Gaussian 16 GINC-EXP-1-11 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:19,17,18,16,7,8,1,6,5,3,9,2,4,13,10/CRV:5.3,6.3,11.3,12.3,14.1,15.1/rA:31CC3CCCCC3C3C3O1HHO1HHCCCCHHHHHHHHHHHH/rB:s1;s2;s3;s1s4;s3s4;s6;s7;s5s8;s2;s6;s3;s9;s1;s5;s4;s8;s1;s7;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g16 Output=32.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 12 16 1 1 16 1 1 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 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 0 0 0 0 0 0 0 0 0 0 1 1 0 1 1 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /cm/shared/apps/spack/cpu/opt/spack/linux-centos8-zen/gcc-8.3.1/gaussian-16.C.01-po5bqktfeugvmjyga3v7eigbecnokxng/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 1 1 1 1 2 2 3 3 3 4 4 4 5 5 6 6 7 7 8 8 9 16 16 16 17 17 17 18 18 18 19 19 19 2 5 14 18 3 10 4 6 12 5 6 16 9 15 7 11 8 19 9 17 13 20 21 22 23 24 25 26 27 28 29 30 31 1.5226 1.5444 1.1189 1.531 1.4604 1.2103 1.5176 1.506 1.0903 1.515 1.4997 1.5164 1.5228 1.1152 1.4847 1.0937 1.3493 1.5133 1.3612 1.5174 1.2136 1.1134 1.1135 1.1129 1.1096 1.114 1.1136 1.1138 1.1141 1.1131 1.1105 1.1139 1.1136 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 2 2 2 5 5 14 1 1 3 2 2 2 4 6 3 3 5 5 6 1 1 1 4 4 9 3 3 4 4 7 6 6 8 7 7 9 5 5 8 4 4 4 20 20 21 8 8 8 23 23 24 1 1 1 26 26 27 7 7 7 29 29 30 1 1 1 1 1 1 2 2 2 3 3 3 3 3 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 7 7 7 8 8 8 9 9 9 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 5 14 18 14 18 18 3 10 10 4 6 12 12 12 5 16 6 16 16 4 9 15 9 15 15 7 11 7 11 11 8 19 19 9 17 17 8 13 13 20 21 22 21 22 22 23 24 25 24 25 25 26 27 28 27 28 28 29 30 31 30 31 31 100.5885 105.8149 115.1802 109.0131 116.6128 108.8837 111.2485 124.9941 123.7503 102.1625 115.5313 119.292 123.0093 121.513 110.6455 118.1391 118.3516 118.1422 117.9982 103.0151 110.6688 110.4915 112.9136 110.8256 108.8425 116.0033 119.3749 113.3405 120.2474 115.9001 124.5659 111.6077 123.3367 121.2028 122.2751 116.5008 119.1186 117.5006 123.1446 109.6067 109.7954 112.2042 108.8381 108.2536 108.0673 114.3589 110.1873 111.2317 108.075 104.0394 108.6453 110.6628 110.9135 112.0192 107.5419 108.3057 107.216 113.7951 109.9124 110.5349 104.8684 109.2225 108.2378 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 5 5 14 14 18 18 2 2 2 14 14 14 18 18 18 2 2 2 5 5 5 14 14 14 1 1 1 10 10 10 2 2 12 12 2 2 12 12 3 3 3 6 6 6 16 16 16 5 5 16 16 3 3 3 5 5 5 6 6 6 1 1 4 4 15 15 3 3 4 4 11 11 6 6 19 19 6 6 6 8 8 8 7 7 17 17 7 7 7 9 9 9 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 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 5 5 5 5 5 5 5 5 5 18 18 18 18 18 18 18 18 18 3 3 3 3 3 3 4 4 4 4 6 6 6 6 5 5 5 5 5 5 5 5 5 6 6 6 6 16 16 16 16 16 16 16 16 16 9 9 9 9 9 9 7 7 7 7 7 7 8 8 8 8 19 19 19 19 19 19 9 9 9 9 17 17 17 17 17 17 3 10 3 10 3 10 4 9 15 4 9 15 4 9 15 26 27 28 26 27 28 26 27 28 4 6 12 4 6 12 5 16 5 16 7 11 7 11 1 9 15 1 9 15 1 9 15 7 11 7 11 20 21 22 20 21 22 20 21 22 8 13 8 13 8 13 8 19 8 19 8 19 9 17 9 17 29 30 31 29 30 31 5 13 5 13 23 24 25 23 24 25 34.8054 -146.1373 -78.6113 100.446 161.0659 -19.8768 -32.2274 88.7231 -150.6473 78.7294 -160.3201 -39.6905 -157.5228 -36.5723 84.0573 -174.5561 66.172 -53.5849 -56.9966 -176.2684 63.9747 66.8177 -52.4542 -172.2111 -21.453 -83.2283 118.0017 159.4757 97.7004 -61.0695 -1.0307 139.6025 -138.4942 2.1391 -13.9905 -160.3252 144.2664 -2.0682 21.8215 -97.5856 140.0075 87.8632 -31.5439 -153.9508 -118.8104 121.7826 -0.6244 9.1353 152.4885 -144.2297 -0.8765 161.0798 -79.4145 40.7794 -61.229 58.2767 178.4706 92.1924 -148.3019 -28.108 -81.7327 92.8607 33.1512 -152.2554 156.6614 -28.7452 83.6728 -104.1478 16.2195 -171.6011 -128.8073 43.3721 -16.0982 165.638 172.6113 -5.6524 159.6975 42.4394 -76.9758 -28.0102 -145.2683 95.3164 -10.4365 175.2921 167.9231 -6.3483 -14.4543 107.5065 -131.9438 167.2051 -70.834 49.7156 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 1065.2558257018 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 7 out of a maximum of 186 All quantities printed in internal units (Hartrees-Bohrs-Radians) -0.00007 0.00071 0.00184 0.00257 0.00312 0.00586 0.00815 0.01044 0.01461 0.01719 0.01779 0.01836 0.02177 0.02458 0.03058 0.03477 0.03739 0.03949 0.04062 0.04173 0.04239 0.04283 0.04369 0.04581 0.04671 0.04901 0.05171 0.05261 0.05434 0.05528 0.06055 0.07419 0.08101 0.09097 0.11156 0.11238 0.11616 0.11934 0.12221 0.12773 0.13256 0.13609 0.13619 0.13873 0.14446 0.14790 0.15035 0.15245 0.16447 0.17544 0.19047 0.19865 0.20961 0.21291 0.22422 0.23846 0.25442 0.26467 0.27560 0.28137 0.28399 0.30032 0.30445 0.31085 0.31385 0.31558 0.31815 0.31935 0.32039 0.32056 0.32079 0.32205 0.32302 0.32431 0.32585 0.32744 0.32897 0.32969 0.33550 0.33622 0.35211 0.36067 0.36773 0.45406 0.57473 0.89817 0.90821 1 2 0.00028564 0.00000006 0.00000145 0.00000145 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 2.87371 2.93201 2.09301 2.86157 2.81680 2.28332 2.85939 2.88523 2.06520 2.90291 2.80643 2.83544 2.86259 2.07490 2.81127 2.07148 2.56499 2.82036 2.80366 2.82643 2.30133 2.08205 2.08199 2.07975 2.07227 2.08535 2.07902 2.07783 2.07790 2.07998 2.07172 2.08494 2.08473 1.84625 1.77855 2.00337 1.83240 2.07645 1.89673 1.89182 2.18547 2.20428 1.89146 2.02653 2.07024 2.16125 2.05129 1.87795 2.14592 1.95174 2.07003 2.12067 1.84190 1.92058 1.92540 1.97670 1.93642 1.86372 2.15388 1.95238 2.13583 2.02509 1.97328 2.10750 1.99379 2.18118 2.07970 2.19548 2.00797 2.04413 2.11086 2.12320 1.93455 1.93649 1.93723 1.88292 1.88370 1.88688 1.97299 1.93938 1.90904 1.88767 1.89713 1.85336 1.94287 1.91391 1.95035 1.89310 1.88571 1.87576 1.98415 1.90580 1.92932 1.88946 1.89614 1.85407 0.32860 -2.87103 -1.58301 1.50055 2.65390 -0.54573 -0.36477 1.77365 -2.45757 1.50817 -2.63660 -0.58463 -2.64900 -0.51058 1.54138 3.06209 0.96715 -1.11089 -1.00920 -3.10414 1.10100 1.08426 -1.01068 -3.08872 -0.16172 -1.26509 2.42405 3.03870 1.93534 -0.65871 -0.07309 2.43197 -2.62320 -0.11814 -0.25916 -2.70920 2.34100 -0.10904 0.27162 -1.83042 2.35714 1.41216 -0.68987 -2.78550 -2.26574 1.91541 -0.18022 0.24725 2.78958 -2.34025 0.20208 2.76770 -1.42383 0.67459 -1.07538 1.01626 3.11468 1.47622 -2.71532 -0.61690 -1.27597 1.76005 0.78077 -2.46639 2.91736 -0.32980 1.45867 -1.72165 0.17653 -3.00379 -2.38169 0.72118 -0.12040 3.03035 3.06429 -0.06815 3.12248 1.01073 -1.02291 -0.05973 -2.17147 2.07806 -0.36421 2.88375 2.76918 -0.26604 -0.21102 1.91519 -2.32740 2.93940 -1.21758 0.82302 -0.00000 -0.00001 -0.00000 0.00000 0.00001 -0.00000 0.00000 -0.00001 -0.00000 -0.00001 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00002 0.00001 -0.00005 -0.00001 0.00001 -0.00000 -0.00000 0.00000 0.00001 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00001 -0.00000 -0.00001 -0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00000 -0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00001 0.00000 0.00001 0.00000 0.00004 -0.00004 0.00001 -0.00003 0.00002 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00001 0.00000 0.00000 -0.00000 0.00001 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00002 0.00002 0.00001 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00001 -0.00001 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -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 0.00001 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00001 -0.00000 0.00001 0.00000 -0.00001 0.00001 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00001 -0.00001 -0.00001 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 0.00001 0.00001 -0.00001 0.00001 0.00001 -0.00001 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00001 -0.00000 0.00000 0.00001 0.00001 -0.00001 0.00001 -0.00007 -0.00000 -0.00002 -0.00002 -0.00000 -0.00002 0.00003 -0.00000 -0.00002 0.00001 -0.00001 -0.00001 -0.00003 0.00002 0.00005 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00001 0.00001 0.00001 -0.00001 -0.00005 0.00010 -0.00005 0.00003 -0.00001 0.00001 0.00008 -0.00004 -0.00004 -0.00005 0.00005 -0.00002 0.00001 0.00000 0.00003 -0.00004 0.00009 -0.00001 -0.00006 0.00001 0.00001 -0.00001 -0.00005 -0.00000 0.00004 0.00003 0.00001 -0.00008 0.00001 0.00003 0.00000 0.00003 -0.00004 0.00004 -0.00000 -0.00004 -0.00000 0.00001 -0.00000 -0.00001 -0.00001 -0.00000 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00002 -0.00001 -0.00002 -0.00000 0.00000 -0.00002 0.00002 -0.00002 0.00001 0.00001 0.00001 0.00001 0.00003 -0.00006 -0.00002 0.00002 -0.00009 -0.00000 -0.00013 -0.00005 -0.00018 -0.00010 0.00011 0.00006 0.00011 0.00021 0.00016 0.00021 0.00023 0.00019 0.00023 0.00011 0.00014 0.00014 -0.00003 0.00001 -0.00000 0.00000 0.00004 0.00003 0.00005 0.00004 -0.00002 -0.00004 -0.00004 -0.00011 0.00000 -0.00002 0.00009 0.00007 0.00003 -0.00006 0.00009 -0.00001 -0.00005 -0.00004 -0.00006 -0.00004 -0.00002 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0.00001 -0.00001 -0.00001 0.00001 0.00002 -0.00001 -0.00002 -0.00000 -0.00001 -0.00001 -0.00004 0.00005 -0.00006 0.00007 -0.00002 0.00000 0.00002 -0.00004 0.00000 0.00001 0.00001 -0.00027 0.00021 0.00007 0.00002 -0.00014 0.00015 -0.00014 -0.00018 -0.00021 -0.00025 -0.00030 -0.00034 0.00001 0.00007 -0.00001 0.00005 0.00011 0.00003 0.00017 0.00024 0.00016 0.00013 0.00010 0.00011 -0.00003 -0.00005 -0.00005 0.00008 0.00006 0.00006 0.00021 0.00021 0.00002 0.00025 0.00025 0.00007 -0.00020 -0.00006 -0.00003 0.00011 -0.00015 -0.00019 0.00004 0.00000 0.00012 0.00011 0.00012 0.00009 0.00008 0.00009 0.00005 0.00003 0.00005 0.00005 -0.00002 0.00002 -0.00005 -0.00017 -0.00016 -0.00017 -0.00006 -0.00005 -0.00005 -0.00007 -0.00007 -0.00007 -0.00014 -0.00024 -0.00009 -0.00019 -0.00008 -0.00018 -0.00011 -0.00010 -0.00018 -0.00017 -0.00009 -0.00007 0.00016 0.00023 0.00014 0.00021 -0.00084 -0.00083 -0.00118 -0.00082 -0.00081 -0.00116 -0.00002 0.00008 -0.00008 0.00002 0.00022 0.00011 0.00009 0.00028 0.00017 0.00016 0.00004 0.00003 -0.00003 0.00002 0.00001 -0.00000 0.00002 -0.00006 -0.00000 -0.00006 0.00001 -0.00000 0.00000 0.00000 -0.00003 -0.00001 -0.00002 0.00007 -0.00002 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00001 -0.00000 0.00000 -0.00001 0.00005 -0.00002 -0.00003 -0.00006 0.00013 -0.00012 0.00008 -0.00008 0.00010 0.00010 -0.00005 -0.00005 -0.00007 0.00019 -0.00003 -0.00006 -0.00002 0.00004 -0.00008 0.00007 0.00010 -0.00015 0.00004 -0.00002 -0.00002 0.00001 -0.00000 -0.00001 0.00007 -0.00002 -0.00004 -0.00007 0.00004 0.00001 0.00022 -0.00022 0.00006 -0.00009 0.00003 0.00001 -0.00000 -0.00001 0.00001 0.00002 -0.00002 -0.00000 0.00000 -0.00000 0.00000 -0.00004 0.00007 -0.00007 0.00006 -0.00003 0.00000 0.00000 -0.00002 -0.00001 0.00002 0.00001 -0.00026 0.00023 0.00010 -0.00004 -0.00016 0.00017 -0.00022 -0.00019 -0.00034 -0.00031 -0.00048 -0.00044 0.00011 0.00013 0.00009 0.00026 0.00028 0.00024 0.00040 0.00043 0.00039 0.00023 0.00025 0.00024 -0.00006 -0.00004 -0.00005 0.00008 0.00010 0.00009 0.00026 0.00025 -0.00000 0.00022 0.00021 -0.00004 -0.00020 -0.00008 0.00006 0.00018 -0.00012 -0.00025 0.00013 -0.00001 0.00007 0.00006 0.00007 0.00006 0.00005 0.00006 0.00003 0.00003 0.00003 0.00011 -0.00001 0.00005 -0.00007 -0.00007 -0.00006 -0.00007 0.00003 0.00004 0.00003 0.00008 0.00009 0.00009 -0.00024 -0.00029 -0.00019 -0.00025 -0.00019 -0.00025 -0.00014 -0.00011 -0.00018 -0.00014 -0.00003 0.00001 0.00006 0.00022 0.00001 0.00017 -0.00009 -0.00003 -0.00042 -0.00005 0.00002 -0.00038 0.00011 0.00017 -0.00003 0.00003 0.00030 0.00018 0.00017 0.00045 0.00033 0.00032 2.87375 2.93203 2.09298 2.86159 2.81681 2.28331 2.85941 2.88517 2.06520 2.90285 2.80644 2.83543 2.86259 2.07491 2.81124 2.07147 2.56496 2.82043 2.80363 2.82642 2.30134 2.08205 2.08199 2.07975 2.07228 2.08536 2.07902 2.07783 2.07790 2.07997 2.07177 2.08492 2.08470 1.84619 1.77868 2.00325 1.83249 2.07638 1.89683 1.89192 2.18542 2.20423 1.89139 2.02672 2.07022 2.16119 2.05127 1.87799 2.14584 1.95181 2.07013 2.12052 1.84195 1.92056 1.92538 1.97671 1.93642 1.86371 2.15395 1.95235 2.13579 2.02502 1.97331 2.10750 1.99401 2.18096 2.07976 2.19539 2.00800 2.04414 2.11086 2.12319 1.93456 1.93651 1.93722 1.88291 1.88370 1.88688 1.97299 1.93934 1.90911 1.88759 1.89719 1.85333 1.94288 1.91391 1.95032 1.89308 1.88573 1.87577 1.98390 1.90603 1.92942 1.88942 1.89598 1.85424 0.32838 -2.87122 -1.58335 1.50024 2.65342 -0.54617 -0.36466 1.77378 -2.45748 1.50843 -2.63632 -0.58439 -2.64860 -0.51016 1.54177 3.06232 0.96740 -1.11065 -1.00926 -3.10418 1.10096 1.08435 -1.01058 -3.08862 -0.16147 -1.26484 2.42405 3.03892 1.93554 -0.65875 -0.07329 2.43189 -2.62314 -0.11796 -0.25928 -2.70945 2.34113 -0.10904 0.27169 -1.83035 2.35721 1.41222 -0.68982 -2.78544 -2.26571 1.91543 -0.18019 0.24737 2.78957 -2.34020 0.20200 2.76763 -1.42390 0.67452 -1.07536 1.01630 3.11472 1.47630 -2.71523 -0.61682 -1.27621 1.75976 0.78058 -2.46664 2.91717 -0.33005 1.45853 -1.72176 0.17635 -3.00394 -2.38172 0.72118 -0.12034 3.03056 3.06430 -0.06798 3.12239 1.01071 -1.02333 -0.05978 -2.17146 2.07769 -0.36410 2.88392 2.76915 -0.26601 -0.21072 1.91537 -2.32724 2.93985 -1.21725 0.82334 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000046 0.000008 0.001387 0.000286 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -4.260754e-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 3 3 3 4 4 4 5 5 6 6 7 7 8 8 9 16 16 16 17 17 17 18 18 18 19 19 19 2 5 14 18 3 10 4 6 12 5 6 16 9 15 7 11 8 19 9 17 13 20 21 22 23 24 25 26 27 28 29 30 31 1.5207 1.5516 1.1076 1.5143 1.4906 1.2083 1.5131 1.5268 1.0929 1.5362 1.4851 1.5005 1.5148 1.098 1.4877 1.0962 1.3573 1.4925 1.4836 1.4957 1.2178 1.1018 1.1017 1.1006 1.0966 1.1035 1.1002 1.0995 1.0996 1.1007 1.0963 1.1033 1.1032 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 2 2 2 5 5 14 1 1 3 2 2 2 4 6 3 3 5 5 6 1 1 1 4 4 9 3 3 4 4 7 6 6 8 7 7 9 5 5 8 4 4 4 20 20 21 8 8 8 23 23 24 1 1 1 26 26 27 7 7 7 29 29 30 1 1 1 1 1 1 2 2 2 3 3 3 3 3 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 7 7 7 8 8 8 9 9 9 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 5 14 18 14 18 18 3 10 10 4 6 12 12 12 5 16 6 16 16 4 9 15 9 15 15 7 11 7 11 11 8 19 19 9 17 17 8 13 13 20 21 22 21 22 22 23 24 25 24 25 25 26 27 28 27 28 28 29 30 31 30 31 31 105.7821 101.9036 114.7848 104.9891 118.9719 108.6746 108.3932 125.2182 126.2958 108.3725 116.1115 118.6162 123.8304 117.5305 107.5986 122.9519 111.8266 118.604 121.5057 105.5333 110.0413 110.3172 113.2567 110.9487 106.7832 123.4083 111.8629 122.374 116.0289 113.0604 120.7507 114.2357 124.9726 119.1581 125.792 115.048 117.1198 120.9433 121.6504 110.8417 110.9528 110.9952 107.8832 107.928 108.1104 113.0439 111.1185 109.3797 108.1553 108.6974 106.1896 111.3183 109.6587 111.7466 108.4664 108.0432 107.4731 113.6836 109.1943 110.5422 108.2582 108.6411 106.2305 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 5 5 14 14 18 18 2 2 2 14 14 14 18 18 18 2 2 2 5 5 5 14 14 14 1 1 1 10 10 10 2 2 12 12 2 2 12 12 3 3 3 6 6 6 16 16 16 5 5 16 16 3 3 3 5 5 5 6 6 6 1 1 4 4 15 15 3 3 4 4 11 11 6 6 19 19 6 6 6 8 8 8 7 7 17 17 7 7 7 9 9 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 2 2 2 2 2 2 5 5 5 5 5 5 5 5 5 18 18 18 18 18 18 18 18 18 3 3 3 3 3 3 4 4 4 4 6 6 6 6 5 5 5 5 5 5 5 5 5 6 6 6 6 16 16 16 16 16 16 16 16 16 9 9 9 9 9 9 7 7 7 7 7 7 8 8 8 8 19 19 19 19 19 19 9 9 9 9 17 