Gaussian 16 GINC-EXP-1-11 WTGUO Title Card Required ES64L-G16RevC.01 26-Jan-2023 Gaussian 16 3-Jul-2019 ES64L-G16RevC.01 30 30 55 55 285 (5D, 7F) def2SVP 84 84 C1[X(C13H15O2)] C1[X(C13H15O2)] RPBE1PBE def2SVP FTS #p opt=(ts,noeigen,calcfc) freq scrf=(smd,solvent=thf) def2svp em=gd3bj pbe1pbe 188.13789999999995 -1 1 AuxInfo=1/0/N:16,17,14,15,11,12,8,10,13,7,1,6,9,3,4/CRV:5.3,6.3,7.3,10.3,11.3,14.1,15.1/rA:30C3HO1O1HCC3C3CCC3C3CCCCCHHHHHHHHHHHHH/rB:;;s1;;;s3s6;s7;s1s6;s5s6s9;s10;s11;s1s2s8s12;s6;s9;s12;s8;s11;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g16 Output=7_anion_to6.log nprocshared=16 mem=32GB #p opt=(ts,noeigen,calcfc) freq scrf=(smd,solvent=thf) def2svp em=gd3b 1/5=1,10=4,11=1,18=20,26=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=2,72=20,74=-13,124=41,140=1/1,2,3 4//1 5/5=2,38=5,53=20/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1,13=1/2 6/7=2,8=2,9=2,10=2,28=1/1 7/10=1,25=1/1,2,3,16 1/5=1,10=4,11=1,18=20,26=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 1/5=1,11=1,18=20,26=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 12 1 16 16 1 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 12.0000000 1.0078250 15.9949146 15.9949146 1.0078250 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 1 0 0 1 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 -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 1 1 1 2 3 5 6 6 6 6 7 8 8 9 9 10 11 11 12 12 14 14 14 15 15 15 16 16 16 17 17 17 4 9 13 13 7 10 7 9 10 14 8 13 17 10 15 11 12 18 13 16 19 20 21 22 23 24 25 26 27 28 29 30 1.2215 1.478 1.49 1.0979 1.2609 1.0959 1.5008 1.5356 1.5652 1.5058 1.43 1.4776 1.4965 1.5241 1.5045 1.4574 1.4014 1.0955 1.4578 1.5004 1.099 1.0993 1.1031 1.098 1.1011 1.1022 1.1044 1.1008 1.0998 1.1016 1.1059 1.108 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 4 4 9 7 7 7 9 10 3 3 6 7 7 13 1 1 1 6 10 5 5 5 6 9 10 10 12 11 11 13 1 1 1 2 2 8 6 6 6 19 19 20 9 9 9 22 22 23 12 12 12 25 25 26 8 8 8 28 28 29 1 1 1 6 6 6 6 6 7 7 7 8 8 8 9 9 9 9 9 10 10 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 9 13 13 9 10 14 14 14 6 8 8 13 17 17 6 10 15 15 15 6 9 11 11 11 12 18 18 13 16 16 2 8 12 8 12 12 19 20 21 20 21 21 22 23 24 23 24 24 25 26 27 26 27 27 28 29 30 29 30 30 122.8076 122.4771 114.7036 120.1574 117.1754 113.9778 118.1644 117.6678 118.5487 125.3816 115.838 120.9463 117.1365 120.1009 114.801 113.3096 114.8561 120.9743 121.0031 112.6148 113.539 117.86 119.6773 120.4617 115.911 117.8105 119.6821 120.6829 120.2035 117.3062 111.1308 115.8533 116.0256 114.9534 116.0127 79.78 108.2071 112.7109 111.6004 109.1571 106.8543 108.1272 112.0021 110.0175 111.2743 108.0799 108.1469 107.1414 110.5304 111.1444 112.5387 107.9085 106.6504 107.8468 107.3575 112.6963 114.8462 108.8074 106.5264 106.3269 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 4 4 4 13 13 13 4 4 4 9 9 9 9 9 10 10 14 14 7 7 14 14 7 7 14 14 7 7 7 9 9 9 10 10 10 3 3 6 6 7 7 7 17 17 17 7 7 7 13 13 13 1 1 15 15 1 1 1 6 6 6 10 10 10 5 5 6 6 9 9 10 10 18 18 11 11 11 16 16 16 11 11 11 13 13 13 1 1 1 1 1 1 1 1 1 1 1 1 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 12 12 12 12 9 9 9 9 9 9 13 13 13 13 13 13 7 7 7 7 7 7 9 9 9 9 10 10 10 10 14 14 14 14 14 14 14 14 14 8 8 8 8 13 13 13 13 13 13 17 17 17 17 17 17 10 10 10 10 15 15 15 15 15 15 15 15 15 11 11 11 11 11 11 12 12 12 12 13 13 13 13 13 13 16 16 16 16 16 16 6 10 15 6 10 15 2 8 12 2 8 12 3 8 3 8 3 8 1 15 1 15 5 11 5 11 19 20 21 19 20 21 19 20 21 13 17 13 17 1 2 12 1 2 12 28 29 30 28 29 30 5 11 5 11 22 23 24 22 23 24 22 23 24 12 18 12 18 12 18 13 16 13 16 1 2 8 1 2 8 25 26 27 25 26 27 147.3967 -144.4832 0.3741 -33.8182 34.302 179.1592 -0.8205 -134.4406 134.574 -179.6101 46.7697 -44.2157 -160.4945 24.7364 131.4526 -43.3165 -11.6391 173.5918 -1.2377 143.5905 -148.8236 -3.9954 -144.6301 0.4599 -2.9137 142.1763 42.6914 163.4989 -74.5993 -167.7899 -46.9824 74.9195 -100.2077 20.5998 142.5016 173.2996 8.6325 -12.3374 -177.0044 -22.9135 -154.7735 91.1703 141.3032 9.4431 -104.6131 7.1652 126.9568 -111.0745 -157.6379 -37.8463 84.1224 150.0471 2.0996 7.5893 -140.3582 -171.931 -51.7025 66.8832 43.2587 163.4872 -77.9271 -30.0096 90.2188 -151.1955 -177.2692 31.2479 39.4253 -112.0577 -30.6583 177.8587 21.4674 -174.2518 172.3859 -23.3332 15.3132 148.5241 -98.5822 -149.4086 -16.1977 96.6961 -94.9243 24.8703 145.9531 69.8742 -170.3311 -49.2484 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 0.10000e-02 0.10000e-05 F 300 A 285 A 480 300 1050.9681809537 30 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. saddle point Step number 13 out of a maximum of 180 All quantities printed in internal units (Hartrees-Bohrs-Radians) -0.01469 0.00050 0.00091 0.00109 0.00161 0.00472 0.00788 0.00943 0.01605 0.01744 0.02032 0.02063 0.02230 0.02606 0.03097 0.03316 0.03569 0.04013 0.04148 0.04232 0.04291 0.04304 0.05307 0.05444 0.05471 0.05609 0.05790 0.06104 0.06555 0.08991 0.09482 0.10433 0.10671 0.11297 0.11705 0.11732 0.11993 0.12203 0.13571 0.13948 0.14198 0.14313 0.14601 0.14685 0.14924 0.15175 0.16384 0.16666 0.18364 0.18876 0.20389 0.21423 0.22040 0.22928 0.25459 0.26661 0.30313 0.31372 0.31931 0.32168 0.32691 0.33036 0.33143 0.33515 0.33880 0.33909 0.34107 0.34179 0.34325 0.34492 0.34634 0.34708 0.34811 0.34990 0.35191 0.35297 0.35490 0.35612 0.36093 0.39533 0.40837 0.44206 0.67437 0.84496 8.770631790e-12 0.00000000e+00 Linear search 1 2 0.00021910 0.00000004 0.00000004 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 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 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 2.31379 2.79693 2.79474 2.07067 2.36454 2.07256 2.79140 2.90417 3.01124 2.84392 2.72290 2.86726 2.83825 2.88086 2.84424 2.73811 2.69196 2.07672 2.84671 2.84814 2.07790 2.07804 2.08599 2.07502 2.08023 2.08302 2.08397 2.08244 2.07507 2.08666 2.07807 2.08520 2.13790 2.13513 2.00865 2.09153 2.00743 2.00597 2.06982 2.06555 2.11028 2.12605 2.04342 2.08183 2.03378 2.09610 2.02525 1.97588 1.99727 2.09861 2.10354 1.93422 1.97688 2.06410 2.11096 2.10894 2.00433 2.02284 2.02624 2.07582 2.07825 2.05084 1.96956 2.05208 2.02615 2.02257 2.04287 1.24997 1.89195 1.96498 1.95611 1.89830 1.86670 1.88261 1.95468 1.91602 1.94454 1.88731 1.88854 1.86987 1.91969 1.93516 1.97397 1.87493 1.87514 1.88123 1.92234 1.96072 1.95788 1.88098 1.85250 1.88459 2.61748 -2.44746 0.05368 -0.58177 0.63647 3.13761 -0.07795 -2.50362 2.34964 3.12120 0.69553 -0.73439 -2.78735 0.44162 2.33839 -0.71583 -0.15105 3.07791 0.02386 2.55213 -2.59423 -0.06596 -2.50891 0.02119 -0.04286 2.48725 0.67228 2.77309 -1.38392 -2.96795 -0.86713 1.25904 -1.79433 0.30649 2.43267 2.89348 0.14826 -0.33633 -3.08155 -0.23004 -2.63436 1.69755 2.50084 0.09652 -1.85476 0.81138 2.90837 -1.24788 -1.93041 0.16657 2.29351 2.62538 0.02522 0.16735 -2.43280 -2.99976 -0.90306 1.16538 0.74595 2.84265 -1.37209 -0.54949 1.54721 -2.66753 3.10439 0.66472 0.61788 -1.82180 -0.60472 -3.04440 0.51087 -3.05540 2.94914 -0.61712 0.14118 2.53829 -1.81988 -2.58235 -0.18524 1.73978 -1.19823 0.87299 2.98843 1.52470 -2.68727 -0.57183 0.00000 -0.00000 0.00000 0.00000 -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 -0.00001 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 -0.00001 -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 0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 -0.00004 -0.00000 -0.00000 -0.00000 -0.00001 0.00002 0.00000 0.00001 -0.00001 -0.00000 -0.00001 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00004 -0.00002 -0.00001 -0.00001 -0.00001 0.00001 0.00001 -0.00002 0.00001 -0.00002 0.00001 -0.00003 0.00000 -0.00000 0.00002 0.00001 0.00000 -0.00000 0.00000 -0.00001 -0.00001 -0.00002 -0.00003 -0.00000 -0.00002 0.00001 -0.00001 0.00002 -0.00002 -0.00002 0.00000 0.00005 0.00003 -0.00001 -0.00001 -0.00000 -0.00001 0.00001 0.00001 -0.00002 0.00001 0.00001 -0.00001 -0.00001 0.00001 -0.00001 0.00002 -0.00000 -0.00001 -0.00001 0.00004 -0.00002 -0.00001 0.00000 -0.00001 -0.00001 0.00013 0.00010 0.00011 0.00009 0.00007 0.00007 -0.00006 -0.00005 -0.00010 -0.00003 -0.00001 -0.00006 0.00012 0.00004 0.00008 0.00000 0.00007 -0.00001 -0.00010 -0.00008 -0.00005 -0.00003 -0.00002 -0.00000 -0.00001 0.00000 0.00043 0.00043 0.00043 0.00038 0.00039 0.00038 0.00039 0.00040 0.00039 -0.00004 0.00005 0.00004 0.00013 -0.00006 -0.00004 -0.00007 -0.00014 -0.00012 -0.00015 0.00013 0.00015 0.00012 0.00021 0.00023 0.00020 -0.00003 -0.00001 -0.00003 -0.00001 0.00056 0.00057 0.00055 0.00054 0.00055 0.00053 0.00055 0.00056 0.00054 -0.00003 0.00006 -0.00005 0.00004 -0.00005 0.00004 0.00006 0.00003 -0.00004 -0.00007 -0.00001 -0.00005 -0.00005 0.00003 -0.00001 -0.00001 -0.00034 -0.00034 -0.00035 -0.00037 -0.00037 -0.00038 0.00000 -0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 -0.00004 -0.00000 -0.00000 -0.00000 -0.00001 0.00002 0.00000 0.00001 -0.00001 -0.00000 -0.00001 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00004 -0.00002 -0.00001 -0.00001 -0.00001 0.00001 0.00001 -0.00002 0.00001 -0.00002 0.00001 -0.00003 0.00000 -0.00000 0.00002 0.00001 0.00000 -0.00000 0.00000 -0.00001 -0.00001 -0.00002 -0.00003 -0.00000 -0.00002 0.00001 -0.00001 0.00002 -0.00002 -0.00002 0.00000 0.00005 0.00003 -0.00001 -0.00001 -0.00000 -0.00001 0.00001 0.00001 -0.00002 0.00001 0.00001 -0.00001 -0.00001 0.00001 -0.00001 0.00002 -0.00000 -0.00001 -0.00001 0.00004 -0.00002 -0.00001 0.00000 -0.00001 -0.00001 0.00013 0.00010 0.00011 0.00009 0.00007 0.00007 -0.00006 -0.00005 -0.00010 -0.00003 -0.00001 -0.00006 0.00012 0.00004 0.00008 0.00000 0.00007 -0.00001 -0.00010 -0.00008 -0.00005 -0.00003 -0.00002 -0.00000 -0.00001 0.00000 0.00043 0.00043 0.00043 0.00038 0.00039 0.00038 0.00039 0.00040 0.00039 -0.00004 0.00005 0.00004 0.00013 -0.00006 -0.00004 -0.00007 -0.00014 -0.00012 -0.00015 0.00013 0.00015 0.00012 0.00021 0.00023 0.00020 -0.00003 -0.00001 -0.00003 -0.00001 0.00056 0.00057 0.00055 0.00054 0.00055 0.00053 0.00055 0.00056 0.00054 -0.00003 0.00006 -0.00005 0.00004 -0.00005 0.00004 0.00006 0.00003 -0.00004 -0.00007 -0.00001 -0.00005 -0.00005 0.00003 -0.00001 -0.00001 -0.00034 -0.00034 -0.00035 -0.00037 -0.00037 -0.00038 2.31379 2.79693 2.79475 2.07067 2.36454 2.07256 2.79140 2.90417 3.01120 2.84391 2.72290 2.86725 2.83824 2.88087 2.84425 2.73811 2.69195 2.07672 2.84670 2.84814 2.07790 2.07804 2.08599 2.07503 2.08022 2.08302 2.08397 2.08244 2.07507 2.08666 2.07807 2.08520 2.13790 2.13513 2.00865 2.09153 2.00747 2.00595 2.06982 2.06554 2.11027 2.12606 2.04343 2.08181 2.03378 2.09609 2.02526 1.97586 1.99727 2.09861 2.10357 1.93423 1.97688 2.06410 2.11097 2.10894 2.00432 2.02282 2.02621 2.07582 2.07823 2.05085 1.96955 2.05210 2.02613 2.02255 2.04287 1.25001 1.89197 1.96497 1.95610 1.89830 1.86669 1.88262 1.95469 1.91600 1.94455 1.88732 1.88853 1.86986 1.91971 1.93515 1.97398 1.87493 1.87514 1.88122 1.92238 1.96070 1.95788 1.88099 1.85249 1.88458 2.61761 -2.44736 0.05379 -0.58168 0.63654 3.13769 -0.07802 -2.50366 2.34954 3.12117 0.69552 -0.73446 -2.78723 0.44165 2.33848 -0.71582 -0.15098 3.07791 0.02376 2.55205 -2.59428 -0.06599 -2.50893 0.02119 -0.04286 2.48726 0.67270 2.77353 -1.38349 -2.96757 -0.86674 1.25943 -1.79393 0.30689 2.43306 2.89344 0.14830 -0.33629 -3.08143 -0.23010 -2.63440 1.69748 2.50070 0.09639 -1.85491 0.81151 2.90852 -1.24776 -1.93020 0.16680 2.29371 2.62536 0.02522 0.16733 -2.43281 -2.99920 -0.90249 1.16593 0.74649 2.84320 -1.37155 -0.54894 1.54777 -2.66699 3.10436 0.66477 0.61783 -1.82175 -0.60478 -3.04436 0.51093 -3.05537 2.94911 -0.61719 0.14117 2.53824 -1.81993 -2.58232 -0.18526 1.73976 -1.19857 0.87265 2.98808 1.52433 -2.68764 -0.57221 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000006 0.000001 0.001107 0.000219 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -4.250128e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 1 1 1 2 3 5 6 6 6 6 7 8 8 9 9 10 11 11 12 12 14 14 14 15 15 15 16 16 16 17 17 17 4 9 13 13 7 10 7 9 10 14 8 13 17 10 15 11 12 18 13 16 19 20 21 22 23 24 25 26 27 28 29 30 1.2244 1.4801 1.4789 1.0958 1.2513 1.0968 1.4771 1.5368 1.5935 1.5049 1.4409 1.5173 1.5019 1.5245 1.5051 1.4489 1.4245 1.099 1.5064 1.5072 1.0996 1.0997 1.1039 1.0981 1.1008 1.1023 1.1028 1.102 1.0981 1.1042 1.0997 1.1034 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 4 4 9 7 7 7 9 10 3 3 6 7 7 13 1 1 1 6 10 5 5 5 6 9 10 10 12 11 11 13 1 1 1 2 2 8 6 6 6 19 19 20 9 9 9 22 22 23 12 12 12 25 25 26 8 8 8 28 28 29 1 1 1 6 6 6 6 6 7 7 7 8 8 8 9 9 9 9 9 10 10 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 9 13 13 9 10 14 14 14 6 8 8 13 17 17 6 10 15 15 15 6 9 11 11 11 12 18 18 13 16 16 2 8 12 8 12 12 19 20 21 20 21 21 22 23 24 23 24 24 25 26 27 26 27 27 28 29 30 29 30 30 122.4924 122.3341 115.0874 119.8356 115.0172 114.9334 118.5922 118.3474 120.9101 121.8139 117.0793 119.2798 116.5268 120.0979 116.0384 113.2097 114.4351 120.2415 120.5242 110.8227 113.2669 118.2643 120.9493 120.8336 114.8397 115.9005 116.095 118.9357 119.0749 117.5046 112.8475 117.5755 116.0898 115.8848 117.0478 71.6178 108.4005 112.5853 112.0768 108.7649 106.9541 107.8657 111.9948 109.7799 111.4137 108.1349 108.2052 107.1357 109.9903 110.8764 113.1 107.4257 107.4378 107.7865 110.1417 112.3411 112.1784 107.7725 106.1403 107.979 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 4 4 4 13 13 13 4 4 4 9 9 9 9 9 10 10 14 14 7 7 14 14 7 7 14 14 7 7 7 9 9 9 10 10 10 3 3 6 6 7 7 7 17 17 17 7 7 7 13 13 13 1 1 15 15 1 1 1 6 6 6 10 10 10 5 5 6 6 9 9 10 10 18 18 11 11 11 16 16 16 11 11 11 13 13 1 1 1 1 1 1 1 1 1 1 1 1 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 12 12 12 9 9 9 9 9 9 13 13 13 13 13 13 7 7 7 7 7 7 9 9 9 9 10 10 10 10 14 14 14 14 14 14 14 14 14 8 8 8 8 13 13 13 13 13 13 17 17 17 17 17 17 10 10 10 10 15 15 15 15 15 15 15 15 15 11 11 11 11 11 11 12 12 12 12 13 13 13 13 13 13 16 16 16 16 16 6 10 15 6 10 15 2 8 12 2 8 12 3 8 3 8 3 8 1 15 1 15 5 11 5 11 19 20 21 19 20 21 19 20 21 13 17 13 17 1 2 12 1 2 12 28 29 30 28 29 30 5 11 5 11 22 23 24 22 23 24 22 23 24 12 18 12 18 12 18 13 16 13 16 1 2 8 1 2 8 25 26 27 25 26 149.9706 -140.2292 3.0756 -33.333 36.4672 179.772 -4.4664 -143.4468 134.6245 178.8313 39.851 -42.0777 -159.7034 25.3027 133.98 -41.0139 -8.6547 176.3514 1.3669 146.2262 -148.6387 -3.7793 -143.7502 1.2143 -2.4555 142.509 38.5186 158.8866 -79.2925 -170.0511 -49.6831 72.1378 -102.8073 17.5607 139.3816 165.784 8.4946 -19.2706 -176.56 -13.1804 -150.9378 97.2623 143.2874 5.5299 -106.27 46.4888 166.6371 -71.4983 -110.6044 9.5438 131.4085 150.4233 1.4453 9.5886 -139.3894 -171.8738 -51.7418 66.7714 42.74 162.8721 -78.6147 -31.4834 88.6487 -152.8381 177.8684 38.0854 35.4018 -104.3813 -34.6482 -174.4312 29.2708 -175.0613 168.9735 -35.3586 8.0887 145.4331 -104.2714 -147.958 -10.6136 99.6819 -68.6538 50.0186 171.2242 87.3586 -153.969 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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) -0.0338877924 PCM SMD-Coulomb. Total charges None Matrix inversion 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 0 188.13789999999995 AuxInfo=1/0/N:16,17,14,15,11,12,8,10,13,7,1,6,9,3,4/CRV:5.3,6.3,7.3,10.3,11.3,14.1,15.1/rA:30C3HO1O1HCC3C3CCC3C3CCCCCHHHHHHHHHHHHH/rB:;;s1;;;s3s6;s7;s1s6;s5s6s9;s10;s11;s1s2s8s12;s6;s9;s12;s8;s11;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.145865 0.000000 4.134481 4.525497 0.000000 1.221489 2.541704 5.188314 0.000000 3.420588 