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=33.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 1.5237 1.5435 1.1153 1.5335 1.4603 1.2103 1.5168 1.5062 1.0904 1.5131 1.4998 1.5165 1.5238 1.1143 1.4845 1.0938 1.3493 1.5135 1.3611 1.5176 1.2134 1.1129 1.1133 1.1133 1.1097 1.114 1.1135 1.1139 1.1141 1.1134 1.1141 1.1106 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 31 100.6717 109.9708 110.6341 112.3069 113.1835 109.7621 112.011 124.1212 123.8512 102.2619 115.7973 119.152 122.9172 121.4321 110.6657 118.3466 118.3479 118.1749 117.7894 103.8291 108.3899 111.2688 113.2716 111.0367 108.9583 116.107 119.3471 113.4517 120.1875 115.8402 124.7179 111.5311 123.2997 121.1991 122.258 116.5211 119.2244 117.3086 123.2165 112.1922 109.5606 109.9869 108.2611 108.0061 108.7526 114.3382 110.2297 111.2362 108.0914 103.9972 108.641 110.7479 110.8641 111.7418 107.6972 107.8554 107.7707 109.9161 113.8664 110.5232 104.8411 108.2238 109.1962 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 32.1309 -149.3015 150.7797 -30.6528 -87.8045 90.7631 -29.9744 90.7307 -149.4808 -146.9093 -26.2041 93.5843 88.112 -151.1828 -31.3944 177.2563 -63.254 56.9871 65.1381 -175.3723 -55.1311 -61.2046 58.285 178.5262 -19.694 -81.5249 119.5943 161.7339 99.903 -58.9778 -1.2936 139.6822 -138.5613 2.4144 -14.0865 -160.4301 144.2728 -2.0708 20.591 -96.7666 140.2556 86.6744 -30.6832 -153.661 -120.4594 122.183 -0.7948 9.1549 152.477 -143.8161 -0.4939 40.1886 160.4593 -80.0509 178.2507 -61.4786 58.0112 -28.731 91.5398 -148.9705 -82.7193 91.7166 31.9375 -153.6266 156.056 -29.5081 82.944 -104.571 15.4745 -172.0405 -129.519 42.966 -15.6562 166.1004 172.7134 -5.53 42.4251 159.6966 -76.9678 -144.9647 -27.6933 95.6423 -9.7864 176.1244 168.5534 -5.5358 -15.0231 106.9769 -132.4476 166.6562 -71.3439 49.2317 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 1058.7302419862 31 1.00e+00 60 F IExCor= 1009 DFT=T Ex+Corr=PBE1PBE ExCW=0 ScaHFX= 0.250000 ScaDFX= 0.750000 0.750000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=141 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt Berny optimization. local minimum Step number 12 out of a maximum of 186 All quantities printed in internal units (Hartrees-Bohrs-Radians) -0.00184 0.00062 0.00114 0.00242 0.00299 0.00548 0.00774 0.00910 0.01129 0.01545 0.01709 0.01808 0.01996 0.02460 0.02853 0.03352 0.03481 0.03877 0.04026 0.04235 0.04239 0.04293 0.04365 0.04492 0.04852 0.05113 0.05188 0.05327 0.05427 0.05585 0.05810 0.06975 0.07500 0.08666 0.10860 0.11183 0.11282 0.11505 0.12067 0.12369 0.13170 0.13626 0.13846 0.13997 0.14479 0.14717 0.14807 0.15242 0.15662 0.16896 0.18620 0.19246 0.20209 0.20663 0.21760 0.22788 0.25101 0.26191 0.27387 0.27854 0.28380 0.29608 0.30264 0.31261 0.31502 0.31590 0.31860 0.31944 0.31982 0.32026 0.32040 0.32105 0.32303 0.32353 0.32468 0.32697 0.32914 0.33050 0.33437 0.33824 0.35969 0.36078 0.36750 0.42785 0.59258 0.89573 0.90760 1 2 0.00030262 0.00000008 0.00000036 0.00000036 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 2.88627 2.92802 2.08680 2.87859 2.80141 2.28436 2.86189 2.89790 2.06433 2.90188 2.79616 2.83447 2.85980 2.07566 2.81236 2.07201 2.56540 2.82119 2.81183 2.82669 2.29922 2.07955 2.08233 2.08168 2.07304 2.08593 2.07851 2.07909 2.07869 2.08170 2.08487 2.07219 2.08493 1.85266 1.86640 1.92421 1.94729 1.97948 1.89057 1.91526 2.16742 2.19774 1.89591 2.06571 2.05883 2.15089 2.04098 1.87755 2.14867 1.93663 2.07071 2.12802 1.87173 1.89421 1.93185 1.95396 1.92936 1.88295 2.18985 1.93352 2.12944 2.02447 1.96768 2.10204 2.00089 2.17842 2.07604 2.19391 2.01309 2.01817 2.12872 2.13088 1.93804 1.93155 1.93763 1.88300 1.88866 1.88292 1.97205 1.94031 1.90608 1.88661 1.89837 1.85643 1.92920 1.92204 1.93967 1.89463 1.88814 1.88891 1.90912 1.98195 1.93055 1.88870 1.85323 1.89543 0.02402 3.08978 2.10496 -1.11247 -2.12651 0.93924 -0.10400 2.00999 -2.20994 -2.13108 -0.01708 2.04617 2.01138 -2.15781 -0.09456 -3.08697 -0.99356 1.09945 1.12153 -3.06824 -0.97523 -1.05025 1.04316 3.13617 0.06709 -1.03460 2.62383 -2.99703 2.18447 -0.44029 -0.13218 2.37742 -2.65136 -0.14176 -0.25850 -2.72086 2.37149 -0.09086 0.14539 -1.93048 2.25290 1.29060 -0.78527 -2.88507 -2.39718 1.81013 -0.28967 0.28480 2.80304 -2.28977 0.22848 0.68923 2.78002 -1.41274 3.13410 -1.05829 1.03213 -0.61585 1.47494 -2.71782 -1.19000 1.84215 0.87255 -2.37849 2.99919 -0.25185 1.49868 -1.70510 0.20311 -3.00067 -2.33328 0.74612 -0.15082 3.01007 3.05963 -0.06266 1.01839 3.13007 -1.01692 -2.18852 -0.07684 2.05936 -0.39207 2.85912 2.73219 -0.29981 -0.30762 1.81722 -2.42287 2.85266 -1.30568 0.73741 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00001 0.00002 0.00001 -0.00002 -0.00002 0.00000 0.00001 0.00002 -0.00000 0.00001 -0.00002 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00003 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00001 -0.00005 0.00006 -0.00005 0.00004 0.00001 0.00002 -0.00001 -0.00001 -0.00001 0.00011 -0.00003 -0.00004 -0.00002 -0.00001 -0.00000 -0.00002 -0.00000 0.00003 0.00002 -0.00001 -0.00002 -0.00001 0.00000 0.00002 0.00010 -0.00004 0.00001 -0.00001 -0.00004 -0.00001 -0.00000 0.00001 0.00001 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 0.00001 0.00001 -0.00001 -0.00002 0.00001 -0.00001 -0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00000 -0.00039 -0.00041 -0.00048 -0.00050 -0.00047 -0.00049 0.00029 0.00029 0.00029 0.00038 0.00038 0.00038 0.00038 0.00038 0.00038 0.00005 