Gaussian 16 GINC-EXP-1-01 WTGUO Title Card Required ES64L-G16RevC.01 8-Jan-2023 Gaussian 16 3-Jul-2019 ES64L-G16RevC.01 31 31 55 55 290 (5D, 7F) def2SVP 87 87 C1[X(C13H16O2)] C1[X(C13H16O2)] RPBE1PBE def2SVP FOpt #p opt=(recalc=30,gdiis) freq scrf=(smd,solvent=thf) def2svp em=gd3bjpbe1pbe 188.13789999999995 0 1 AuxInfo=1/0/N:16,15,17,14,10,8,7,4,3,2,6,5,1,11,12/CRV:5.3,6.3,9.3,11.3,14.1,15.1/rA:31CCC3CCC3CC3HC3O1O1HCCCCHHHHHHHHHHHHHH/rB:s1;s2;s1s3;s2;s1;s5s6;s4;s2;s5s8;s3;s6;s7;s1;s7;s8;s5;s4;s10;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g16 Output=30.log nprocshared=16 mem=32GB #p opt=(recalc=30,gdiis) freq scrf=(smd,solvent=thf) def2svp em=gd3bj 1/10=4,18=20,19=11,26=3,38=1,71=30/1,3 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 1/10=4,18=20,19=11,26=3,71=30/3(3) 2/9=110/2 7/9=1,25=1,44=-1/16 99//99 2/9=110/2 3/5=43,7=101,11=2,25=1,30=1,70=32205,71=2,72=20,74=-13,124=41,140=1/1,2,3 4/5=5,16=3,69=1/1 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 7/10=1,25=1/1,2,3,16 1/18=20,19=11,26=3,71=30/3(-8) 2/9=110/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 7/9=1,25=1,44=-1/16 99/9=1/99 Title Card Required 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 12 12 12 12 12 12 12 12 1 12 16 16 1 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 15.9949146 15.9949146 1.0078250 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 1 0 0 0 1 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /cm/shared/apps/spack/cpu/opt/spack/linux-centos8-zen/gcc-8.3.1/gaussian-16.C.01-po5bqktfeugvmjyga3v7eigbecnokxng/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 1 1 1 1 2 2 2 3 3 4 4 5 5 5 6 6 7 7 8 8 10 14 14 14 15 15 15 16 16 16 17 17 17 2 4 6 14 3 5 9 4 11 8 18 7 10 17 7 12 13 15 10 16 19 20 21 22 23 24 25 26 27 28 29 30 31 1.5594 1.5609 1.5168 1.527 1.5204 1.5483 1.1072 1.5284 1.2035 1.5061 1.1061 1.5446 1.5217 1.5297 1.5218 1.2077 1.1175 1.5319 1.3443 1.5018 1.1005 1.1135 1.1136 1.113 1.114 1.1131 1.1128 1.1128 1.1135 1.1133 1.1134 1.1137 1.1129 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 2 2 2 4 4 6 1 1 1 3 3 5 2 2 4 1 1 1 3 3 8 2 2 2 7 7 10 1 1 7 5 5 5 6 6 13 4 4 10 5 5 8 1 1 1 20 20 21 7 7 7 23 23 24 8 8 8 26 26 27 5 5 5 29 29 30 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 10 10 10 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 4 6 14 6 14 14 3 5 9 5 9 9 4 11 11 3 8 18 8 18 18 7 10 17 10 17 17 7 12 12 6 13 15 13 15 15 10 16 16 8 19 19 20 21 22 21 22 22 23 24 25 24 25 25 26 27 28 27 28 28 29 30 31 30 31 31 87.2398 104.9442 116.0589 116.5236 114.9513 113.95 85.2985 100.9817 114.6849 114.1537 116.8915 118.6318 89.8262 134.8596 135.3138 84.9749 112.5117 117.79 101.6679 114.7514 118.8859 102.2013 108.2676 111.8822 106.5836 114.6719 112.5294 108.6454 124.9437 126.4102 101.1669 109.0711 116.5035 106.3332 114.0178 109.0904 116.6533 118.8367 124.3186 119.5857 119.0594 121.2834 110.4604 110.6082 111.8565 108.2616 107.7597 107.7593 110.8608 111.0897 112.0627 107.2994 107.2153 108.1014 112.1891 109.834 109.9884 107.9902 108.1244 108.6214 111.0418 110.4723 111.6107 107.8549 107.7838 107.9281 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 4 4 4 6 6 6 14 14 14 2 2 2 6 6 6 14 14 14 2 2 4 4 14 14 2 2 2 4 4 4 6 6 6 1 1 5 5 9 9 1 1 1 3 3 3 9 9 9 2 2 2 11 11 11 1 1 3 3 18 18 2 2 2 10 10 10 17 17 17 2 2 7 7 17 17 2 2 2 7 7 7 10 10 10 1 1 1 12 12 12 5 5 5 6 6 6 13 13 13 4 4 16 16 4 4 4 10 10 10 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 2 2 2 2 2 2 2 2 2 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 14 14 14 14 14 14 14 14 14 3 3 3 3 3 3 5 5 5 5 5 5 5 5 5 4 4 4 4 4 4 8 8 8 8 8 8 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 17 17 17 17 17 17 17 17 17 7 7 7 7 7 7 15 15 15 15 15 15 15 15 15 10 10 10 10 16 16 16 16 16 16 3 5 9 3 5 9 3 5 9 3 8 18 3 8 18 3 8 18 7 12 7 12 7 12 20 21 22 20 21 22 20 21 22 4 11 4 11 4 11 7 10 17 7 10 17 7 10 17 1 8 18 1 8 18 10 16 10 16 10 16 6 13 15 6 13 15 6 13 15 8 19 8 19 8 19 29 30 31 29 30 31 29 30 31 5 13 15 5 13 15 23 24 25 23 24 25 23 24 25 5 19 5 19 26 27 28 26 27 28 -26.2078 87.5121 -143.7029 -142.943 -29.2231 99.5619 90.315 -155.9651 -27.1801 26.0728 -74.4905 141.4613 131.4091 30.8458 -113.2024 -91.4853 167.9514 23.9032 2.3642 -177.349 -92.081 88.2058 130.3935 -49.3197 -170.9907 69.1666 -50.9621 -71.296 168.8613 48.7325 66.9151 -52.9276 -173.0563 26.7748 -153.4307 -73.1641 106.6304 142.1241 -38.0814 45.3719 -66.8926 168.5384 135.115 22.8504 -101.7185 -80.8295 166.9059 42.337 -26.7605 85.2206 -145.1094 153.4466 -94.5723 35.0977 37.1725 -147.6353 -52.1841 123.0081 -179.2114 -4.0192 -43.8077 68.0031 -168.0043 69.7087 -178.4805 -54.4879 -165.0694 -53.2585 70.7341 21.2151 -161.8189 -88.0856 88.8804 145.3978 -37.6362 -58.793 60.8295 -179.0837 57.0006 176.6231 -63.29 179.0455 -61.332 58.7549 25.5438 -88.3413 151.4135 -154.7483 91.3666 -28.8786 -177.37 -58.1583 62.8809 65.2992 -175.4891 -54.4499 -53.3873 65.8244 -173.1364 -6.1336 176.9697 178.9665 2.0698 -178.9918 60.8952 -58.6036 -4.1955 -124.3084 116.1927 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 305 A 290 A 487 305 1065.8281165444 31 1.00e+00 60 F IExCor= 1009 DFT=T Ex+Corr=PBE1PBE ExCW=0 ScaHFX= 0.250000 ScaDFX= 0.750000 0.750000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=141 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt Berny optimization. local minimum Step number 4 out of a maximum of 186 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00169 0.00240 0.00288 0.00306 0.00434 0.00666 0.00854 0.01263 0.01489 0.01625 0.01851 0.02004 0.02189 0.02719 0.03059 0.03393 0.03762 0.04053 0.04098 0.04165 0.04194 0.04226 0.04272 0.04364 0.04465 0.04557 0.04780 0.05069 0.05315 0.05400 0.06197 0.06770 0.07129 0.08505 0.09314 0.10383 0.10681 0.11400 0.11580 0.11708 0.11737 0.11854 0.12832 0.13381 0.13816 0.13984 0.14274 0.14472 0.14660 0.14845 0.14902 0.16126 0.16958 0.17515 0.18968 0.19391 0.19993 0.21108 0.22191 0.23916 0.24843 0.25974 0.27407 0.29427 0.29848 0.30125 0.30913 0.31627 0.32053 0.32058 0.32084 0.32097 0.32139 0.32150 0.32188 0.32348 0.32420 0.32436 0.32515 0.32853 0.33067 0.33348 0.33743 0.34869 0.53788 0.89370 0.90193 1 2 0.00034113 0.00000008 0.00000018 0.00000018 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 2.94583 2.97552 2.87500 2.85473 2.85809 2.94962 2.07853 2.89379 2.26524 2.86960 2.07468 2.93101 2.86421 2.86789 2.86835 2.27846 2.09828 2.85746 2.53625 2.81496 2.06760 2.07961 2.08050 2.08119 2.07867 2.07881 2.07963 2.07742 2.08464 2.08504 2.08074 2.08092 2.08076 1.51099 1.83843 2.07131 2.03319 1.97545 1.98610 1.49805 1.75876 2.10663 1.98746 2.08230 1.96564 1.56724 2.35876 2.34673 1.47746 1.97077 2.06468 1.79404 2.09413 1.99212 1.76596 1.90252 1.96301 1.86859 1.99120 1.96036 1.88511 2.18979 2.20802 1.77654 1.85820 2.07129 1.82604 1.99701 1.91366 2.02290 2.06521 2.19261 2.09202 2.07208 2.11688 1.91923 1.93775 1.94346 1.88798 1.88842 1.88529 1.91837 1.94613 1.94352 1.88597 1.87550 1.89202 1.94834 1.93141 1.93232 1.89567 1.89377 1.85958 1.93544 1.93333 1.93711 1.88931 1.88668 1.88003 -0.46591 1.51553 -2.59238 -2.50008 -0.51864 1.65663 1.53481 -2.76694 -0.59166 0.46056 -1.31347 2.57783 2.30078 0.52674 -1.86514 -1.63075 2.87840 0.48652 0.03984 -3.07841 -1.59844 1.56650 2.33778 -0.78047 -3.04862 1.14580 -0.95564 -1.31698 2.87744 0.77600 1.05651 -1.03226 -3.13370 0.47923 -2.51709 -1.26506 2.02180 2.62778 -0.36854 0.79931 -1.16608 2.93105 2.37337 0.40799 -1.77807 -1.46899 2.84881 0.66275 -0.47494 1.48543 -2.56435 2.52312 -1.79969 0.43371 0.65599 -2.55686 -0.90702 2.16332 3.08009 -0.13276 -0.77983 1.12796 -2.98853 1.21116 3.11894 -0.99755 -2.89183 -0.98405 1.18264 0.35998 -2.85192 -1.53684 1.53445 2.54758 -0.66431 -1.03540 1.06278 -3.13278 0.96313 3.06131 -1.13425 3.09367 -1.09134 0.99628 0.46024 -1.47211 2.71661 -2.70500 1.64583 -0.44864 3.08663 -1.10549 1.01031 0.98753 3.07859 -1.08879 -1.05733 1.03373 -3.13365 -0.10288 3.11086 3.11588 0.04644 -3.07802 1.09159 -0.96623 -0.01530 -2.12888 2.09650 0.00000 0.00003 -0.00002 -0.00003 0.00001 0.00002 0.00000 0.00001 0.00002 -0.00002 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00005 -0.00001 -0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00001 0.00001 0.00001 0.00001 -0.00001 0.00002 -0.00000 0.00001 0.00002 -0.00002 0.00001 -0.00001 0.00001 0.00000 -0.00000 -0.00000 -0.00001 0.00001 -0.00000 0.00001 -0.00001 -0.00001 0.00001 -0.00001 0.00001 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00000 -0.00001 -0.00001 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 