17 17 17 17 3 10 3 10 3 10 4 9 15 4 9 15 4 9 15 26 27 28 26 27 28 26 27 28 4 6 12 4 6 12 5 16 5 16 7 11 7 11 1 9 15 1 9 15 1 9 15 7 11 7 11 20 21 22 20 21 22 20 21 22 8 13 8 13 8 13 8 19 8 19 8 19 9 17 9 17 29 30 31 29 30 31 5 13 5 13 23 24 25 23 24 18.8275 -164.498 -90.6995 85.975 152.0575 -31.268 -20.8999 101.6225 -140.8084 86.4118 -151.0659 -33.4968 -151.7766 -29.2543 88.3148 175.4447 55.4135 -63.6496 -57.8229 -177.8541 63.0828 62.1237 -57.9075 -176.9705 -9.2661 -72.4844 138.888 174.1048 110.8866 -37.7411 -4.1876 139.3416 -150.2983 -6.7691 -14.8488 -155.2256 134.1295 -6.2473 15.5625 -104.8752 135.0543 80.9109 -39.5268 -159.5974 -129.8176 109.7447 -10.3259 14.1665 159.831 -134.0864 11.5781 158.5778 -81.5797 38.6509 -61.6149 58.2277 178.4582 84.581 -155.5764 -35.3458 -73.1077 100.8434 44.7351 -141.3139 167.1526 -18.8964 83.5755 -98.6433 10.1143 -172.1045 -136.4607 41.3205 -6.8986 173.6262 175.5707 -3.9045 178.9049 57.9108 -58.6086 -3.4222 -124.4163 119.0642 -20.8677 165.2269 158.6624 -15.2429 -12.0905 109.7321 -133.3504 168.4154 -69.762 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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) -0.0354015233 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:19,17,18,16,7,8,1,6,5,3,9,2,4,13,10/CRV:5.3,6.3,11.3,12.3,14.1,15.1/rA:31CC3CCCCC3C3C3O1HHO1HHCCCCHHHHHHHHHHHH/rB:s1;s2;s3;s1s4;s3s4;s6;s7;s5s8;s2;s6;s3;s9;s1;s5;s4;s8;s1;s7;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.522643 0.000000 2.462346 1.460441 0.000000 2.394610 2.317334 1.517635 0.000000 1.544418 2.359638 2.493911 1.514954 0.000000 3.238603 2.509326 1.505970 1.499730 2.588852 0.000000 3.406793 2.805057 2.536298 2.493568 2.815741 1.484695 0.000000 3.234525 3.213221 3.347514 2.878036 2.487718 2.509576 1.349273 0.000000 2.522735 3.122913 3.390444 2.531841 1.522754 2.916579 2.361399 1.361152 0.000000 2.428346 1.210270 2.358310 3.467718 3.469866 3.311313 3.317825 3.787736 3.952742 0.000000 4.285109 3.485618 2.253889 2.257854 3.546549 1.093708 2.195245 3.318787 3.836492 4.195693 0.000000 3.265905 2.209058 1.090350 2.301091 3.433283 2.274503 3.477631 4.409353 4.457847 2.846094 2.612703 0.000000 3.210888 4.125620 4.542279 3.592974 2.344817 4.114810 3.481432 2.265349 1.213572 4.888955 4.991816 5.593875 0.000000 1.118856 2.121050 2.826245 2.783935 2.182421 3.877074 4.349691 4.279820 3.460047 2.981206 4.819606 3.323796 4.042161 0.000000 2.198832 3.310839 3.370052 2.177190 1.115230 3.490558 3.828971 3.363233 2.158578 4.438239 4.314550 4.158079 2.500050 2.407593 0.000000 3.554946 3.631551 2.602593 1.516427 2.600336 2.585340 3.801587 4.184998 3.701433 4.786376 2.790573 2.858546 4.564273 3.545393 2.643207 0.000000 4.469770 4.491926 4.788058 4.391384 3.856328 3.897625 2.511931 1.517446 2.449214 4.808603 4.559639 5.833390 2.726428 5.561594 4.604188 5.648464 0.000000 1.531027 2.578021 3.827301 3.794537 2.616812 4.439601 4.151105 3.613162 2.903697 2.923202 5.529801 4.656101 3.138878 2.169032 3.088164 5.000615 4.417101 0.000000 4.684366 3.761755 3.470531 3.828623 4.306172 2.479770 1.513326 2.520907 3.768696 3.863403 2.698897 4.169357 4.784814 5.620521 5.338618 5.026099 2.993922 5.290843 0.000000 4.154019 4.441421 3.512336 2.161537 2.884382 3.112716 4.089365 4.248327 3.685912 5.616165 3.225930 3.906305 4.361152 4.243417 2.677499 1.113374 5.584002 5.455515 5.349518 0.000000 3.518975 3.823097 3.030129 2.164039 2.865719 3.458218 4.642171 4.917763 4.217383 4.978451 3.781846 3.121748 4.951767 3.165896 2.633992 1.113482 6.394190 4.950817 5.918200 1.811090 0.000000 4.362915 4.094694 2.793076 2.193982 3.553674 2.717209 4.120482 4.786446 4.557994 5.132195 2.515190 2.704289 5.516693 4.338283 3.737634 1.112877 6.233119 5.858348 5.092160 1.803966 1.801931 0.000000 5.297027 5.049314 5.195272 4.961602 4.701580 4.154158 2.712226 2.218756 3.402405 5.236023 4.614978 6.162377 3.803110 6.391304 5.518941 6.187633 1.109625 5.337323 2.610310 6.140393 7.036019 6.611250 0.000000 4.449777 4.547331 5.159514 4.929811 4.177605 4.543280 3.160539 2.170322 2.834960 4.666397 5.332015 6.209090 2.917092 5.555489 4.930444 6.291895 1.113986 4.035526 3.575322 6.327328 6.914560 6.939473 1.799796 0.000000 5.051621 5.307923 5.521441 4.852183 4.210160 4.542291 3.307247 2.183261 2.705068 5.761786 5.130840 6.577920 2.584982 6.087106 4.733527 5.929953 1.113590 4.969765 3.897704 5.658277 6.674269 6.582125 1.752389 1.809491 0.000000 2.188177 3.529684 4.617739 4.269800 2.875407 5.123276 4.846425 4.088503 3.097299 4.014917 6.194553 5.453182 2.932470 2.562184 2.958196 5.286996 4.784679 1.113819 6.096594 5.575549 5.137423 6.262002 5.811044 4.408385 5.109770 0.000000 2.191577 2.908907 4.297491 4.561590 3.567190 5.151490 4.935980 4.560687 3.982976 2.901865 6.223131 4.957061 4.241170 2.471620 4.020066 5.730068 5.313966 1.114102 5.923280 6.312514 5.562965 6.510058 6.158111 4.814566 5.951399 1.797177 0.000000 2.204774 2.831192 4.065577 4.076565 2.948176 4.392078 3.740654 3.068299 2.673736 2.959903 5.474145 4.999176 2.880864 3.112664 3.607371 5.440787 3.578209 1.113139 4.716610 5.819308 5.596724 6.248396 4.462830 3.036854 4.209149 1.805132 1.792878 0.000000 5.069842 4.229976 4.273271 4.653470 4.845426 3.443787 2.208984 2.754334 4.072426 4.107744 3.792262 5.026898 4.921815 6.089422 5.889050 5.959425 2.699106 5.366709 1.110544 6.252962 6.799515 6.124033 2.126103 3.042441 3.690516 6.173573 5.943130 4.602283 0.000000 4.807694 3.597938 3.242965 4.011568 4.685929 2.611396 2.163160 3.353689 4.456961 3.499261 2.728450 3.705483 5.556622 5.628831 5.756678 5.166248 3.988531 5.512733 1.113929 5.685262 5.981979 5.078017 3.654845 4.417649 4.950274 6.437032 5.977264 5.046444 1.763238 0.000000 5.539872 4.683449 4.136592 4.290037 4.922141 2.889646 2.170860 3.094287 4.333735 4.901614 2.719794 4.743973 5.296818 6.438113 5.859808 5.254617 3.420782 6.236631 1.113625 5.428010 6.256808 5.191741 2.831727 4.205827 4.107569 6.963627 6.940804 5.681648 1.813237 1.804842 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:19,17,18,16,7,8,1,6,5,3,9,2,4,13,10/CRV:5.3,6.3,11.3,12.3,14.1,15.1/rA:31CC3CCCCC3C3C3O1HHO1HHCCCCHHHHHHHHHHHH/rB:s1;s2;s3;s1s4;s3s4;s6;s7;s5s8;s2;s6;s3;s9;s1;s5;s4;s8;s1;s7;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.7415779 0.6631891 0.5913254 -19.19619 -19.17890 -10.31295 -10.29387 -10.26696 -10.25784 -10.25068 -10.24738 -10.24233 -10.24103 -10.23294 -10.23102 -10.22910 -10.22668 -10.22491 -1.05786 -1.04796 -0.93921 -0.84273 -0.81981 -0.75790 -0.73647 -0.71876 -0.70066 -0.65838 -0.62906 -0.59203 -0.58042 -0.55325 -0.52332 -0.50120 -0.47787 -0.46723 -0.45866 -0.45020 -0.43936 -0.43365 -0.42080 -0.41346 -0.41173 -0.39960 -0.39897 -0.39292 -0.38366 -0.38085 -0.37782 -0.36973 -0.36519 -0.34987 -0.33644 -0.32094 -0.29399 -0.25766 -0.25466 -0.24060 -0.05102 -0.01573 0.06369 0.07789 0.08872 0.09282 0.11013 0.11566 0.11623 0.13075 0.13534 0.14089 0.14992 0.15092 0.15862 0.16174 0.16598 0.16873 0.18150 0.19413 0.20725 0.21398 0.22635 0.24154 0.25249 0.26205 0.27422 0.28028 0.29406 0.31129 0.32046 0.33189 0.34938 0.38559 0.39123 0.42228 0.42653 0.43209 0.44795 0.45408 0.47053 0.48317 0.49286 0.50357 0.52045 0.52735 0.54344 0.55697 0.56625 0.56874 0.58245 0.59822 0.60449 0.61221 0.62257 0.63335 0.64116 0.64939 0.66308 0.66341 0.66601 0.67449 0.67656 0.68100 0.68190 0.68832 0.69331 0.69426 0.69649 0.70314 0.70511 0.70723 0.71008 0.71602 0.72771 0.73127 0.73834 0.74553 0.75522 0.76614 0.76778 0.77670 0.77740 0.79266 0.80160 0.81372 0.82699 0.86301 0.89151 0.89844 0.90576 0.93212 0.95155 0.96332 0.99495 1.01018 1.01928 1.03893 1.05963 1.08664 1.10873 1.14143 1.14619 1.17949 1.20028 1.22647 1.23157 