4.941210 4.311815 4.367097 0.000000 2.538970 3.921522 2.377160 3.627464 2.229347 0.000000 2.909951 3.444632 1.260912 4.016701 3.485445 1.500761 0.000000 2.514669 2.181153 2.392271 3.540364 4.066887 2.483532 1.430023 0.000000 1.477976 3.445092 3.745188 2.373347 2.204114 1.535566 2.631676 2.949377 0.000000 2.507987 3.881215 3.626238 3.588306 1.095934 1.565160 2.616792 3.007744 1.524103 0.000000 2.850000 3.391149 3.998332 3.934302 2.195005 2.613944 2.972999 2.782269 2.588291 1.457442 0.000000 2.500277 2.175847 3.812082 3.525878 3.410841 2.980343 2.730165 1.882600 2.923243 2.423405 1.401358 0.000000 1.489985 1.097855 3.711723 2.380470 3.902578 2.859027 2.530125 1.477625 2.499029 2.823386 2.484741 1.457806 0.000000 3.850417 5.381249 2.739979 4.777952 2.705678 1.505825 2.521219 3.815039 2.609270 2.627930 3.868590 4.438770 4.343345 0.000000 2.513384 4.656495 4.880845 2.792779 2.755610 2.645610 3.927942 4.391394 1.504456 2.635982 3.868441 4.363609 3.854952 3.022206 0.000000 3.805640 2.670009 4.766549 4.645701 4.701755 4.408774 3.889902 2.809562 4.412869 3.818913 2.516096 1.500450 2.526547 5.826119 5.827618 0.000000 3.803400 2.714331 2.864265 4.631023 5.501975 3.852926 2.497296 1.496459 4.418214 4.463499 4.035954 2.924121 2.576958 5.013399 5.818856 3.176331 0.000000 3.945358 4.306473 4.469246 5.016111 2.534998 3.362208 3.656074 3.562924 3.566951 2.194098 1.095501 2.164332 3.473759 4.395547 4.745981 2.757484 4.632520 0.000000 4.641203 5.881435 2.390267 5.665107 3.242239 2.123585 2.629258 4.026744 3.508693 3.187509 4.186598 4.743270 4.843768 1.099048 4.096401 5.983805 5.025197 4.506755 0.000000 4.264430 6.005997 3.787388 5.107494 2.358653 2.180427 3.468083 4.648867 2.834986 2.716250 4.086189 4.922911 4.947406 1.099326 2.838703 6.331660 5.950141 4.514611 1.791479 0.000000 4.100390 5.670480 2.998565 4.843772 3.653188 2.169662 2.923149 4.193625 3.019004 3.491734 4.743173 5.117357 4.729484 1.103134 3.154171 6.522554 5.272271 5.384049 1.768573 1.783265 0.000000 3.460504 5.562507 5.098702 3.872819 2.482222 2.853164 4.305698 5.011437 2.169508 2.781068 4.162233 4.927018 4.661633 2.756536 1.098012 6.395980 6.462809 4.856969 3.786784 2.195329 2.995264 0.000000 2.722524 4.780443 5.812759 2.658547 3.217126 3.543041 4.755963 4.969553 2.147039 3.145930 4.143426 4.625511 4.129344 4.076025 1.101059 5.989129 6.389575 5.012843 5.126749 3.802863 4.255104 1.779987 0.000000 2.854919 4.924795 4.999656 2.879385 3.735734 3.079577 4.164832 4.670229 2.163677 3.513667 4.729291 5.011315 4.233958 3.260956 1.102187 6.471354 5.974903 5.663437 4.349685 3.246128 3.004971 1.781656 1.772709 0.000000 4.015725 2.734510 5.735526 4.618264 5.211020 5.123554 4.757863 3.594631 4.818492 4.370395 3.077954 2.152505 2.891620 6.586296 6.111106 1.104378 3.964399 3.363228 6.866247 7.010881 7.251366 6.758942 6.077680 6.769695 0.000000 4.629424 3.746074 5.074851 5.554824 4.777763 4.795458 4.343445 3.513862 4.973691 4.065023 2.652871 2.157478 3.455428 6.088766 6.372019 1.100801 3.857898 2.430972 6.106761 6.516800 6.907682 6.788039 6.561195 7.112822 1.782994 0.000000 4.230765 2.684350 4.661496 5.025247 5.496068 4.802552 3.953012 2.725658 4.967282 4.537089 3.382105 2.173952 2.775624 6.195711 6.427392 1.099829 2.543644 3.661342 6.268803 6.850180 6.785928 7.052611 6.676422 6.934158 1.767860 1.778616 0.000000 4.455050 3.706587 2.348728 5.311524 5.843148 3.981398 2.491416 2.106338 4.833078 4.882704 4.667753 3.763521 3.436751 4.867044 6.159706 4.126337 1.101646 5.198177 4.710559 5.893834 5.017749 6.703886 6.872953 6.214485 4.999360 4.659278 3.507681 0.000000 3.934436 2.503997 3.735217 4.499274 6.222577 4.537229 3.294634 2.177062 4.835456 5.144398 4.737737 3.488692 2.777315 5.730297 6.138459 3.639451 1.105928 5.441377 5.871279 6.663535 5.848962 6.914716 6.613457 6.172899 4.181786 4.489958 2.913711 1.795065 0.000000 4.508808 3.159673 3.512258 5.371292 5.881427 4.527431 3.222592 2.204647 5.111445 4.880169 4.150020 3.012576 3.112648 5.713405 6.579094 2.754527 1.108005 4.529798 5.614212 6.592664 6.115157 7.175265 7.087582 6.861356 3.590934 3.261752 1.899687 1.770800 1.771921 0.000000 C13H15O2(1-) 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 0 188.13789999999995 AuxInfo=1/0/N:16,17,14,15,11,12,8,10,13,7,1,6,9,3,4/CRV:5.3,6.3,7.3,10.3,11.3,14.1,15.1/rA:30C3HO1O1HCC3C3CCC3C3CCCCCHHHHHHHHHHHHH/rB:;;s1;;;s3s6;s7;s1s6;s5s6s9;s10;s11;s1s2s8s12;s6;s9;s12;s8;s11;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.8494973 0.6726757 0.5317551 -19.15803 -19.09519 -10.27601 -10.22820 -10.21972 -10.21493 -10.21353 -10.20875 -10.20171 -10.20099 -10.20071 -10.19359 -10.19012 -10.18256 -10.15405 -1.01707 -0.94804 -0.88379 -0.83001 -0.73445 -0.71721 -0.70510 -0.69144 -0.65152 -0.62763 -0.59768 -0.54987 -0.53843 -0.48890 -0.47436 -0.45553 -0.43517 -0.41502 -0.41325 -0.40838 -0.39916 -0.39531 -0.38622 -0.37913 -0.37545 -0.37021 -0.36089 -0.35680 -0.35483 -0.34278 -0.32614 -0.32163 -0.31177 -0.29660 -0.27965 -0.25111 -0.23935 -0.20147 -0.18286 -0.11127 0.02902 0.06340 0.10090 0.10510 0.11632 0.12008 0.13878 0.14153 0.15227 0.15871 0.16654 0.17823 0.18258 0.18620 0.18903 0.19850 0.21450 0.23361 0.23563 0.24741 0.26301 0.27352 0.28057 0.28897 0.29970 0.31462 0.33278 0.34042 0.34361 0.35980 0.38112 0.40383 0.41190 0.41523 0.44782 0.45348 0.46876 0.47112 0.50293 0.50406 0.50637 0.52518 0.53924 0.55520 0.55794 0.57485 0.58953 0.59175 0.59405 0.62740 0.63747 0.64642 0.66155 0.66734 0.67988 0.68253 0.68668 0.68888 0.69631 0.70507 0.71088 0.71251 0.71795 0.72269 0.72336 0.72851 0.73241 0.73617 0.74191 0.74458 0.75312 0.76059 0.77048 0.77548 0.77681 0.77816 0.78642 0.79749 0.80305 0.81482 0.82787 0.83166 0.85829 0.86611 0.87684 0.89375 0.90584 0.91150 0.93536 0.94846 0.97844 0.99104 1.01022 1.02481 1.07004 1.08786 1.11594 1.14519 1.15607 1.16307 1.18946 1.19509 1.22214 1.25861 1.28483 1.29861 1.33043 1.33717 1.36912 1.42666 1.44957 1.46882 1.48804 1.52150 1.52708 1.54839 1.56040 1.57511 1.58265 1.59269 1.59752 1.60127 1.61166 1.63037 1.65001 1.66356 1.67135 1.70082 1.72070 1.72276 1.74406 1.76275 1.77506 1.79183 1.80843 1.81861 1.82790 1.83254 1.83691 1.84228 1.84695 1.86323 1.86823 1.87341 1.88291 1.89438 1.89984 1.90981 1.91807 1.92923 1.93640 1.95009 1.96500 1.97680 1.98632 1.99848 2.02543 2.03423 2.05268 2.07095 2.07146 2.08844 2.09947 2.10926 2.12592 2.15016 2.15646 2.17999 2.19062 2.20679 2.23643 2.26581 2.29669 2.31256 2.31386 2.33876 2.36022 2.37984 2.39455 2.40760 2.42988 2.43980 2.46077 2.46929 2.49138 2.50133 2.50792 2.54819 2.56110 2.58856 2.59561 2.60366 2.62664 2.64115 2.65601 2.66537 2.69941 2.71052 2.73323 2.75873 2.78986 2.81055 2.81364 2.82440 2.83596 2.85984 2.87201 2.89168 2.90134 2.91895 2.95800 2.97242 2.98687 2.99551 3.01503 3.01865 3.02394 3.03887 3.04560 3.05361 3.08205 3.12123 3.19240 3.22356 3.25701 3.35207 3.44406 3.51705 3.67492 3.70813 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 C H O O H C C C C C C C C C C C C H H H H H H H H H H H H H 0.318262 0.008736 -0.408936 -0.276216 0.028561 -0.334812 0.316033 -0.434904 -0.375721 -0.045087 -0.056164 -0.251887 -0.022773 0.061935 0.076313 0.040512 0.029350 -0.018822 0.033680 0.018589 0.026733 0.027111 0.035148 0.033037 0.042314 0.035533 0.026554 0.019267 0.018516 0.029139 -1.00000 0.5840 -2.3269 1.4062 2.7808 -92.3669 -122.3033 -101.2800 6.0993 2.8644 -0.1160 12.9498 -16.9866 4.0367 6.0993 2.8644 -0.1160 6.7545 -30.5340 -6.5139 -1.1815 -2.6443 2.5245 1.7404 16.1176 15.8378 -9.1326 -1780.9977 -1315.5599 -683.4307 1.8561 -1.5724 25.1936 5.6232 -0.0755 9.9919 -493.8277 -402.0938 -342.9866 4.1025 9.9184 10.0069 