0.00000 0.00000 0.00001 -0.00001 -0.00000 0.00000 -0.00001 0.00001 0.00002 0.00001 -0.00000 -0.00002 -0.00001 0.00001 -0.00000 0.00000 -0.00000 -0.00001 -0.00001 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00001 0.00000 0.00002 0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00001 0.00001 0.00000 0.00001 0.00001 0.00000 -0.00000 -0.00000 -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 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-0.00042 -0.00066 -0.00028 -0.00039 -0.00026 -0.00037 -0.00021 -0.00032 -0.00035 -0.00027 -0.00030 -0.00026 -0.00019 -0.00022 -0.00042 -0.00035 -0.00037 -0.00010 -0.00034 0.00001 -0.00023 0.00039 0.00015 0.00008 0.00011 0.00008 0.00014 0.00017 0.00015 -0.00004 -0.00001 -0.00004 0.00013 0.00004 0.00040 0.00040 0.00031 0.00067 0.00019 0.00015 0.00011 0.00008 0.00019 0.00015 -0.00031 -0.00032 -0.00042 -0.00031 -0.00032 -0.00041 -0.00030 -0.00031 -0.00040 -0.00011 -0.00003 -0.00005 0.00002 -0.00008 -0.00001 0.00001 0.00000 0.00001 -0.00004 -0.00004 -0.00003 -0.00003 -0.00004 -0.00002 0.00038 0.00038 0.00049 0.00049 0.00049 0.00060 0.00028 0.00023 0.00028 0.00023 0.00019 0.00023 0.00026 0.00021 0.00026 -0.00003 -0.00011 0.00000 -0.00008 -0.00006 -0.00000 -0.00009 -0.00010 -0.00004 -0.00013 -0.00002 0.00020 -0.00006 -0.00010 -0.00007 0.00021 0.00002 0.00004 0.00003 -0.00012 0.00001 0.00002 0.00004 -0.00001 -0.00004 0.00001 0.00003 -0.00018 -0.00000 0.00000 0.00001 0.00002 0.00004 -0.00000 0.00001 0.00003 0.00001 0.00002 0.00001 0.00001 0.00002 0.00002 0.00002 -0.00006 0.00012 0.00011 -0.00010 0.00023 -0.00024 0.00015 -0.00014 0.00034 -0.00012 0.00007 -0.00021 0.00000 0.00010 -0.00006 0.00004 -0.00010 -0.00018 0.00014 -0.00027 0.00031 -0.00005 0.00001 -0.00001 -0.00001 0.00003 0.00002 -0.00006 -0.00003 0.00009 -0.00008 -0.00001 0.00010 0.00002 0.00006 -0.00009 -0.00005 0.00008 -0.00003 0.00004 -0.00002 -0.00002 -0.00006 -0.00012 0.00009 0.00002 0.00003 0.00005 -0.00001 -0.00001 0.00004 -0.00004 -0.00002 0.00003 -0.00000 -0.00001 -0.00001 -0.00003 -0.00001 0.00006 0.00000 -0.00002 0.00003 -0.00000 -0.00001 0.00001 0.00014 0.00004 -0.00014 0.00025 0.00015 -0.00003 0.00038 0.00029 0.00011 -0.00015 -0.00032 -0.00048 -0.00005 -0.00022 -0.00038 -0.00029 -0.00045 -0.00062 -0.00032 -0.00044 -0.00028 -0.00040 -0.00025 -0.00038 -0.00056 -0.00046 -0.00050 -0.00044 -0.00034 -0.00038 -0.00060 -0.00051 -0.00055 -0.00012 -0.00038 -0.00003 -0.00030 0.00040 0.00013 0.00007 0.00010 0.00007 0.00016 0.00019 0.00016 -0.00013 -0.00010 -0.00013 0.00015 0.00006 0.00040 0.00044 0.00034 0.00068 0.00020 0.00016 0.00012 0.00007 0.00015 0.00011 -0.00031 -0.00033 -0.00039 -0.00032 -0.00034 -0.00040 -0.00029 -0.00030 -0.00037 -0.00010 -0.00004 -0.00004 0.00002 -0.00008 -0.00002 -0.00002 -0.00004 -0.00003 -0.00008 -0.00009 -0.00008 -0.00005 -0.00007 -0.00006 0.00040 0.00043 0.00051 0.00053 0.00056 0.00063 0.00016 0.00010 0.00016 0.00013 0.00007 0.00014 0.00014 0.00008 0.00014 -0.00005 -0.00012 -0.00001 -0.00008 -0.00006 -0.00001 -0.00008 -0.00011 -0.00006 -0.00013 2.94581 2.97572 2.87495 2.85463 2.85802 2.94983 2.07854 2.89383 2.26527 2.86948 2.07468 2.93103 2.86425 2.86788 2.86832 2.27847 2.09831 2.85728 2.53624 2.81496 2.06761 2.07963 2.08054 2.08119 2.07869 2.07884 2.07965 2.07744 2.08465 2.08506 2.08076 2.08094 2.08078 1.51093 1.83856 2.07142 2.03309 1.97568 1.98586 1.49820 1.75863 2.10697 1.98734 2.08237 1.96543 1.56724 2.35885 2.34667 1.47750 1.97067 2.06450 1.79418 2.09385 1.99243 1.76591 1.90254 1.96301 1.86858 1.99123 1.96038 1.88505 2.18977 2.20811 1.77646 1.85820 2.07139 1.82606 1.99707 1.91357 2.02284 2.06529 2.19257 2.09207 2.07206 2.11686 1.91917 1.93763 1.94356 1.88800 1.88845 1.88534 1.91836 1.94612 1.94356 1.88593 1.87548 1.89205 1.94834 1.93140 1.93231 1.89564 1.89376 1.85964 1.93544 1.93331 1.93714 1.88930 1.88667 1.88003 -0.46577 1.51557 -2.59252 -2.49983 -0.51849 1.65660 1.53519 -2.76665 -0.59156 0.46041 -1.31379 2.57735 2.30072 0.52652 -1.86552 -1.63103 2.87795 0.48591 0.03952 -3.07885 -1.59872 1.56609 2.33753 -0.78084 -3.04917 1.14534 -0.95614 -1.31741 2.87710 0.77562 1.05590 -1.03277 -3.13425 0.47912 -2.51747 -1.26509 2.02150 2.62818 -0.36841 0.79938 -1.16598 2.93112 2.37353 0.40817 -1.77792 -1.46912 2.84871 0.66262 -0.47479 1.48549 -2.56395 2.52356 -1.79935 0.43439 0.65619 -2.55670 -0.90690 2.16339 3.08024 -0.13265 -0.78014 1.12763 -2.98893 1.21084 3.11861 -0.99795 -2.89212 -0.98435 1.18228 0.35988 -2.85195 -1.53688 1.53447 2.54750 -0.66433 -1.03542 1.06274 -3.13281 0.96306 3.06122 -1.13433 3.09361 -1.09141 0.99622 0.46064 -1.47168 2.71712 -2.70448 1.64639 -0.44800 3.08679 -1.10540 1.01047 0.98767 3.07866 -1.08865 -1.05719 1.03381 -3.13351 -0.10294 3.11074 3.11587 0.04636 -3.07808 1.09158 -0.96631 -0.01540 -2.12894 2.09637 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000051 0.000008 0.001626 0.000341 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -7.804445e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 1 1 1 1 2 2 2 3 3 4 4 5 5 5 6 6 7 7 8 8 10 14 14 14 15 15 15 16 16 16 17 17 17 2 4 6 14 3 5 9 4 11 8 18 7 10 17 7 12 13 15 10 16 19 20 21 22 23 24 25 26 27 28 29 30 31 1.5589 1.5746 1.5214 1.5107 1.5124 1.5609 1.0999 1.5313 1.1987 1.5185 1.0979 1.551 1.5157 1.5176 1.5179 1.2057 1.1104 1.5121 1.3421 1.4896 1.0941 1.1005 1.101 1.1013 1.1 1.1001 1.1005 1.0993 1.1031 1.1034 1.1011 1.1012 1.1011 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 2 2 2 4 4 6 1 1 1 3 3 5 2 2 4 1 1 1 3 3 8 2 2 2 7 7 10 1 1 7 5 5 5 6 6 13 4 4 10 5 5 8 1 1 1 20 20 21 7 7 7 23 23 24 8 8 8 26 26 27 5 5 5 29 29 30 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 10 10 10 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 4 6 14 6 14 14 3 5 9 5 9 9 4 11 11 3 8 18 8 18 18 7 10 17 10 17 17 7 12 12 6 13 15 13 15 15 10 16 16 8 19 19 20 21 22 21 22 22 23 24 25 24 25 25 26 27 28 27 28 28 29 30 31 30 31 31 86.5734 105.3346 118.6774 116.4934 113.1848 113.7953 85.8317 100.7696 120.7011 113.8732 119.3072 112.623 89.7963 135.1467 134.4576 84.6519 112.9166 118.2974 102.7911 119.9847 114.1401 101.1823 109.0065 112.4723 107.0622 114.0875 112.3203 108.0089 125.4658 126.5102 101.7882 106.4672 118.6762 104.6246 114.4202 109.6449 115.9034 118.3278 125.627 119.864 118.7214 121.2885 109.9638 111.0251 111.3522 108.173 108.1984 108.0194 109.9145 111.5052 111.3553 108.058 107.4582 108.4047 111.6319 110.6616 110.7136 108.6136 108.5052 106.546 110.8924 110.7717 110.9883 108.2493 108.099 107.7176 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 4 4 4 6 6 6 14 14 14 2 2 2 6 6 6 14 14 14 2 2 4 4 14 14 2 2 2 4 4 4 6 6 6 1 1 5 5 9 9 1 1 1 3 3 3 9 9 9 2 2 2 11 11 11 1 1 3 3 18 18 2 2 2 10 10 10 17 17 17 2 2 7 7 17 17 2 2 2 7 7 7 10 10 10 1 1 1 12 12 12 5 5 5 6 6 6 13 13 13 4 4 16 16 4 4 4 10 10 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 2 2 2 2 2 2 2 2 2 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 14 14 14 14 14 14 14 14 14 3 3 3 3 3 3 5 5 5 5 5 5 5 5 5 4 4 4 4 4 4 8 8 8 8 8 8 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 17 17 17 17 17 17 17 17 17 7 7 7 7 7 7 15 15 15 15 15 15 15 15 15 10 10 10 10 16 16 16 16 16 3 5 9 3 5 9 3 5 9 3 8 18 3 8 18 3 8 18 7 12 7 12 7 12 20 21 22 20 21 22 20 21 22 4 11 4 11 4 11 7 10 17 7 10 17 7 10 17 1 8 18 1 8 18 10 16 10 16 10 16 6 13 15 6 13 15 6 13 15 8 19 8 19 8 19 29 30 31 29 30 31 29 30 31 5 13 15 5 13 15 23 24 25 23 24 25 23 24 25 5 19 5 19 26 27 28 26 27 -26.6946 86.8337 -148.5323 -143.2441 -29.7159 94.9181 87.9379 -158.5338 -33.8998 26.3884 -75.2564 147.699 131.8248 30.18 -106.8645 -93.435 164.9202 27.8756 2.2828 -176.38 -91.5836 89.7536 133.9452 -44.7176 -174.6728 65.6496 -54.754 -75.4573 164.8652 44.4615 60.5334 -59.1441 -179.5478 27.4581 -144.2186 -72.4826 115.8407 150.5608 -21.1159 45.7968 -66.8114 167.9367 135.9842 23.376 -101.876 -84.1668 163.225 37.973 -27.2119 85.109 -146.9264 144.5643 -103.1148 24.8498 37.5854 -146.4972 -51.9684 123.9491 176.4761 -7.6064 -44.6807 64.6272 -171.2304 69.3945 178.7024 -57.1552 -165.6898 -56.3819 67.7605 20.6253 -163.4027 -88.0543 87.9177 145.9657 -38.0622 -59.3239 60.893 -179.4953 55.1834 175.4003 -64.988 177.254 -62.5292 57.0826 26.3697 -84.3458 155.6501 -154.9854 94.2992 -25.7049 176.851 -63.3401 57.8867 56.5814 176.3903 -62.3829 -60.5806 59.2282 -179.5449 -5.8948 178.2389 178.527 2.6607 -176.3576 62.5433 -55.3607 -0.8765 -121.9756 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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) -0.0357612001 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 