 14 14 20 21 22 21 22 22 23 24 25 24 25 25 26 27 28 27 28 28 29 30 31 30 31 31 115.318 108.7902 108.5388 108.5388 108.7902 106.5141 116.1484 115.4006 114.4297 121.4912 119.1685 121.5301 121.7632 116.703 114.4751 116.1832 118.0816 119.2654 118.328 117.7661 116.3592 113.8255 119.3061 118.7953 116.183 118.0817 114.4752 119.2658 118.3277 116.703 121.7632 121.5301 115.401 119.1683 116.148 114.4297 121.4914 116.3591 117.7661 113.8255 118.7953 119.3062 112.491 109.8577 110.6669 107.6828 108.2092 107.7723 110.0803 111.8213 110.7484 108.1758 107.4701 108.4046 112.491 109.8578 110.6668 107.6828 108.2091 107.7723 111.8214 110.7483 110.0804 108.4046 108.1758 107.4701 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 D95 D96 D97 D98 D99 D100 D101 D102 12 12 12 18 18 18 19 19 19 8 8 8 18 18 18 19 19 19 8 8 9 9 15 15 6 6 15 15 6 6 15 15 6 6 6 8 8 8 9 9 9 2 2 2 5 5 5 4 4 6 6 4 4 6 6 1 1 16 16 1 1 1 5 5 5 9 9 9 3 3 5 5 8 8 9 9 9 13 13 13 10 10 17 17 7 7 7 10 10 10 12 12 12 1 1 1 7 7 7 11 11 11 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 8 8 8 8 8 8 8 8 8 12 12 12 12 12 12 12 12 12 6 6 6 6 6 6 8 8 8 8 9 9 9 9 15 15 15 15 15 15 15 15 15 7 7 7 7 7 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-30.6903 89.2481 -151.8648 178.0236 -2.6651 33.8467 -146.842 -35.5731 143.7382 -32.1789 34.3324 -176.1082 148.508 -144.9806 4.5788 1.0645 146.0536 -146.1866 -1.1975 29.3071 150.329 -90.9665 171.7823 -67.1958 51.5087 -40.4495 80.5724 -160.7231 -173.4921 -53.5538 65.3333 -30.6894 89.2488 -151.864 40.2162 160.1544 -80.9584 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00119 0.00122 0.00172 0.00172 0.00503 0.00526 0.00557 0.01468 0.01723 0.01762 0.02045 0.02071 0.02290 0.02294 0.03233 0.03288 0.03671 0.03834 0.04179 0.04199 0.04229 0.04234 0.04272 0.04283 0.04387 0.04389 0.05232 0.05600 0.06451 0.06606 0.06889 0.07295 0.07398 0.09241 0.09957 0.10709 0.11006 0.11542 0.11944 0.11946 0.12279 0.12286 0.13704 0.14168 0.14314 0.14587 0.14759 0.14894 0.14955 0.15409 0.16174 0.16703 0.18642 0.20703 0.21438 0.22116 0.22754 0.25477 0.25980 0.26482 0.27764 0.29166 0.31638 0.31703 0.32642 0.33044 0.33243 0.33397 0.33812 0.33974 0.34237 0.34322 0.34393 0.34571 0.34586 0.34648 0.34715 0.35015 0.35049 0.35230 0.35242 0.35819 0.35873 0.36110 0.36135 0.86458 0.87337 Angle between quadratic step and forces= 74.43 degrees. 1 2 0.00028079 0.00000007 0.00000007 0.00000001 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 R34 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 A64 A65 A66 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 D95 D96 D97 D98 D99 D100 D101 D102 2.85451 2.85451 2.08567 2.08567 2.29907 2.06562 2.06562 2.82324 2.86938 2.89979 2.84299 2.79448 2.89979 2.84923 2.84923 2.84767 2.79448 2.82324 2.29907 2.86938 2.84299 2.84767 2.07395 2.08125 2.08204 2.07813 2.07344 2.07984 2.07395 2.08125 2.08204 2.07344 2.07984 2.07813 2.01268 1.89875 1.89436 1.89436 1.89875 1.85902 2.02717 2.01412 1.99718 2.12042 2.07988 2.12110 2.12517 