0.00005 0.00004 -0.00001 -0.00000 -0.00002 0.00002 0.00002 0.00001 0.00035 0.00035 0.00022 0.00036 0.00037 0.00024 -0.00016 -0.00018 -0.00003 -0.00006 -0.00005 -0.00007 0.00007 0.00005 -0.00009 -0.00008 -0.00010 -0.00008 -0.00007 -0.00009 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0.00005 0.00005 0.00035 0.00036 0.00023 0.00038 0.00039 0.00026 -0.00015 -0.00017 -0.00002 -0.00005 -0.00005 -0.00005 0.00007 0.00007 -0.00011 -0.00009 -0.00010 -0.00010 -0.00009 -0.00009 -0.00009 -0.00007 -0.00008 0.00013 0.00005 0.00012 0.00004 0.00007 0.00007 0.00007 0.00004 0.00004 0.00004 0.00005 0.00005 0.00005 -0.00005 -0.00006 -0.00004 -0.00006 -0.00005 -0.00007 0.00002 -0.00004 -0.00003 -0.00009 0.00003 -0.00003 -0.00012 -0.00006 -0.00004 0.00001 -0.00014 -0.00011 -0.00012 -0.00021 -0.00018 -0.00019 0.00015 0.00016 0.00010 0.00011 0.00073 0.00075 0.00071 0.00078 0.00080 0.00076 2.88627 2.92803 2.08681 2.87857 2.80140 2.28437 2.86191 2.89792 2.06433 2.90188 2.79614 2.83447 2.85980 2.07566 2.81236 2.07201 2.56540 2.82118 2.81181 2.82668 2.29922 2.07955 2.08233 2.08168 2.07303 2.08593 2.07851 2.07909 2.07869 2.08170 2.08487 2.07219 2.08494 1.85265 1.86634 1.92428 1.94725 1.97951 1.89057 1.91528 2.16741 2.19773 1.89590 2.06582 2.05881 2.15085 2.04096 1.87754 2.14867 1.93662 2.07070 2.12805 1.87176 1.89419 1.93185 1.95394 1.92936 1.88297 2.18995 1.93349 2.12944 2.02449 1.96764 2.10202 2.00087 2.17845 2.07605 2.19392 2.01306 2.01818 2.12872 2.13087 1.93804 1.93155 1.93764 1.88300 1.88866 1.88292 1.97205 1.94030 1.90611 1.88664 1.89838 1.85638 1.92920 1.92205 1.93967 1.89463 1.88815 1.88891 1.90912 1.98197 1.93054 1.88872 1.85322 1.89542 0.02361 3.08934 2.10447 -1.11299 -2.12700 0.93873 -0.10369 2.01029 -2.20964 -2.13066 -0.01669 2.04658 2.01179 -2.15742 -0.09415 -3.08689 -0.99347 1.09953 1.12156 -3.06821 -0.97521 -1.05020 1.04322 3.13622 0.06745 -1.03423 2.62407 -2.99664 2.18486 -0.44002 -0.13232 2.37725 -2.65138 -0.14181 -0.25855 -2.72091 2.37157 -0.09079 0.14528 -1.93057 2.25281 1.29050 -0.78536 -2.88517 -2.39727 1.81006 -0.28975 0.28492 2.80309 -2.28965 0.22852 0.68930 2.78009 -1.41267 3.13414 -1.05825 1.03217 -0.61580 1.47499 -2.71777 -1.19004 1.84209 0.87251 -2.37854 2.99914 -0.25191 1.49871 -1.70514 0.20309 -3.00077 -2.33325 0.74608 -0.15094 3.01001 3.05959 -0.06265 1.01825 3.12996 -1.01704 -2.18873 -0.07702 2.05917 -0.39192 2.85928 2.73228 -0.29970 -0.30689 1.81797 -2.42217 2.85344 -1.30488 0.73817 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000003 0.000001 0.001620 0.000303 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -6.788966e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 1 1 1 1 2 2 3 3 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 1.5273 1.5494 1.1043 1.5233 1.4824 1.2088 1.5144 1.5335 1.0924 1.5356 1.4797 1.4999 1.5133 1.0984 1.4882 1.0965 1.3575 1.4929 1.488 1.4958 1.2167 1.1005 1.1019 1.1016 1.097 1.1038 1.0999 1.1002 1.1 1.1016 1.1033 1.0966 1.1033 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 31 106.1493 106.9369 110.2492 111.5714 113.4159 108.3217 109.7364 124.1839 125.9212 108.6277 118.3562 117.9625 123.2368 116.9396 107.5755 123.1095 110.9606 118.6429 121.9268 107.2425 108.5301 110.6867 111.9536 110.5443 107.8851 125.4693 110.7824 122.0079 115.9939 112.7399 120.4378 114.6424 124.814 118.9483 125.7017 115.3416 115.6324 121.9669 122.0907 111.0416 110.6699 111.0183 107.8879 108.2122 107.8832 112.9901 111.1714 109.2105 108.0951 108.7687 106.3655 110.5348 110.125 111.1351 108.5542 108.1826 108.2267 109.3843 113.5574 110.6126 108.2148 106.182 108.6003 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 1.3764 177.0313 120.6054 -63.7398 -121.8401 53.8147 -5.959 115.1642 -126.6203 -122.1017 -0.9786 117.2369 115.2434 -123.6334 -5.4179 -176.8704 -56.9266 62.9938 64.2591 -175.7971 -55.8767 -60.1749 59.7689 179.6893 3.8441 -59.278 150.3346 -171.7171 125.1608 -25.2266 -7.5731 136.2163 -151.9118 -8.1223 -14.8111 -155.8937 135.8765 -5.2061 8.3303 -110.6085 129.0818 73.946 -44.9928 -165.3024 -137.3485 103.7127 -16.5969 16.3176 160.6026 -131.1943 13.0907 39.49 159.2835 -80.9441 179.5708 -60.6357 59.1367 -35.2856 84.5079 -155.7197 -68.1817 105.5475 49.9936 -136.2772 171.841 -14.4297 85.8683 -97.6951 11.6375 -171.9259 -133.6872 42.7494 -8.6414 172.4643 175.3041 -3.5901 58.3492 179.3398 -58.2651 -125.3932 -4.4026 117.9925 -22.4637 163.8155 156.5427 -17.178 -17.6254 104.1193 -138.8204 163.4453 -74.8101 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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) -0.0350472287 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 1.523689 0.000000 2.474235 1.460277 0.000000 2.405953 2.318166 1.516793 0.000000 1.543537 2.361181 2.492027 1.513135 0.000000 3.238665 2.513075 1.506231 1.499768 2.587271 0.000000 3.393163 2.813813 2.537755 2.494995 2.817397 1.484462 0.000000 3.205032 3.213534 3.345500 2.881516 2.489880 2.511103 1.349267 0.000000 2.487643 3.115692 3.386236 2.536397 1.523761 2.918432 2.361283 1.361074 0.000000 2.419805 1.210323 2.359304 3.474434 3.480059 3.331993 3.357565 3.817118 3.964545 0.000000 4.288177 3.488634 2.253912 2.257330 3.544534 1.093827 2.194435 3.322621 3.841732 4.214457 0.000000 3.285986 2.207454 1.090449 2.299430 3.431166 2.273953 3.478361 4.407449 4.454370 2.834845 2.611293 0.000000 3.161336 4.108099 4.534905 3.599060 2.343234 4.118841 3.482027 2.265907 1.213412 4.885958 5.002416 5.587452 0.000000 1.115267 2.173988 