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:16,15,14,17,11,10,13,1,7,12,9,6,8,4,3/CRV:5.3,8.3,9.3,14.1,15.1/rA:30C3HO1O1HCC3CCCC3CCCCCCHHHHHHHHHHHHH/rB:;;s1;;;s3s6;s7;s1s6;s5s6s9;s10;s8s11;s1s2s8s12;s6;s9;s12;s8;s11;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.155525 0.000000 4.128742 4.497165 0.000000 1.224407 2.560613 5.212907 0.000000 3.421437 4.966457 4.311066 4.344862 0.000000 2.559183 3.948725 2.376242 3.654077 2.232608 0.000000 2.922002 3.465446 1.251263 4.058226 3.443480 1.477144 0.000000 2.562588 2.225862 2.354300 3.627456 4.021501 2.489165 1.440896 0.000000 1.480070 3.454506 3.732922 2.374188 2.201779 1.536823 2.608179 2.954173 0.000000 2.508604 3.900925 3.632588 3.571262 1.096752 1.593478 2.590738 2.968881 1.524483 0.000000 2.852980 3.430383 4.007936 3.911761 2.192564 2.648284 2.964987 2.731499 2.586079 1.448944 0.000000 2.532981 2.229610 3.729415 3.561784 3.418791 2.979525 2.670057 1.769138 2.932944 2.421332 1.424524 0.000000 1.478914 1.095750 3.700070 2.371368 3.922604 2.889358 2.552807 1.517286 2.496794 2.841050 2.524888 1.506412 0.000000 3.868447 5.404791 2.775695 4.803947 2.714932 1.504935 2.514173 3.829076 2.615408 2.661071 3.902854 4.435064 4.370854 0.000000 2.509774 4.662594 4.879256 2.781709 2.744119 2.637637 3.909215 4.409758 1.505109 2.630624 3.855970 4.379574 3.846281 3.016398 0.000000 3.834085 2.732915 4.716397 4.673779 4.707073 4.427498 3.871528 2.734923 4.423778 3.816270 2.527353 1.507170 2.576410 5.842234 5.840656 0.000000 3.856251 2.768828 2.791090 4.741226 5.458958 3.849079 2.503013 1.501937 4.424963 4.431355 4.000089 2.827813 2.616024 5.013358 5.841533 3.095513 0.000000 3.947258 4.338762 4.371159 5.008245 2.530112 3.327168 3.549796 3.422060 3.551427 2.167537 1.098953 2.148059 3.495539 4.358746 4.737273 2.749547 4.490790 0.000000 4.660015 5.904173 2.414871 5.691750 3.282434 2.125697 2.611551 4.021825 3.518260 3.241756 4.249208 4.739470 4.877083 1.099575 4.095435 6.006219 4.994466 4.485557 0.000000 4.293540 6.036152 3.807589 5.141595 2.353219 2.178355 3.444538 4.645840 2.858159 2.736006 4.094947 4.915451 4.975644 1.099654 2.865996 6.332015 5.935046 4.463013 1.787803 0.000000 4.112948 5.696783 3.088476 4.868104 3.644026 2.175333 2.965784 4.259624 3.011828 3.514849 4.776764 5.124497 4.758559 1.103856 3.116236 6.555083 5.333581 5.351183 1.770721 1.781160 0.000000 3.458690 5.571647 5.098049 3.860588 2.470751 2.837577 4.274941 5.012683 2.170028 2.778539 4.151068 4.937252 4.658988 2.740584 1.098056 6.404375 6.465093 4.845145 3.782323 2.213345 2.939557 0.000000 2.712870 4.786756 5.804277 2.626070 3.194856 3.534903 4.734049 4.982323 2.144412 3.125068 4.112963 4.648383 4.114132 4.068431 1.100808 6.000878 6.413391 5.012647 5.126604 3.822395 4.216647 1.780439 0.000000 2.850876 4.922198 5.012006 2.881701 3.729853 3.077124 4.166411 4.717152 2.166065 3.516799 4.724999 5.025808 4.220083 3.261816 1.102287 6.487743 6.025935 5.651381 4.346053 3.287859 2.973486 1.782429 1.772523 0.000000 4.118817 3.048542 5.711598 4.759519 5.029814 5.099921 4.764456 3.635187 4.805525 4.228816 2.884909 2.150374 3.063880 6.536089 6.092121 1.102787 4.086048 3.103326 6.809892 6.903399 7.258492 6.686050 6.053807 6.803455 0.000000 4.677547 3.768038 4.813585 5.623797 4.869516 4.754994 4.161548 3.258350 5.009401 4.117000 2.771629 2.160936 3.471994 6.035322 6.438878 1.101982 3.489859 2.551211 6.024456 6.491103 6.853038 6.855530 6.675081 7.148201 1.777179 0.000000 4.162599 2.541928 4.821823 4.900392 5.575086 4.921583 4.098921 2.769087 4.968124 4.598691 3.460341 2.185400 2.733498 6.345518 6.405880 1.098079 2.615137 3.767097 6.475295 6.970585 6.937447 7.065988 6.603477 6.909743 1.774172 1.777476 0.000000 4.271745 3.402616 2.651868 5.065751 6.003127 4.099636 2.697322 2.148782 4.780992 5.009062 4.838934 3.767438 3.277419 5.051032 6.073012 4.188393 1.104214 5.378322 4.991434 6.071350 5.162558 6.694085 6.743935 6.069750 5.157994 4.576703 3.679033 0.000000 4.064320 2.416507 3.869856 4.753838 6.096748 4.647164 3.437955 2.172722 4.933774 5.025199 4.412048 3.052740 2.703921 5.924761 6.328486 2.952700 1.099667 4.948071 6.007227 6.799799 6.222445 7.065807 6.750929 6.507893 3.781649 3.526629 2.156286 1.780404 0.000000 4.699001 3.661453 2.903262 5.680399 5.715983 4.284397 2.904126 2.173621 5.074628 4.775054 4.198596 3.167557 3.423544 5.334899 6.534014 3.149887 1.103441 4.421911 5.107803 6.230957 5.782040 7.033577 7.141403 6.813398 4.223000 3.186008 2.719170 1.764737 1.782116 0.000000 C13H15O2(1-) 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 0 188.13789999999995 AuxInfo=1/0/N:16,15,14,17,11,10,13,1,7,12,9,6,8,4,3/CRV:5.3,8.3,9.3,14.1,15.1/rA:30C3HO1O1HCC3CCCC3CCCCCCHHHHHHHHHHHHH/rB:;;s1;;;s3s6;s7;s1s6;s5s6s9;s10;s8s11;s1s2s8s12;s6;s9;s12;s8;s11;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.8577550 0.6726629 0.5264780 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= 299 299 299 299 299 MxSgAt= 30 MxSgA2= 30. 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= 299 299 299 299 299 MxSgAt= 30 MxSgA2= 30. 1 Using compressed storage, NAtomX= 30. Will process 31 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 7.4257, EpsInf= 1.9740) Direct CPHF calculation. 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. 9004 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=848644117. 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= 40755 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 93 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 87 vectors produced by pass 0 Test12= 1.36D-14 1.08D-09 XBig12= 1.60D-01 1.12D-01. AX will form 87 AO Fock derivatives at one time. 87 vectors produced by pass 1 Test12= 1.36D-14 1.08D-09 XBig12= 5.92D-02 5.37D-02. 87 vectors produced by pass 2 Test12= 1.36D-14 1.08D-09 XBig12= 4.28D-04 2.36D-03. 87 vectors produced by pass 3 Test12= 1.36D-14 1.08D-09 XBig12= 1.62D-06 1.47D-04. 87 vectors produced by pass 4 Test12= 1.36D-14 1.08D-09 XBig12= 3.66D-09 4.77D-06. 72 vectors produced by pass 5 Test12= 1.36D-14 1.08D-09 XBig12= 5.05D-12 2.17D-07. 26 vectors produced by pass 6 Test12= 1.36D-14 1.08D-09 XBig12= 6.39D-15 7.41D-09. InvSVY: IOpt=1 It= 1 EMax= 7.22D-16 Solved reduced A of dimension 533 with 93 vectors. End of Minotr F.D. properties file 721 does not exist. 0.000 0.000 0.000 0.000 0.000 0.000 211.401 6.660 243.489 9.235 -21.508 220.565 2.29754494e-01 -9.15469897e-01 5.53225235e-01 0.00000000e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00 0.00000000e+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 6 1 8 8 1 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 0.001023736 0.000350408 0.000099237 0.000165178 0.000155582 -0.000373761 -0.003292902 -0.006603902 -0.001759085 -0.000048090 -0.000692146 -0.000166486 0.000302373 0.000375432 -0.000080721 -0.000206963 0.003894521 -0.002789477 0.004049901 -0.003687466 0.004098909 -0.001424569 0.039255550 -0.015924390 -0.000431618 -0.000933715 -0.000638780 -0.003434188 -0.001499141 0.002463486 0.000904552 -0.002964467 -0.005281445 -0.005431567 -0.010128053 0.039138574 0.011513658 -0.019080402 -0.017372231 -0.000010598 -0.000026249 -0.000328467 -0.000065424 0.000224720 -0.000187562 -0.001682213 -0.001384052 0.000629205 -0.002012618 0.001631269 -0.000969984 -0.001109733 0.000991655 -0.001016527 0.000184372 0.000048468 0.000175726 -0.000023216 0.000065299 0.000045412 0.000201561 0.000146798 -0.000010367 0.000002320 0.000005863 0.000026241 -0.000073024 0.000009961 0.000036249 0.000126425 -0.000035719 -0.000038638 0.000054301 0.000033313 0.000250089 0.000002594 0.000068234 -0.000120030 -0.000116000 -0.000812932 0.000678376 -0.000140904 0.000015842 -0.000164080 0.000193422 0.000098612 0.000178775 0.000779234 0.000476717 -0.000598248 0.039255550 0.007044635 (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 -653.719670330652 -653.719670742845 -0.000000412194 -653.719670748419 -0.000000005573 -653.719670749517 -0.000000001098 -653.719670749721 -0.000000000204 -653.719670749754 -0.000000000033 -653.719670749764 -0.000000000010 -653.719670750 7 6.470054756715e+02 -3.638016730759e+03 1.286828493502e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4294967296 LenX= 4294778490 LenY= 4294688049 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) PT10309.200S 2023-01-26T00:56:35.000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 3 4 6 7 8 9 10 11 12 13 14 15 16 17 C O O C C C C C C C C C C C C 0.318262 -0.408936 -0.276216 -0.334812 0.316033 -0.434904 -0.375721 -0.016526 -0.074987 -0.251887 -0.014037 0.140936 0.171609 0.144913 0.096273 -1.00000 -19.15379 -19.10652 -10.27363 -10.23523 -10.22493 -10.21430 -10.21342 -10.20694 -10.20586 -10.20079 -10.20079 -10.19771 -10.19672 -10.19522 -10.14276 -1.01253 -0.96221 -0.88179 -0.82872 -0.73039 -0.71798 -0.70512 -0.69260 -0.64929 -0.63301 -0.59413 -0.55079 -0.54301 -0.48935 -0.46890 -0.45132 -0.43508 -0.41401 -0.40915 -0.40472 -0.39879 -0.39469 -0.38920 -0.38220 -0.37493 -0.37251 -0.36529 -0.36036 -0.35500 -0.34499 -0.32871 -0.32672 -0.31223 -0.28572 -0.27703 -0.25039 -0.24279 -0.20871 -0.18883 -0.11040 0.02870 0.05962 0.09994 0.10257 0.12120 0.12817 0.13389 0.14535 0.15208 0.15706 0.16898 0.17187 0.17570 0.18334 0.19558 0.19830 0.21253 0.22816 0.23163 0.24616 0.26115 0.27445 0.27715 0.29107 0.30295 0.30693 0.32218 0.33373 0.34673 0.35031 0.38744 0.39969 0.40521 0.41404 0.43918 0.44988 0.45595 0.47161 0.48834 0.50473 0.51159 0.52709 0.52923 0.54175 0.56464 0.57160 0.58505 0.59392 0.62190 0.62916 0.64005 0.65032 0.65232 0.66643 0.67955 0.68464 0.68923 0.69445 0.69667 0.70229 0.70451 0.70973 0.71703 0.71797 0.72112 0.72196 0.72492 0.73380 0.73620 0.73776 0.75284 0.75861 0.76349 0.77341 0.77585 0.77985 0.78471 0.79174 0.80250 0.80658 0.81394 0.82847 0.85815 0.85976 0.86919 0.88873 0.90350 0.90503 0.94134 0.97084 0.98009 0.99755 1.01231 1.02385 1.05197 1.08760 1.12587 1.13628 1.14178 1.15828 1.18307 1.19942 1.24035 1.24674 1.28916 1.32385 1.33161 1.34186 1.36459 1.44671 1.45718 1.47887 1.49014 1.51213 1.53613 1.54701 1.57284 1.57771 1.58556 1.58860 1.59086 1.59835 1.60697 1.61985 1.63957 1.66181 1.66699 1.69943 1.71413 1.72378 1.74519 1.75733 1.78143 1.79232 1.81057 1.81755 1.82136 1.83519 1.83874 1.84822 1.85833 1.86678 1.87569 1.87931 1.89524 1.90218 1.90649 1.91179 1.92132 1.93483 1.94034 1.95439 1.96564 1.97225 1.98641 1.99110 2.00097 2.02394 2.03902 2.05013 2.06855 2.08611 2.10006 2.11205 2.11830 2.14211 2.15409 2.16050 2.18108 2.20723 2.22151 2.23813 2.29320 2.31118 2.32505 2.35244 2.37048 2.39003 2.40529 2.41177 2.42062 2.43965 2.45287 2.46478 2.48398 2.50243 2.51625 2.55013 2.56665 2.57818 2.58582 2.59322 2.60647 2.63641 2.64918 2.66940 2.70179 2.72331 2.72483 2.76362 2.79021 2.80394 2.81276 2.82250 2.83260 2.85263 2.86833 2.89149 2.90920 2.93270 2.96143 2.97441 2.97681 2.99841 3.01325 3.01955 3.02211 3.03173 3.04228 3.06925 3.07529 3.09468 3.19249 3.22560 3.24281 3.31397 3.44544 3.52503 3.67217 3.70607 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 C H O O H C C C C C C C C C C C C H H H H H H H H H H H H H 0.341972 0.015086 -0.379022 -0.284365 0.027877 -0.353252 0.321607 -0.391583 -0.384799 -0.062707 -0.066781 -0.273411 -0.078679 0.059521 0.076452 0.045111 0.048472 -0.024403 0.033387 0.021078 0.028286 0.026249 0.035111 0.031659 0.041897 0.038772 0.025015 0.027247 0.026300 0.027904 -1.00000 4.79200593e-02 -3.69396580e-01 1.46362743e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.1218 -0.9389 0.3720 1.0172 -91.8259 -121.9189 -102.4468 6.6520 3.7787 1.0494 13.5713 -16.5217 2.9504 6.6520 3.7787 1.0494 2.4605 -21.1606 -15.4853 -2.5331 -0.3571 0.8357 0.8929 18.8540 15.4140 -10.4275 -1788.5996 -1315.6658 -679.6272 -0.1245 6.5493 28.6223 5.7796 5.1059 15.5812 -497.9046 -399.4658 -340.4970 4.5581 11.4017 8.5640 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -653.7196707 5.645E-9 3.626E-6 10.3017796,-12.5163219,2.2145423,4.291759,3.0692919,-0.1644209 C01 [X(C13H15O2)] 0.0403507 -0.3783746 0.1240027 0.000003313 0.000002577 -0.000001132 0.000003210 0.000000614 -0.000004110 -0.000003095 -0.000000037 0.000002577 0.000004201 0.000002682 -0.000001919 -0.000000888 -0.000000144 0.000000558 -0.000003395 0.000000383 0.000000038 0.000000974 0.000001182 0.000005236 -0.000011070 -0.000002457 0.000000870 -0.000000378 0.000002107 -0.000001195 -0.000005032 0.000001519 0.000001565 0.000003934 -0.000011073 0.000001694 0.000009349 0.000002668 -0.000007290 -0.000000659 0.000001321 0.000003732 -0.000002915 0.000002615 0.000004601 0.000001374 0.000005042 -0.000000516 0.000002210 -0.000005270 -0.000002663 0.000003166 0.000000557 -0.000004417 -0.000000459 -0.000004548 -0.000002571 -0.000004328 0.000000839 0.000005143 -0.000002393 0.000002224 0.000003583 -0.000002140 0.000004948 0.000003800 0.000000382 0.000003470 0.000001257 0.000002657 0.000004223 -0.000003415 0.000002186 0.000007120 0.000000807 0.000002219 -0.000005169 -0.000004946 -0.000000570 -0.000007350 -0.000002227 0.000001241 -0.000005620 -0.000000466 -0.000003073 0.000001744 0.000002252 0.000001625 -0.000001141 -0.000000305 -0.000001645 -0.000005026 -0.000000541 188.13789999999995 AuxInfo=1/0/N:16,15,14,17,11,10,13,1,7,12,9,6,8,4,3/CRV:5.3,8.3,9.3,14.1,15.1/rA:30C3HO1O1HCC3CCCC3CCCCCCHHHHHHHHHHHHH/rB:;;s1;;;s3s6;s7;s1s6;s5s6s9;s10;s8s11;s1s2s8s12;s6;s9;s12;s8;s11;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 16 GINC-EXP-1-11 WTGUO Title Card Required ES64L-G16RevC.01 84 C1[X(C13H15O2)] 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 0 188.13789999999995 AuxInfo=1/0/N:16,15,14,17,11,10,13,1,7,12,9,6,8,4,3/CRV:5.3,8.3,9.3,14.1,15.1/rA:30C3HO1O1HCC3CCCC3CCCCCCHHHHHHHHHHHHH/rB:;;s1;;;s3s6;s7;s1s6;s5s6s9;s10;s8s11;s1s2s8s12;s6;s9;s12;s8;s11;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 12 1 16 16 1 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 12.0000000 1.0078250 15.9949146 15.9949146 1.0078250 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 1 0 0 1 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 3.6000000 1.0000000 5.6000000 5.6000000 1.0000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 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 (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: "/scratch/wtguo/job_18900225/Gau-3048404.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 1 1 1 2 3 5 6 6 6 6 7 8 8 9 9 10 11 11 12 12 14 14 14 15 15 15 16 16 16 17 17 17 4 9 13 13 7 10 7 9 10 14 8 13 17 10 15 11 12 18 13 16 19 20 21 22 23 24 25 26 27 28 29 30 1.2244 1.4801 1.4789 1.0958 1.2513 1.0968 1.4771 1.5368 1.5935 1.5049 1.4409 1.5173 1.5019 1.5245 1.5051 1.4489 1.4245 1.099 1.5064 1.5072 1.0996 1.0997 1.1039 1.0981 1.1008 1.1023 1.1028 1.102 1.0981 1.1042 1.0997 1.1034 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 4 4 9 7 7 7 9 10 3 3 6 7 7 13 1 1 1 6 10 5 5 5 6 9 10 10 12 11 11 13 1 1 1 2 2 8 6 6 6 19 19 20 9 9 9 22 22 23 12 12 12 25 25 26 8 8 8 28 28 29 1 1 1 6 6 6 6 6 7 7 7 8 8 8 9 9 9 9 9 10 10 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 9 13 13 9 10 14 14 14 6 8 8 13 17 17 6 10 15 15 15 6 9 11 11 11 12 18 18 13 16 16 2 8 12 8 12 12 19 20 21 20 21 21 22 23 24 23 24 24 25 26 27 26 27 27 28 29 30 29 30 30 122.4924 122.3341 115.0874 119.8356 115.0172 114.9334 118.5922 118.3474 120.9101 121.8139 117.0793 119.2798 116.5268 120.0979 116.0384 113.2097 114.4351 120.2415 120.5242 110.8227 113.2669 118.2643 120.9493 120.8336 114.8397 115.9005 116.095 118.9357 119.0749 117.5046 112.8475 