2.03685 1.99797 2.02778 2.06091 2.08157 2.06521 2.05541 2.03085 1.98663 2.08228 2.07337 2.02778 2.06091 1.99797 2.08158 2.06521 2.03685 2.12517 2.12110 2.01413 2.07988 2.02717 1.99717 2.12043 2.03085 2.05541 1.98663 2.07337 2.08229 1.96334 1.91738 1.93150 1.87942 1.88861 1.88098 1.92126 1.95165 1.93292 1.88802 1.87571 1.89202 1.96334 1.91738 1.93150 1.87942 1.88861 1.88098 1.95165 1.93292 1.92127 1.89202 1.88802 1.87571 -0.61410 0.59722 3.10616 1.51824 2.72955 -1.04468 -2.74879 -1.53747 0.97148 0.59722 -0.61410 3.10616 -1.53747 -2.74879 0.97147 2.72956 1.51824 -1.04468 -2.53036 0.59919 2.59198 -0.56165 0.07994 -3.07369 0.01859 2.54913 -2.55143 -0.02090 -2.52581 -0.01975 -0.04524 2.46082 0.89897 2.99814 -1.17281 -2.80517 -0.70600 1.40623 -1.58768 0.51148 2.62372 -0.04654 -2.56290 2.50868 3.10712 0.59076 -0.62085 -2.52583 -0.04525 -0.01977 2.46081 2.54450 0.06810 0.01040 -2.46599 2.54450 0.01041 0.06810 -2.46599 -3.02803 -0.93471 1.14027 0.70189 2.79521 -1.41300 -0.53565 1.55767 -2.65054 3.10710 -0.04651 0.59074 -2.56288 -0.62087 2.50870 -0.56163 0.59921 -3.07367 2.59195 -2.53039 0.07992 0.01858 2.54912 -2.55144 -0.02090 0.51150 2.62374 -1.58766 2.99817 -1.17279 0.89900 -0.70598 1.40625 -2.80515 -3.02801 -0.93469 1.14028 -0.53563 1.55769 -2.65053 0.70190 2.79522 -1.41299 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00000 -0.00000 -0.00001 -0.00000 -0.00000 -0.00000 -0.00000 -0.00001 -0.00000 -0.00001 -0.00000 -0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00001 -0.00001 -0.00000 0.00001 -0.00001 -0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00000 0.00000 -0.00000 0.00001 -0.00001 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 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 -0.00000 0.00000 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 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00008 0.00003 -0.00010 -0.00002 0.00000 -0.00010 0.00001 0.00001 -0.00000 0.00000 -0.00008 0.00000 0.00003 -0.00002 -0.00000 0.00002 0.00000 0.00001 0.00001 0.00001 -0.00000 0.00002 0.00000 0.00001 0.00001 -0.00000 0.00001 -0.00000 0.00004 -0.00003 -0.00003 0.00004 -0.00003 -0.00007 0.00005 0.00003 -0.00003 -0.00001 0.00005 -0.00004 -0.00001 0.00004 -0.00003 -0.00011 0.00015 -0.00009 -0.00001 -0.00001 -0.00000 -0.00002 0.00007 -0.00002 -0.00011 0.00004 0.00014 -0.00008 -0.00001 -0.00004 0.00005 0.00005 -0.00001 -0.00007 0.00003 -0.00003 -0.00001 -0.00001 -0.00000 0.00008 -0.00002 0.00000 0.00000 0.00000 -0.00002 -0.00001 0.00002 0.00005 0.00001 -0.00003 -0.00006 0.00005 -0.00000 0.00000 0.00000 0.00000 -0.00003 -0.00001 0.00002 0.00000 -0.00003 0.00004 -0.00000 -0.00006 0.00005 -0.00000 -0.00007 0.00005 -0.00001 -0.00007 0.00005 -0.00003 -0.00010 0.00002 -0.00007 -0.00000 0.00006 -0.00010 -0.00003 0.00002 -0.00007 -0.00001 0.00005 0.00042 0.00035 0.00040 0.00033 0.00030 0.00022 -0.00013 -0.00018 -0.00001 -0.00007 -0.00022 0.00005 -0.00009 0.00018 0.00080 0.00076 0.00074 0.00066 0.00062 0.00060 0.00067 