0 188.13789999999995 AuxInfo=1/0/N:16,15,17,14,10,8,7,4,3,2,6,5,1,11,12/CRV:5.3,6.3,9.3,11.3,14.1,15.1/rA:31CCC3CCC3CC3HC3O1O1HCCCCHHHHHHHHHHHHHH/rB:s1;s2;s1s3;s2;s1;s5s6;s4;s2;s5s8;s3;s6;s7;s1;s7;s8;s5;s4;s10;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.559364 0.000000 2.086748 1.520378 0.000000 1.560883 2.152568 1.528430 0.000000 2.397665 1.548326 2.575916 2.775006 0.000000 1.516769 2.439686 3.364769 2.617524 2.368975 0.000000 2.468266 2.407064 3.661416 3.386399 1.544589 1.521788 0.000000 2.550488 2.730678 2.352799 1.506136 2.478435 2.908419 3.215530 0.000000 2.258245 1.107220 2.249510 3.124158 2.294820 3.077606 2.922600 3.836139 0.000000 2.844038 2.487959 2.706814 2.427362 1.521701 2.831095 2.458252 1.344293 3.507212 0.000000 3.246326 2.518167 1.203468 2.529816 3.525682 4.565662 4.770562 3.212445 2.934963 3.575798 0.000000 2.420268 3.611849 4.383573 3.359512 3.513641 1.207739 2.440557 3.621892 4.202496 3.734289 5.578322 0.000000 2.917739 2.685582 4.150013 4.124443 2.182319 2.126296 1.117498 4.201937 2.759726 3.437509 5.191293 2.943112 0.000000 1.526951 2.618240 2.938324 2.603611 3.791633 2.551961 3.676317 3.918926 2.772785 4.361225 3.835569 3.020947 3.781827 0.000000 3.804388 3.841725 4.937607 4.461031 2.616185 2.561330 1.531933 3.854080 4.413406 2.961875 6.021791 2.951775 2.171503 5.036667 0.000000 3.874592 4.204653 3.544867 2.589523 3.902399 4.145446 4.546062 1.501770 5.301967 2.517704 4.125134 4.572322 5.597146 5.079176 4.869174 0.000000 3.801610 2.550053 3.500010 4.125685 1.529703 3.783051 2.588104 3.709941 2.817300 2.537589 4.100256 4.904356 2.790136 5.047865 3.282135 4.992827 0.000000 2.295600 3.126314 2.230531 1.106120 3.880216 3.380813 4.384998 2.258650 3.969086 3.420023 2.905264 3.855227 5.095352 2.792763 5.408027 2.787615 5.218104 0.000000 3.915061 3.497765 3.710909 3.455489 2.270144 3.675005 3.049039 2.134180 4.441860 1.100524 4.434746 4.449270 4.025866 5.439558 3.039605 2.778949 2.784091 4.368953 0.000000 2.181778 3.564245 3.703012 2.961933 4.559432 2.878603 4.261705 4.238192 3.858191 4.885763 4.591874 2.913224 4.478576 1.113503 5.435885 5.164119 5.934480 2.825372 5.924751 0.000000 2.183698 2.964886 3.683738 3.553372 4.054690 2.773119 3.688982 4.730297 2.767296 4.923551 4.562014 3.191663 3.469086 1.113554 5.057952 5.995727 5.147218 3.881984 5.961296 1.804711 0.000000 2.199033 2.846788 2.749999 2.810721 4.267143 3.517066 4.483703 4.268967 2.850399 4.802203 3.335767 4.092511 4.567487 1.113004 5.915527 5.364572 5.379150 2.809500 5.902714 1.798533 1.798571 0.000000 4.318015 4.590108 5.759176 5.170674 3.566868 2.880789 2.191636 4.724280 5.045953 3.988874 6.893623 2.882227 2.480036 5.327096 1.114012 5.687124 4.247320 6.029367 4.110825 5.599872 5.198125 6.311970 0.000000 4.597464 4.289353 5.422395 5.188987 2.889291 3.521503 2.193845 4.459360 4.751772 3.328477 6.397790 4.039106 2.564378 5.866371 1.113097 5.458807 3.001598 6.206609 3.148403 6.384668 5.829735 6.662306 1.793733 0.000000 3.987819 4.189560 4.997079 4.292281 2.939403 2.816082 2.205887 3.415336 4.966411 2.682575 6.064470 3.043671 3.114928 5.318995 1.112837 4.145403 3.760657 5.150144 2.566397 5.579653 5.546754 6.177836 1.792554 1.801975 0.000000 4.677328 4.833155 4.338600 3.540515 4.196803 4.706233 4.829007 2.180796 5.927650 2.682268 4.881335 5.116465 5.919513 6.000516 4.845036 1.112786 5.074405 3.877200 2.476360 6.127849 6.839389 6.348619 5.702986 5.280882 3.992686 0.000000 4.033345 4.732801 4.149699 2.878326 4.521434 4.166565 4.851567 2.151731 5.817462 3.255324 4.832469 4.301268 5.903214 5.063291 5.098555 1.113498 5.775637 2.798062 3.572392 4.907903 6.003092 5.446004 5.743641 5.845100 4.307380 1.800989 0.000000 4.357706 4.557410 3.551332 2.864068 4.505200 4.934802 5.364281 2.153586 5.596855 3.213071 3.815537 5.439549 6.352137 5.412671 5.846956 1.113349 5.480234 2.814791 3.514412 5.524345 6.406263 5.475758 6.704861 6.383792 5.193441 1.802400 1.808628 0.000000 4.098193 2.807058 3.990893 4.737237 2.191471 4.068809 2.843877 4.588870 2.637665 3.505531 4.560755 5.177381 2.586086 5.108206 3.660614 5.962236 1.113354 5.810057 3.848882 6.075335 4.978016 5.425837 4.436214 3.331869 4.385149 6.124489 6.678838 6.441195 0.000000 4.229201 2.814810 3.331560 4.240240 2.184534 4.532467 3.543548 3.830584 3.067866 2.814012 3.612689 5.695387 3.801489 5.432172 4.287130 4.993230 1.113750 5.263122 3.021738 6.355103 5.654110 5.555612 5.300062 4.015770 4.607190 5.075998 5.909950 5.267802 1.800106 0.000000 4.585387 3.527175 4.428858 4.843903 2.198279 4.269005 2.900651 4.132144 3.878397 2.810888 5.047761 5.261174 3.188293 5.920459 3.039608 5.239445 1.112872 5.938845 2.630865 6.721708 6.010551 6.355014 4.019759 2.439255 3.451386 5.090742 6.018023 5.831726 1.798583 1.800553 0.000000 C13H16O2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 188.13789999999995 AuxInfo=1/0/N:16,15,17,14,10,8,7,4,3,2,6,5,1,11,12/CRV:5.3,6.3,9.3,11.3,14.1,15.1/rA:31CCC3CCC3CC3HC3O1O1HCCCCHHHHHHHHHHHHHH/rB:s1;s2;s1s3;s2;s1;s5s6;s4;s2;s5s8;s3;s6;s7;s1;s7;s8;s5;s4;s10;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.7853008 0.6348887 0.5823295 -19.20687 -19.20229 -10.32414 -10.31519 -10.26279 -10.25506 -10.25299 -10.25149 -10.24343 -10.24275 -10.23405 -10.23269 -10.23225 -10.22869 -10.22748 -1.06449 -1.06065 -0.93574 -0.83462 -0.81302 -0.75923 -0.73204 -0.70457 -0.69764 -0.67316 -0.61575 -0.58365 -0.57231 -0.53226 -0.50905 -0.49907 -0.47908 -0.47371 -0.46239 -0.45458 -0.43739 -0.43058 -0.42466 -0.41493 -0.40847 -0.40314 -0.39807 -0.39775 -0.39564 -0.38577 -0.37674 -0.36960 -0.36516 -0.35382 -0.34037 -0.32572 -0.31271 -0.27247 -0.25268 -0.23666 -0.01720 -0.01135 0.01795 0.07054 0.08766 0.09068 0.11197 0.11372 0.12165 0.13140 0.13619 0.13880 0.14278 0.14500 0.15485 0.16144 0.16672 0.16973 0.17136 0.18288 0.20835 0.22364 0.23173 0.23660 0.24108 0.25045 0.25848 0.26131 0.27549 0.29998 0.30862 0.32035 0.33656 0.34133 0.37976 0.41363 0.43357 0.43770 0.44403 0.45549 0.46851 0.47341 0.48070 0.49793 0.50740 0.51529 0.54083 0.54913 0.55477 0.58539 0.59214 0.59768 0.61217 0.61459 0.63201 0.63348 0.64092 0.64686 0.65149 0.66020 0.66634 0.67024 0.67441 0.67847 0.68149 0.68418 0.68587 0.69284 0.69467 0.69989 0.70553 0.71025 0.71385 0.71982 0.72125 0.73098 0.73836 0.74001 0.75058 0.75316 0.76598 0.77520 0.79358 0.80375 0.81254 0.83193 0.85681 0.87207 0.88318 0.90943 0.91850 0.93635 0.96505 0.98655 0.98808 1.01661 1.02577 1.04898 1.07755 1.10506 1.11904 1.15915 1.17264 1.18951 1.20062 1.22884 1.25978 1.26936 1.28353 1.30041 1.30944 1.34386 1.34649 1.41383 1.42953 1.45425 1.47376 1.50925 1.52368 1.52795 1.53651 1.54319 1.54713 1.56541 1.57273 1.59949 1.60873 1.62245 1.63777 1.66238 1.67051 1.69485 1.70496 1.71257 1.73126 1.74378 1.76291 1.76889 1.77494 1.77587 1.78321 1.79106 1.79571 1.80129 1.80928 1.81133 1.81958 1.83173 1.83486 1.84195 1.85808 1.86250 1.87570 1.90503 1.90778 1.91952 1.93181 1.95225 1.95564 1.98135 1.98967 1.99171 2.00878 2.03445 2.04525 2.05068 2.06616 2.08035 2.08446 2.11599 2.13251 2.14642 2.17317 2.18539 2.20315 2.22280 2.23859 2.24817 2.26600 2.27717 2.28793 2.31585 2.34219 2.35257 2.35998 2.38678 2.41745 2.43160 2.43507 2.45997 2.46635 2.48207 2.49987 2.50836 2.52312 2.54097 2.56095 2.57317 2.58226 2.60811 2.63172 2.65134 2.69206 2.70446 2.71424 2.72241 2.73796 2.75701 2.76895 2.78202 2.80161 2.82738 2.83701 2.87047 2.89935 2.90884 2.92491 2.93035 2.93622 2.94722 2.95845 2.96547 2.98677 3.01213 3.02199 3.04151 3.08171 3.10829 3.20385 3.22265 3.32533 3.42038 3.42355 3.66247 3.67346 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 C C C C C C C C H C O O H C C C C H H H H H H H H H H H H H H -0.428836 -0.077322 0.258743 -0.076132 -0.251390 0.219738 -0.099490 -0.050225 0.051676 -0.089696 -0.206783 -0.221442 0.080666 0.063459 -0.012547 0.018429 0.040574 0.045905 0.040281 0.062520 0.058783 0.054823 0.057665 0.053683 0.053761 0.054592 0.068789 0.069273 0.049278 0.055324 0.055900 -0.00000 -1.6176 -0.9643 -0.5993 1.9763 -97.8239 -89.7569 -88.0431 9.3368 11.1970 -7.5980 -5.9493 2.1178 3.8315 9.3368 11.1970 -7.5980 -30.2303 -6.2710 1.6807 8.4254 4.8454 11.8663 1.5256 -3.2897 -7.3727 2.3459 -1500.3513 -1082.8309 -879.5132 26.4575 54.1977 18.1368 -19.6613 10.0515 -10.7235 -422.9811 -403.6838 -330.1073 -21.4925 13.2657 7.3326 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 188.13789999999995 AuxInfo=1/0/N:16,15,17,14,10,8,7,4,3,2,6,5,1,11,12/CRV:5.3,6.3,9.3,11.3,14.1,15.1/rA:31CCC3CCC3CC3HC3O1O1HCCCCHHHHHHHHHHHHHH/rB:s1;s2;s1s3;s2;s1;s5s6;s4;s2;s5s8;s3;s6;s7;s1;s7;s8;s5;s4;s10;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.558868 