1.25362 1.26149 1.28480 1.33012 1.36418 1.38067 1.42096 1.45629 1.46917 1.48613 1.50563 1.50908 1.53066 1.54229 1.54494 1.55401 1.56567 1.57286 1.57829 1.59540 1.61546 1.65028 1.65907 1.67729 1.67869 1.69338 1.70487 1.72886 1.74717 1.75513 1.76061 1.76614 1.77378 1.78359 1.78639 1.79339 1.81113 1.81563 1.83347 1.84310 1.84712 1.85981 1.86724 1.87598 1.88469 1.89503 1.90712 1.90986 1.92255 1.92605 1.95261 1.96191 1.96810 1.98319 1.99269 2.01119 2.02822 2.04542 2.05949 2.06616 2.09641 2.10470 2.11102 2.12489 2.13014 2.16703 2.18603 2.20612 2.22781 2.23666 2.26129 2.28084 2.28619 2.30583 2.32141 2.34403 2.35673 2.38347 2.40045 2.41928 2.42691 2.44266 2.45041 2.45397 2.46570 2.50130 2.51254 2.52634 2.55450 2.56424 2.58333 2.60210 2.62540 2.65153 2.66283 2.66944 2.71764 2.73536 2.75323 2.76202 2.76337 2.78173 2.80093 2.81199 2.83982 2.85789 2.87330 2.90468 2.91431 2.93351 2.94428 2.95147 2.96204 2.97128 2.97598 2.98997 3.01002 3.03989 3.04260 3.09841 3.14347 3.21247 3.24433 3.31632 3.44190 3.50516 3.66011 3.70714 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 C C C C C C C C C O H H O H H C C C C H H H H H H H H H H H H -0.150839 0.123655 -0.022587 -0.285009 -0.051471 -0.039725 -0.094778 -0.143550 0.119772 -0.239947 0.077684 0.079944 -0.263107 0.094776 0.042764 0.050947 0.001332 0.003749 -0.015667 0.055420 0.049861 0.046464 0.048902 0.065776 0.061149 0.054106 0.055103 0.054542 0.069268 0.066169 0.085296 -0.00000 1.9085 -4.1330 -1.3378 4.7448 -82.0714 -86.2840 -100.9199 5.7162 -6.6599 4.8779 7.6871 3.4744 -11.1615 5.7162 -6.6599 4.8779 3.1639 -22.7972 -22.3936 12.6757 -8.4717 6.7573 -3.7416 -5.2308 12.5517 -5.4838 -1341.0126 -1137.2801 -923.1874 7.4558 12.4375 21.5021 21.5160 -19.6897 -1.4684 -413.6917 -378.4275 -345.8289 2.2683 -13.0008 10.3470 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:19,17,18,16,7,8,1,6,5,3,9,2,4,13,10/CRV:5.3,6.3,11.3,12.3,14.1,15.1/rA:31CC3CCCCC3C3C3O1HHO1HHCCCCHHHHHHHHHHHH/rB:s1;s2;s3;s1s4;s3s4;s6;s7;s5s8;s2;s6;s3;s9;s1;s5;s4;s8;s1;s7;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.520700 0.000000 2.442302 1.490584 0.000000 2.458380 2.435812 1.513123 0.000000 1.551550 2.450159 2.460662 1.536154 0.000000 3.123023 2.560511 1.526797 1.485098 2.502335 0.000000 3.379166 3.021920 2.654331 2.604725 2.876837 1.487662 0.000000 3.188049 3.428062 3.433200 2.985776 2.558286 2.473942 1.357333 0.000000 2.512542 3.343254 3.430019 2.547954 1.514817 2.845105 2.450679 1.483631 0.000000 2.427288 1.208279 2.411233 3.604121 3.607075 3.472989 3.729574 4.207124 4.339679 0.000000 4.169662 3.465917 2.186139 2.199063 3.475417 1.096179 2.166166 3.301698 3.785481 4.261218 0.000000 3.362723 2.230820 1.092857 2.307627 3.459034 2.251209 3.505107 4.449110 4.499827 2.799982 2.443016 0.000000 3.306324 4.401640 4.596257 3.596281 2.382196 4.030238 3.550585 2.362286 1.217814 5.354052 4.913085 5.658469 0.000000 1.107576 2.057686 2.852843 2.862995 2.126720 3.833935 4.362358 4.232269 3.375042 2.825148 4.782896 3.537024 4.018964 0.000000 2.189959 3.323088 3.304431 2.184362 1.097991 3.428826 3.897193 3.441888 2.112058 4.460236 4.282845 4.172286 2.482017 2.300568 0.000000 3.690649 3.758134 2.647783 1.500450 2.611148 2.604962 3.853653 4.219495 3.612262 4.891439 2.775192 2.961319 4.419003 3.758535 2.671314 0.000000 4.323644 4.651650 4.858915 4.474913 3.865079 3.891767 2.540484 1.495685 2.513408 5.225169 4.605566 5.859439 2.791980 5.393730 4.619784 5.662333 0.000000 1.514276 2.556608 3.771129 3.830335 2.641291 4.238228 3.997158 3.446621 2.890306 2.946214 5.328493 4.702143 3.320530 2.143314 3.137527 5.106796 4.103210 0.000000 4.605055 3.910421 3.556285 3.897540 4.335007 2.502685 1.492472 2.528264 3.866769 4.255980 2.684573 4.131239 4.878824 5.590410 5.377425 5.053365 3.088668 5.066408 0.000000 4.272468 4.563940 3.532760 2.154436 2.909392 3.088410 4.076797 4.230506 3.546272 5.740530 3.199013 3.967844 4.138745 4.435137 2.785340 1.101772 5.548697 5.544651 5.312752 0.000000 3.747907 3.984655 3.110116 2.155803 2.886595 3.487958 4.725501 4.972474 4.132814 5.082119 3.765177 3.318493 4.811468 3.491330 2.623390 1.101743 6.406376 5.177569 5.977431 1.781360 0.000000 4.464304 4.186671 2.831370 2.155430 3.544445 2.769485 4.165473 4.813946 4.475887 5.199038 2.523414 2.774178 5.372623 4.538279 3.744413 1.100555 6.261503 5.921295 5.119002 1.780906 1.782943 0.000000 5.130046 5.188572 5.285838 5.068422 4.715321 4.194850 2.729359 2.173394 3.464164 5.635771 4.720953 6.188020 3.847605 6.225265 5.550167 6.242368 1.096599 4.963027 2.715271 6.145792 7.084877 6.690617 0.000000 4.236185 4.668494 5.200336 4.969083 4.124422 4.506685 3.202768 2.155038 2.875165 5.077092 5.344668 6.224332 3.008603 5.292050 4.852814 6.263553 1.103521 3.638581 3.710975 6.248823 6.886169 6.931647 1.781690 0.000000 4.882116 5.431632 5.547220 4.890007 4.178630 4.503335 3.302248 2.130608 2.679755 6.126119 5.163893 6.568528 2.522952 5.878655 4.721884 5.887534 1.100169 4.662497 3.970454 5.574447 6.611684 6.559540 1.785049 1.762139 0.000000 2.170861 3.504988 4.576551 4.335043 2.918220 4.952870 4.709808 3.921308 3.046372 3.997604 6.042697 5.527841 3.072774 2.508362 3.057058 5.436798 4.432779 1.099539 5.888291 5.728748 5.397555 6.370538 5.411579 3.927510 4.757987 0.000000 2.149979 2.777449 4.198617 4.566105 3.559628 4.915753 4.738757 4.364437 3.958440 2.733948 5.970623 4.975717 4.415532 2.455822 4.036883 5.836890 4.963285 1.099577 5.631947 6.402809 5.818037 6.570344 5.721992 4.387373 5.615311 1.784369 0.000000 2.177056 2.872236 3.986786 4.067313 2.963020 4.125574 3.507659 2.838455 2.689076 3.170293 5.198181 4.976015 3.129647 3.077661 3.651070 5.458093 3.212704 1.100676 4.418044 5.803357 5.730753 6.218490 4.011275 2.626846 3.874993 1.780499 1.774077 0.000000 5.142913 4.607265 4.496137 4.762240 4.934243 3.470017 2.178037 2.713740 4.184038 4.846288 3.737276 5.146658 5.020578 6.199434 5.958437 5.968274 2.694955 5.308779 1.096306 6.132745 6.879455 6.124419 2.013337 3.232362 3.605201 6.074682 5.865152 4.477181 0.000000 4.594289 3.593943 3.358452 4.116845 4.642684 2.739470 2.127793 3.250632 4.455160 3.666291 2.910849 3.750894 5.547516 5.505393 5.726794 5.326195 3.893843 5.074058 1.103304 5.786207 6.158463 5.301304 3.574962 4.297776 4.872986 6.025004 5.441122 4.507088 1.782435 0.000000 5.398196 4.663762 3.989604 4.216445 4.918614 2.765656 2.144761 3.237795 4.496160 5.081978 2.502710 4.389734 5.487095 6.317437 5.893387 5.112965 3.810241 6.023456 1.103194 5.288228 6.126713 4.991777 3.332700 4.595761 4.517730 6.808411 6.628899 5.436460 1.786642 1.764855 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:19,17,18,16,7,8,1,6,5,3,9,2,4,13,10/CRV:5.3,6.3,11.3,12.3,14.1,15.1/rA:31CC3CCCCC3C3C3O1HHO1HHCCCCHHHHHHHHHHHH/rB:s1;s2;s3;s1s4;s3s4;s6;s7;s5s8;s2;s6;s3;s9;s1;s5;s4;s8;s1;s7;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.7301441 0.6169487 0.5886724 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. 9309 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=908438587. 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= 1.67D-01 9.83D-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= 1.58D-02 2.94D-02. 90 vectors produced by pass 2 Test12= 1.35D-14 1.04D-09 XBig12= 2.83D-04 3.35D-03. 90 vectors produced by pass 3 Test12= 1.35D-14 1.04D-09 XBig12= 1.22D-06 1.11D-04. 90 vectors produced by pass 4 Test12= 1.35D-14 1.04D-09 XBig12= 2.99D-09 5.04D-06. 70 vectors produced by pass 5 Test12= 1.35D-14 1.04D-09 XBig12= 4.32D-12 2.17D-07. 24 vectors produced by pass 6 Test12= 1.35D-14 1.04D-09 XBig12= 5.10D-15 6.29D-09. InvSVY: IOpt=1 It= 1 EMax= 9.44D-16 Solved reduced A of dimension 544 with 96 vectors. End of Minotr F.D. properties file 721 does not exist. 