0.00063 0.00061 -0.00019 -0.00044 -0.00049 -0.00012 -0.00037 -0.00042 -0.00021 -0.00008 0.00007 0.00019 -0.00000 -0.00010 0.00026 0.00016 -0.00001 0.00025 -0.00010 0.00015 0.00042 0.00039 0.00042 0.00047 0.00045 0.00048 0.00051 0.00048 0.00052 -0.00011 -0.00022 -0.00035 -0.00047 -0.00040 -0.00052 0.00031 0.00033 0.00020 0.00043 0.00044 0.00032 -0.00012 -0.00017 -0.00001 -0.00006 0.00060 0.00058 0.00065 0.00073 0.00071 0.00077 0.00059 0.00057 0.00064 0.00040 0.00037 0.00040 0.00049 0.00047 0.00050 0.00045 0.00043 0.00046 0.00002 0.00002 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00008 0.00003 -0.00010 -0.00002 0.00000 -0.00010 0.00001 0.00001 -0.00000 0.00000 -0.00008 0.00000 0.00003 -0.00002 -0.00000 0.00002 0.00000 0.00001 0.00001 0.00001 -0.00000 0.00002 0.00000 0.00001 0.00001 -0.00000 0.00001 -0.00000 0.00004 -0.00003 -0.00003 0.00004 -0.00003 -0.00007 0.00005 0.00003 -0.00003 -0.00001 0.00005 -0.00004 -0.00001 0.00004 -0.00003 -0.00011 0.00015 -0.00009 -0.00001 -0.00001 -0.00000 -0.00002 0.00007 -0.00002 -0.00011 0.00004 0.00014 -0.00008 -0.00001 -0.00004 0.00005 0.00005 -0.00001 -0.00007 0.00003 -0.00003 -0.00001 -0.00001 -0.00000 0.00008 -0.00002 0.00000 0.00000 0.00000 -0.00002 -0.00001 0.00002 0.00005 0.00001 -0.00003 -0.00006 0.00005 -0.00000 0.00000 0.00000 0.00000 -0.00003 -0.00001 0.00002 0.00000 -0.00003 0.00004 -0.00000 -0.00006 0.00005 -0.00000 -0.00007 0.00005 -0.00001 -0.00007 0.00005 -0.00003 -0.00010 0.00002 -0.00007 -0.00000 0.00006 -0.00010 -0.00003 0.00002 -0.00007 -0.00001 0.00005 0.00042 0.00035 0.00040 0.00033 0.00030 0.00022 -0.00013 -0.00018 -0.00001 -0.00007 -0.00022 0.00005 -0.00009 0.00018 0.00080 0.00076 0.00074 0.00066 0.00062 0.00060 0.00067 0.00063 0.00061 -0.00019 -0.00044 -0.00049 -0.00012 -0.00037 -0.00042 -0.00021 -0.00008 0.00007 0.00019 0.00000 -0.00010 0.00026 0.00016 -0.00001 0.00025 -0.00010 0.00015 0.00042 0.00039 0.00042 0.00047 0.00045 0.00048 0.00051 0.00048 0.00052 -0.00011 -0.00022 -0.00035 -0.00047 -0.00040 -0.00052 0.00031 0.00033 0.00020 0.00043 0.00044 0.00032 -0.00012 -0.00017 -0.00001 -0.00006 0.00060 0.00058 0.00065 0.00073 0.00071 0.00077 0.00059 0.00057 0.00064 0.00040 0.00037 0.00040 0.00049 0.00047 0.00050 0.00045 0.00043 0.00046 2.85453 2.85453 2.08568 2.08568 2.29907 2.06563 2.06563 2.82316 2.86940 2.89969 2.84298 2.79448 2.89969 2.84924 2.84924 2.84767 2.79448 2.82316 2.29907 2.86940 2.84298 2.84767 2.07397 2.08125 2.08205 2.07814 2.07345 2.07984 2.07397 2.08125 2.08205 2.07345 2.07984 2.07814 2.01268 1.89879 1.89433 1.89433 1.89879 1.85900 2.02710 2.01417 1.99721 2.12039 2.07987 2.12115 2.12513 2.03684 1.99801 2.02775 2.06080 2.08172 2.06512 2.05539 2.03084 1.98663 2.08227 2.07344 2.02775 2.06080 1.99801 2.08172 2.06512 2.03684 2.12513 2.12115 2.01417 2.07987 2.02710 1.99721 2.12039 2.03084 2.05539 1.98663 2.07344 2.08227 1.96334 1.91738 1.93150 1.87939 1.88860 1.88101 1.92131 1.95165 1.93289 1.88796 1.87575 1.89202 1.96334 1.91738 1.93150 1.87939 