0.000000 2.091599 1.512436 0.000000 1.574579 2.148476 1.531326 0.000000 2.403273 1.560872 2.575775 2.764138 0.000000 1.521385 2.449299 3.376645 2.632715 2.381496 0.000000 2.458948 2.404370 3.657086 3.381520 1.551026 1.517868 0.000000 2.578243 2.750638 2.383389 1.518529 2.474757 2.934145 3.225014 0.000000 2.321787 1.099910 2.264033 3.163328 2.228660 3.106365 2.872651 3.843363 0.000000 2.858888 2.504904 2.727377 2.426498 1.515676 2.847585 2.466269 1.342123 3.465386 0.000000 3.212834 2.508956 1.198711 2.520542 3.573177 4.563752 4.785404 3.290624 2.921541 3.668382 0.000000 2.428372 3.620080 4.401746 3.388869 3.524812 1.205709 2.436259 3.659155 4.239725 3.756558 5.573938 0.000000 2.843908 2.604510 4.067300 4.061028 2.148246 2.094730 1.110362 4.171738 2.627167 3.414189 5.109583 2.928762 0.000000 1.510657 2.640511 2.934919 2.575719 3.810960 2.539938 3.677562 3.905957 2.943868 4.357188 3.750792 2.992893 3.740986 0.000000 3.801111 3.843548 4.963310 4.494526 2.634952 2.547184 1.512103 3.922360 4.331931 3.029854 6.086494 2.934624 2.155985 5.014253 0.000000 3.879592 4.210799 3.565461 2.582944 3.894120 4.151197 4.547721 1.489612 5.300442 2.519798 4.208791 4.592968 5.564863 5.026621 4.952200 0.000000 3.798438 2.559373 3.501019 4.109057 1.517622 3.777523 2.574924 3.695048 2.706860 2.519449 4.177804 4.894215 2.756053 5.076972 3.267273 4.979820 0.000000 2.307289 3.147403 2.287072 1.097871 3.856650 3.353448 4.347356 2.207912 4.072450 3.376066 2.946793 3.828198 5.017576 2.779288 5.388288 2.696493 5.201422 0.000000 3.918205 3.509146 3.734900 3.452150 2.255710 3.671607 3.041151 2.126896 4.376378 1.094128 4.555998 4.450485 4.004639 5.423710 3.105822 2.792158 2.761060 4.314439 0.000000 2.151361 3.563392 3.718769 2.948656 4.529812 2.800399 4.194373 4.205921 3.996102 4.842076 4.542827 2.810392 4.379425 1.100482 5.339058 5.096733 5.911053 2.831974 5.860825 0.000000 2.165084 2.968126 3.640641 3.521541 4.095517 2.806120 3.736416 4.733587 2.906581 4.942529 4.421465 3.216614 3.479313 1.100952 5.074484 5.963191 5.193502 3.859000 5.973520 1.782950 0.000000 2.169449 2.894398 2.737933 2.727023 4.300333 3.496232 4.496512 4.212677 3.096758 4.782938 3.225233 4.043008 4.549241 1.101319 5.902492 5.250035 5.447698 2.741813 5.876272 1.783533 1.781894 0.000000 4.230275 4.539825 5.713819 5.115134 3.557272 2.779748 2.151631 4.710346 4.946938 3.997600 6.875667 2.756141 2.491704 5.214942 1.099987 5.680393 4.248761 5.906692 4.132945 5.392735 5.148022 6.210274 0.000000 4.601204 4.311744 5.489980 5.261122 2.953494 3.499628 2.171670 4.594341 4.643039 3.478277 6.525899 3.998363 2.506767 5.839892 1.100060 5.628069 3.041007 6.231529 3.332599 6.282381 5.817479 6.664958 1.780530 0.000000 4.025705 4.193655 5.037883 4.361136 2.911989 2.846195 2.170134 3.495901 4.891261 2.717620 6.150589 3.102402 3.084483 5.338352 1.100495 4.256101 3.666261 5.165082 2.570702 5.543895 5.602397 6.185689 1.774091 1.784844 0.000000 4.680857 4.830310 4.336459 3.521063 4.185185 4.724651 4.845065 2.152860 5.893940 2.677603 4.954381 5.157054 5.910109 5.950593 4.964833 1.099324 5.052174 3.774391 2.492437 6.056204 6.818604 6.236871 5.751202 5.502125 4.128259 0.000000 4.041990 4.737495 4.175675 2.887353 4.504481 4.166465 4.841369 2.143712 5.833558 3.244557 4.898960 4.319543 5.866231 5.008608 5.159670 1.103142 5.748334 2.711828 3.558689 4.838753 5.973124 5.319643 5.706266 5.975800 4.416536 1.788740 0.000000 4.345449 4.567860 3.577110 2.836514 4.512655 4.924006 5.366083 2.144526 5.609604 3.235674 3.917222 5.432069 6.310616 5.333055 5.929262 1.103357 5.501897 2.708871 3.563928 5.437176 6.336104 5.331023 6.689497 6.565987 5.299166 1.787697 1.768494 0.000000 4.088172 2.812328 3.990185 4.718865 2.169650 4.046814 2.805045 4.568691 2.528880 3.476384 4.618809 5.146209 2.528673 5.153406 3.583430 5.939278 1.101082 5.804395 3.807873 6.062538 5.040164 5.534104 4.394938 3.257475 4.244919 6.090761 6.641996 6.452603 0.000000 4.230216 2.823038 3.342427 4.231497 2.168204 4.528595 3.525474 3.825535 2.953094 2.804153 3.724872 5.689158 3.743229 5.462628 4.281370 4.996471 1.101177 5.269266 3.015865 6.348615 5.682168 5.628404 5.296352 4.075158 4.532854 5.059824 5.899914 5.317004 1.784477 0.000000 4.563303 3.520784 4.411170 4.802825 2.170862 4.246543 2.882373 4.086211 3.760096 2.764869 5.118914 5.234167 3.184917 5.924977 3.030338 5.197902 1.101093 5.879691 2.577118 6.663111 6.049733 6.391213 4.052120 2.523003 3.320987 5.046475 5.957250 5.828604 1.782715 1.778478 0.000000 C13H16O2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 188.13789999999995 AuxInfo=1/0/N:16,15,17,14,10,8,7,4,3,2,6,5,1,11,12/CRV:5.3,6.3,9.3,11.3,14.1,15.1/rA:31CCC3CCC3CC3HC3O1O1HCCCCHHHHHHHHHHHHHH/rB:s1;s2;s1s3;s2;s1;s5s6;s4;s2;s5s8;s3;s6;s7;s1;s7;s8;s5;s4;s10;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.7882082 0.6304950 0.5784189 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 304 304 304 304 304 MxSgAt= 31 MxSgA2= 31. NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 304 304 304 304 304 MxSgAt= 31 MxSgA2= 31. 1 Using compressed storage, NAtomX= 31. Will process 32 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 7.4257, EpsInf= 1.9740) Direct CPHF calculation. Differentiating once with respect to 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. 9295 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=908438573. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 42195 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. MDV= 4294967296 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 0. There are 96 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 90 vectors produced by pass 0 Test12= 1.35D-14 1.04D-09 XBig12= 1.55D-01 7.64D-02. AX will form 90 AO Fock derivatives at one time. 90 vectors produced by pass 1 Test12= 1.35D-14 1.04D-09 XBig12= 4.80D-02 4.45D-02. 90 vectors produced by pass 2 Test12= 1.35D-14 1.04D-09 XBig12= 4.65D-04 3.25D-03. 90 vectors produced by pass 3 Test12= 1.35D-14 1.04D-09 XBig12= 2.12D-06 1.88D-04. 90 vectors produced by pass 4 Test12= 1.35D-14 1.04D-09 XBig12= 6.22D-09 1.21D-05. 69 vectors produced by pass 5 Test12= 1.35D-14 1.04D-09 XBig12= 9.88D-12 3.73D-07. 23 vectors produced by pass 6 Test12= 1.35D-14 1.04D-09 XBig12= 1.12D-14 7.20D-09. InvSVY: IOpt=1 It= 1 EMax= 5.00D-16 Solved reduced A of dimension 542 with 96 vectors. End of Minotr F.D. properties file 721 does not exist. 0.000 0.000 0.000 0.000 0.000 0.000 205.202 2.213 181.995 1.762 12.956 189.731 -6.36406396e-01 -3.79401391e-01 -2.35780868e-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 31 6 6 6 6 6 6 6 6 1 6 8 8 1 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.007626903 0.002386362 -0.007301861 0.001080694 0.016418814 -0.011147288 0.006459564 -0.009542796 0.017089928 0.005794099 0.019292761 -0.002660717 0.009615865 -0.004192406 0.007405774 -0.005407938 -0.000977874 -0.006630112 -0.004766676 -0.009753296 -0.001696219 -0.011530244 -0.005218158 0.009279810 -0.000939471 -0.009265709 0.006982925 0.001743918 0.000073126 0.000265057 -0.003445226 -0.000368339 -0.010553380 0.002385398 -0.001161851 0.001575242 -0.003596786 0.002311227 0.003998078 -0.004211504 0.000270338 -0.001780565 0.000213125 -0.002761210 -0.003281132 -0.000514708 -0.001415185 -0.000149573 0.001988869 -0.001538275 0.002017279 -0.005351702 -0.009391698 0.000722162 0.001218501 0.003344117 -0.003398292 0.006669747 -0.002778289 0.003713429 -0.005476252 0.002721546 0.005410630 -0.003128742 -0.006480120 -0.001737235 0.001390310 0.004431894 0.007742493 -0.003749063 0.005852029 -0.004004179 0.007805751 0.000502015 -0.003195620 0.003952934 0.006317852 -0.004630370 0.004205370 0.001079083 0.006086006 -0.002457341 -0.003963384 -0.005321144 -0.007069642 0.000871286 0.003399731 -0.001883283 -0.004223255 -0.006550650 0.001377528 0.007159398 -0.001650207 0.019292761 0.005889248 (Enter /cm/shared/apps/spack/cpu/opt/spack/linux-centos8-zen/gcc-8.3.1/gaussian-16.C.01-po5bqktfeugvmjyga3v7eigbecnokxng/g16/l716.exe) Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Closed 1 1 1 -654.260090951807 -654.260129630595 -0.000038678788 -654.260129967602 -0.000000337008 -654.260130337901 -0.000000370299 -654.260130358283 -0.000000020382 -654.260130363755 -0.000000005472 -654.260130363974 -0.000000000219 -654.260130364026 -0.000000000052 -654.260130364036 -0.000000000010 -654.260130364 9 6.475122579870e+02 -3.651467226946e+03 1.283749686910e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4294967296 LenX= 4294772268 LenY= 4294678802 