3.379409 3.344503 2.221068 3.963555 3.712158 3.229148 2.543383 2.640121 5.053694 4.243361 2.916825 0.000000 2.207220 3.312299 3.370480 2.177516 1.114252 3.489416 3.828426 3.363542 2.160232 4.443045 4.312999 4.159029 2.502183 2.810448 0.000000 3.579826 3.634415 2.604770 1.516519 2.599301 2.582618 3.798731 4.187320 3.708858 4.788384 2.785146 2.860700 4.578464 4.597237 2.645915 0.000000 4.433986 4.491572 4.785656 4.395170 3.859464 3.899303 2.511886 1.517633 2.449579 4.841000 4.564207 5.830869 2.727454 4.140944 4.605201 5.651283 0.000000 1.533460 2.513942 3.250038 3.209977 2.568586 4.332093 4.804627 4.690009 3.815177 3.259724 5.262411 3.676310 4.292494 2.179867 2.660097 3.877518 5.935518 0.000000 4.674882 3.776831 3.474873 3.829501 4.309312 2.478636 1.513548 2.520662 3.768610 3.916837 2.693827 4.172611 4.784931 4.889430 5.338737 5.020217 2.992824 6.074790 0.000000 4.385914 4.094707 2.793232 2.193938 3.552215 2.715422 4.118392 4.790258 4.566354 5.130150 2.511009 2.703202 5.532577 5.432079 3.740012 1.112907 6.237711 4.670065 5.085764 0.000000 4.174454 4.443576 3.511611 2.161004 2.884922 3.104207 4.079345 4.247663 3.696058 5.621458 3.213415 3.905998 4.384818 5.070527 2.684424 1.113345 5.584036 4.563861 5.333426 1.804053 0.000000 3.558163 3.833290 3.040392 2.166446 2.866213 3.460463 4.644399 4.921529 4.223214 4.981089 3.780496 3.133574 4.960262 4.614827 2.635341 1.113316 6.397932 3.398404 5.919751 1.801122 1.809964 0.000000 5.268200 5.056507 5.196231 4.963831 4.703782 4.155477 2.712823 2.218744 3.401791 5.282099 4.617380 6.163170 3.803627 5.046142 5.517108 6.185330 1.109716 6.793654 2.611024 6.611089 6.130757 7.036349 0.000000 4.412686 4.543167 5.152885 4.934340 4.187487 4.541122 3.157678 2.171015 2.839778 4.691147 5.331136 6.201037 2.920545 3.860086 4.941058 6.297516 1.113970 5.887019 3.568631 6.943385 6.333427 6.923232 1.800044 0.000000 5.009701 5.303947 5.520250 4.857066 4.208243 4.548329 3.309577 2.183444 2.702607 5.788005 5.143221 6.577759 2.584764 4.716079 4.728541 5.935557 1.113540 6.431415 3.900300 6.592748 5.662591 6.676615 1.751918 1.809389 0.000000 2.191468 3.487409 4.181833 3.812728 2.878440 5.075444 5.453868 5.101868 4.005516 4.251930 6.007850 4.671291 4.181513 2.539132 2.567667 4.306086 6.244382 1.113909 6.819673 5.229907 4.782132 3.724463 7.202514 6.168425 6.575502 0.000000 2.193091 2.805000 3.774089 4.092614 3.533079 5.018541 5.421014 5.374271 4.638327 3.149591 5.951305 4.055203 5.103751 2.521984 3.745250 4.831225 6.529821 1.114101 6.538239 5.507160 5.604550 4.337667 7.348687 6.332961 7.126517 1.799032 0.000000 2.203651 2.767754 3.012992 2.967304 2.815243 4.183349 4.982004 5.085743 4.272034 3.633320 4.954719 3.173462 4.889677 3.120528 2.815886 3.260817 6.468582 1.113408 6.236386 3.932672 4.067942 2.597786 7.252540 6.577587 6.956255 1.800285 1.799470 0.000000 4.806687 3.615753 3.249215 4.013354 4.690990 2.609933 2.163504 3.352652 4.456574 3.552323 2.720779 3.710367 5.554589 5.114636 5.759811 5.161990 3.985433 6.074312 1.114065 5.071217 5.671084 5.987481 3.654680 4.406973 4.951136 6.950085 6.406319 6.149200 0.000000 5.057986 4.247630 4.278529 4.656803 4.852796 3.443487 2.210094 2.754059 4.073070 4.167990 3.787764 5.030873 4.920395 5.030977 5.893153 5.956427 2.695536 6.525416 1.110603 6.119566 6.240218 6.804601 2.124934 3.033473 3.688815 7.227775 6.895402 6.848328 1.763070 0.000000 5.529199 4.696322 4.139851 4.287746 4.920782 2.888141 2.170863 3.096000 4.334410 4.951937 2.715037 4.746587 5.301440 5.818506 5.854422 5.243039 3.424617 6.898253 1.113567 5.181337 5.403968 6.250993 2.835825 4.204481 4.117006 7.601315 7.453038 6.959655 1.804747 1.812942 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.8212635 0.6082059 0.5437279 -19.19525 -19.17809 -10.31331 -10.29394 -10.26717 -10.25848 -10.25097 -10.24590 -10.24313 -10.23961 -10.23493 -10.23313 -10.23112 -10.22911 -10.22653 -1.05747 -1.04761 -0.93967 -0.84342 -0.82118 -0.75934 -0.73677 -0.72330 -0.69341 -0.65802 -0.62957 -0.60257 -0.58015 -0.55574 -0.51972 -0.50225 -0.46924 -0.46705 -0.45843 -0.45036 -0.43922 -0.43253 -0.42839 -0.41516 -0.41214 -0.40586 -0.39679 -0.39269 -0.38744 -0.38276 -0.37700 -0.37158 -0.36859 -0.35031 -0.33616 -0.32113 -0.29480 -0.25773 -0.25415 -0.23916 -0.05086 -0.01724 0.06615 0.08152 0.08291 0.09866 0.10775 0.11395 0.11690 0.12481 0.13379 0.13951 0.15169 0.15414 0.15654 0.16079 0.16596 0.17042 0.17872 0.18947 0.20805 0.21475 0.21904 0.23405 0.24118 0.25387 0.27707 0.29068 0.29442 0.30990 0.32608 0.33586 0.34761 0.38293 0.39640 0.42046 0.42414 0.43195 0.44506 0.45388 0.46613 0.48847 0.49215 0.51223 0.51490 0.52208 0.53651 0.55717 0.56776 0.57062 0.58708 0.58960 0.59922 0.61270 0.62712 0.63579 0.64503 0.65226 0.65970 0.66411 0.66952 0.67849 0.67907 0.68312 0.68565 0.68867 0.69363 0.69491 0.70156 0.70264 0.70441 0.70763 0.71511 0.71749 0.72008 0.72912 0.73135 0.73655 0.75057 0.75456 0.76405 0.77241 0.77492 0.79262 0.80890 0.81395 0.83198 0.86259 0.86987 0.89718 0.90547 0.91446 0.93468 0.96000 0.99209 1.00201 1.02417 1.04671 1.06700 1.09242 1.12060 1.13057 1.15099 1.17201 1.19559 1.22125 1.24594 1.25272 1.26387 1.30015 1.30446 1.33992 1.37356 1.43097 1.44592 1.46410 1.48420 1.49948 1.50631 1.52294 1.52845 1.54176 1.54375 1.56140 1.57056 1.57425 1.58753 1.61229 1.63525 1.65816 1.66839 1.67354 1.70669 1.71464 1.72990 1.74528 1.75137 1.75937 1.77223 1.77641 1.78285 1.78965 1.80066 1.80573 1.81902 1.81942 1.83604 1.84720 1.85791 1.86307 1.86982 