1.88860 1.88101 1.95165 1.93289 1.92131 1.89202 1.88796 1.87575 -0.61410 0.59715 3.10622 1.51823 2.72948 -1.04463 -2.74882 -1.53757 0.97150 0.59715 -0.61410 3.10622 -1.53757 -2.74882 0.97150 2.72948 1.51823 -1.04463 -2.52994 0.59954 2.59238 -0.56132 0.08024 -3.07346 0.01846 2.54895 -2.55144 -0.02096 -2.52603 -0.01970 -0.04533 2.46100 0.89978 2.99890 -1.17207 -2.80451 -0.70538 1.40683 -1.58701 0.51211 2.62432 -0.04674 -2.56334 2.50818 3.10699 0.59039 -0.62127 -2.52603 -0.04533 -0.01970 2.46100 2.54450 0.06800 0.01066 -2.46583 2.54450 0.01066 0.06800 -2.46583 -3.02761 -0.93431 1.14069 0.70236 2.79566 -1.41252 -0.53514 1.55816 -2.65002 3.10699 -0.04674 0.59039 -2.56334 -0.62127 2.50818 -0.56132 0.59954 -3.07346 2.59238 -2.52994 0.08024 0.01846 2.54895 -2.55144 -0.02096 0.51211 2.62432 -1.58702 2.99890 -1.17208 0.89977 -0.70539 1.40682 -2.80451 -3.02761 -0.93432 1.14069 -0.53514 1.55815 -2.65003 0.70236 2.79565 -1.41253 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000014 0.000003 0.001197 0.000281 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -2.527582e-08 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 R34 1 1 1 1 2 3 4 5 5 5 5 6 7 7 8 8 9 10 10 11 11 12 14 14 14 15 15 15 16 16 16 17 17 17 8 12 18 19 6 9 7 6 8 9 15 7 11 12 9 16 10 11 13 12 17 14 20 21 22 23 24 25 26 27 28 29 30 31 1.5105 1.5105 1.1037 1.1037 1.2166 1.0931 1.0931 1.494 1.5184 1.5345 1.5044 1.4788 1.5345 1.5077 1.5077 1.5069 1.4788 1.494 1.2166 1.5184 1.5044 1.5069 1.0975 1.1013 1.1018 1.0997 1.0972 1.1006 1.0975 1.1013 1.1018 1.0972 1.1006 1.0997 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A64 A65 A66 8 8 8 12 12 18 6 6 6 8 9 2 2 5 4 4 4 6 6 1 1 1 5 9 3 3 3 5 8 9 9 11 7 7 10 10 12 1 1 1 7 11 12 12 12 20 20 21 5 5 5 23 23 24 8 8 8 26 26 27 11 11 11 29 29 30 1 1 1 1 1 1 5 5 5 5 5 6 6 6 7 7 7 7 7 8 8 8 8 8 9 9 9 9 9 10 10 10 11 11 11 11 11 12 12 12 12 12 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 12 18 19 18 19 19 8 9 15 15 15 5 7 7 6 11 12 11 12 5 9 16 16 16 5 8 10 10 10 11 13 13 10 17 12 17 17 7 11 14 14 14 20 21 22 21 22 22 23 24 25 24 25 25 26 27 28 27 28 28 29 30 31 30 31 31 115.318 108.7902 108.5388 108.5388 108.7902 106.5141 116.1484 115.4006 114.4297 121.4912 119.1685 121.5301 121.7632 116.703 114.4751 116.1832 118.0816 119.2654 118.328 117.7661 116.3592 113.8255 119.3061 118.7953 116.183 118.0817 114.4752 119.2658 118.3277 116.703 121.7632 121.5301 115.401 119.1683 116.148 114.4297 121.4914 116.3591 117.7661 113.8255 118.7953 119.3062 112.491 109.8577 110.6669 107.6828 108.2092 107.7723 110.0803 111.8213 110.7484 108.1758 107.4701 108.4046 112.491 109.8578 110.6668 107.6828 108.2091 107.7723 111.8214 110.7483 110.0804 108.4046 108.1758 107.4701 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D94 D95 D96 D97 D98 D99 D100 D101 12 12 12 18 18 18 19 19 19 8 8 8 18 18 18 19 19 19 8 8 9 9 15 15 6 6 15 15 6 6 15 15 6 6 6 8 8 8 9 9 9 2 2 2 5 5 5 4 4 6 6 4 4 6 6 1 1 16 16 1 1 1 5 5 5 9 9 9 3 3 5 5 8 8 9 9 9 13 13 13 