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 0.000 0.000 0.000 0.000 0.000 0.000 205.268 2.530 179.908 1.807 13.276 188.225 (Enter /cm/shared/apps/spack/cpu/opt/spack/linux-centos8-zen/gcc-8.3.1/gaussian-16.C.01-po5bqktfeugvmjyga3v7eigbecnokxng/g16/l716.exe) Rotating derivatives to standard orientation. PT5369.700S Sun Jan 8 16:36:37 2023 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 10 11 12 14 15 16 17 C C C C C C C C C O O C C C C -0.428836 -0.025645 0.258743 -0.030227 -0.251390 0.219738 -0.018824 -0.050225 -0.049415 -0.206783 -0.221442 0.239584 0.152563 0.211083 0.201077 -0.00000 -19.20628 -19.20332 -10.32413 -10.31520 -10.26114 -10.25725 -10.25059 -10.25010 -10.24463 -10.24077 -10.22901 -10.22869 -10.22864 -10.22460 -10.22235 -1.06692 -1.06263 -0.93376 -0.83519 -0.81405 -0.76375 -0.73593 -0.70711 -0.70103 -0.67343 -0.61538 -0.58398 -0.57438 -0.53247 -0.51051 -0.50056 -0.47941 -0.47318 -0.46317 -0.45671 -0.44141 -0.43245 -0.42703 -0.41658 -0.40803 -0.40601 -0.40117 -0.39982 -0.39876 -0.38567 -0.37573 -0.37204 -0.36577 -0.35532 -0.33831 -0.32424 -0.31727 -0.27336 -0.25355 -0.23607 -0.01474 -0.00796 0.01705 0.07234 0.08927 0.09335 0.11261 0.11585 0.12447 0.13271 0.13895 0.14036 0.14762 0.15053 0.15776 0.16370 0.16694 0.17206 0.17251 0.18777 0.20979 0.22293 0.22828 0.23730 0.24483 0.25311 0.26264 0.26340 0.28012 0.30032 0.30806 0.32423 0.33395 0.33993 0.37798 0.41017 0.42991 0.43926 0.44364 0.45603 0.46955 0.47564 0.48014 0.49770 0.50279 0.51665 0.53996 0.54691 0.55556 0.58840 0.59397 0.60236 0.61566 0.61829 0.63333 0.63996 0.64777 0.65019 0.65424 0.67030 0.67234 0.67760 0.68132 0.68419 0.68564 0.68910 0.69181 0.69748 0.70095 0.70504 0.70743 0.71369 0.71994 0.72349 0.72389 0.73131 0.73899 0.74376 0.74920 0.75745 0.76874 0.77786 0.79519 0.80930 0.81276 0.83391 0.85566 0.87471 0.88078 0.91077 0.92155 0.93618 0.96487 0.98828 0.99507 1.01358 1.02540 1.04884 1.08656 1.09812 1.12931 1.15049 1.16934 1.18423 1.20848 1.23453 1.26689 1.27285 1.28708 1.29745 1.32233 1.33196 1.35152 1.42337 1.43066 1.46502 1.47711 1.51777 1.52840 1.53184 1.54326 1.55109 1.55736 1.56974 1.58129 1.60095 1.60974 1.62024 1.63044 1.65268 1.66323 1.69651 1.70588 1.71744 1.72783 1.75437 1.76178 1.77085 1.78174 1.78408 1.78828 1.80113 1.80662 1.80976 1.81687 1.82349 1.83108 1.83278 1.84365 1.84759 1.86404 1.87295 1.89162 1.90965 1.91955 1.92765 1.93142 1.95895 1.96315 1.98474 1.98744 2.00408 2.02401 2.03057 2.05276 2.06140 2.06882 2.07851 2.10408 2.12643 2.13792 2.15409 2.17633 2.18583 2.20974 2.22586 2.24646 2.25478 2.26667 2.27788 2.29818 2.32542 2.34554 2.35972 2.37474 2.39123 2.42572 2.44130 2.44966 2.46865 2.47480 2.49492 2.50842 2.52089 2.53722 2.56526 2.57858 2.59086 2.60694 2.62457 2.64536 2.65697 2.69912 2.70427 2.71496 2.72609 2.75014 2.75950 2.78233 2.79019 2.81646 2.82671 2.84948 2.87634 2.90012 2.92494 2.93243 2.95492 2.96267 2.96819 2.97719 2.98518 3.00901 3.03033 3.03445 3.09405 3.11084 3.12407 3.21446 3.22856 3.32027 3.42481 3.43323 3.66501 3.68009 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 C C C C C C C C H C O O H C C C C H H H H H H H H H H H H H H -0.417334 -0.084555 0.280890 -0.093384 -0.265846 0.216332 -0.104293 -0.062333 0.046544 -0.082878 -0.200964 -0.217733 0.077079 0.088808 0.016640 0.037609 0.059831 0.039613 0.033172 0.057214 0.052844 0.048483 0.052448 0.048761 0.046709 0.049874 0.064841 0.063834 0.044666 0.050930 0.052198 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 10 11 12 14 15 16 17 C C C C C C C C C O O C C C C -0.417334 -0.038011 0.280890 -0.053772 -0.265846 0.216332 -0.027214 -0.062333 -0.049706 -0.200964 -0.217733 0.247348 0.164558 0.216158 0.207625 -0.00000 -4.71708965e-01 -3.10644093e-02 7.13640361e-01 0.00000000e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.7611 -1.2057 -0.4228 2.1758 -97.8953 -90.2915 -87.4794 8.8714 11.6161 -6.9575 -6.0066 1.5972 4.4094 8.8714 11.6161 -6.9575 -31.4576 -6.8979 2.4613 8.5843 3.6340 13.8311 0.7864 -3.4428 -7.4152 2.4975 -1523.1712 -1079.9655 -868.0034 24.3589 58.6884 19.1504 -18.8443 14.5975 -8.8084 -424.8032 -405.4270 -327.3915 -19.6769 11.8592 6.5215 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) 0 1-A -654.2601304 7.298E-9 1.759E-5 3.7283272,1.0255969,-4.7539241,-5.5949074,-8.0505452,-6.7827675 C01 [X(C13H16O2)] 0.2059314 -0.8192163 0.1386861 0.|0.|0.|0.|0.|0. 0.000007167 -0.000020845 -0.000038053 -0.000004541 0.000071223 -0.000027755 0.000018521 0.000002188 -0.000008516 -0.000037502 -0.000042189 0.000078778 -0.000002899 -0.000026193 0.000000513 -0.000000984 0.000010405 -0.000009089 -0.000032142 -0.000026861 0.000012059 0.000009073 0.000004932 -0.000026279 0.000010812 -0.000014864 0.000022025 -0.000012127 0.000014828 -0.000004188 0.000001146 0.000012096 0.000024777 -0.000008309 0.000007618 -0.000002875 0.000003659 -0.000008282 -0.000007658 -0.000003201 -0.000023374 0.000014092 0.000021085 0.000046115 -0.000008049 0.000005854 0.000004939 -0.000004466 -0.000005290 -0.000001575 -0.000003134 0.000023320 0.000016754 -0.000011133 -0.000000316 -0.000000721 0.000004896 -0.000006982 -0.000000361 -0.000000829 0.000011550 -0.000011723 -0.000001519 -0.000000851 0.000003614 0.000001707 0.000000692 0.000000847 -0.000006398 0.000007260 -0.000003825 -0.000002035 -0.000005205 0.000003290 -0.000004034 -0.000004352 -0.000006604 0.000003989 -0.000002700 -0.000002569 -0.000004448 0.000003663 0.000002085 0.000006739 0.000005193 -0.000003346 -0.000003900 0.000000302 0.000001492 0.000004268 -0.000001899 -0.000009092 0.000000515 188.13789999999995 AuxInfo=1/0/N:16,15,17,14,10,8,7,4,3,2,6,5,1,11,12/CRV:5.3,6.3,9.3,11.3,14.1,15.1/rA:31CCC3CCC3CC3HC3O1O1HCCCCHHHHHHHHHHHHHH/rB:s1;s2;s1s3;s2;s1;s5s6;s4;s2;s5s8;s3;s6;s7;s1;s7;s8;s5;s4;s10;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 16 GINC-EXP-1-01 WTGUO Title Card Required ES64L-G16RevC.01 87 C1[X(C13H16O2)] RPBE1PBE def2SVP Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPBE1PBE/def2SVP Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 188.13789999999995 AuxInfo=1/0/N:16,15,17,14,10,8,7,4,3,2,6,5,1,11,12/CRV:5.3,6.3,9.3,11.3,14.1,15.1/rA:31CCC3CCC3CC3HC3O1O1HCCCCHHHHHHHHHHHHHH/rB:s1;s2;s1s3;s2;s1;s5s6;s4;s2;s5s8;s3;s6;s7;s1;s7;s8;s5;s4;s10;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Title Card Required Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 12 12 12 12 12 12 12 12 1 12 16 16 1 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 15.9949146 15.9949146 1.0078250 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 1 0 0 0 1 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 3.6000000 5.6000000 5.6000000 1.0000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (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_18416099/Gau-2906202.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 1 1 1 1 2 2 2 3 3 4 4 5 5 5 6 6 7 7 8 8 10 14 14 14 15 15 15 16 16 16 17 17 17 2 4 6 14 3 5 9 4 11 8 18 7 10 17 7 12 13 15 10 16 19 20 21 22 23 24 25 26 27 28 29 30 31 1.5589 1.5746 1.5214 1.5107 1.5124 1.5609 1.0999 1.5313 1.1987 1.5185 1.0979 1.551 1.5157 1.5176 1.5179 1.2057 1.1104 1.5121 1.3421 1.4896 1.0941 1.1005 1.101 1.1013 1.1 1.1001 1.1005 1.0993 1.1031 1.1034 1.1011 1.1012 1.1011 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 2 2 2 4 4 6 1 1 1 3 3 5 2 2 4 1 1 1 3 3 8 2 2 2 7 7 10 1 1 7 5 5 5 6 6 13 4 4 10 5 5 8 1 1 1 20 20 21 7 7 7 23 23 24 8 8 8 26 26 27 5 5 5 29 29 30 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 10 10 10 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 4 6 14 6 14 14 3 5 9 5 9 9 4 11 11 3 8 18 8 18 18 7 10 17 10 17 17 7 12 12 6 13 15 13 15 15 10 16 16 8 19 19 20 21 22 21 22 22 23 24 25 24 25 25 26 27 28 27 28 28 29 30 31 30 31 31 86.5734 105.3346 118.6774 116.4934 113.1848 113.7953 85.8317 100.7696 120.7011 113.8732 119.3072 112.623 89.7963 135.1467 134.4576 84.6519 112.9166 118.2974 102.7911 119.9847 114.1401 101.1823 109.0065 112.4723 107.0622 114.0875 112.3203 108.0089 125.4658 126.5102 101.7882 106.4672 118.6762 104.6246 114.4202 109.6449 115.9034 118.3278 125.627 119.864 118.7214 121.2885 109.9638 111.0251 111.3522 108.173 108.1984 108.0194 109.9145 111.5052 111.3553 108.058 107.4582 108.4047 111.6319 110.6616 110.7136 108.6136 108.5052 106.546 110.8924 110.7717 110.9883 108.2493 108.099 107.7176 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 4 4 4 6 6 6 14 14 14 2 2 2 6 6 6 14 14 14 2 2 4 4 14 14 2 2 2 4 4 4 6 6 6 1 1 5 5 9 9 1 1 1 3 3 3 9 9 9 2 2 2 11 11 11 1 1 3 3 18 18 2 2 2 10 10 10 17 17 17 2 2 7 7 17 17 2 2 2 7 7 7 