1.87648 1.89173 1.90478 1.91022 1.91412 1.93083 1.93631 1.96207 1.97498 1.98638 1.99909 2.00587 2.01896 2.02624 2.05969 2.07023 2.09808 2.10584 2.11279 2.11983 2.14424 2.17268 2.19695 2.20400 2.22043 2.23836 2.25400 2.26876 2.29315 2.31325 2.33079 2.34278 2.36488 2.37633 2.40639 2.41260 2.42133 2.44363 2.44895 2.47176 2.49219 2.49984 2.51916 2.52133 2.54856 2.55870 2.57096 2.60992 2.61871 2.65294 2.66439 2.68375 2.70067 2.74044 2.74396 2.76123 2.76926 2.77900 2.80441 2.81358 2.83873 2.86354 2.86661 2.90020 2.91104 2.92312 2.93972 2.94327 2.95182 2.96969 2.98133 2.99469 3.00350 3.03142 3.04812 3.10714 3.14379 3.21177 3.24598 3.32042 3.43649 3.50563 3.66280 3.70702 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 -0.095210 0.122874 -0.029915 -0.284080 -0.098374 -0.031051 -0.094857 -0.149077 0.147809 -0.241825 0.078081 0.080338 -0.262333 0.060392 0.038532 0.049363 0.000915 -0.014676 -0.017137 0.046624 0.055257 0.049995 0.049033 0.065918 0.060852 0.070567 0.062867 0.057380 0.066700 0.069388 0.085650 -0.00000 -0.8839 -3.7080 3.0135 4.8592 -79.5682 -95.1218 -95.3290 -6.6831 -3.1096 -8.1477 10.4381 -5.1154 -5.3227 -6.6831 -3.1096 -8.1477 4.2754 -40.4811 19.0268 -11.3260 -4.8656 -4.5604 5.5505 11.0008 1.6272 1.8509 -1656.2758 -1083.6671 -830.7751 -6.1691 11.2705 -31.5315 -24.2142 -9.1913 -22.4621 -438.4784 -412.6905 -296.5532 -2.0584 -4.4520 -7.9293 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 1.527347 0.000000 2.461632 1.482442 0.000000 2.483827 2.434218 1.514447 0.000000 1.549440 2.459678 2.460920 1.535607 0.000000 3.056100 2.590116 1.533502 1.479666 2.484581 0.000000 3.248587 3.119429 2.686085 2.595887 2.848761 1.488235 0.000000 3.084236 3.575535 3.481140 2.971625 2.540163 2.470793 1.357550 0.000000 2.486232 3.468350 3.468132 2.527032 1.513340 2.838447 2.452012 1.487954 0.000000 2.422554 1.208833 2.400328 3.599439 3.625463 3.581516 3.994613 4.526138 4.562836 0.000000 4.116948 3.477555 2.178775 2.194026 3.462877 1.096461 2.163007 3.284299 3.764520 4.342435 0.000000 3.422076 2.215767 1.092394 2.302260 3.460972 2.250077 3.532093 4.487822 4.525274 2.736997 2.419704 0.000000 3.325453 4.538362 4.628975 3.560951 2.391694 4.013721 3.552144 2.370219 1.216697 5.595117 4.873593 5.674455 0.000000 1.104287 2.129538 3.175658 3.258431 2.208703 3.461777 3.160610 2.771493 2.470389 2.751929 4.550133 4.175794 3.201684 0.000000 2.193089 3.253779 3.266693 2.179079 1.098392 3.423573 3.892493 3.448240 2.125475 4.352686 4.289683 4.130728 2.508462 2.927156 0.000000 3.762082 3.739150 2.650473 1.499936 2.610761 2.605114 3.834507 4.168449 3.540260 4.826992 2.780157 2.956367 4.306182 4.638229 2.676862 0.000000 4.211795 4.822687 4.913083 4.460616 3.849365 3.888302 2.539774 1.495820 2.521261 5.618974 4.584953 5.907985 2.815254 3.579608 4.630412 5.602630 0.000000 1.523282 2.502729 3.552800 3.558841 2.568477 4.436139 4.767223 4.503065 3.630674 2.971241 5.439147 4.292827 4.137565 2.144156 2.572122 4.499773 5.511279 0.000000 4.447991 3.996890 3.585840 3.894609 4.302615 2.509261 1.492908 2.527026 3.868341 4.557693 2.696762 4.166631 4.883474 4.203293 5.367224 5.051705 3.083748 5.958521 0.000000 4.535321 4.173152 2.839723 2.155478 3.544333 2.774080 4.152190 4.766182 4.408858 5.140013 2.528880 2.773431 5.260189 5.395938 3.746347 1.100451 6.203112 5.333124 5.128451 0.000000 4.310491 4.551923 3.534995 2.151945 2.899498 3.086837 4.040319 4.141737 3.430939 5.706591 3.211326 3.962619 3.964874 5.061387 2.817012 1.101922 5.441920 5.078813 5.296968 1.780490 0.000000 3.872436 3.946584 3.109147 2.156045 2.893897 3.486821 4.711256 4.933818 4.072923 4.949666 3.766310 3.313840 4.710889 4.875451 2.610091 1.101580 6.360408 4.229159 5.977730 1.783875 1.781349 0.000000 5.028359 5.387346 5.352231 5.050225 4.699192 4.191725 2.737234 2.173175 3.462834 6.096231 4.691175 6.249171 3.847902 4.400143 5.557120 6.169350 1.097005 6.409154 2.732569 6.616613 6.017394 7.029149 0.000000 4.128336 4.843275 5.253231 4.966636 4.126405 4.490020 3.169667 2.156049 2.924078 5.482634 5.310069 6.277231 3.113266 3.268355 4.879278 6.228847 1.103826 5.282549 3.641871 6.894936 6.171209 6.872235 1.781586 0.000000 4.759482 5.570027 5.587553 4.866235 4.146983 4.510108 3.322647 2.128372 2.653758 6.462882 5.163340 6.600763 2.489120 4.209281 4.721277 5.811021 1.099900 5.934735 4.005405 6.487790 5.452034 6.537854 1.785956 1.764197 0.000000 2.169469 3.464999 4.428008 4.140999 2.861141 5.080874 5.239498 4.694023 3.626499 3.995678 6.115318 5.250832 3.800758 2.485397 2.595527 4.984496 5.515609 1.100208 6.504605 5.936053 5.365249 4.686553 6.510453 5.215175 5.768394 0.000000 2.164124 2.722412 4.029122 4.375228 3.515019 5.051727 5.305502 5.137637 4.480648 2.718285 6.042281 4.655340 5.025271 2.476475 3.655949 5.402321 6.042313 1.099997 6.316194 6.135498 6.068713 5.138836 6.874849 5.665286 6.579547 1.786237 0.000000 2.178066 2.787477 3.527632 3.476633 2.805482 4.583187 5.221943 5.101073 4.132108 3.282349 5.468669 4.071901 4.658732 3.074242 2.559721 4.099728 6.263045 1.101588 6.456890 4.888659 4.766945 3.597192 7.142887 6.172011 6.640121 1.783350 1.783677 0.000000 4.431157 3.663921 3.395377 4.122719 4.604603 2.753890 2.130563 3.256937 4.461618 3.959246 2.941507 3.812142 5.560096 4.215293 5.695975 5.347773 3.898045 5.865631 1.103264 5.345305 5.793486 6.180266 3.618785 4.232289 4.903332 6.548260 6.057101 6.348252 0.000000 4.968314 4.717882 4.532968 4.754584 4.895953 3.474260 2.177100 2.709641 4.183054 5.208895 3.744678 5.191744 5.027864 4.494663 5.943373 5.953554 2.686658 6.456763 1.096556 6.121304 6.095630 6.868865 2.045419 3.142245 3.642598 6.886171 6.764658 7.088440 1.782117 0.000000 5.264007 4.725664 4.003156 4.217411 4.900391 2.772352 2.146108 3.231930 4.496669 5.326542 2.512857 4.397196 5.483211 5.159197 5.907804 5.118181 3.796037 6.772479 1.103299 5.000319 5.290910 6.131572 3.312573 4.525610 4.558868 7.340931 7.198526 7.151365 1.764347 1.786474 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.7668192 0.5834839 0.5257330 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. 