10 10 17 17 7 7 7 10 10 10 12 12 12 1 1 1 7 7 7 11 11 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 8 8 8 8 8 8 8 8 8 12 12 12 12 12 12 12 12 12 6 6 6 6 6 6 8 8 8 8 9 9 9 9 15 15 15 15 15 15 15 15 15 7 7 7 7 7 7 11 11 11 11 12 12 12 12 9 9 9 9 16 16 16 16 16 16 16 16 16 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 17 17 17 17 17 17 17 17 17 14 14 14 14 14 14 14 14 5 9 16 5 9 16 5 9 16 7 11 14 7 11 14 7 11 14 2 7 2 7 2 7 1 16 1 16 3 10 3 10 23 24 25 23 24 25 23 24 25 4 11 12 4 11 12 10 17 10 17 1 14 1 14 3 10 3 10 26 27 28 26 27 28 26 27 28 11 13 11 13 11 13 7 12 17 7 12 17 1 14 1 14 29 30 31 29 30 31 29 30 31 20 21 22 20 21 22 20 21 -35.1854 34.218 177.9701 86.9885 156.392 -59.856 -157.4941 -88.0906 55.6614 34.218 -35.1854 177.97 -88.0905 -157.4939 55.6614 156.3921 86.9886 -59.856 -144.9792 34.3312 148.5095 -32.1802 4.5804 -176.1093 1.0651 146.0541 -146.1863 -1.1973 -144.7184 -1.1314 -2.5921 140.9949 51.5072 171.7807 -67.1973 -160.7242 -40.4507 80.5712 -90.9676 29.3059 150.3278 -2.6668 -146.8434 143.7367 178.0246 33.848 -35.5718 -144.7192 -2.5927 -1.1326 140.9939 145.7889 3.9019 0.596 -141.291 145.7892 0.5965 3.9021 -141.2906 -173.4931 -53.5547 65.3324 40.2153 160.1537 -80.9592 -30.6903 89.2481 -151.8648 178.0236 -2.6651 33.8467 -146.842 -35.5731 143.7382 -32.1789 34.3324 -176.1082 148.508 -144.9806 4.5788 1.0645 146.0536 -146.1866 -1.1975 29.3071 150.329 -90.9665 171.7823 -67.1958 51.5087 -40.4495 80.5724 -160.7231 -173.4921 -53.5538 65.3333 -30.6894 89.2488 -151.864 40.2162 160.1544 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 1068.6642749050 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) -0.0348206217 PCM SMD-Coulomb. Total charges None Matrix inversion TetraHydroFuran 7.425700 1.974025 0.000000 3.969575 0.000000 3.488979 4.405810 0.000000 3.488977 2.572809 5.004048 0.000000 2.593131 2.369217 2.242709 3.492932 0.000000 2.880625 1.216615 3.465255 2.172776 1.493992 0.000000 2.564653 2.358187 3.972740 1.093081 2.530678 1.478774 0.000000 1.510541 3.617281 2.240476 4.003736 1.518409 2.556759 2.936800 0.000000 2.564653 3.636440 1.093081 3.972741 1.534504 2.559972 2.915610 1.507745 0.000000 2.880617 4.011507 2.172777 3.465264 2.600020 2.898988 2.559977 2.564377 1.478774 0.000000 2.593132 3.662470 3.492933 2.242711 3.002867 2.600016 1.534504 2.978706 2.530678 1.493992 0.000000 1.510541 3.616712 4.003738 2.240474 2.978707 2.564382 1.507745 2.552450 2.936801 2.556754 1.518410 0.000000 3.969578 5.040455 2.572810 4.405811 3.662469 4.011495 3.636439 3.616714 2.358187 1.216615 2.369218 3.617283 0.000000 2.528153 4.699389 5.453250 2.772197 4.435201 3.838896 2.594788 3.895312 4.411367 3.865603 2.610815 1.506923 4.752335 0.000000 3.915306 2.774097 2.770584 4.690145 1.504446 2.520814 3.868391 2.637325 2.620757 3.868814 4.451897 4.455233 4.746476 5.873875 0.000000 2.528153 4.752330 2.772200 5.453247 2.610814 3.865607 4.411366 1.506923 2.594788 3.838890 4.435201 3.895312 4.699392 5.055946 3.042166 0.000000 