117.5755 116.0898 115.8848 117.0478 71.6178 108.4005 112.5853 112.0768 108.7649 106.9541 107.8657 111.9948 109.7799 111.4137 108.1349 108.2052 107.1357 109.9903 110.8764 113.1 107.4257 107.4378 107.7865 110.1417 112.3411 112.1784 107.7725 106.1403 107.979 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 4 4 4 13 13 13 4 4 4 9 9 9 9 9 10 10 14 14 7 7 14 14 7 7 14 14 7 7 7 9 9 9 10 10 10 3 3 6 6 7 7 7 17 17 17 7 7 7 13 13 13 1 1 15 15 1 1 1 6 6 6 10 10 10 5 5 6 6 9 9 10 10 18 18 11 11 11 16 16 16 11 11 11 13 13 13 1 1 1 1 1 1 1 1 1 1 1 1 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 12 12 12 12 9 9 9 9 9 9 13 13 13 13 13 13 7 7 7 7 7 7 9 9 9 9 10 10 10 10 14 14 14 14 14 14 14 14 14 8 8 8 8 13 13 13 13 13 13 17 17 17 17 17 17 10 10 10 10 15 15 15 15 15 15 15 15 15 11 11 11 11 11 11 12 12 12 12 13 13 13 13 13 13 16 16 16 16 16 16 6 10 15 6 10 15 2 8 12 2 8 12 3 8 3 8 3 8 1 15 1 15 5 11 5 11 19 20 21 19 20 21 19 20 21 13 17 13 17 1 2 12 1 2 12 28 29 30 28 29 30 5 11 5 11 22 23 24 22 23 24 22 23 24 12 18 12 18 12 18 13 16 13 16 1 2 8 1 2 8 25 26 27 25 26 27 149.9706 -140.2292 3.0756 -33.333 36.4672 179.772 -4.4664 -143.4468 134.6245 178.8313 39.851 -42.0777 -159.7034 25.3027 133.98 -41.0139 -8.6547 176.3514 1.3669 146.2262 -148.6387 -3.7793 -143.7502 1.2143 -2.4555 142.509 38.5186 158.8866 -79.2925 -170.0511 -49.6831 72.1378 -102.8073 17.5607 139.3816 165.784 8.4946 -19.2706 -176.56 -13.1804 -150.9378 97.2623 143.2874 5.5299 -106.27 46.4888 166.6371 -71.4983 -110.6044 9.5438 131.4085 150.4233 1.4453 9.5886 -139.3894 -171.8738 -51.7418 66.7714 42.74 162.8721 -78.6147 -31.4834 88.6487 -152.8381 177.8684 38.0854 35.4018 -104.3813 -34.6482 -174.4312 29.2708 -175.0613 168.9735 -35.3586 8.0887 145.4331 -104.2714 -147.958 -10.6136 99.6819 -68.6538 50.0186 171.2242 87.3586 -153.969 -32.7634 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically Berny optimization. saddle point Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. -0.01251 0.00054 0.00087 0.00144 0.00156 0.00482 0.00758 0.00929 0.01528 0.01875 0.02029 0.02085 0.02175 0.02535 0.02840 0.03111 0.03427 0.03900 0.04143 0.04275 0.04295 0.04306 0.05275 0.05406 0.05456 0.05552 0.05622 0.05876 0.06433 0.08793 0.09226 0.10172 0.10608 0.11491 0.11639 0.11685 0.11936 0.12182 0.13427 0.13905 0.13990 0.14249 0.14379 0.14515 0.14740 0.15171 0.16187 0.16333 0.17241 0.18369 0.19308 0.21191 0.21398 0.23024 0.24045 0.27095 0.28496 0.30887 0.31550 0.31970 0.32711 0.32942 0.33301 0.33456 0.33682 0.33831 0.33951 0.34114 0.34400 0.34426 0.34639 0.34744 0.34771 0.34855 0.34913 0.35080 0.35196 0.35332 0.35552 0.36337 0.39008 0.40219 0.71519 0.82967 A36 D40 D75 D79 D71 1 -0.28633 0.27652 -0.23832 0.20535 0.20026 D81 D8 D38 D74 D82 Angle between quadratic step and forces= 77.38 degrees. 1 2 0.00019641 0.00000004 0.00000004 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 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 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 2.31379 2.79693 2.79474 2.07067 2.36454 2.07256 2.79140 2.90417 3.01124 2.84392 2.72290 2.86726 2.83825 2.88086 2.84424 2.73811 2.69196 2.07672 2.84671 2.84814 2.07790 2.07804 2.08599 2.07502 2.08023 2.08302 2.08397 2.08244 2.07507 2.08666 2.07807 2.08520 2.13790 2.13513 2.00865 2.09153 2.00743 2.00597 2.06982 2.06555 2.11028 2.12605 2.04342 2.08183 2.03378 2.09610 2.02525 1.97588 1.99727 2.09861 2.10354 1.93422 1.97688 2.06410 2.11096 2.10894 2.00433 2.02284 2.02624 2.07582 2.07825 2.05084 1.96956 2.05208 2.02615 2.02257 2.04287 1.24997 1.89195 1.96498 1.95611 1.89830 1.86670 1.88261 1.95468 1.91602 1.94454 1.88731 1.88854 1.86987 1.91969 1.93516 1.97397 1.87493 1.87514 1.88123 1.92234 1.96072 1.95788 1.88098 1.85250 1.88459 2.61748 -2.44746 0.05368 -0.58177 0.63647 3.13761 -0.07795 -2.50362 2.34964 3.12120 0.69553 -0.73439 -2.78735 0.44162 2.33839 -0.71583 -0.15105 3.07791 0.02386 2.55213 -2.59423 -0.06596 -2.50891 0.02119 -0.04286 2.48725 0.67228 2.77309 -1.38392 -2.96795 -0.86713 1.25904 -1.79433 0.30649 2.43267 2.89348 0.14826 -0.33633 -3.08155 -0.23004 -2.63436 1.69755 2.50084 0.09652 -1.85476 0.81138 2.90837 -1.24788 -1.93041 0.16657 2.29351 2.62538 0.02522 0.16735 -2.43280 -2.99976 -0.90306 1.16538 0.74595 2.84265 -1.37209 -0.54949 1.54721 -2.66753 3.10439 0.66472 0.61788 -1.82180 -0.60472 -3.04440 0.51087 -3.05540 2.94914 -0.61712 0.14118 2.53829 -1.81988 -2.58235 -0.18524 1.73978 -1.19823 0.87299 2.98843 1.52470 -2.68727 -0.57183 0.00000 -0.00000 0.00000 0.00000 -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 -0.00001 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 -0.00001 -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 0.00001 0.00000 -0.00001 0.00000 -0.00000 -0.00000 -0.00005 -0.00000 0.00000 -0.00000 -0.00000 0.00002 0.00000 0.00001 0.00000 0.00000 -0.00003 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00001 -0.00001 -0.00000 0.00000 0.00004 -0.00002 -0.00000 -0.00001 -0.00001 0.00001 0.00000 -0.00002 0.00000 -0.00001 0.00001 -0.00002 0.00001 -0.00000 0.00002 0.00001 -0.00000 -0.00000 0.00001 -0.00001 -0.00002 -0.00003 -0.00003 0.00000 -0.00002 0.00000 -0.00001 0.00002 -0.00001 -0.00001 0.00001 0.00002 0.00003 -0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00001 -0.00002 0.00001 0.00001 -0.00001 -0.00000 0.00001 -0.00001 0.00002 -0.00000 -0.00000 -0.00001 0.00000 -0.00002 0.00002 0.00002 -0.00001 -0.00002 0.00012 0.00009 0.00010 0.00008 0.00005 0.00006 -0.00007 -0.00006 -0.00008 -0.00003 -0.00002 -0.00004 0.00012 0.00007 0.00008 0.00003 0.00008 0.00002 -0.00010 -0.00007 -0.00005 -0.00002 -0.00002 -0.00000 -0.00002 -0.00000 0.00044 0.00045 0.00044 0.00040 0.00040 0.00040 0.00042 0.00042 0.00042 -0.00006 0.00001 -0.00001 0.00007 -0.00002 -0.00001 -0.00003 -0.00009 -0.00009 -0.00010 -0.00031 -0.00030 -0.00031 -0.00023 -0.00022 -0.00023 -0.00003 0.00000 -0.00003 -0.00000 0.00053 0.00053 0.00052 0.00050 0.00051 0.00050 0.00053 0.00053 0.00052 -0.00003 0.00008 -0.00005 0.00006 -0.00006 0.00005 0.00007 0.00002 -0.00005 -0.00009 -0.00002 -0.00005 -0.00006 0.00003 0.00000 -0.00001 -0.00021 -0.00022 -0.00022 -0.00026 -0.00026 -0.00027 0.00000 -0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00000 -0.00000 -0.00005 -0.00000 0.00000 -0.00000 -0.00000 0.00002 0.00000 0.00001 0.00000 0.00000 -0.00003 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00001 -0.00001 -0.00000 0.00000 0.00004 -0.00002 -0.00000 -0.00001 -0.00001 0.00001 0.00000 -0.00002 0.00000 -0.00001 0.00001 -0.00002 0.00001 -0.00000 0.00002 0.00001 -0.00000 -0.00000 0.00001 -0.00001 -0.00002 -0.00003 -0.00003 0.00000 -0.00002 0.00000 -0.00001 0.00002 -0.00001 -0.00001 0.00001 0.00002 0.00003 -0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00001 -0.00002 0.00001 0.00001 -0.00001 -0.00000 0.00001 -0.00001 0.00002 -0.00000 -0.00000 -0.00001 0.00000 -0.00002 0.00002 0.00002 -0.00001 -0.00002 0.00012 0.00009 0.00010 0.00008 0.00005 0.00006 -0.00007 -0.00006 -0.00008 -0.00003 -0.00002 -0.00004 0.00012 0.00007 0.00008 0.00003 0.00008 0.00002 -0.00010 -0.00007 -0.00005 -0.00002 -0.00002 -0.00000 -0.00002 -0.00000 0.00044 0.00045 0.00044 0.00040 0.00040 0.00040 0.00042 0.00042 0.00042 -0.00006 0.00001 -0.00001 0.00007 -0.00002 -0.00001 -0.00003 -0.00009 -0.00009 -0.00010 -0.00031 -0.00030 -0.00031 -0.00023 -0.00022 -0.00023 -0.00003 0.00000 -0.00003 -0.00000 0.00053 0.00053 0.00052 0.00050 0.00051 0.00050 0.00053 0.00053 0.00052 -0.00003 0.00008 -0.00005 0.00006 -0.00006 0.00005 0.00007 0.00002 -0.00005 -0.00009 -0.00002 -0.00005 -0.00006 0.00003 0.00000 -0.00001 -0.00021 -0.00022 -0.00022 -0.00026 -0.00026 -0.00027 2.31379 2.79692 2.79475 2.07067 2.36454 