9316 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=908438594. 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= 1.80D-01 1.02D-01. AX will form 90 AO Fock derivatives at one time. 90 vectors produced by pass 1 Test12= 1.35D-14 1.04D-09 XBig12= 3.75D-02 4.71D-02. 90 vectors produced by pass 2 Test12= 1.35D-14 1.04D-09 XBig12= 4.42D-04 3.24D-03. 90 vectors produced by pass 3 Test12= 1.35D-14 1.04D-09 XBig12= 2.67D-06 2.24D-04. 90 vectors produced by pass 4 Test12= 1.35D-14 1.04D-09 XBig12= 6.61D-09 1.06D-05. 69 vectors produced by pass 5 Test12= 1.35D-14 1.04D-09 XBig12= 8.21D-12 2.34D-07. 23 vectors produced by pass 6 Test12= 1.35D-14 1.04D-09 XBig12= 8.73D-15 6.81D-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 0.000 176.920 1.371 244.246 -3.049 9.672 174.652 -3.47746096e-01 -1.45883407e+00 1.18559586e+00 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 0.001645362 -0.007108696 0.001278539 -0.033794520 -0.021648773 -0.020209695 0.022869861 0.014241263 -0.000972108 0.000540089 0.048195649 0.020166049 0.002225918 0.001128212 -0.001358849 0.015406407 -0.022811667 -0.026865776 -0.019341320 0.004003641 0.042503287 -0.034259671 -0.044056172 0.071702154 0.038662311 0.043943315 -0.070767281 -0.002694082 -0.001485275 -0.004288887 -0.002051773 0.000930354 -0.001126252 -0.002227047 0.000471058 0.002006022 0.017259135 -0.016107844 -0.009381293 -0.001472165 0.009066974 0.002380344 -0.006791464 -0.005856498 0.006288186 0.004532561 -0.002142797 -0.002044007 -0.000586015 -0.005001834 0.003356653 -0.001391213 0.003077440 -0.003486014 -0.006289993 -0.006351707 -0.004769924 0.002736418 -0.005991754 -0.004976799 -0.005923744 0.004091440 -0.002390336 0.002277425 -0.002204856 0.006848609 -0.002123131 0.005242992 -0.008353744 0.006122674 0.002615980 0.004874572 -0.008047326 0.003731633 -0.007290765 -0.005919135 0.000372437 0.006251367 0.006720856 0.000826941 0.005171908 0.000192512 -0.007303123 -0.001721133 0.009211879 0.000477227 0.001253868 0.006237345 0.006776144 0.001330963 -0.003728155 -0.001121705 -0.005409659 0.071702154 0.017320713 (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 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 -654.274459402900 -654.274460019992 -0.000000617093 -654.274460027196 -0.000000007204 -654.274460029356 -0.000000002160 -654.274460029533 -0.000000000177 -654.274460029588 -0.000000000055 -654.274460030 6 6.475819164993e+02 -3.607500058840e+03 1.261743535563e+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 0.000 183.295 18.538 235.850 6.177 8.085 174.149 (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. PT8649.700S Sun Jan 8 16:39:55 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 -0.034818 0.122874 0.050423 -0.284080 -0.059842 0.047030 -0.094857 -0.149077 0.147809 -0.241825 -0.262333 0.201239 0.176718 0.176138 0.204601 -0.00000 -19.19644 -19.19213 -10.31546 -10.31040 -10.25914 -10.25892 -10.25619 -10.24791 -10.24452 -10.24120 -10.23829 -10.22944 -10.22841 -10.22710 -10.22324 -1.05788 -1.05154 -0.93457 -0.83572 -0.81899 -0.76019 -0.74101 -0.72524 -0.69512 -0.65991 -0.62513 -0.59473 -0.58514 -0.55042 -0.51008 -0.50114 -0.47499 -0.46650 -0.45812 -0.44663 -0.44254 -0.43710 -0.42818 -0.41870 -0.41393 -0.40930 -0.40459 -0.39437 -0.39050 -0.38679 -0.38189 -0.37271 -0.36801 -0.35156 -0.33529 -0.31925 -0.30532 -0.26387 -0.25135 -0.24304 -0.04214 -0.01314 0.05613 0.07532 0.08307 0.09452 0.10972 0.11332 0.12279 0.13188 0.13609 0.13959 0.14485 0.14859 0.16188 0.16611 0.17152 0.18120 0.19051 0.19607 0.20434 0.21748 0.22508 0.23521 0.24113 0.25697 0.27607 0.28410 0.29416 0.30358 0.31650 0.32776 0.34283 0.37952 0.39017 0.40890 0.43443 0.43607 0.44457 0.44852 0.46399 0.48182 0.49074 0.49384 0.50903 0.51813 0.53226 0.54034 0.56049 0.56708 0.58513 0.58948 0.59844 0.61398 0.62314 0.63807 0.64050 0.64812 0.65732 0.66343 0.67085 0.67395 0.67742 0.68169 0.68552 0.69020 0.69248 0.69705 0.70187 0.70434 0.70783 0.71199 0.71323 0.71766 0.72092 0.72404 0.72870 0.73864 0.74564 0.75484 0.76021 0.76497 0.77837 0.79435 0.80244 0.80981 0.83469 0.85634 0.86662 0.87099 0.88259 0.90313 0.91137 0.94400 0.97123 0.98680 1.00640 1.03460 1.09175 1.10990 1.12034 1.12414 1.15775 1.18017 1.18858 1.19546 1.22680 1.25112 1.26223 1.28275 1.31308 1.34082 1.40391 1.41720 1.42742 1.46452 1.47777 1.49624 1.50185 1.51322 1.53556 1.53859 1.55299 1.55606 1.55964 1.56816 1.57809 1.60369 1.60688 1.64531 1.65921 1.66755 1.68537 1.69739 1.72162 1.72780 1.75974 1.77421 1.78163 1.78791 1.79065 1.79260 1.80041 1.81340 1.81785 1.82204 1.83470 1.83680 1.84460 1.85484 1.86295 1.87530 1.88225 1.89127 1.89261 1.90334 1.91784 1.93028 1.95429 1.96772 1.99098 2.01534 2.02713 2.03375 2.04397 2.05219 2.06114 2.08881 2.10331 2.11376 2.14645 2.15172 2.17237 2.18492 2.19783 2.21850 2.23648 2.23918 2.25528 2.27703 2.30155 2.33181 2.34865 2.36534 2.39595 2.40608 