3.915310 4.746474 4.690144 2.770584 4.451895 3.868804 2.620755 4.455234 3.868391 2.520814 1.504446 2.637328 2.774095 3.042174 5.846993 5.873877 0.000000 1.103687 4.070342 4.342472 3.787755 3.061354 3.199928 3.038309 2.138658 3.454337 3.920092 3.478040 2.135415 5.048109 2.733072 4.170901 2.769453 4.751558 0.000000 1.103687 5.048106 3.787760 4.342471 3.478041 3.920098 3.454337 2.135416 3.038311 3.199918 3.061356 2.138658 4.070350 2.769453 4.751555 2.733072 4.170908 1.768829 0.000000 3.486831 4.853240 6.062875 2.509549 5.003099 4.143307 2.740103 4.719745 5.009836 4.243375 2.803515 2.177292 5.020655 1.097488 6.431015 5.997023 2.759247 3.718925 3.800513 0.000000 2.736410 4.809990 6.014092 3.193546 4.717828 4.100529 3.095306 4.155675 4.966302 4.687325 3.506158 2.147393 5.678208 1.101348 6.038161 5.143778 4.089321 2.477827 3.059292 1.775312 0.000000 2.839537 5.663056 5.695962 3.764788 5.056377 4.697350 3.476471 4.251480 4.746356 4.116846 3.057973 2.157929 4.829302 1.101770 6.520690 5.255358 3.293653 3.157358 2.631455 1.781595 1.779783 0.000000 4.726252 2.661987 3.207394 4.786477 2.146800 2.723527 4.113305 3.524842 3.134527 4.144838 4.729435 4.990915 4.890973 6.414917 1.099697 4.092933 5.979699 5.047469 5.600103 6.819644 6.653901 7.128410 0.000000 4.292425 3.856716 2.487948 5.598233 2.166660 3.468741 4.683998 2.833076 2.743930 4.145612 5.002738 5.051976 4.862317 6.496432 1.097216 2.779109 6.399866 4.618896 4.937381 7.144265 6.698008 7.006654 1.779320 0.000000 4.171809 2.826264 3.757476 4.962200 2.155894 2.852315 4.244766 3.085758 3.497510 4.729884 5.085389 4.802743 5.708823 6.090649 1.100606 3.278531 6.511064 4.133922 5.069248 6.676488 6.056721 6.805032 1.774084 1.782627 0.000000 3.486832 5.020641 2.509558 6.062870 2.803508 4.243370 5.009833 2.177292 2.740107 4.143309 5.003102 4.719746 4.853252 5.997024 2.759229 1.097488 6.431020 3.800510 3.718931 6.877744 6.148994 6.222900 3.740699 2.125140 3.116174 0.000000 2.736418 5.678206 3.193540 6.014094 3.506156 4.687332 4.966305 2.147394 3.095301 4.100516 4.717830 4.155681 4.809990 5.143788 4.089311 1.101348 6.038167 3.059304 2.477836 6.149004 5.277563 5.109144 5.103798 3.743369 4.379620 1.775313 0.000000 2.839529 4.829300 3.764794 5.695956 3.057976 4.116856 4.746353 2.157928 3.476472 4.697343 5.056374 4.251474 5.663058 5.255348 3.293654 1.101770 6.520687 2.631445 3.157347 6.222888 5.109125 5.536680 4.392633 3.167345 3.151106 1.781595 1.779783 0.000000 4.292424 4.862323 5.598234 2.487956 5.002740 4.145611 2.743933 5.051976 4.683999 3.468743 2.166661 2.833075 3.856716 2.779108 6.399872 6.496431 1.097216 4.937380 4.618895 2.125150 3.743376 3.167330 6.520282 7.072463 6.932238 7.144268 6.698010 7.006649 0.000000 4.171819 5.708821 4.962193 3.757481 5.085386 4.729876 3.497511 4.802744 4.244760 2.852301 2.155892 3.085768 2.826250 3.278553 6.511061 6.090653 1.100606 5.069260 4.133936 3.116211 4.379641 3.151121 6.739362 6.932228 7.211095 6.676494 6.056728 6.805031 1.782627 0.000000 4.726256 4.890961 