10 10 10 1 1 1 12 12 12 5 5 5 6 6 6 13 13 13 4 4 16 16 4 4 4 10 10 10 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 2 2 2 2 2 2 2 2 2 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 14 14 14 14 14 14 14 14 14 3 3 3 3 3 3 5 5 5 5 5 5 5 5 5 4 4 4 4 4 4 8 8 8 8 8 8 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 17 17 17 17 17 17 17 17 17 7 7 7 7 7 7 15 15 15 15 15 15 15 15 15 10 10 10 10 16 16 16 16 16 16 3 5 9 3 5 9 3 5 9 3 8 18 3 8 18 3 8 18 7 12 7 12 7 12 20 21 22 20 21 22 20 21 22 4 11 4 11 4 11 7 10 17 7 10 17 7 10 17 1 8 18 1 8 18 10 16 10 16 10 16 6 13 15 6 13 15 6 13 15 8 19 8 19 8 19 29 30 31 29 30 31 29 30 31 5 13 15 5 13 15 23 24 25 23 24 25 23 24 25 5 19 5 19 26 27 28 26 27 28 -26.6946 86.8337 -148.5323 -143.2441 -29.7159 94.9181 87.9379 -158.5338 -33.8998 26.3884 -75.2564 147.699 131.8248 30.18 -106.8645 -93.435 164.9202 27.8756 2.2828 -176.38 -91.5836 89.7536 133.9452 -44.7176 -174.6728 65.6496 -54.754 -75.4573 164.8652 44.4615 60.5334 -59.1441 -179.5478 27.4581 -144.2186 -72.4826 115.8407 150.5608 -21.1159 45.7968 -66.8114 167.9367 135.9842 23.376 -101.876 -84.1668 163.225 37.973 -27.2119 85.109 -146.9264 144.5643 -103.1148 24.8498 37.5854 -146.4972 -51.9684 123.9491 176.4761 -7.6064 -44.6807 64.6272 -171.2304 69.3945 178.7024 -57.1552 -165.6898 -56.3819 67.7605 20.6253 -163.4027 -88.0543 87.9177 145.9657 -38.0622 -59.3239 60.893 -179.4953 55.1834 175.4003 -64.988 177.254 -62.5292 57.0826 26.3697 -84.3458 155.6501 -154.9854 94.2992 -25.7049 176.851 -63.3401 57.8867 56.5814 176.3903 -62.3829 -60.5806 59.2282 -179.5449 -5.8948 178.2389 178.527 2.6607 -176.3576 62.5433 -55.3607 -0.8765 -121.9756 120.1204 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically Berny optimization. local minimum Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. 0.00166 0.00263 0.00304 0.00324 0.00497 0.00654 0.00869 0.01247 0.01491 0.01614 0.01773 0.01972 0.02292 0.02829 0.03075 0.03393 0.03701 0.04024 0.04103 0.04143 0.04268 0.04292 0.04313 0.04371 0.04408 0.04502 0.04813 0.05175 0.05317 0.05493 0.06245 0.06779 0.07277 0.08459 0.09139 0.10266 0.10793 0.11471 0.11865 0.11881 0.11986 0.12044 0.12936 0.13276 0.13918 0.14061 0.14449 0.14675 0.14902 0.15100 0.15152 0.16010 0.17252 0.17841 0.18706 0.19297 0.19863 0.21138 0.22208 0.24154 0.25110 0.25806 0.27158 0.29922 0.31830 0.32170 0.32525 0.33313 0.33546 0.33897 0.34417 0.34426 0.34427 0.34542 0.34592 0.34637 0.34669 0.34720 0.34838 0.34850 0.34953 0.35042 0.35121 0.36123 0.54429 0.90929 0.92873 Angle between quadratic step and forces= 64.25 degrees. 1 2 0.00033324 0.00000008 0.00000005 0.00000002 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 2.94583 2.97552 2.87500 2.85473 2.85809 2.94962 2.07853 2.89379 2.26524 2.86960 2.07468 2.93101 2.86421 2.86789 2.86835 2.27846 2.09828 2.85746 2.53625 2.81496 2.06760 2.07961 2.08050 2.08119 2.07867 2.07881 2.07963 2.07742 2.08464 2.08504 2.08074 2.08092 2.08076 1.51099 1.83843 2.07131 2.03319 1.97545 1.98610 1.49805 1.75876 2.10663 1.98746 2.08230 1.96564 1.56724 2.35876 2.34673 1.47746 1.97077 2.06468 1.79404 2.09413 1.99212 1.76596 1.90252 1.96301 1.86859 1.99120 1.96036 1.88511 2.18979 2.20802 1.77654 1.85820 2.07129 1.82604 1.99701 1.91366 2.02290 2.06521 2.19261 2.09202 2.07208 2.11688 1.91923 1.93775 1.94346 1.88798 1.88842 1.88529 1.91837 1.94613 1.94352 1.88597 1.87550 1.89202 1.94834 1.93141 1.93232 1.89567 1.89377 1.85958 1.93544 1.93333 1.93711 1.88931 1.88668 1.88003 -0.46591 1.51553 -2.59238 -2.50008 -0.51864 1.65663 1.53481 -2.76694 -0.59166 0.46056 -1.31347 2.57783 2.30078 0.52674 -1.86514 -1.63075 2.87840 0.48652 0.03984 -3.07841 -1.59844 1.56650 2.33778 -0.78047 -3.04862 1.14580 -0.95564 -1.31698 2.87744 0.77600 1.05651 -1.03226 -3.13370 0.47923 -2.51709 -1.26506 2.02180 2.62778 -0.36854 0.79931 -1.16608 2.93105 2.37337 0.40799 -1.77807 -1.46899 2.84881 0.66275 -0.47494 1.48543 -2.56435 2.52312 -1.79969 0.43371 0.65599 -2.55686 -0.90702 2.16332 3.08009 -0.13276 -0.77983 1.12796 -2.98853 1.21116 3.11894 -0.99755 -2.89183 -0.98405 1.18264 0.35998 -2.85192 -1.53684 1.53445 2.54758 -0.66431 -1.03540 1.06278 -3.13278 0.96313 3.06131 -1.13425 3.09367 -1.09134 0.99628 0.46024 -1.47211 2.71661 -2.70500 1.64583 -0.44864 3.08663 -1.10549 1.01031 0.98753 3.07859 -1.08879 -1.05733 1.03373 -3.13365 -0.10288 3.11086 3.11588 0.04644 -3.07802 1.09159 -0.96623 -0.01530 -2.12888 2.09650 0.00000 0.00003 -0.00002 -0.00003 0.00001 0.00002 0.00000 0.00001 0.00002 -0.00002 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00005 -0.00001 -0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00001 0.00001 0.00001 0.00001 -0.00001 0.00002 -0.00000 0.00001 0.00002 -0.00002 0.00001 -0.00001 0.00001 0.00000 -0.00000 -0.00000 -0.00001 0.00001 -0.00000 0.00001 -0.00001 -0.00001 0.00001 -0.00001 0.00001 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00000 -0.00001 -0.00001 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 0.00000 0.00000 0.00001 -0.00001 -0.00000 0.00000 -0.00001 0.00001 0.00002 0.00001 -0.00000 -0.00002 -0.00001 0.00001 -0.00000 0.00000 -0.00000 -0.00001 -0.00001 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00001 0.00000 0.00002 0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00001 0.00001 0.00000 0.00001 0.00001 0.00000 -0.00000 -0.00000 -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 0.00001 0.00000 -0.00000 0.00001 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00003 0.00021 -0.00005 -0.00010 -0.00008 0.00023 0.00001 0.00003 0.00002 -0.00015 0.00001 0.00001 0.00004 -0.00000 -0.00005 0.00001 0.00003 -0.00017 -0.00000 -0.00000 0.00001 0.00002 0.00004 0.00000 0.00001 0.00003 0.00001 0.00003 0.00001 0.00001 0.00002 0.00002 0.00002 -0.00008 0.00012 0.00010 -0.00008 0.00023 -0.00024 0.00017 -0.00014 0.00038 -0.00015 0.00009 -0.00025 -0.00000 0.00011 -0.00006 0.00005 -0.00008 -0.00022 0.00015 -0.00028 0.00032 -0.00006 0.00002 -0.00002 0.00001 0.00002 0.00002 -0.00006 -0.00002 0.00008 -0.00007 -0.00002 0.00011 0.00001 0.00006 -0.00010 -0.00006 0.00007 -0.00002 0.00004 -0.00002 -0.00002 -0.00007 -0.00013 0.00010 0.00002 0.00003 0.00005 -0.00001 -0.00002 0.00005 -0.00004 -0.00002 0.00004 0.00000 -0.00001 -0.00001 -0.00003 -0.00001 0.00006 0.00000 -0.00002 0.00003 -0.00001 -0.00001 0.00000 0.00014 0.00002 -0.00019 0.00023 0.00011 -0.00010 0.00038 0.00026 0.00005 -0.00015 -0.00034 -0.00049 -0.00006 -0.00025 -0.00041 -0.00027 -0.00046 -0.00061 -0.00026 -0.00037 -0.00021 -0.00032 -0.00021 -0.00032 -0.00057 -0.00047 -0.00051 -0.00047 -0.00037 -0.00041 -0.00060 -0.00050 -0.00054 -0.00011 -0.00042 -0.00003 -0.00034 0.00046 0.00016 0.00008 0.00009 0.00006 0.00017 0.00018 0.00015 -0.00014 -0.00013 -0.00016 0.00015 0.00008 0.00044 0.00048 0.00041 0.00077 0.00023 0.00016 0.00012 0.00006 0.00014 0.00008 -0.00029 -0.00031 -0.00038 -0.00029 -0.00031 -0.00038 -0.00025 -0.00026 -0.00034 -0.00009 -0.00002 -0.00004 0.00003 -0.00008 -0.00001 -0.00003 -0.00005 -0.00004 -0.00010 -0.00012 -0.00011 -0.00006 -0.00008 -0.00007 0.00036 0.00040 0.00048 0.00047 0.00051 0.00059 0.00021 0.00014 0.00021 0.00016 0.00009 0.00016 0.00018 0.00011 0.00018 -0.00007 -0.00014 -0.00000 -0.00007 -0.00005 -0.00001 -0.00007 -0.00012 -0.00008 -0.00014 -0.00003 0.00021 -0.00005 -0.00010 -0.00008 0.00023 0.00001 0.00003 0.00002 -0.00015 0.00001 0.00001 0.00004 -0.00000 -0.00005 0.00001 0.00003 -0.00017 -0.00000 -0.00000 0.00001 0.00002 0.00004 0.00000 0.00001 0.00003 0.00001 0.00003 0.00001 0.00001 0.00002 0.00002 0.00002 -0.00008 0.00012 0.00010 -0.00008 0.00023 -0.00024 0.00017 -0.00014 0.00038 -0.00015 0.00009 -0.00025 -0.00000 0.00011 -0.00006 0.00005 -0.00008 -0.00022 0.00015 -0.00028 0.00032 -0.00006 0.00002 -0.00002 0.00001 0.00002 0.00002 -0.00006 -0.00002 0.00008 -0.00007 -0.00002 0.00011 0.00001 0.00006 -0.00010 -0.00006 0.00007 -0.00002 0.00004 -0.00002 -0.00002 -0.00007 -0.00013 0.00010 0.00002 0.00003 0.00005 -0.00001 -0.00002 0.00005 -0.00004 -0.00002 0.00004 0.00000 -0.00001 -0.00001 -0.00003 -0.00001 0.00006 0.00000 -0.00002 0.00003 -0.00001 -0.00001 0.00000 0.00014 0.00002 -0.00019 0.00023 0.00011 -0.00010 0.00038 0.00026 0.00005 -0.00015 -0.00034 -0.00049 -0.00006 -0.00025 -0.00041 -0.00027 -0.00046 -0.00061 -0.00026 -0.00037 -0.00021 -0.00032 -0.00021 -0.00032 -0.00057 -0.00047 -0.00051 -0.00047 -0.00037 -0.00041 -0.00060 -0.00050 -0.00054 -0.00011 -0.00042 -0.00003 -0.00034 0.00046 0.00016 0.00008 0.00009 0.00006 0.00017 0.00018 0.00015 -0.00014 -0.00013 -0.00016 0.00015 0.00008 0.00044 0.00048 0.00041 