2.42180 2.43626 2.44228 2.45266 2.46679 2.47327 2.50169 2.53434 2.53546 2.54937 2.55744 2.58745 2.60662 2.62818 2.64909 2.66806 2.68606 2.70507 2.73596 2.74117 2.75284 2.75884 2.77238 2.78804 2.80874 2.82364 2.84875 2.87348 2.90225 2.93248 2.94605 2.95065 2.96669 2.97598 2.98651 2.99711 3.00329 3.02728 3.04191 3.06896 3.09964 3.13967 3.19184 3.21840 3.26611 3.43427 3.44293 3.66273 3.66694 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 -0.145734 0.202301 -0.098568 -0.248171 -0.065443 -0.067377 -0.050180 -0.252229 0.180938 -0.238416 0.074592 0.062298 -0.248432 0.081354 0.031022 0.080681 0.016371 -0.015597 0.018269 0.045359 0.055136 0.052474 0.052211 0.061484 0.055808 0.061157 0.056015 0.051490 0.068596 0.055176 0.067414 -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 -0.064379 0.202301 -0.036270 -0.248171 -0.034421 0.007215 -0.050180 -0.252229 0.180938 -0.238416 -0.248432 0.233650 0.185873 0.153065 0.209455 -0.00000 1.39818815e+00 -1.37524962e-01 -1.87628544e-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'] 0.6414 -2.6711 2.3310 3.6027 -90.1267 -94.3758 -90.1802 -11.1003 -9.7249 -8.3562 1.4342 -2.8149 1.3807 -11.1003 -9.7249 -8.3562 13.2679 -32.9989 12.5293 -8.5504 0.8099 7.5887 10.0900 7.6643 1.3589 8.2699 -1663.4744 -1129.2401 -874.8825 -22.3127 -38.1663 -40.0801 -28.5411 -19.1026 -13.8904 -469.2057 -446.6205 -323.5704 -20.9749 -18.9904 -15.1256 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -654.27446 8.375E-9 2.604E-6 -12.8212161,6.387861,6.4333551,5.447957,-2.9686591,-0.6968239 C01 [X(C13H16O2)] -0.0215986 0.7400406 1.2086857 0.|0.|0.|0.|0.|0. -0.000004229 -0.000005676 -0.000002122 -0.000001079 0.000000241 0.000001084 -0.000005298 -0.000001551 -0.000001633 -0.000002042 0.000001156 0.000005143 0.000001480 0.000003229 -0.000004076 0.000002174 -0.000001481 0.000000157 0.000002273 -0.000003163 0.000003734 0.000005892 0.000004887 -0.000000478 -0.000003986 -0.000003525 0.000001992 -0.000000802 -0.000001871 0.000002269 0.000000169 -0.000000932 0.000000677 -0.000000986 -0.000000586 0.000000038 -0.000000142 0.000002695 -0.000002872 -0.000000897 -0.000000636 0.000001362 -0.000002229 0.000001148 -0.000001678 -0.000001325 0.000001646 -0.000003139 0.000007465 0.000002604 0.000004743 -0.000002379 -0.000000612 0.000000309 0.000003765 -0.000002630 -0.000001457 -0.000001659 0.000000867 -0.000001752 -0.000001457 0.000002113 -0.000002594 -0.000003253 0.000001011 -0.000002022 0.000001942 0.000002327 -0.000000514 0.000005143 -0.000000694 -0.000002311 0.000000748 0.000000825 -0.000002251 -0.000003133 -0.000000743 0.000000254 -0.000003249 -0.000001965 0.000001199 -0.000004095 -0.000000677 0.000000144 0.000002881 0.000000166 0.000002283 0.000004332 0.000000644 0.000002274 0.000003978 0.000001183 0.000001239 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_18416102/Gau-1995836.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 1.5273 1.5494 1.1043 1.5233 1.4824 1.2088 1.5144 1.5335 1.0924 1.5356 1.4797 1.4999 1.5133 1.0984 1.4882 1.0965 1.3575 1.4929 1.488 1.4958 1.2167 1.1005 1.1019 1.1016 1.097 1.1038 1.0999 1.1002 1.1 1.1016 1.1033 1.0966 1.1033 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 31 106.1493 106.9369 110.2492 111.5714 113.4159 108.3217 109.7364 124.1839 125.9212 108.6277 118.3562 117.9625 123.2368 116.9396 107.5755 123.1095 110.9606 118.6429 121.9268 107.2425 108.5301 110.6867 111.9536 110.5443 107.8851 125.4693 110.7824 122.0079 115.9939 112.7399 120.4378 114.6424 124.814 118.9483 125.7017 115.3416 115.6324 121.9669 122.0907 111.0416 110.6699 111.0183 107.8879 108.2122 107.8832 112.9901 111.1714 109.2105 108.0951 108.7687 106.3655 110.5348 110.125 111.1351 108.5542 108.1826 108.2267 109.3843 113.5574 110.6126 108.2148 106.182 108.6003 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 1.3764 177.0313 120.6054 -63.7398 -121.8401 53.8147 -5.959 115.1642 -126.6203 -122.1017 -0.9786 117.2369 115.2434 -123.6334 -5.4179 -176.8704 -56.9266 62.9938 64.2591 -175.7971 -55.8767 -60.1749 59.7689 179.6893 3.8441 -59.278 150.3346 -171.7171 125.1608 -25.2266 -7.5731 136.2163 -151.9118 -8.1223 -14.8111 -155.8937 135.8765 -5.2061 8.3303 -110.6085 129.0818 73.946 -44.9928 -165.3024 -137.3485 103.7127 -16.5969 16.3176 160.6026 -131.1943 13.0907 39.49 159.2835 -80.9441 179.5708 -60.6357 59.1367 -35.2856 84.5079 -155.7197 -68.1817 105.5475 49.9936 -136.2772 171.841 -14.4297 85.8683 -97.6951 11.6375 -171.9259 -133.6872 42.7494 -8.6414 172.4643 175.3041 -3.5901 58.3492 179.3398 -58.2651 -125.3932 -4.4026 117.9925 -22.4637 163.8155 156.5427 -17.178 -17.6254 104.1193 -138.8204 163.4453 -74.8101 42.2502 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00031 0.00061 0.00118 0.00237 0.00346 0.00495 0.00795 0.00976 0.01483 0.01531 0.01680 0.01839 0.02126 0.02442 0.03267 0.03472 0.03727 0.03887 0.04095 0.04243 0.04279 0.04336 0.04404 0.04612 0.05058 0.05166 0.05291 0.05462 0.05507 0.05575 0.05716 0.06673 0.07160 0.09084 0.11129 0.11617 0.11814 0.11886 0.12067 0.12964 0.13230 0.13595 0.13806 0.14018 0.14674 0.14900 0.15117 0.15249 0.15659 0.17505 0.18669 0.19269 0.19721 0.20493 0.21343 0.22530 0.24619 0.25331 0.26564 0.26857 0.27532 0.30259 0.31338 0.32348 0.32819 0.33462 0.33599 0.33784 0.33919 0.33946 0.34242 0.34388 0.34457 0.34577 0.34692 0.34765 0.34858 0.34927 0.35141 0.35266 0.35285 0.35623 0.36365 0.36574 0.56175 0.86488 0.89725 Angle between quadratic step and forces= 75.26 degrees. 