0.000 0.000 0.000 0.000 0.000 0.000 180.742 -15.218 224.670 5.174 -30.972 191.049 7.50867094e-01 -1.62603690e+00 -5.26329047e-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 6 8 1 1 8 1 1 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 0.005004776 -0.010157420 -0.008087237 -0.022360073 -0.033099905 -0.015253804 0.007455566 0.025441091 -0.000343533 -0.013774932 0.029869605 0.039936109 -0.003397649 0.008451830 0.000825363 0.006740253 -0.000741355 -0.037610670 0.009179392 -0.017363903 0.042723955 0.041276587 -0.065824534 0.046739652 -0.039122542 0.066470948 -0.047855043 -0.002177884 -0.002210322 -0.005412096 -0.002243999 -0.000617845 0.000215226 -0.000797961 -0.001281888 0.002403992 0.014663404 0.003991133 -0.020284678 0.008121980 -0.002159930 0.004150297 0.003270249 -0.010344553 0.004903077 0.003202559 0.001916602 -0.004508727 0.004041164 -0.004488668 0.000358557 -0.004614723 -0.001524273 -0.001403426 -0.003323145 -0.008005279 -0.005269691 -0.007330861 -0.001075784 0.001880970 0.006370753 -0.000675205 0.003865626 0.001943235 -0.001405944 -0.007915171 -0.008756507 0.003414190 -0.003550697 0.005317924 0.005296300 0.003553733 -0.011182642 -0.002008093 -0.001855081 -0.001383133 -0.005313320 0.007331034 0.006874251 0.004200603 0.003774201 -0.005690444 0.006381989 -0.000611886 0.001178062 0.008794843 0.002642107 0.006309784 0.006632586 -0.001409456 -0.004793445 -0.002563499 -0.003932702 0.066470948 0.017251885 (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 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 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Closed 1 1 1 -654.275385838288 -654.275396365840 -0.000010527552 -654.275396482469 -0.000000116628 -654.275396527650 -0.000000045181 -654.275396530217 -0.000000002567 -654.275396530606 -0.000000000389 -654.275396530638 -0.000000000032 -654.275396530645 -0.000000000007 -654.275396531 8 6.475777348061e+02 -3.628119761351e+03 1.272132046481e+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 0.000 188.502 -23.023 209.813 15.207 -25.375 193.308 (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. PT6564.300S Sun Jan 8 16:37:44 2023 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 13 16 17 18 19 C C C C C C C C C O O C C C C -0.056063 0.123655 0.057357 -0.285009 -0.008707 0.037959 -0.094778 -0.143550 0.119772 -0.239947 -0.263107 0.202693 0.177160 0.167500 0.205066 -0.00000 -19.19706 -19.19113 -10.31576 -10.30899 -10.25985 -10.25801 -10.25498 -10.24653 -10.24564 -10.24290 -10.23778 -10.22937 -10.22814 -10.22284 -10.22269 -1.05808 -1.05049 -0.93403 -0.83595 -0.81883 -0.75905 -0.74068 -0.72288 -0.70069 -0.66027 -0.62707 -0.58555 -0.58256 -0.55285 -0.51519 -0.50142 -0.47138 -0.46548 -0.45916 -0.44904 -0.44699 -0.43111 -0.42872 -0.41979 -0.41188 -0.40816 -0.40375 -0.39712 -0.38789 -0.38252 -0.38185 -0.37168 -0.36976 -0.34974 -0.33611 -0.31989 -0.30436 -0.25875 -0.25200 -0.24534 -0.04285 -0.01134 0.05501 0.08159 0.08375 0.09093 0.11079 0.11639 0.12017 0.13283 0.13814 0.14171 0.14588 0.15383 0.15699 0.16438 0.17428 0.18315 0.19261 0.20636 0.21390 0.21909 0.22648 0.23385 0.25566 0.26276 0.27393 0.28385 0.29322 0.31157 0.32173 0.33348 0.33822 0.37911 0.38549 0.41087 0.43234 0.43443 0.44169 0.44755 0.46902 0.47715 0.48579 0.49670 0.51968 0.52793 0.53433 0.54042 0.54974 0.57039 0.58237 0.58794 0.61047 0.61410 0.61883 0.62648 0.64362 0.64922 0.66299 0.66850 0.67398 0.67683 0.68005 0.68639 0.68701 0.69122 0.69530 0.70069 0.70221 0.70325 0.70789 0.71125 0.71810 0.72086 0.72217 0.73581 0.73865 0.74441 0.74959 0.75518 0.77185 0.77595 0.77848 0.80025 0.80700 0.81287 0.83960 0.85612 0.88119 0.88346 0.90315 0.93528 0.93984 0.95269 0.96778 1.00512 1.01617 1.03346 1.08537 1.09127 1.12253 1.12938 1.15541 1.17078 1.19064 1.21576 1.23001 1.24420 1.26763 1.27855 1.30816 1.34637 1.40172 1.42426 1.43750 1.46073 1.49041 1.50223 1.51001 1.52971 1.54155 1.55409 1.55879 1.56376 1.56758 1.58241 1.58599 1.60609 1.63134 1.64111 1.66836 1.67365 1.68998 1.71175 1.71774 1.73982 1.75487 1.75996 1.76662 1.78212 1.78336 1.79787 1.80290 1.81082 1.82425 1.83036 1.83395 1.84496 1.85673 1.85949 1.86438 1.87241 1.88199 1.89998 1.90477 1.91490 1.92838 1.94241 1.95031 1.97718 1.99492 2.01700 2.03360 2.03903 2.04467 2.05046 2.06180 2.07956 2.09867 2.11894 2.13625 2.14517 2.16742 2.20440 2.20870 2.22299 2.23407 2.24137 2.27378 2.28097 2.31035 2.32597 2.34269 2.36224 2.38898 2.40587 2.42442 2.43971 2.44628 2.45059 2.45676 2.48282 2.50576 2.51789 2.53784 2.55083 2.57652 2.59764 2.60012 2.64048 2.64118 2.66423 2.68804 2.71225 2.73163 2.74773 2.75612 2.76002 2.77814 2.79221 2.80681 2.82748 2.86034 2.87890 2.90948 2.93070 2.95291 2.95462 2.97537 2.98219 2.98740 2.99663 3.00817 3.02778 3.03945 3.07613 3.09686 3.14127 3.19756 3.22729 3.27436 3.43454 3.44769 3.66130 3.66872 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 C C C C C C C C C O H H O H H C C C C H H H H H H H H H H H H -0.179616 0.176516 -0.081670 -0.244909 -0.037162 -0.075245 -0.048873 -0.241672 0.149344 -0.238725 0.071865 0.067994 -0.251548 0.094761 0.031996 0.076307 0.020434 0.027151 0.020385 0.055333 0.051623 0.044345 0.048180 0.060298 0.056693 0.050343 0.055178 0.049075 0.055402 0.068904 0.067291 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 13 16 17 18 19 C C C C C C C C C O O C C C C -0.084856 0.176516 -0.013676 -0.244909 -0.005166 -0.003380 -0.048873 -0.241672 0.149344 -0.238725 -0.251548 0.227609 0.185605 0.181748 0.211982 -0.00000 -1.15233857e+00 2.63430496e-01 9.66688042e-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'] 1.4962 -3.3312 -1.3147 3.8813 -87.7546 -84.1481 -100.1977 4.5079 -12.5717 2.8523 2.9455 6.5521 -9.4976 4.5079 -12.5717 2.8523 4.1479 -11.8490 -21.9576 13.0524 -10.1361 0.7069 -7.4840 -9.2817 11.4446 -6.4950 -1385.7341 -1066.9592 -1007.5653 6.3657 -17.4417 13.2380 9.4352 -45.4314 -2.2527 -414.2072 -425.0846 -350.5374 3.9353 -16.3985 8.9753 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -654.2753965 4.74E-9 1.229E-5 -4.5163943,1.073312,3.4430823,-9.8898595,4.7917563,2.1937813 C01 [X(C13H16O2)] -0.0660738 0.5751991 1.4129918 0.|0.|0.|0.|0.|0. -0.000026059 0.000018077 -0.000020107 0.000001220 0.000004814 -0.000017121 0.000024022 -0.000007223 0.000033099 0.000001432 0.000006883 -0.000040098 -0.000001181 -0.000014997 0.000013418 -0.000021881 -0.000001242 0.000006850 0.000002030 0.000015296 -0.000009766 -0.000015226 0.000039779 -0.000028136 0.000014125 -0.000032629 0.000040416 0.000000576 0.000001453 0.000000374 -0.000001055 0.000005820 -0.000002369 0.000002507 0.000001769 0.000001014 0.000001226 -0.000002134 -0.000010039 0.000001535 -0.000000237 0.000003551 -0.000000011 -0.000000586 -0.000000096 0.000001894 -0.000007817 0.000012638 -0.000003499 0.000002677 0.000008509 0.000013109 -0.000004404 0.000006835 -0.000017331 0.000000933 0.000017072 0.000000153 -0.000000676 0.000000991 0.000000899 -0.000000700 0.000001714 -0.000000037 -0.000000475 0.000003019 -0.000004808 -0.000010825 0.000004394 -0.000000144 -0.000001503 0.000000148 -0.000000201 0.000000509 -0.000003754 -0.000001529 0.000001372 -0.000000496 -0.000000357 0.000001669 -0.000001295 0.000000832 0.000000923 0.000001387 0.000013632 0.000000424 -0.000011016 0.000006921 -0.000008758 -0.000002524 0.000007205 -0.000008193 -0.000008615 188.13789999999995 AuxInfo=1/0/N:19,17,18,16,7,8,1,6,5,3,9,2,4,13,10/CRV:5.3,6.3,11.3,12.3,14.1,15.1/rA:31CC3CCCCC3C3C3O1HHO1HHCCCCHHHHHHHHHHHH/rB:s1;s2;s3;s1s4;s3s4;s6;s7;s5s8;s2;s6;s3;s9;s1;s5;s4;s8;s1;s7;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 16 GINC-EXP-1-11 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:19,17,18,16,7,8,1,6,5,3,9,2,4,13,10/CRV:5.3,6.3,11.3,12.3,14.1,15.1/rA:31CC3CCCCC3C3C3O1HHO1HHCCCCHHHHHHHHHHHH/rB:s1;s2;s3;s1s4;s3s4;s6;s7;s5s8;s2;s6;s3;s9;s1;s5;s4;s8;s1;s7;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Title Card Required Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 12 12 12 12 12 12 12 12 12 16 1 1 16 1 1 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 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 0 0 0 0 0 0 0 0 0 0 1 1 0 1 1 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 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 (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_18416101/Gau-1995837.