0.00077 0.00023 0.00016 0.00012 0.00006 0.00014 0.00008 -0.00029 -0.00031 -0.00038 -0.00029 -0.00031 -0.00038 -0.00025 -0.00026 -0.00034 -0.00009 -0.00002 -0.00004 0.00003 -0.00008 -0.00001 -0.00003 -0.00005 -0.00004 -0.00010 -0.00012 -0.00011 -0.00006 -0.00008 -0.00007 0.00036 0.00040 0.00048 0.00047 0.00051 0.00059 0.00021 0.00014 0.00021 0.00016 0.00009 0.00016 0.00018 0.00011 0.00018 -0.00007 -0.00014 -0.00000 -0.00007 -0.00005 -0.00001 -0.00007 -0.00012 -0.00008 -0.00014 2.94580 2.97573 2.87495 2.85463 2.85801 2.94985 2.07854 2.89382 2.26526 2.86945 2.07468 2.93103 2.86425 2.86789 2.86831 2.27847 2.09831 2.85729 2.53624 2.81496 2.06761 2.07963 2.08054 2.08120 2.07869 2.07884 2.07965 2.07745 2.08465 2.08506 2.08076 2.08094 2.08078 1.51092 1.83855 2.07141 2.03312 1.97567 1.98586 1.49821 1.75862 2.10701 1.98732 2.08240 1.96539 1.56724 2.35887 2.34666 1.47751 1.97069 2.06446 1.79419 2.09385 1.99244 1.76591 1.90255 1.96299 1.86860 1.99122 1.96038 1.88505 2.18977 2.20810 1.77647 1.85819 2.07140 1.82605 1.99707 1.91357 2.02284 2.06528 2.19259 2.09206 2.07206 2.11687 1.91916 1.93762 1.94357 1.88800 1.88845 1.88534 1.91836 1.94611 1.94356 1.88592 1.87548 1.89206 1.94835 1.93140 1.93231 1.89564 1.89376 1.85964 1.93544 1.93331 1.93714 1.88930 1.88667 1.88003 -0.46577 1.51555 -2.59257 -2.49985 -0.51853 1.65654 1.53518 -2.76668 -0.59162 0.46041 -1.31381 2.57734 2.30071 0.52649 -1.86554 -1.63102 2.87794 0.48591 0.03958 -3.07878 -1.59865 1.56617 2.33757 -0.78079 -3.04918 1.14534 -0.95615 -1.31744 2.87707 0.77559 1.05591 -1.03276 -3.13424 0.47912 -2.51751 -1.26509 2.02146 2.62824 -0.36839 0.79939 -1.16599 2.93111 2.37355 0.40817 -1.77792 -1.46913 2.84868 0.66259 -0.47479 1.48551 -2.56390 2.52360 -1.79928 0.43448 0.65622 -2.55670 -0.90690 2.16338 3.08023 -0.13268 -0.78012 1.12765 -2.98892 1.21087 3.11864 -0.99793 -2.89208 -0.98431 1.18231 0.35989 -2.85194 -1.53687 1.53448 2.54750 -0.66433 -1.03543 1.06274 -3.13282 0.96303 3.06119 -1.13436 3.09360 -1.09142 0.99621 0.46060 -1.47171 2.71709 -2.70453 1.64634 -0.44804 3.08684 -1.10536 1.01052 0.98770 3.07868 -1.08862 -1.05715 1.03384 -3.13347 -0.10296 3.11072 3.11588 0.04637 -3.07807 1.09158 -0.96629 -0.01542 -2.12896 2.09635 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000051 0.000008 0.001623 0.000333 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -8.108788e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 1 1 1 1 2 2 2 3 3 4 4 5 5 5 6 6 7 7 8 8 10 14 14 14 15 15 15 16 16 16 17 17 17 2 4 6 14 3 5 9 4 11 8 18 7 10 17 7 12 13 15 10 16 19 20 21 22 23 24 25 26 27 28 29 30 31 1.5589 1.5746 1.5214 1.5107 1.5124 1.5609 1.0999 1.5313 1.1987 1.5185 1.0979 1.551 1.5157 1.5176 1.5179 1.2057 1.1104 1.5121 1.3421 1.4896 1.0941 1.1005 1.101 1.1013 1.1 1.1001 1.1005 1.0993 1.1031 1.1034 1.1011 1.1012 1.1011 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 2 2 2 4 4 6 1 1 1 3 3 5 2 2 4 1 1 1 3 3 8 2 2 2 7 7 10 1 1 7 5 5 5 6 6 13 4 4 10 5 5 8 1 1 1 20 20 21 7 7 7 23 23 24 8 8 8 26 26 27 5 5 5 29 29 30 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 10 10 10 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 4 6 14 6 14 14 3 5 9 5 9 9 4 11 11 3 8 18 8 18 18 7 10 17 10 17 17 7 12 12 6 13 15 13 15 15 10 16 16 8 19 19 20 21 22 21 22 22 23 24 25 24 25 25 26 27 28 27 28 28 29 30 31 30 31 31 86.5734 105.3346 118.6774 116.4934 113.1848 113.7953 85.8317 100.7696 120.7011 113.8732 119.3072 112.623 89.7963 135.1467 134.4576 84.6519 112.9166 118.2974 102.7911 119.9847 114.1401 101.1823 109.0065 112.4723 107.0622 114.0875 112.3203 108.0089 125.4658 126.5102 101.7882 106.4672 118.6762 104.6246 114.4202 109.6449 115.9034 118.3278 125.627 119.864 118.7214 121.2885 109.9638 111.0251 111.3522 108.173 108.1984 108.0194 109.9145 111.5052 111.3553 108.058 107.4582 108.4047 111.6319 110.6616 110.7136 108.6136 108.5052 106.546 110.8924 110.7717 110.9883 108.2493 108.099 107.7176 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 4 4 4 6 6 6 14 14 14 2 2 2 6 6 6 14 14 14 2 2 4 4 14 14 2 2 2 4 4 4 6 6 6 1 1 5 5 9 9 1 1 1 3 3 3 9 9 9 2 2 2 11 11 11 1 1 3 3 18 18 2 2 2 10 10 10 17 17 17 2 2 7 7 17 17 2 2 2 7 7 7 10 10 10 1 1 1 12 12 12 5 5 5 6 6 6 13 13 13 4 4 16 16 4 4 4 10 10 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 2 2 2 2 2 2 2 2 2 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 14 14 14 14 14 14 14 14 14 3 3 3 3 3 3 5 5 5 5 5 5 5 5 5 4 4 4 4 4 4 8 8 8 8 8 8 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 17 17 17 17 17 17 17 17 17 7 7 7 7 7 7 15 15 15 15 15 15 15 15 15 10 10 10 10 16 16 16 16 16 3 5 9 3 5 9 3 5 9 3 8 18 3 8 18 3 8 18 7 12 7 12 7 12 20 21 22 20 21 22 20 21 22 4 11 4 11 4 11 7 10 17 7 10 17 7 10 17 1 8 18 1 8 18 10 16 10 16 10 16 6 13 15 6 13 15 6 13 15 8 19 8 19 8 19 29 30 31 29 30 31 29 30 31 5 13 15 5 13 15 23 24 25 23 24 25 23 24 25 5 19 5 19 26 27 28 26 27 -26.6946 86.8337 -148.5323 -143.2441 -29.7159 94.9181 87.9379 -158.5338 -33.8998 26.3884 -75.2564 147.699 131.8248 30.18 -106.8645 -93.435 164.9202 27.8756 2.2828 -176.38 -91.5836 89.7536 133.9452 -44.7176 -174.6728 65.6496 -54.754 -75.4573 164.8652 44.4615 60.5334 -59.1441 -179.5478 27.4581 -144.2186 -72.4826 115.8407 150.5608 -21.1159 45.7968 -66.8114 167.9367 135.9842 23.376 -101.876 -84.1668 163.225 37.973 -27.2119 85.109 -146.9264 144.5643 -103.1148 24.8498 37.5854 -146.4972 -51.9684 123.9491 176.4761 -7.6064 -44.6807 64.6272 -171.2304 69.3945 178.7024 -57.1552 -165.6898 -56.3819 67.7605 20.6253 -163.4027 -88.0543 87.9177 145.9657 -38.0622 -59.3239 60.893 -179.4953 55.1834 175.4003 -64.988 177.254 -62.5292 57.0826 26.3697 -84.3458 155.6501 -154.9854 94.2992 -25.7049 176.851 -63.3401 57.8867 56.5814 176.3903 -62.3829 -60.5806 59.2282 -179.5449 -5.8948 178.2389 178.527 2.6607 -176.3576 62.5433 -55.3607 -0.8765 -121.9756 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 305 A 290 A 290 487 305 55 55 1065.9882394827 31 31 31 1.00e+00 60 F IExCor= 1009 DFT=T Ex+Corr=PBE1PBE ExCW=0 ScaHFX= 0.250000 ScaDFX= 0.750000 0.750000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=141 Grimme-D3(BJ) -0.0357902690 PCM SMD-Coulomb. Total charges None Matrix inversion TetraHydroFuran 7.425700 1.974025 0.000000 1.558868 0.000000 2.091599 1.512436 0.000000 1.574579 2.148476 1.531326 0.000000 2.403273 1.560872 2.575775 2.764138 0.000000 1.521385 2.449299 3.376645 2.632715 2.381496 0.000000 2.458948 2.404370 3.657086 3.381520 1.551026 1.517868 0.000000 2.578243 2.750638 2.383389 1.518529 2.474757 2.934145 3.225014 0.000000 2.321787 1.099910 2.264033 3.163328 2.228660 3.106365 2.872651 3.843363 0.000000 2.858888 2.504904 2.727377 2.426498 1.515676 2.847585 2.466269 1.342123 3.465386 0.000000 3.212834 2.508956 1.198711 2.520542 3.573177 4.563752 4.785404 3.290624 2.921541 3.668382 0.000000 2.428372 3.620080 4.401746 3.388869 3.524812 1.205709 2.436259 3.659155 4.239725 3.756558 5.573938 0.000000 2.843908 2.604510 4.067300 4.061028 2.148246 2.094730 1.110362 4.171738 2.627167 3.414189 5.109583 2.928762 0.000000 1.510657 2.640511 2.934919 2.575719 3.810960 2.539938 3.677562 3.905957 2.943868 4.357188 3.750792 2.992893 3.740986 0.000000 3.801111 3.843548 4.963310 4.494526 2.634952 2.547184 1.512103 3.922360 4.331931 3.029854 6.086494 2.934624 2.155985 5.014253 0.000000 3.879592 4.210799 3.565461 2.582944 3.894120 4.151197 4.547721 1.489612 5.300442 2.519798 4.208791 4.592968 5.564863 5.026621 4.952200 0.000000 3.798438 2.559373 3.501019 4.109057 1.517622 3.777523 2.574924 3.695048 2.706860 2.519449 4.177804 4.894215 2.756053 5.076972 3.267273 4.979820 0.000000 2.307289 3.147403 2.287072 1.097871 3.856650 3.353448 4.347356 2.207912 4.072450 3.376066 2.946793 3.828198 5.017576 2.779288 5.388288 2.696493 5.201422 0.000000 3.918205 3.509146 3.734900 3.452150 2.255710 3.671607 3.041151 2.126896 4.376378 1.094128 4.555998 4.450485 4.004639 5.423710 3.105822 2.792158 2.761060 4.314439 0.000000 2.151361 3.563392 3.718769 2.948656 4.529812 2.800399 4.194373 4.205921 3.996102 4.842076 4.542827 2.810392 4.379425 1.100482 5.339058 5.096733 5.911053 2.831974 5.860825 0.000000 2.165084 2.968126 3.640641 3.521541 4.095517 2.806120 3.736416 4.733587 2.906581 4.942529 4.421465 3.216614 3.479313 1.100952 5.074484 5.963191 5.193502 3.859000 5.973520 1.782950 0.000000 2.169449 2.894398 2.737933 2.727023 4.300333 3.496232 4.496512 4.212677 3.096758 4.782938 3.225233 4.043008 4.549241 1.101319 5.902492 5.250035 5.447698 2.741813 5.876272 1.783533 1.781894 0.000000 4.230275 4.539825 5.713819 5.115134 3.557272 2.779748 2.151631 4.710346 