2.07256 2.79140 2.90417 3.01118 2.84392 2.72290 2.86725 2.83825 2.88087 2.84425 2.73812 2.69196 2.07672 2.84668 2.84814 2.07790 2.07804 2.08599 2.07503 2.08022 2.08302 2.08397 2.08244 2.07507 2.08666 2.07807 2.08520 2.13790 2.13513 2.00865 2.09153 2.00747 2.00595 2.06982 2.06554 2.11027 2.12607 2.04342 2.08180 2.03378 2.09610 2.02526 1.97586 1.99728 2.09861 2.10356 1.93423 1.97688 2.06410 2.11097 2.10894 2.00431 2.02282 2.02621 2.07582 2.07823 2.05084 1.96955 2.05210 2.02614 2.02256 2.04288 1.24998 1.89197 1.96497 1.95610 1.89830 1.86669 1.88262 1.95469 1.91600 1.94455 1.88732 1.88853 1.86987 1.91970 1.93515 1.97398 1.87493 1.87514 1.88122 1.92234 1.96071 1.95791 1.88101 1.85248 1.88457 2.61760 -2.44738 0.05378 -0.58169 0.63652 3.13768 -0.07802 -2.50368 2.34956 3.12117 0.69551 -0.73444 -2.78723 0.44168 2.33848 -0.71580 -0.15097 3.07794 0.02376 2.55206 -2.59428 -0.06598 -2.50894 0.02119 -0.04288 2.48725 0.67272 2.77354 -1.38347 -2.96755 -0.86673 1.25944 -1.79391 0.30691 2.43309 2.89342 0.14827 -0.33634 -3.08148 -0.23006 -2.63437 1.69752 2.50074 0.09643 -1.85486 0.81107 2.90807 -1.24819 -1.93065 0.16635 2.29328 2.62536 0.02523 0.16732 -2.43281 -2.99924 -0.90253 1.16590 0.74646 2.84316 -1.37159 -0.54896 1.54774 -2.66701 3.10436 0.66480 0.61783 -1.82174 -0.60478 -3.04435 0.51094 -3.05538 2.94910 -0.61722 0.14115 2.53824 -1.81994 -2.58232 -0.18524 1.73977 -1.19845 0.87277 2.98820 1.52444 -2.68753 -0.57210 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000006 0.000001 0.000979 0.000196 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -4.451537e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 1 1 1 2 3 5 6 6 6 6 7 8 8 9 9 10 11 11 12 12 14 14 14 15 15 15 16 16 16 17 17 17 4 9 13 13 7 10 7 9 10 14 8 13 17 10 15 11 12 18 13 16 19 20 21 22 23 24 25 26 27 28 29 30 1.2244 1.4801 1.4789 1.0958 1.2513 1.0968 1.4771 1.5368 1.5935 1.5049 1.4409 1.5173 1.5019 1.5245 1.5051 1.4489 1.4245 1.099 1.5064 1.5072 1.0996 1.0997 1.1039 1.0981 1.1008 1.1023 1.1028 1.102 1.0981 1.1042 1.0997 1.1034 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 4 4 9 7 7 7 9 10 3 3 6 7 7 13 1 1 1 6 10 5 5 5 6 9 10 10 12 11 11 13 1 1 1 2 2 8 6 6 6 19 19 20 9 9 9 22 22 23 12 12 12 25 25 26 8 8 8 28 28 29 1 1 1 6 6 6 6 6 7 7 7 8 8 8 9 9 9 9 9 10 10 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 9 13 13 9 10 14 14 14 6 8 8 13 17 17 6 10 15 15 15 6 9 11 11 11 12 18 18 13 16 16 2 8 12 8 12 12 19 20 21 20 21 21 22 23 24 23 24 24 25 26 27 26 27 27 28 29 30 29 30 30 122.4924 122.3341 115.0874 119.8356 115.0172 114.9334 118.5922 118.3474 120.9101 121.8139 117.0793 119.2798 116.5268 120.0979 116.0384 113.2097 114.4351 120.2415 120.5242 110.8227 113.2669 118.2643 120.9493 120.8336 114.8397 115.9005 116.095 118.9357 119.0749 117.5046 112.8475 117.5755 116.0898 115.8848 117.0478 71.6178 108.4005 112.5853 112.0768 108.7649 106.9541 107.8657 111.9948 109.7799 111.4137 108.1349 108.2052 107.1357 109.9903 110.8764 113.1 107.4257 107.4378 107.7865 110.1417 112.3411 112.1784 107.7725 106.1403 107.979 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 4 4 4 13 13 13 4 4 4 9 9 9 9 9 10 10 14 14 7 7 14 14 7 7 14 14 7 7 7 9 9 9 10 10 10 3 3 6 6 7 7 7 17 17 17 7 7 7 13 13 13 1 1 15 15 1 1 1 6 6 6 10 10 10 5 5 6 6 9 9 10 10 18 18 11 11 11 16 16 16 11 11 11 13 13 1 1 1 1 1 1 1 1 1 1 1 1 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 12 12 12 9 9 9 9 9 9 13 13 13 13 13 13 7 7 7 7 7 7 9 9 9 9 10 10 10 10 14 14 14 14 14 14 14 14 14 8 8 8 8 13 13 13 13 13 13 17 17 17 17 17 17 10 10 10 10 15 15 15 15 15 15 15 15 15 11 11 11 11 11 11 12 12 12 12 13 13 13 13 13 13 16 16 16 16 16 6 10 15 6 10 15 2 8 12 2 8 12 3 8 3 8 3 8 1 15 1 15 5 11 5 11 19 20 21 19 20 21 19 20 21 13 17 13 17 1 2 12 1 2 12 28 29 30 28 29 30 5 11 5 11 22 23 24 22 23 24 22 23 24 12 18 12 18 12 18 13 16 13 16 1 2 8 1 2 8 25 26 27 25 26 149.9706 -140.2292 3.0756 -33.333 36.4672 179.772 -4.4664 -143.4468 134.6245 178.8313 39.851 -42.0777 -159.7034 25.3027 133.98 -41.0139 -8.6547 176.3514 1.3669 146.2262 -148.6387 -3.7793 -143.7502 1.2143 -2.4555 142.509 38.5186 158.8866 -79.2925 -170.0511 -49.6831 72.1378 -102.8073 17.5607 139.3816 165.784 8.4946 -19.2706 -176.56 -13.1804 -150.9378 97.2623 143.2874 5.5299 -106.27 46.4888 166.6371 -71.4983 -110.6044 9.5438 131.4085 150.4233 1.4453 9.5886 -139.3894 -171.8738 -51.7418 66.7714 42.74 162.8721 -78.6147 -31.4834 88.6487 -152.8381 177.8684 38.0854 35.4018 -104.3813 -34.6482 -174.4312 29.2708 -175.0613 168.9735 -35.3586 8.0887 145.4331 -104.2714 -147.958 -10.6136 99.6819 -68.6538 50.0186 171.2242 87.3586 -153.969 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 300 A 285 A 285 480 300 55 55 1050.5043978557 30 30 30 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) -0.0339113865 PCM SMD-Coulomb. Total charges None Matrix inversion TetraHydroFuran 7.425700 1.974025 0.000000 2.155525 0.000000 4.128742 4.497165 0.000000 1.224407 2.560613 5.212907 0.000000 3.421437 4.966457 4.311066 4.344862 0.000000 2.559183 3.948725 2.376242 3.654077 2.232608 0.000000 2.922002 3.465446 1.251263 4.058226 3.443480 1.477144 0.000000 2.562588 2.225862 2.354300 3.627456 4.021501 2.489165 1.440896 0.000000 1.480070 3.454506 3.732922 2.374188 2.201779 1.536823 2.608179 2.954173 0.000000 2.508604 3.900925 3.632588 3.571262 1.096752 1.593478 2.590738 2.968881 1.524483 0.000000 2.852980 3.430383 4.007936 3.911761 2.192564 2.648284 2.964987 2.731499 2.586079 1.448944 0.000000 2.532981 2.229610 3.729415 3.561784 3.418791 2.979525 2.670057 1.769138 2.932944 2.421332 1.424524 0.000000 1.478914 1.095750 3.700070 2.371368 3.922604 2.889358 2.552807 1.517286 2.496794 2.841050 2.524888 1.506412 0.000000 3.868447 5.404791 2.775695 4.803947 2.714932 1.504935 2.514173 3.829076 2.615408 2.661071 3.902854 4.435064 4.370854 0.000000 2.509774 4.662594 4.879256 2.781709 2.744119 2.637637 3.909215 4.409758 1.505109 2.630624 3.855970 4.379574 3.846281 3.016398 0.000000 3.834085 2.732915 4.716397 4.673779 4.707073 4.427498 3.871528 2.734923 4.423778 3.816270 2.527353 1.507170 2.576410 5.842234 5.840656 0.000000 3.856251 2.768828 2.791090 4.741226 5.458958 3.849079 2.503013 1.501937 4.424963 4.431355 4.000089 2.827813 2.616024 5.013358 5.841533 3.095513 0.000000 3.947258 4.338762 4.371159 5.008245 2.530112 3.327168 3.549796 3.422060 3.551427 2.167537 1.098953 2.148059 3.495539 4.358746 4.737273 2.749547 4.490790 0.000000 4.660015 5.904173 2.414871 5.691750 3.282434 2.125697 2.611551 4.021825 3.518260 3.241756 4.249208 4.739470 4.877083 1.099575 4.095435 6.006219 4.994466 4.485557 0.000000 4.293540 6.036152 3.807589 5.141595 2.353219 2.178355 3.444538 4.645840 2.858159 2.736006 4.094947 4.915451 4.975644 1.099654 2.865996 6.332015 5.935046 4.463013 1.787803 0.000000 4.112948 5.696783 3.088476 4.868104 3.644026 2.175333 2.965784 4.259624 3.011828 3.514849 4.776764 5.124497 4.758559 1.103856 3.116236 6.555083 5.333581 5.351183 1.770721 1.781160 0.000000 3.458690 5.571647 5.098049 3.860588 2.470751 2.837577 4.274941 5.012683 2.170028 2.778539 4.151068 4.937252 4.658988 2.740584 1.098056 6.404375 6.465093 4.845145 3.782323 2.213345 2.939557 0.000000 2.712870 4.786756 5.804277 2.626070 3.194856 3.534903 4.734049 4.982323 2.144412 3.125068 4.112963 4.648383 4.114132 4.068431 1.100808 6.000878 6.413391 5.012647 5.126604 3.822395 4.216647 1.780439 0.000000 2.850876 4.922198 5.012006 2.881701 3.729853 3.077124 4.166411 4.717152 2.166065 3.516799 4.724999 5.025808 4.220083 3.261816 1.102287 6.487743 6.025935 5.651381 4.346053 3.287859 2.973486 1.782429 1.772523 0.000000 4.118817 3.048542 5.711598 4.759519 5.029814 5.099921 4.764456 3.635187 4.805525 4.228816 