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 1 1 1 1 2 2 3 3 3 4 4 4 5 5 6 6 7 7 8 8 9 16 16 16 17 17 17 18 18 18 19 19 19 2 5 14 18 3 10 4 6 12 5 6 16 9 15 7 11 8 19 9 17 13 20 21 22 23 24 25 26 27 28 29 30 31 1.5207 1.5516 1.1076 1.5143 1.4906 1.2083 1.5131 1.5268 1.0929 1.5362 1.4851 1.5005 1.5148 1.098 1.4877 1.0962 1.3573 1.4925 1.4836 1.4957 1.2178 1.1018 1.1017 1.1006 1.0966 1.1035 1.1002 1.0995 1.0996 1.1007 1.0963 1.1033 1.1032 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 2 2 2 5 5 14 1 1 3 2 2 2 4 6 3 3 5 5 6 1 1 1 4 4 9 3 3 4 4 7 6 6 8 7 7 9 5 5 8 4 4 4 20 20 21 8 8 8 23 23 24 1 1 1 26 26 27 7 7 7 29 29 30 1 1 1 1 1 1 2 2 2 3 3 3 3 3 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 7 7 7 8 8 8 9 9 9 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 5 14 18 14 18 18 3 10 10 4 6 12 12 12 5 16 6 16 16 4 9 15 9 15 15 7 11 7 11 11 8 19 19 9 17 17 8 13 13 20 21 22 21 22 22 23 24 25 24 25 25 26 27 28 27 28 28 29 30 31 30 31 31 105.7821 101.9036 114.7848 104.9891 118.9719 108.6746 108.3932 125.2182 126.2958 108.3725 116.1115 118.6162 123.8304 117.5305 107.5986 122.9519 111.8266 118.604 121.5057 105.5333 110.0413 110.3172 113.2567 110.9487 106.7832 123.4083 111.8629 122.374 116.0289 113.0604 120.7507 114.2357 124.9726 119.1581 125.792 115.048 117.1198 120.9433 121.6504 110.8417 110.9528 110.9952 107.8832 107.928 108.1104 113.0439 111.1185 109.3797 108.1553 108.6974 106.1896 111.3183 109.6587 111.7466 108.4664 108.0432 107.4731 113.6836 109.1943 110.5422 108.2582 108.6411 106.2305 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 5 5 14 14 18 18 2 2 2 14 14 14 18 18 18 2 2 2 5 5 5 14 14 14 1 1 1 10 10 10 2 2 12 12 2 2 12 12 3 3 3 6 6 6 16 16 16 5 5 16 16 3 3 3 5 5 5 6 6 6 1 1 4 4 15 15 3 3 4 4 11 11 6 6 19 19 6 6 6 8 8 8 7 7 17 17 7 7 7 9 9 9 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 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 5 5 5 5 5 5 5 5 5 18 18 18 18 18 18 18 18 18 3 3 3 3 3 3 4 4 4 4 6 6 6 6 5 5 5 5 5 5 5 5 5 6 6 6 6 16 16 16 16 16 16 16 16 16 9 9 9 9 9 9 7 7 7 7 7 7 8 8 8 8 19 19 19 19 19 19 9 9 9 9 17 17 17 17 17 17 3 10 3 10 3 10 4 9 15 4 9 15 4 9 15 26 27 28 26 27 28 26 27 28 4 6 12 4 6 12 5 16 5 16 7 11 7 11 1 9 15 1 9 15 1 9 15 7 11 7 11 20 21 22 20 21 22 20 21 22 8 13 8 13 8 13 8 19 8 19 8 19 9 17 9 17 29 30 31 29 30 31 5 13 5 13 23 24 25 23 24 25 18.8275 -164.498 -90.6995 85.975 152.0575 -31.268 -20.8999 101.6225 -140.8084 86.4118 -151.0659 -33.4968 -151.7766 -29.2543 88.3148 175.4447 55.4135 -63.6496 -57.8229 -177.8541 63.0828 62.1237 -57.9075 -176.9705 -9.2661 -72.4844 138.888 174.1048 110.8866 -37.7411 -4.1876 139.3416 -150.2983 -6.7691 -14.8488 -155.2256 134.1295 -6.2473 15.5625 -104.8752 135.0543 80.9109 -39.5268 -159.5974 -129.8176 109.7447 -10.3259 14.1665 159.831 -134.0864 11.5781 158.5778 -81.5797 38.6509 -61.6149 58.2277 178.4582 84.581 -155.5764 -35.3458 -73.1077 100.8434 44.7351 -141.3139 167.1526 -18.8964 83.5755 -98.6433 10.1143 -172.1045 -136.4607 41.3205 -6.8986 173.6262 175.5707 -3.9045 178.9049 57.9108 -58.6086 -3.4222 -124.4163 119.0642 -20.8677 165.2269 158.6624 -15.2429 -12.0905 109.7321 -133.3504 168.4154 -69.762 47.1554 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00015 0.00095 0.00221 0.00243 0.00276 0.00514 0.00713 0.01037 0.01446 0.01512 0.01672 0.01857 0.02106 0.02348 0.02981 0.03318 0.03760 0.03877 0.04039 0.04243 0.04254 0.04293 0.04326 0.04539 0.04831 0.05128 0.05261 0.05429 0.05493 0.05722 0.05959 0.06679 0.07272 0.09134 0.11578 0.11770 0.11833 0.12014 0.12146 0.13136 0.13243 0.13594 0.13761 0.14055 0.14575 0.15039 0.15119 0.15502 0.15878 0.17660 0.18846 0.19559 0.20154 0.21201 0.21440 0.22455 0.24589 0.25287 0.26732 0.27024 0.27699 0.29513 0.31990 0.32399 0.33056 0.33236 0.33568 0.33908 0.33935 0.34011 0.34236 0.34478 0.34574 0.34605 0.34785 0.34848 0.34856 0.35030 0.35152 0.35304 0.35349 0.35733 0.36264 0.36770 0.56393 0.86211 0.89963 Angle between quadratic step and forces= 84.14 degrees. 1 2 3 0.00099829 0.00000175 0.00000000 0.00000169 0.00000001 0.00000001 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 2.87371 2.93201 2.09301 2.86157 2.81680 2.28332 2.85939 2.88523 2.06520 2.90291 2.80643 2.83544 2.86259 2.07490 2.81127 2.07148 2.56499 2.82036 2.80366 2.82643 2.30133 2.08205 2.08199 2.07975 2.07227 2.08535 2.07902 2.07783 2.07790 2.07998 2.07172 2.08494 2.08473 1.84625 1.77855 2.00337 1.83240 2.07645 1.89673 1.89182 2.18547 2.20428 1.89146 2.02653 2.07024 2.16125 2.05129 1.87795 2.14592 1.95174 2.07003 2.12067 1.84190 1.92058 1.92540 1.97670 1.93642 1.86372 2.15388 1.95238 2.13583 2.02509 1.97328 2.10750 1.99379 2.18118 2.07970 2.19548 2.00797 2.04413 2.11086 2.12320 1.93455 1.93649 1.93723 1.88292 1.88370 1.88688 1.97299 1.93938 1.90904 1.88767 1.89713 1.85336 1.94287 1.91391 1.95035 1.89310 1.88571 1.87576 1.98415 1.90580 1.92932 1.88946 1.89614 1.85407 0.32860 -2.87103 -1.58301 1.50055 2.65390 -0.54573 -0.36477 1.77365 -2.45757 1.50817 -2.63660 -0.58463 -2.64900 -0.51058 1.54138 3.06209 0.96715 -1.11089 -1.00920 -3.10414 1.10100 1.08426 -1.01068 -3.08872 -0.16172 -1.26509 2.42405 3.03870 1.93534 -0.65871 -0.07309 2.43197 -2.62320 -0.11814 -0.25916 -2.70920 2.34100 -0.10904 0.27162 -1.83042 2.35714 1.41216 -0.68987 -2.78550 -2.26574 1.91541 -0.18022 0.24725 2.78958 -2.34025 0.20208 2.76770 -1.42383 0.67459 -1.07538 1.01626 3.11468 1.47622 -2.71532 -0.61690 -1.27597 1.76005 0.78077 -2.46639 2.91736 -0.32980 1.45867 -1.72165 0.17653 -3.00379 -2.38169 0.72118 -0.12040 3.03035 3.06429 -0.06815 3.12248 1.01073 -1.02291 -0.05973 -2.17147 2.07806 -0.36421 2.88375 2.76918 -0.26604 -0.21102 1.91519 -2.32740 2.93940 -1.21758 0.82302 -0.00000 -0.00001 -0.00000 0.00000 0.00001 -0.00000 0.00000 -0.00001 -0.00000 -0.00001 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00002 0.00001 -0.00005 -0.00001 0.00001 -0.00000 -0.00000 0.00000 0.00001 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00001 -0.00000 -0.00001 -0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00000 -0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00001 0.00000 0.00001 0.00000 0.00004 -0.00004 0.00001 -0.00003 0.00002 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00001 0.00000 0.00000 -0.00000 0.00001 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00002 0.00002 0.00001 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00001 -0.00001 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -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 0.00001 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00001 -0.00000 0.00001 0.00000 -0.00001 0.00001 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00001 -0.00001 -0.00001 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 0.00001 0.00001 -0.00001 0.00001 0.00001 -0.00001 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00001 -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 