4.786481 3.207384 4.729430 4.144817 3.134517 4.990917 4.113308 2.723538 2.146802 3.524842 2.661996 4.092937 5.979696 6.414920 1.099697 5.600103 5.047479 3.740710 5.103804 4.392632 5.923761 6.520275 6.739362 6.819651 6.653909 7.128408 1.779320 1.774084 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:14,16,17,15,1,7,9,6,10,12,8,11,5,2,13/E:(1,2)(3,4)(6,7)(8,9)(10,11)(12,13)(14,15)/CRV:8.3,9.3,14.1,15.1/rA:31CO1HHCC3CCCC3CCO1CCCCHHHHHHHHHHHHHH/rB:;;;;s2s5;s4s6;s1s5;s3s5s8;s9;s7s10;s1s7s11;s10;s12;s5;s8;s11;s1;s1;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.8670425 0.5884209 0.5659890 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 -654.290566660136 -654.290566660 1 6.475509245490e+02 -3.656575149640e+03 1.286111867591e+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. 9274 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=908438552. 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= 1.10D+02 5.65D+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= 1.35D+01 6.82D-01. 93 vectors produced by pass 2 Test12= 1.35D-14 1.04D-09 XBig12= 1.29D-01 3.55D-02. 93 vectors produced by pass 3 Test12= 1.35D-14 1.04D-09 XBig12= 3.58D-04 2.23D-03. 93 vectors produced by pass 4 Test12= 1.35D-14 1.04D-09 XBig12= 6.56D-07 8.24D-05. 66 vectors produced by pass 5 Test12= 1.35D-14 1.04D-09 XBig12= 6.85D-10 2.52D-06. 19 vectors produced by pass 6 Test12= 1.35D-14 1.04D-09 XBig12= 7.17D-13 8.86D-08. 3 vectors produced by pass 7 Test12= 1.35D-14 1.04D-09 XBig12= 7.22D-16 2.56D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 553 with 96 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 172.17 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 182.602 -5.042 168.973 -0.000 0.000 164.934 182.660 -17.448 208.910 -0.000 0.000 185.952 (Enter /cm/shared/apps/spack/cpu/opt/spack/linux-centos8-zen/gcc-8.3.1/gaussian-16.C.01-po5bqktfeugvmjyga3v7eigbecnokxng/g16/l716.exe) PT3391.700S Mon Nov 7 22:47:28 2022 -19.19095 -19.19094 -10.31537 -10.31527 -10.26692 -10.26689 -10.25870 -10.25868 -10.24847 -10.24844 -10.23903 -10.22851 -10.22850 -10.22472 -10.22472 -1.05497 -1.05139 -0.94532 -0.89354 -0.78548 -0.75232 -0.74089 -0.72841 -0.70453 -0.68110 -0.63808 -0.61464 -0.57918 -0.53628 -0.51920 -0.49687 -0.48592 -0.46673 -0.45143 -0.44296 -0.43570 -0.43482 -0.43180 -0.43119 -0.41145 -0.40860 -0.40092 -0.39723 -0.39389 -0.39303 -0.38841 -0.38319 -0.37339 -0.34324 -0.31664 -0.30836 -0.29287 -0.28474 -0.26347 -0.24614 -0.02611 0.01296 0.07070 0.08164 0.09565 0.10762 0.10995 0.11768 0.12174 0.13471 0.13586 0.14176 0.14756 0.15267 0.16358 0.17796 0.19366 0.19960 0.20163 0.20565 0.21055 0.21417 0.21839 0.24048 0.25108 0.26072 0.27026 0.27682 0.30148 0.30799 0.31861 0.32854 0.33587 0.34525 0.38331 0.40005 0.41024 0.41431 0.43409 0.44254 0.46311 0.48200 0.49259 0.49318 0.50978 0.51647 0.55520 0.55575 0.56649 0.57843 0.60128 0.60736 0.61919 0.63814 0.64290 0.64949 0.64956 0.65743 0.65778 0.65884 0.66207 0.66967 0.67030 0.67543 