2.884909 2.150374 3.063880 6.536089 6.092121 1.102787 4.086048 3.103326 6.809892 6.903399 7.258492 6.686050 6.053807 6.803455 0.000000 4.677547 3.768038 4.813585 5.623797 4.869516 4.754994 4.161548 3.258350 5.009401 4.117000 2.771629 2.160936 3.471994 6.035322 6.438878 1.101982 3.489859 2.551211 6.024456 6.491103 6.853038 6.855530 6.675081 7.148201 1.777179 0.000000 4.162599 2.541928 4.821823 4.900392 5.575086 4.921583 4.098921 2.769087 4.968124 4.598691 3.460341 2.185400 2.733498 6.345518 6.405880 1.098079 2.615137 3.767097 6.475295 6.970585 6.937447 7.065988 6.603477 6.909743 1.774172 1.777476 0.000000 4.271745 3.402616 2.651868 5.065751 6.003127 4.099636 2.697322 2.148782 4.780992 5.009062 4.838934 3.767438 3.277419 5.051032 6.073012 4.188393 1.104214 5.378322 4.991434 6.071350 5.162558 6.694085 6.743935 6.069750 5.157994 4.576703 3.679033 0.000000 4.064320 2.416507 3.869856 4.753838 6.096748 4.647164 3.437955 2.172722 4.933774 5.025199 4.412048 3.052740 2.703921 5.924761 6.328486 2.952700 1.099667 4.948071 6.007227 6.799799 6.222445 7.065807 6.750929 6.507893 3.781649 3.526629 2.156286 1.780404 0.000000 4.699001 3.661453 2.903262 5.680399 5.715983 4.284397 2.904126 2.173621 5.074628 4.775054 4.198596 3.167557 3.423544 5.334899 6.534014 3.149887 1.103441 4.421911 5.107803 6.230957 5.782040 7.033577 7.141403 6.813398 4.223000 3.186008 2.719170 1.764737 1.782116 0.000000 C13H15O2(1-) 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 0 188.13789999999995 AuxInfo=1/0/N:16,15,14,17,11,10,13,1,7,12,9,6,8,4,3/CRV:5.3,8.3,9.3,14.1,15.1/rA:30C3HO1O1HCC3CCCC3CCCCCCHHHHHHHHHHHHH/rB:;;s1;;;s3s6;s7;s1s6;s5s6s9;s10;s8s11;s1s2s8s12;s6;s9;s12;s8;s11;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.8577550 0.6726629 0.5264780 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= 299 299 299 299 299 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 1 1 -653.719670749756 -653.719670750 1 6.470054758052e+02 -3.638016731288e+03 1.286828493898e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4294967296 LenX= 4294778490 LenY= 4294688049 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= 30. Will process 31 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111 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. 8990 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=848644103. 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= 40755 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 93 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 90 vectors produced by pass 0 Test12= 1.36D-14 1.08D-09 XBig12= 1.78D+02 8.55D+00. AX will form 90 AO Fock derivatives at one time. 90 vectors produced by pass 1 Test12= 1.36D-14 1.08D-09 XBig12= 4.53D+01 1.24D+00. 90 vectors produced by pass 2 Test12= 1.36D-14 1.08D-09 XBig12= 3.97D-01 6.42D-02. 90 vectors produced by pass 3 Test12= 1.36D-14 1.08D-09 XBig12= 1.32D-03 4.25D-03. 90 vectors produced by pass 4 Test12= 1.36D-14 1.08D-09 XBig12= 2.66D-06 2.10D-04. 67 vectors produced by pass 5 Test12= 1.36D-14 1.08D-09 XBig12= 3.30D-09 4.60D-06. 23 vectors produced by pass 6 Test12= 1.36D-14 1.08D-09 XBig12= 3.94D-12 1.65D-07. 3 vectors produced by pass 7 Test12= 1.36D-14 1.08D-09 XBig12= 3.98D-15 4.78D-09. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 543 with 93 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 195.12 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 205.141 4.793 193.445 1.676 -14.250 186.782 206.213 1.033 248.877 -0.889 -26.135 227.430 (Enter /cm/shared/apps/spack/cpu/opt/spack/linux-centos8-zen/gcc-8.3.1/gaussian-16.C.01-po5bqktfeugvmjyga3v7eigbecnokxng/g16/l716.exe) PT3223.900S 2023-01-26T01:00:23.000 -19.15379 -19.10652 -10.27363 -10.23523 -10.22493 -10.21430 -10.21342 -10.20694 -10.20586 -10.20079 -10.20079 -10.19771 -10.19672 -10.19522 -10.14276 -1.01253 -0.96221 -0.88179 -0.82872 -0.73039 -0.71798 -0.70512 -0.69260 -0.64929 -0.63301 -0.59413 -0.55079 -0.54301 -0.48935 -0.46890 -0.45132 -0.43508 -0.41401 -0.40915 -0.40472 -0.39879 -0.39469 -0.38920 -0.38220 -0.37493 -0.37251 -0.36529 -0.36036 -0.35500 -0.34499 -0.32871 -0.32672 -0.31223 -0.28572 -0.27703 -0.25039 -0.24279 -0.20871 -0.18883 -0.11040 0.02870 0.05962 0.09994 0.10257 0.12120 0.12817 0.13389 0.14535 0.15208 0.15706 0.16898 0.17187 0.17570 0.18334 0.19558 0.19830 0.21253 0.22816 0.23163 0.24616 0.26115 0.27445 0.27715 0.29107 0.30295 0.30693 0.32218 0.33373 0.34673 0.35031 0.38744 0.39969 0.40521 0.41404 0.43918 0.44988 0.45595 0.47161 0.48834 0.50473 0.51159 0.52709 0.52923 0.54175 0.56464 0.57160 0.58505 0.59392 0.62190 0.62916 0.64005 0.65032 0.65232 0.66643 0.67955 0.68464 0.68923 0.69445 0.69667 0.70229 0.70451 0.70973 0.71703 0.71797 0.72112 0.72196 0.72492 0.73380 0.73620 0.73776 0.75284 0.75861 0.76349 0.77341 0.77585 0.77985 0.78471 0.79174 0.80250 0.80658 0.81394 0.82847 0.85815 0.85976 0.86919 0.88873 0.90350 0.90503 0.94134 0.97084 0.98009 0.99755 1.01231 1.02385 1.05197 1.08760 1.12587 1.13628 1.14178 1.15828 1.18307 1.19942 1.24035 1.24674 1.28916 1.32385 1.33161 1.34186 1.36459 1.44671 1.45718 1.47887 1.49014 1.51213 1.53613 1.54701 1.57284 1.57771 1.58556 1.58860 1.59086 1.59835 1.60697 1.61985 1.63957 1.66181 1.66699 1.69943 1.71413 1.72378 1.74519 1.75733 1.78143 1.79232 1.81057 1.81755 1.82136 1.83519 1.83874 1.84822 1.85833 1.86678 1.87569 1.87931 1.89524 1.90218 1.90649 1.91179 1.92132 1.93483 1.94034 1.95439 1.96564 1.97225 1.98641 1.99110 2.00097 2.02394 2.03902 2.05013 2.06855 2.08611 2.10006 2.11205 2.11830 2.14211 2.15409 2.16050 2.18108 2.20723 2.22151 2.23813 2.29320 2.31118 2.32505 2.35244 2.37048 2.39003 2.40529 2.41177 2.42062 2.43965 2.45287 2.46478 2.48398 2.50243 2.51625 2.55013 2.56665 2.57818 2.58582 2.59322 2.60647 2.63641 2.64918 2.66940 2.70179 2.72331 2.72483 2.76362 2.79021 2.80394 2.81276 2.82250 2.83260 2.85263 2.86833 2.89149 2.90920 2.93270 2.96143 2.97441 2.97681 2.99841 3.01325 3.01955 3.02211 3.03173 3.04228 3.06925 3.07529 3.09468 3.19249 3.22560 3.24281 3.31397 3.44544 3.52502 3.67217 3.70607 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 C H O O H C C C C C C C C C C C C H H H H H H H H H H H H H 0.341972 0.015086 -0.379023 -0.284365 0.027877 -0.353252 0.321607 -0.391583 -0.384800 -0.062707 -0.066781 -0.273411 -0.078679 0.059521 0.076452 0.045111 0.048472 -0.024403 0.033387 0.021078 0.028286 0.026249 0.035111 0.031659 0.041897 0.038772 0.025015 0.027247 0.026300 0.027904 -1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 3 4 6 7 8 9 10 11 12 13 14 15 16 17 C O O C C C C C C C C C C C C 0.341972 -0.379023 -0.284365 -0.353252 0.321607 -0.391583 -0.384800 -0.034830 -0.091184 -0.273411 -0.063593 0.142272 0.169472 0.150794 0.129923 -1.00000 4.79198732e-02 -3.69398367e-01 1.46364074e-01 2.05140617e+02 4.79328132e+00 1.93444817e+02 1.67555865e+00 -1.42503493e+01 1.86781796e+02 -315.7494 -0.0008 -0.0005 0.0003 3.3637 20.0596 25.0965 93.8404 100.1304 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -315.7386 93.7066 100.1032 101.4552 133.7699 150.3042 158.7891 174.0993 221.1257 248.7245 266.4531 297.3149 321.9638 328.4698 356.1760 397.7812 415.1708 444.0772 470.4446 484.2606 494.7489 533.8640 567.8724 586.7604 648.1420 673.3475 724.5624 748.5605 813.1440 823.3706 844.3536 884.4614 945.4347 949.2718 961.9650 991.8513 1014.1095 1028.7683 1041.0552 1066.5605 1080.3649 1086.2249 1106.4334 1135.0105 1155.7367 1191.9787 1237.5996 1250.5664 1293.7479 1318.6201 1321.5139 1362.9343 1374.5364 1379.4307 1383.1849 1399.2946 1428.9484 1429.8500 1431.9636 1440.6977 1443.1932 1445.3873 1449.3566 1455.9499 1464.5627 1469.7508 1517.1891 1658.1032 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