4.946938 3.997600 6.875667 2.756141 2.491704 5.214942 1.099987 5.680393 4.248761 5.906692 4.132945 5.392735 5.148022 6.210274 0.000000 4.601204 4.311744 5.489980 5.261122 2.953494 3.499628 2.171670 4.594341 4.643039 3.478277 6.525899 3.998363 2.506767 5.839892 1.100060 5.628069 3.041007 6.231529 3.332599 6.282381 5.817479 6.664958 1.780530 0.000000 4.025705 4.193655 5.037883 4.361136 2.911989 2.846195 2.170134 3.495901 4.891261 2.717620 6.150589 3.102402 3.084483 5.338352 1.100495 4.256101 3.666261 5.165082 2.570702 5.543895 5.602397 6.185689 1.774091 1.784844 0.000000 4.680857 4.830310 4.336459 3.521063 4.185185 4.724651 4.845065 2.152860 5.893940 2.677603 4.954381 5.157054 5.910109 5.950593 4.964833 1.099324 5.052174 3.774391 2.492437 6.056204 6.818604 6.236871 5.751202 5.502125 4.128259 0.000000 4.041990 4.737495 4.175675 2.887353 4.504481 4.166465 4.841369 2.143712 5.833558 3.244557 4.898960 4.319543 5.866231 5.008608 5.159670 1.103142 5.748334 2.711828 3.558689 4.838753 5.973124 5.319643 5.706266 5.975800 4.416536 1.788740 0.000000 4.345449 4.567860 3.577110 2.836514 4.512655 4.924006 5.366083 2.144526 5.609604 3.235674 3.917222 5.432069 6.310616 5.333055 5.929262 1.103357 5.501897 2.708871 3.563928 5.437176 6.336104 5.331023 6.689497 6.565987 5.299166 1.787697 1.768494 0.000000 4.088172 2.812328 3.990185 4.718865 2.169650 4.046814 2.805045 4.568691 2.528880 3.476384 4.618809 5.146209 2.528673 5.153406 3.583430 5.939278 1.101082 5.804395 3.807873 6.062538 5.040164 5.534104 4.394938 3.257475 4.244919 6.090761 6.641996 6.452603 0.000000 4.230216 2.823038 3.342427 4.231497 2.168204 4.528595 3.525474 3.825535 2.953094 2.804153 3.724872 5.689158 3.743229 5.462628 4.281370 4.996471 1.101177 5.269266 3.015865 6.348615 5.682168 5.628404 5.296352 4.075158 4.532854 5.059824 5.899914 5.317004 1.784477 0.000000 4.563303 3.520784 4.411170 4.802825 2.170862 4.246543 2.882373 4.086211 3.760096 2.764869 5.118914 5.234167 3.184917 5.924977 3.030338 5.197902 1.101093 5.879691 2.577118 6.663111 6.049733 6.391213 4.052120 2.523003 3.320987 5.046475 5.957250 5.828604 1.782715 1.778478 0.000000 C13H16O2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 188.13789999999995 AuxInfo=1/0/N:16,15,17,14,10,8,7,4,3,2,6,5,1,11,12/CRV:5.3,6.3,9.3,11.3,14.1,15.1/rA:31CCC3CCC3CC3HC3O1O1HCCCCHHHHHHHHHHHHHH/rB:s1;s2;s1s3;s2;s1;s5s6;s4;s2;s5s8;s3;s6;s7;s1;s7;s8;s5;s4;s10;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.7882082 0.6304950 0.5784189 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 304 304 304 304 304 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 1 1 -654.260130364037 -654.260130364 1 6.475122584933e+02 -3.651467228179e+03 1.283749687637e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4294967296 LenX= 4294772268 LenY= 4294678802 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Using compressed storage, NAtomX= 31. Will process 32 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 7.4257, EpsInf= 1.9740) Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. 9295 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=908438573. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 42195 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. MDV= 4294967296 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 0. There are 96 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 93 vectors produced by pass 0 Test12= 1.35D-14 1.04D-09 XBig12= 1.10D+02 3.24D+00. AX will form 93 AO Fock derivatives at one time. 93 vectors produced by pass 1 Test12= 1.35D-14 1.04D-09 XBig12= 1.79D+01 7.82D-01. 93 vectors produced by pass 2 Test12= 1.35D-14 1.04D-09 XBig12= 2.72D-01 4.75D-02. 93 vectors produced by pass 3 Test12= 1.35D-14 1.04D-09 XBig12= 8.07D-04 2.48D-03. 93 vectors produced by pass 4 Test12= 1.35D-14 1.04D-09 XBig12= 1.37D-06 9.09D-05. 68 vectors produced by pass 5 Test12= 1.35D-14 1.04D-09 XBig12= 1.95D-09 3.10D-06. 24 vectors produced by pass 6 Test12= 1.35D-14 1.04D-09 XBig12= 2.26D-12 1.18D-07. 3 vectors produced by pass 7 Test12= 1.35D-14 1.04D-09 XBig12= 2.60D-15 5.37D-09. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 560 with 96 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 172.02 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 183.886 8.620 164.120 8.403 3.882 168.062 205.268 2.530 179.908 1.807 13.276 188.225 (Enter /cm/shared/apps/spack/cpu/opt/spack/linux-centos8-zen/gcc-8.3.1/gaussian-16.C.01-po5bqktfeugvmjyga3v7eigbecnokxng/g16/l716.exe) PT3484.900S Sun Jan 8 16:40:26 2023 -19.20628 -19.20332 -10.32413 -10.31520 -10.26114 -10.25725 -10.25059 -10.25010 -10.24463 -10.24077 -10.22901 -10.22869 -10.22864 -10.22460 -10.22235 -1.06692 -1.06263 -0.93376 -0.83519 -0.81405 -0.76375 -0.73593 -0.70711 -0.70103 -0.67343 -0.61538 -0.58398 -0.57438 -0.53247 -0.51051 -0.50056 -0.47941 -0.47318 -0.46317 -0.45671 -0.44141 -0.43245 -0.42703 -0.41658 -0.40803 -0.40601 -0.40117 -0.39982 -0.39876 -0.38567 -0.37573 -0.37204 -0.36577 -0.35532 -0.33831 -0.32424 -0.31727 -0.27336 -0.25355 -0.23607 -0.01474 -0.00796 0.01705 0.07234 0.08927 0.09335 0.11261 0.11585 0.12447 0.13271 0.13895 0.14036 0.14762 0.15053 0.15776 0.16370 0.16694 0.17206 0.17251 0.18777 0.20979 0.22293 0.22828 0.23730 0.24483 0.25311 0.26264 0.26340 0.28012 0.30032 0.30806 0.32423 0.33395 0.33993 0.37798 0.41017 0.42991 0.43926 0.44364 0.45603 0.46955 0.47564 0.48014 0.49770 0.50279 0.51665 0.53996 0.54691 0.55556 0.58840 0.59397 0.60236 0.61566 0.61829 0.63333 0.63996 0.64777 0.65019 0.65424 0.67030 0.67234 0.67760 0.68132 0.68419 0.68564 0.68910 0.69181 0.69748 0.70095 0.70504 0.70743 0.71369 0.71994 0.72349 0.72389 0.73131 0.73899 0.74376 0.74920 0.75745 0.76874 0.77786 0.79519 0.80930 0.81276 0.83391 0.85566 0.87471 0.88078 0.91077 0.92155 0.93618 0.96487 0.98828 0.99507 1.01358 1.02540 1.04884 1.08656 1.09812 1.12931 1.15049 1.16934 1.18423 1.20848 1.23453 1.26689 1.27285 1.28708 1.29745 1.32233 1.33196 1.35152 1.42337 1.43066 1.46502 1.47711 1.51777 1.52840 1.53184 1.54326 1.55109 1.55736 1.56974 1.58129 1.60095 1.60974 1.62024 1.63044 1.65268 1.66323 1.69651 1.70588 1.71744 1.72783 1.75437 1.76178 1.77085 1.78174 1.78408 1.78828 1.80113 1.80662 1.80976 1.81687 1.82349 1.83108 1.83278 1.84365 1.84759 1.86404 1.87295 1.89162 1.90965 1.91955 1.92765 1.93142 1.95895 1.96315 1.98474 1.98744 2.00408 2.02401 2.03057 2.05276 2.06140 2.06882 2.07851 2.10408 2.12643 2.13792 2.15409 2.17633 2.18583 2.20974 2.22586 2.24646 2.25478 2.26667 2.27788 2.29818 2.32542 2.34554 2.35972 2.37474 2.39123 2.42572 2.44130 2.44966 2.46865 2.47480 2.49492 2.50842 2.52089 2.53722 2.56526 2.57858 2.59086 2.60694 2.62457 2.64536 2.65697 2.69912 2.70427 2.71496 2.72609 2.75014 2.75950 2.78233 2.79019 2.81646 2.82671 2.84948 2.87634 2.90012 2.92494 2.93243 2.95492 2.96267 2.96819 2.97719 2.98518 3.00901 3.03033 3.03445 3.09405 3.11084 3.12407 3.21446 3.22856 3.32027 3.42481 3.43323 3.66501 3.68009 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 C C C C C C C C H C O O H C C C C H H H H H H H H H H H H H H -0.417334 -0.084555 0.280890 -0.093384 -0.265846 0.216331 -0.104293 -0.062331 0.046544 -0.082879 -0.200964 -0.217733 0.077079 0.088808 0.016639 0.037609 0.059831 0.039613 0.033172 0.057214 0.052844 0.048483 0.052448 0.048761 0.046709 0.049874 0.064841 0.063834 0.044666 0.050930 0.052198 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 10 11 12 14 15 16 17 C C C C C C C C C O O C C C C -0.417334 -0.038011 0.280890 -0.053771 -0.265846 0.216331 -0.027214 -0.062331 -0.049707 -0.200964 -0.217733 0.247348 0.164558 0.216158 0.207625 0.00000 -6.92862939e-01 -4.74367204e-01 -1.66338084e-01 1.83886248e+02 8.62003942e+00 1.64119801e+02 8.40272134e+00 3.88178627e+00 1.68061743e+02 -0.0008 -0.0004 0.0006 6.2772 9.7195 14.3770 85.9746 104.9296 115.7465 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 85.9632 104.9289 115.7416 147.1302 182.5454 209.9732 224.5209 225.6351 233.7496 245.5701 249.5019 257.7534 294.1259 327.5787 373.0736 392.5922 449.2603 466.6298 512.4026 518.1452 539.6713 558.9910 575.2950 630.3726 690.8678 764.6075 805.9393 832.3768 858.7812 872.4581 886.1417 904.4066 932.4608 971.0006 996.9852 1005.2577 1029.6165 1044.5521 1050.9206 1064.4721 1082.7384 1102.0931 1112.4011 1129.4637 1143.9352 1171.6529 1185.0543 1200.7025 1202.5656 1231.7287 1259.6973 1262.0149 1304.9982 1325.4963 1348.2486 1354.8637 1387.7104 1389.1582 1391.2168 1396.4797 1431.2787 1438.8602 1445.6674 1446.4158 1448.8043 1453.9415 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