1 2 3 0.00096300 0.00000175 0.00000000 0.00000169 0.00000000 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 2.88627 2.92802 2.08680 2.87859 2.80141 2.28436 2.86189 2.89790 2.06433 2.90188 2.79616 2.83447 2.85980 2.07566 2.81236 2.07201 2.56540 2.82119 2.81183 2.82669 2.29922 2.07955 2.08233 2.08168 2.07304 2.08593 2.07851 2.07909 2.07869 2.08170 2.08487 2.07219 2.08493 1.85266 1.86640 1.92421 1.94729 1.97948 1.89057 1.91526 2.16742 2.19774 1.89591 2.06571 2.05883 2.15089 2.04098 1.87755 2.14867 1.93663 2.07071 2.12802 1.87173 1.89421 1.93185 1.95396 1.92936 1.88295 2.18985 1.93352 2.12944 2.02447 1.96768 2.10204 2.00089 2.17842 2.07604 2.19391 2.01309 2.01817 2.12872 2.13088 1.93804 1.93155 1.93763 1.88300 1.88866 1.88292 1.97205 1.94031 1.90608 1.88661 1.89837 1.85643 1.92920 1.92204 1.93967 1.89463 1.88814 1.88891 1.90912 1.98195 1.93055 1.88870 1.85323 1.89543 0.02402 3.08978 2.10496 -1.11247 -2.12651 0.93924 -0.10400 2.00999 -2.20994 -2.13108 -0.01708 2.04617 2.01138 -2.15781 -0.09456 -3.08697 -0.99356 1.09945 1.12153 -3.06824 -0.97523 -1.05025 1.04316 3.13617 0.06709 -1.03460 2.62383 -2.99703 2.18447 -0.44029 -0.13218 2.37742 -2.65136 -0.14176 -0.25850 -2.72086 2.37149 -0.09086 0.14539 -1.93048 2.25290 1.29060 -0.78527 -2.88507 -2.39718 1.81013 -0.28967 0.28480 2.80304 -2.28977 0.22848 0.68923 2.78002 -1.41274 3.13410 -1.05829 1.03213 -0.61585 1.47494 -2.71782 -1.19000 1.84215 0.87255 -2.37849 2.99919 -0.25185 1.49868 -1.70510 0.20311 -3.00067 -2.33328 0.74612 -0.15082 3.01007 3.05963 -0.06266 1.01839 3.13007 -1.01692 -2.18852 -0.07684 2.05936 -0.39207 2.85912 2.73219 -0.29981 -0.30762 1.81722 -2.42287 2.85266 -1.30568 0.73741 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 0.00000 -0.00001 -0.00002 0.00000 0.00002 0.00002 -0.00000 0.00001 -0.00002 0.00000 -0.00000 0.00000 0.00003 0.00000 0.00000 0.00000 -0.00002 -0.00003 0.00000 -0.00000 0.00000 -0.00000 -0.00003 -0.00001 0.00003 -0.00000 -0.00000 0.00000 -0.00000 -0.00001 0.00000 -0.00001 -0.00004 0.00005 -0.00002 0.00001 0.00001 0.00002 -0.00001 -0.00001 -0.00001 0.00010 -0.00002 -0.00004 -0.00001 -0.00001 0.00001 -0.00001 -0.00002 0.00004 0.00002 0.00000 -0.00000 -0.00004 0.00001 0.00002 0.00010 -0.00004 0.00004 -0.00001 -0.00005 -0.00006 -0.00010 0.00015 0.00002 0.00013 -0.00016 0.00003 0.00002 -0.00006 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00003 -0.00006 0.00010 0.00010 -0.00002 -0.00016 -0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00000 -0.00001 0.00007 -0.00005 0.00002 -0.00001 -0.00003 -0.00033 -0.00036 -0.00037 -0.00040 -0.00036 -0.00039 0.00024 0.00020 0.00022 0.00030 0.00027 0.00029 0.00029 0.00026 0.00028 0.00003 0.00004 0.00003 0.00001 0.00002 0.00001 0.00002 0.00002 0.00002 0.00029 0.00030 0.00018 0.00032 0.00033 0.00021 -0.00013 -0.00017 -0.00002 -0.00005 -0.00009 -0.00006 0.00003 0.00005 -0.00007 -0.00006 -0.00006 -0.00007 -0.00006 -0.00006 -0.00005 -0.00004 -0.00004 0.00011 0.00004 0.00011 0.00004 0.00005 0.00005 0.00004 0.00001 0.00001 0.00001 0.00001 0.00002 0.00001 -0.00002 -0.00007 -0.00002 -0.00007 -0.00002 -0.00007 0.00002 -0.00006 -0.00005 -0.00013 -0.00000 -0.00008 -0.00005 -0.00014 0.00004 -0.00005 -0.00037 -0.00030 -0.00032 -0.00046 -0.00038 -0.00041 0.00008 0.00012 0.00016 0.00021 0.00389 0.00400 0.00383 0.00379 0.00390 0.00373 0.00000 0.00002 0.00000 -0.00001 -0.00002 0.00000 0.00002 0.00002 -0.00000 0.00001 -0.00002 0.00000 -0.00000 0.00000 0.00003 0.00000 0.00000 0.00000 -0.00002 -0.00003 0.00000 -0.00000 0.00000 -0.00000 -0.00003 -0.00001 0.00003 -0.00000 -0.00000 0.00000 -0.00000 -0.00001 0.00000 -0.00001 -0.00004 0.00005 -0.00002 0.00001 0.00001 0.00002 -0.00001 -0.00001 -0.00001 0.00010 -0.00002 -0.00004 -0.00001 -0.00001 0.00001 -0.00001 -0.00002 0.00004 0.00002 0.00000 -0.00000 -0.00004 0.00001 0.00002 0.00010 -0.00004 0.00004 -0.00001 -0.00005 -0.00006 -0.00010 0.00015 0.00002 0.00013 -0.00016 0.00003 0.00002 -0.00006 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00003 -0.00006 0.00010 0.00010 -0.00002 -0.00016 -0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00000 -0.00001 0.00007 -0.00005 0.00002 -0.00001 -0.00003 -0.00033 -0.00036 -0.00037 -0.00040 -0.00036 -0.00039 0.00024 0.00020 0.00022 0.00030 0.00027 0.00029 0.00029 0.00026 0.00028 0.00003 0.00004 0.00003 0.00001 0.00002 0.00001 0.00002 0.00002 0.00002 0.00029 0.00030 0.00018 0.00032 0.00033 0.00021 -0.00013 -0.00017 -0.00002 -0.00005 -0.00009 -0.00006 0.00003 0.00005 -0.00007 -0.00006 -0.00006 -0.00007 -0.00006 -0.00006 -0.00005 -0.00004 -0.00004 0.00011 0.00004 0.00011 0.00004 0.00005 0.00005 0.00004 0.00001 0.00001 0.00001 0.00001 0.00002 0.00001 -0.00002 -0.00007 -0.00002 -0.00007 -0.00002 -0.00007 0.00002 -0.00006 -0.00005 -0.00013 -0.00000 -0.00008 -0.00005 -0.00014 0.00004 -0.00005 -0.00037 -0.00030 -0.00032 -0.00046 -0.00038 -0.00041 0.00008 0.00012 0.00016 0.00021 0.00389 0.00400 0.00383 0.00379 0.00390 0.00373 2.88627 2.92803 2.08680 2.87857 2.80139 2.28437 2.86191 2.89792 2.06433 2.90188 2.79614 2.83447 2.85979 2.07566 2.81238 2.07201 2.56540 2.82119 2.81180 2.82666 2.29922 2.07955 2.08233 2.08168 2.07301 2.08592 2.07854 2.07909 2.07869 2.08170 2.08486 2.07218 2.08494 1.85264 1.86636 1.92426 1.94727 1.97949 1.89058 1.91528 2.16741 2.19773 1.89590 2.06580 2.05881 2.15085 2.04097 1.87754 2.14867 1.93661 2.07069 2.12806 1.87175 1.89421 1.93184 1.95392 1.92937 1.88297 2.18995 1.93348 2.12947 2.02447 1.96763 2.10198 2.00079 