0.67881 0.68608 0.68802 0.69203 0.69291 0.70573 0.70723 0.71383 0.72012 0.72781 0.73205 0.73218 0.73601 0.73731 0.75497 0.76234 0.77088 0.77222 0.78797 0.80418 0.80717 0.82787 0.84028 0.84920 0.86703 0.91447 0.92824 0.93110 0.95097 0.97978 0.99580 1.00509 1.01066 1.09179 1.09571 1.11210 1.13503 1.14306 1.14726 1.15762 1.18251 1.21514 1.23416 1.25598 1.26449 1.29951 1.32596 1.41808 1.44455 1.45159 1.45429 1.47152 1.48941 1.51558 1.52107 1.55238 1.55636 1.56202 1.56708 1.57384 1.58128 1.60378 1.61553 1.62151 1.65084 1.65589 1.65755 1.67624 1.69706 1.70778 1.72034 1.73721 1.74864 1.76818 1.76949 1.79160 1.80419 1.80944 1.81190 1.82518 1.82522 1.83889 1.84241 1.85007 1.85834 1.87094 1.88396 1.89309 1.89579 1.91924 1.92023 1.92517 1.93512 1.94300 1.95144 1.97126 1.97586 2.00871 2.01458 2.02518 2.04305 2.08669 2.08917 2.10279 2.11025 2.12113 2.13185 2.13461 2.16308 2.18303 2.18703 2.21726 2.24758 2.26545 2.30303 2.33253 2.35358 2.36947 2.38110 2.38730 2.40068 2.41722 2.43098 2.44771 2.46463 2.47118 2.48030 2.50064 2.51942 2.53284 2.53600 2.54777 2.58822 2.58992 2.61656 2.62315 2.66218 2.67172 2.67397 2.73107 2.73864 2.74728 2.78700 2.79099 2.79420 2.80901 2.81504 2.83000 2.86377 2.88447 2.91402 2.92497 2.94690 2.97283 2.98046 2.98257 3.00480 3.01223 3.01255 3.04231 3.04367 3.05179 3.07503 3.14586 3.19200 3.21891 3.21910 3.41660 3.48112 3.64220 3.66229 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 O H H C C C C C C C C O C C C C H H H H H H H H H H H H H H 0.339059 -0.240700 0.054157 0.054158 -0.369288 0.359836 -0.116294 -0.353379 -0.116296 0.359836 -0.369290 -0.353379 -0.240700 0.065209 0.071837 0.065209 0.071838 0.051619 0.051619 0.047829 0.055078 0.055537 0.052379 0.044081 0.052571 0.047829 0.055078 0.055536 0.044080 0.052571 0.052379 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 5 6 7 8 9 10 11 12 13 14 15 16 17 C O C C C C C C C C O C C C C 0.442298 -0.240700 -0.369288 0.359836 -0.062136 -0.353379 -0.062138 0.359836 -0.369290 -0.353379 -0.240700 0.223652 0.220869 0.223652 0.220868 0.00000 2.66755460e-06 -2.94032914e-05 1.85548956e+00 1.82601629e+02 -5.04223643e+00 1.68973472e+02 -5.07706660e-05 1.16228512e-05 1.64933896e+02 -0.0006 -0.0003 0.0007 5.5263 11.4949 13.9130 96.3760 121.5053 138.6911 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 96.3760 121.5044 138.6909 151.1667 151.4779 184.0988 186.3635 227.3258 247.7294 259.4600 290.0473 329.9766 333.3840 355.0688 392.0095 413.7203 414.2190 471.8071 484.2324 496.2308 551.1420 564.4111 606.8865 649.3584 702.5244 728.2206 736.8810 824.8222 824.8863 880.5902 917.6155 934.6574 947.7329 966.5081 991.0459 995.6057 1006.4891 1009.5632 1057.7388 1088.5626 1088.6160 1113.6398 1129.9804 1132.3119 1192.6556 1197.7396 1220.1534 1226.2819 1251.0175 1287.1931 1307.7999 1361.8465 1371.9603 1381.2129 1397.6478 1398.8512 1411.3827 1424.6247 1434.8925 1436.9859 1439.8097 1439.9380 1442.7038 1446.8371 1452.2329 1454.7894 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