0.00003 0.00002 -0.00003 0.00002 0.00006 -0.00000 0.00002 -0.00010 -0.00000 -0.00008 0.00004 -0.00000 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00004 -0.00020 -0.00002 0.00002 0.00000 0.00000 0.00000 -0.00001 -0.00002 0.00004 -0.00000 -0.00000 -0.00000 0.00002 -0.00001 -0.00003 -0.00007 0.00014 -0.00013 0.00011 -0.00011 0.00012 0.00008 -0.00004 -0.00004 -0.00008 0.00021 -0.00005 -0.00004 -0.00002 0.00003 -0.00009 0.00004 0.00014 -0.00017 0.00004 -0.00006 -0.00003 0.00004 0.00001 -0.00002 0.00009 -0.00003 0.00000 -0.00012 0.00003 -0.00002 0.00005 -0.00003 0.00007 0.00004 -0.00011 0.00007 -0.00002 -0.00007 0.00002 0.00002 -0.00002 -0.00001 0.00000 -0.00001 0.00006 -0.00013 0.00018 -0.00000 -0.00001 -0.00010 0.00000 0.00002 -0.00004 -0.00001 0.00002 0.00001 -0.00010 0.00016 0.00000 -0.00001 -0.00014 0.00010 -0.00014 -0.00015 -0.00029 -0.00030 -0.00046 -0.00047 -0.00003 0.00001 -0.00006 0.00014 0.00019 0.00012 0.00032 0.00036 0.00029 0.00033 0.00032 0.00033 -0.00002 -0.00003 -0.00002 0.00014 0.00014 0.00014 0.00025 0.00022 -0.00004 0.00026 0.00023 -0.00003 -0.00028 -0.00009 0.00003 0.00021 -0.00019 -0.00033 0.00005 -0.00009 0.00020 0.00022 0.00020 0.00016 0.00018 0.00016 0.00012 0.00014 0.00012 0.00013 -0.00003 0.00005 -0.00010 -0.00019 -0.00017 -0.00019 -0.00004 -0.00002 -0.00004 0.00000 0.00001 0.00000 -0.00027 -0.00044 -0.00024 -0.00040 -0.00020 -0.00037 -0.00031 -0.00032 -0.00038 -0.00039 -0.00019 -0.00019 0.00030 0.00022 0.00031 0.00023 0.00076 0.00072 0.00050 0.00075 0.00071 0.00050 -0.00000 0.00016 0.00007 0.00023 0.00408 0.00401 0.00392 0.00400 0.00394 0.00384 0.00003 0.00002 -0.00003 0.00002 0.00006 -0.00000 0.00002 -0.00010 -0.00000 -0.00008 0.00004 -0.00000 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00004 -0.00020 -0.00002 0.00002 0.00000 0.00000 0.00000 -0.00001 -0.00002 0.00004 -0.00000 -0.00000 -0.00000 0.00002 -0.00001 -0.00003 -0.00007 0.00014 -0.00013 0.00011 -0.00011 0.00012 0.00008 -0.00004 -0.00004 -0.00008 0.00021 -0.00005 -0.00004 -0.00002 0.00003 -0.00009 0.00004 0.00014 -0.00017 0.00004 -0.00006 -0.00003 0.00004 0.00001 -0.00002 0.00009 -0.00003 0.00000 -0.00012 0.00003 -0.00002 0.00005 -0.00003 0.00007 0.00004 -0.00011 0.00007 -0.00002 -0.00007 0.00002 0.00002 -0.00002 -0.00001 0.00000 -0.00001 0.00006 -0.00013 0.00018 -0.00000 -0.00001 -0.00010 0.00000 0.00002 -0.00004 -0.00001 0.00002 0.00001 -0.00010 0.00016 0.00000 -0.00001 -0.00014 0.00010 -0.00014 -0.00015 -0.00029 -0.00030 -0.00046 -0.00047 -0.00003 0.00001 -0.00006 0.00014 0.00019 0.00012 0.00032 0.00036 0.00029 0.00033 0.00032 0.00033 -0.00002 -0.00003 -0.00002 0.00014 0.00014 0.00014 0.00025 0.00022 -0.00004 0.00026 0.00023 -0.00003 -0.00028 -0.00009 0.00003 0.00021 -0.00019 -0.00033 0.00005 -0.00009 0.00020 0.00022 0.00020 0.00016 0.00018 0.00016 0.00012 0.00014 0.00012 0.00013 -0.00003 0.00005 -0.00010 -0.00019 -0.00017 -0.00019 -0.00004 -0.00002 -0.00004 0.00000 0.00001 0.00000 -0.00027 -0.00044 -0.00024 -0.00040 -0.00020 -0.00037 -0.00031 -0.00032 -0.00038 -0.00039 -0.00019 -0.00019 0.00030 0.00022 0.00031 0.00023 0.00076 0.00072 0.00050 0.00075 0.00071 0.00050 -0.00000 0.00016 0.00007 0.00023 0.00408 0.00401 0.00392 0.00400 0.00394 0.00384 2.87373 2.93202 2.09299 2.86158 2.81686 2.28331 2.85941 2.88513 2.06520 2.90283 2.80647 2.83544 2.86260 2.07490 2.81128 2.07147 2.56500 2.82041 2.80346 2.82641 2.30136 2.08205 2.08199 2.07975 2.07226 2.08533 2.07906 2.07783 2.07790 2.07997 2.07174 2.08493 2.08471 1.84617 1.77870 2.00324 1.83251 2.07634 1.89685 1.89190 2.18543 2.20423 1.89138 2.02674 2.07019 2.16120 2.05127 1.87798 2.14583 1.95178 2.07017 2.12051 1.84195 1.92053 1.92537 1.97674 1.93643 1.86370 2.15397 1.95235 2.13583 2.02497 1.97331 2.10747 1.99384 2.18116 2.07977 2.19553 2.00785 2.04420 2.11084 2.12313 1.93457 1.93651 1.93721 1.88291 1.88370 1.88688 1.97305 1.93925 1.90922 1.88766 1.89712 1.85325 1.94287 1.91392 1.95031 1.89309 1.88573 1.87577 1.98405 1.90596 1.92933 1.88945 1.89601 1.85417 0.32846 -2.87118 -1.58329 1.50025 2.65345 -0.54620 -0.36480 1.77366 -2.45763 1.50831 -2.63641 -0.58451 -2.64868 -0.51022 1.54168 3.06241 0.96747 -1.11057 -1.00922 -3.10417 1.10098 1.08441 -1.01053 -3.08857 -0.16148 -1.26487 2.42402 3.03896 1.93556 -0.65873 -0.07336 2.43188 -2.62317 -0.11793 -0.25935 -2.70953 2.34105 -0.10912 0.27182 -1.83020 2.35734 1.41232 -0.68970 -2.78534 -2.26563 1.91554 -0.18010 0.24738 2.78955 -2.34020 0.20198 2.76752 -1.42401 0.67440 -1.07542 1.01624 3.11465 1.47622 -2.71531 -0.61690 -1.27624 1.75961 0.78054 -2.46679 2.91716 -0.33017 1.45836 -1.72197 0.17615 -3.00418 -2.38188 0.72099 -0.12010 3.03057 3.06459 -0.06792 3.12324 1.01145 -1.02241 -0.05898 -2.17076 2.07856 -0.36421 2.88391 2.76925 -0.26581 -0.20694 1.91920 -2.32349 2.94340 -1.21364 0.82686 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000046 0.000008 0.005887 0.000998 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -5.432410e-08 def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 305 A 290 A 290 487 305 55 55 1054.1772435261 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) -0.0350743925 PCM SMD-Coulomb. Total charges None Matrix inversion TetraHydroFuran 7.425700 1.974025 0.000000 1.520700 0.000000 2.442302 1.490584 0.000000 2.458380 2.435812 1.513123 0.000000 1.551550 2.450159 2.460662 1.536154 0.000000 3.123023 2.560511 1.526797 1.485098 2.502335 0.000000 3.379166 3.021920 2.654331 2.604725 2.876837 1.487662 0.000000 3.188049 3.428062 3.433200 2.985776 2.558286 2.473942 1.357333 0.000000 2.512542 3.343254 3.430019 2.547954 1.514817 2.845105 2.450679 1.483631 0.000000 2.427288 1.208279 2.411233 3.604121 3.607075 3.472989 3.729574 4.207124 4.339679 0.000000 4.169662 3.465917 2.186139 2.199063 3.475417 1.096179 2.166166 3.301698 3.785481 4.261218 0.000000 3.362723 2.230820 1.092857 2.307627 3.459034 2.251209 3.505107 4.449110 4.499827 2.799982 2.443016 0.000000 3.306324 4.401640 4.596257 3.596281 2.382196 4.030238 3.550585 2.362286 1.217814 5.354052 4.913085 5.658469 0.000000 1.107576 2.057686 2.852843 2.862995 2.126720 3.833935 4.362358 4.232269 3.375042 2.825148 4.782896 3.537024 4.018964 0.000000 2.189959 3.323088 3.304431 2.184362 1.097991 3.428826 3.897193 3.441888 2.112058 4.460236 4.282845 4.172286 2.482017 2.300568 0.000000 3.690649 3.758134 2.647783 1.500450 2.611148 2.604962 3.853653 4.219495 3.612262 4.891439 2.775192 2.961319 4.419003 3.758535 2.671314 0.000000 4.323644 4.651650 4.858915 4.474913 3.865079 3.891767 2.540484 1.495685 2.513408 5.225169 4.605566 5.859439 2.791980 5.393730 4.619784 5.662333 0.000000 1.514276 2.556608 3.771129 3.830335 2.641291 4.238228 3.997158 3.446621 2.890306 2.946214 5.328493 4.702143 3.320530 2.143314 3.137527 5.106796 4.103210 0.000000 4.605055 3.910421 3.556285 3.897540 4.335007 2.502685 1.492472 2.528264 3.866769 4.255980 2.684573 4.131239 4.878824 5.590410 5.377425 5.053365 3.088668 5.066408 0.000000 4.272468 4.563940 3.532760 2.154436 2.909392 3.088410 4.076797 4.230506 3.546272 5.740530 3.199013 3.967844 4.138745 4.435137 2.785340 1.101772 5.548697 5.544651 5.312752 0.000000 3.747907 3.984655 3.110116 2.155803 2.886595 3.487958 4.725501 4.972474 4.132814 5.082119 3.765177 3.318493 4.811468 3.491330 2.623390 1.101743 6.406376 5.177569 5.977431 1.781360 0.000000 4.464304 4.186671 2.831370 2.155430 3.544445 2.769485 4.165473 4.813946 4.475887 5.199038 2.523414 2.774178 5.372623 4.538279 3.744413 1.100555 6.261503 5.921295 5.119002 1.780906 1.782943 0.000000 5.130046 5.188572 5.285838 5.068422 4.715321 4.194850 2.729359 2.173394 3.464164 5.635771 4.720953 6.188020 3.847605 6.225265 5.550167 6.242368 1.096599 4.963027 2.715271 6.145792 7.084877 6.690617 0.000000 4.236185 4.668494 5.200336 4.969083 4.124422 4.506685 3.202768 2.155038 2.875165 5.077092 5.344668 6.224332 3.008603 5.292050 4.852814 6.263553 1.103521 3.638581 3.710975 6.248823 6.886169 6.931647 1.781690 0.000000 4.882116 5.431632 5.547220 4.890007 4.178630 4.503335 3.302248 2.130608 2.679755 6.126119 5.163893 6.568528 2.522952 5.878655 4.721884 5.887534 1.100169 4.662497 3.970454 5.574447 6.611684 6.559540 1.785049 1.762139 0.000000 2.170861 3.504988 4.576551 4.335043 2.918220 4.952870 4.709808 3.921308 3.046372 3.997604 6.042697 5.527841 3.072774 2.508362 3.057058 5.436798 4.432779 1.099539 5.888291 5.728748 5.397555 6.370538 5.411579 3.927510 4.757987 0.000000 2.149979 2.777449 4.198617 4.566105 3.559628 4.915753 4.738757 4.364437 3.958440 2.733948 5.970623 4.975717 4.415532 2.455822 4.036883 5.836890 4.963285 1.099577 5.631947 6.402809 5.818037 6.570344 5.721992 4.387373 5.615311 1.784369 0.000000 2.177056 2.872236 3.986786 4.067313 2.963020 4.125574 3.507659 2.838455 2.689076 3.170293 5.198181 4.976015 3.129647 3.077661 3.651070 5.458093 3.212704 1.100676 4.418044 5.803357 5.730753 6.218490 4.011275 2.626846 3.874993 1.780499 1.774077 0.000000 5.142913 4.607265 4.496137 4.762240 4.934243 3.470017 2.178037 2.713740 4.184038 4.846288 3.737276 5.146658 5.020578 6.199434 5.958437 5.968274 2.694955 5.308779 1.096306 6.132745 6.879455 6.124419 2.013337 3.232362 3.605201 6.074682 5.865152 4.477181 0.000000 4.594289 3.593943 3.358452 4.116845 4.642684 2.739470 2.127793 3.250632 4.455160 3.666291 2.910849 3.750894 5.547516 5.505393 5.726794 5.326195 3.893843 5.074058 1.103304 5.786207 6.158463 5.301304 3.574962 4.297776 4.872986 6.025004 5.441122 4.507088 1.782435 0.000000 5.398196 4.663762 3.989604 4.216445 4.918614 2.765656 2.144761 3.237795 4.496160 5.081978 2.502710 4.389734 5.487095 6.317437 5.893387 5.112965 3.810241 6.023456 1.103194 5.288228 6.126713 4.991777 3.332700 4.595761 4.517730 6.808411 6.628899 5.436460 1.786642 1.764855 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:19,17,18,16,7,8,1,6,5,3,9,2,4,13,10/CRV:5.3,6.3,11.3,12.3,14.1,15.1/rA:31CC3CCCCC3C3C3O1HHO1HHCCCCHHHHHHHHHHHH/rB:s1;s2;s3;s1s4;s3s4;s6;s7;s5s8;s2;s6;s3;s9;s1;s5;s4;s8;s1;s7;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.7301441 0.6169487 0.5886724 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 -654.275396530633 -654.275396531 1 6.475777390943e+02 -3.628119765818e+03 1.272132046659e+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= 1.18D+02 5.16D+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= 1.50D+01 9.10D-01. 93 vectors produced by pass 2 Test12= 1.35D-14 1.04D-09 XBig12= 1.52D-01 4.01D-02. 93 vectors produced by pass 3 Test12= 1.35D-14 1.04D-09 XBig12= 4.52D-04 1.88D-03. 93 vectors produced by pass 4 Test12= 1.35D-14 1.04D-09 XBig12= 8.87D-07 7.37D-05. 67 vectors produced by pass 5 Test12= 1.35D-14 1.04D-09 XBig12= 1.16D-09 2.94D-06. 21 vectors produced by pass 6 Test12= 1.35D-14 1.04D-09 XBig12= 1.37D-12 1.12D-07. 3 vectors produced by pass 7 Test12= 1.35D-14 1.04D-09 XBig12= 1.47D-15 3.46D-09. InvSVY: IOpt=1 It= 1 EMax= 5.07D-15 Solved reduced A of dimension 556 with 96 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 175.15 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 176.402 -14.195 186.411 2.456 -14.068 162.629 188.502 -23.023 209.813 15.207 -25.375 193.308 (Enter /cm/shared/apps/spack/cpu/opt/spack/linux-centos8-zen/gcc-8.3.1/gaussian-16.C.01-po5bqktfeugvmjyga3v7eigbecnokxng/g16/l716.exe) PT3257.900S Sun Jan 8 16:41:10 2023 -19.19706 -19.19113 -10.31576 -10.30899 -10.25985 -10.25801 -10.25498 -10.24653 -10.24564 -10.24290 -10.23778 -10.22937 -10.22814 -10.22284 -10.22269 -1.05808 -1.05049 -0.93403 -0.83595 -0.81883 -0.75905 -0.74068 -0.72288 -0.70069 -0.66027 -0.62707 -0.58555 -0.58256 -0.55285 -0.51519 -0.50142 -0.47138 -0.46548 -0.45916 -0.44904 -0.44699 -0.43111 -0.42872 -0.41979 -0.41188 -0.40816 -0.40375 -0.39712 -0.38789 -0.38252 -0.38185 -0.37168 -0.36976 -0.34974 -0.33611 -0.31989 -0.30436 -0.25875 -0.25200 -0.24534 -0.04285 -0.01134 0.05501 0.08159 0.08375 0.09093 0.11079 0.11639 0.12017 0.13283 0.13814 0.14171 0.14588 0.15383 0.15699 0.16438 0.17428 0.18315 0.19261 0.20636 0.21390 0.21909 0.22648 0.23385 0.25566 0.26276 0.27393 0.28385 0.29322 0.31157 0.32173 0.33348 0.33822 0.37911 0.38549 0.41087 0.43234 0.43443 0.44169 0.44755 0.46902 0.47715 0.48579 0.49670 0.51968 0.52793 0.53433 0.54042 0.54974 0.57039 0.58237 0.58794 0.61047 0.61410 0.61883 0.62648 0.64362 0.64922 0.66299 0.66850 0.67398 0.67683 0.68005 0.68639 0.68701 0.69122 0.69530 0.70069 0.70221 0.70325 0.70789 0.71125 0.71810 0.72086 0.72217 0.73581 0.73865 0.74441 0.74959 0.75518 0.77185 0.77595 0.77848 0.80025 0.80700 0.81287 0.83960 0.85612 0.88119 0.88346 0.90315 0.93528 0.93984 0.95269 0.96778 1.00512 1.01617 1.03346 1.08537 1.09127 1.12253 1.12938 1.15541 1.17078 1.19064 1.21576 1.23001 1.24420 1.26763 1.27855 1.30816 1.34637 1.40172 1.42426 1.43750 1.46073 1.49041 1.50223 1.51001 1.52971 1.54155 1.55409 1.55879 1.56376 1.56758 1.58241 1.58599 1.60609 1.63134 1.64111 1.66836 1.67365 1.68998 1.71175 1.71774 1.73982 1.75487 1.75996 1.76662 1.78212 1.78336 1.79787 1.80290 1.81082 1.82425 1.83036 1.83395 1.84496 1.85673 1.85949 1.86438 1.87241 1.88199 1.89998 1.90477 1.91490 1.92838 1.94241 1.95031 1.97718 1.99492 2.01700 2.03360 2.03904 2.04467 2.05046 2.06180 2.07956 2.09867 2.11894 2.13625 2.14517 2.16742 2.20440 2.20870 2.22299 2.23407 2.24137 2.27378 2.28097 2.31035 2.32597 2.34269 2.36224 2.38898 2.40587 2.42442 2.43971 2.44628 2.45059 2.45676 2.48282 2.50576 2.51789 2.53784 2.55083 2.57652 2.59764 2.60012 2.64048 2.64118 2.66423 2.68804 2.71225 2.73163 2.74773 2.75612 2.76002 2.77814 2.79221 2.80681 2.82748 2.86034 2.87890 2.90948 2.93070 2.95291 2.95462 2.97537 2.98219 2.98740 2.99663 3.00817 3.02778 3.03945 3.07613 3.09686 3.14127 3.19756 3.22729 3.27436 3.43454 3.44769 3.66130 3.66872 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 C C C C C C C C C O H H O H H C C C C H H H H H H H H H H H H -0.179616 0.176517 -0.081669 -0.244909 -0.037162 -0.075245 -0.048873 -0.241671 0.149345 -0.238726 0.071865 0.067994 -0.251549 0.094760 0.031996 0.076307 0.020435 0.027151 0.020385 0.055333 0.051623 0.044345 0.048180 0.060298 0.056693 0.050343 0.055178 0.049075 0.055402 0.068904 0.067291 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 13 16 17 18 19 C C C C C C C C C O O C C C C -0.084855 0.176517 -0.013676 -0.244909 -0.005166 -0.003380 -0.048873 -0.241671 0.149345 -0.238726 -0.251549 0.227609 0.185605 0.181748 0.211982 -0.00000 5.88669487e-01 -1.31061384e+00 -5.17232799e-01 1.76401578e+02 -1.41954508e+01 1.86411242e+02 2.45646107e+00 -1.40684006e+01 1.62628717e+02 -13.4408 -10.8686 -9.5870 0.0010 0.0011 0.0014 44.6596 55.8989 68.5067 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 44.4136 55.8362 68.4946 101.9023 117.0075 133.9866 157.7929 216.8845 228.4030 241.7671 268.1457 276.5678 320.7931 339.4390 377.9431 395.0422 406.9512 441.6052 507.3465 533.8025 556.6376 589.1177 613.1711 636.0141 668.5841 719.8606 797.1791 812.0704 839.6620 873.1812 901.1339 930.1696 945.0024 960.5502 977.9261 1010.7062 1017.7112 1048.9675 1053.9996 1072.0447 1091.0267 1100.8096 1121.0460 1139.5836 1165.6038 1183.5007 1191.0260 1224.5638 1242.2926 1271.1339 1302.8053 1319.0097 1329.8719 1343.9004 1358.5042 1382.2014 1387.5361 1391.0742 1413.6699 1426.6953 1431.4361 1437.4712 1440.8052 1446.8450 1448.3917 1452.2260 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