2.17857 2.07606 2.19404 2.01293 2.01820 2.12875 2.13082 1.93805 1.93155 1.93763 1.88300 1.88866 1.88292 1.97208 1.94025 1.90618 1.88672 1.89835 1.85627 1.92920 1.92205 1.93966 1.89463 1.88815 1.88891 1.90911 1.98202 1.93051 1.88873 1.85321 1.89540 0.02370 3.08942 2.10459 -1.11287 -2.12687 0.93886 -0.10377 2.01020 -2.20972 -2.13077 -0.01681 2.04646 2.01167 -2.15755 -0.09428 -3.08694 -0.99352 1.09948 1.12154 -3.06822 -0.97522 -1.05023 1.04319 3.13619 0.06738 -1.03430 2.62401 -2.99671 2.18480 -0.44008 -0.13231 2.37726 -2.65138 -0.14181 -0.25859 -2.72092 2.37152 -0.09081 0.14532 -1.93055 2.25284 1.29053 -0.78533 -2.88513 -2.39723 1.81009 -0.28971 0.28491 2.80309 -2.28966 0.22852 0.68928 2.78007 -1.41270 3.13411 -1.05828 1.03214 -0.61584 1.47496 -2.71781 -1.19001 1.84208 0.87253 -2.37855 2.99917 -0.25192 1.49870 -1.70516 0.20306 -3.00080 -2.33329 0.74604 -0.15087 3.00993 3.05968 -0.06271 1.01802 3.12977 -1.01724 -2.18898 -0.07722 2.05895 -0.39199 2.85924 2.73235 -0.29961 -0.30373 1.82122 -2.41905 2.85645 -1.30178 0.74114 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000003 0.000001 0.006908 0.000963 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -1.579337e-08 Optimization completed on the basis of negligible forces. -- 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 1.5273 1.5494 1.1043 1.5233 1.4824 1.2088 1.5144 1.5335 1.0924 1.5356 1.4797 1.4999 1.5133 1.0984 1.4882 1.0965 1.3575 1.4929 1.488 1.4958 1.2167 1.1005 1.1019 1.1016 1.097 1.1038 1.0999 1.1002 1.1 1.1016 1.1033 1.0966 1.1033 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 31 106.1493 106.9369 110.2492 111.5714 113.4159 108.3217 109.7364 124.1839 125.9212 108.6277 118.3562 117.9625 123.2368 116.9396 107.5755 123.1095 110.9606 118.6429 121.9268 107.2425 108.5301 110.6867 111.9536 110.5443 107.8851 125.4693 110.7824 122.0079 115.9939 112.7399 120.4378 114.6424 124.814 118.9483 125.7017 115.3416 115.6324 121.9669 122.0907 111.0416 110.6699 111.0183 107.8879 108.2122 107.8832 112.9901 111.1714 109.2105 108.0951 108.7687 106.3655 110.5348 110.125 111.1351 108.5542 108.1826 108.2267 109.3843 113.5574 110.6126 108.2148 106.182 108.6003 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 1.3764 177.0313 120.6054 -63.7398 -121.8401 53.8147 -5.959 115.1642 -126.6203 -122.1017 -0.9786 117.2369 115.2434 -123.6334 -5.4179 -176.8704 -56.9266 62.9938 64.2591 -175.7971 -55.8767 -60.1749 59.7689 179.6893 3.8441 -59.278 150.3346 -171.7171 125.1608 -25.2266 -7.5731 136.2163 -151.9118 -8.1223 -14.8111 -155.8937 135.8765 -5.2061 8.3303 -110.6085 129.0818 73.946 -44.9928 -165.3024 -137.3485 103.7127 -16.5969 16.3176 160.6026 -131.1943 13.0907 39.49 159.2835 -80.9441 179.5708 -60.6357 59.1367 -35.2856 84.5079 -155.7197 -68.1817 105.5475 49.9936 -136.2772 171.841 -14.4297 85.8683 -97.6951 11.6375 -171.9259 -133.6872 42.7494 -8.6414 172.4643 175.3041 -3.5901 58.3492 179.3398 -58.2651 -125.3932 -4.4026 117.9925 -22.4637 163.8155 156.5427 -17.178 -17.6254 104.1193 -138.8204 163.4453 -74.8101 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 305 A 290 A 290 487 305 55 55 1043.9421570627 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) -0.0342976323 PCM SMD-Coulomb. Total charges None Matrix inversion TetraHydroFuran 7.425700 1.974025 0.000000 1.527347 0.000000 2.461632 1.482442 0.000000 2.483827 2.434218 1.514447 0.000000 1.549440 2.459678 2.460920 1.535607 0.000000 3.056100 2.590116 1.533502 1.479666 2.484581 0.000000 3.248587 3.119429 2.686085 2.595887 2.848761 1.488235 0.000000 3.084236 3.575535 3.481140 2.971625 2.540163 2.470793 1.357550 0.000000 2.486232 3.468350 3.468132 2.527032 1.513340 2.838447 2.452012 1.487954 0.000000 2.422554 1.208833 2.400328 3.599439 3.625463 3.581516 3.994613 4.526138 4.562836 0.000000 4.116948 3.477555 2.178775 2.194026 3.462877 1.096461 2.163007 3.284299 3.764520 4.342435 0.000000 3.422076 2.215767 1.092394 2.302260 3.460972 2.250077 3.532093 4.487822 4.525274 2.736997 2.419704 0.000000 3.325453 4.538362 4.628975 3.560951 2.391694 4.013721 3.552144 2.370219 1.216697 5.595117 4.873593 5.674455 0.000000 1.104287 2.129538 3.175658 3.258431 2.208703 3.461777 3.160610 2.771493 2.470389 2.751929 4.550133 4.175794 3.201684 0.000000 2.193089 3.253779 3.266693 2.179079 1.098392 3.423573 3.892493 3.448240 2.125475 4.352686 4.289683 4.130728 2.508462 2.927156 0.000000 3.762082 3.739150 2.650473 1.499936 2.610761 2.605114 3.834507 4.168449 3.540260 4.826992 2.780157 2.956367 4.306182 4.638229 2.676862 0.000000 4.211795 4.822687 4.913083 4.460616 3.849365 3.888302 2.539774 1.495820 2.521261 5.618974 4.584953 5.907985 2.815254 3.579608 4.630412 5.602630 0.000000 1.523282 2.502729 3.552800 3.558841 2.568477 4.436139 4.767223 4.503065 3.630674 2.971241 5.439147 4.292827 4.137565 2.144156 2.572122 4.499773 5.511279 0.000000 4.447991 3.996890 3.585840 3.894609 4.302615 2.509261 1.492908 2.527026 3.868341 4.557693 2.696762 4.166631 4.883474 4.203293 5.367224 5.051705 3.083748 5.958521 0.000000 4.535321 4.173152 2.839723 2.155478 3.544333 2.774080 4.152190 4.766182 4.408858 5.140013 2.528880 2.773431 5.260189 5.395938 3.746347 1.100451 6.203112 5.333124 5.128451 0.000000 4.310491 4.551923 3.534995 2.151945 2.899498 3.086837 4.040319 4.141737 3.430939 5.706591 3.211326 3.962619 3.964874 5.061387 2.817012 1.101922 5.441920 5.078813 5.296968 1.780490 0.000000 3.872436 3.946584 3.109147 2.156045 2.893897 3.486821 4.711256 4.933818 4.072923 4.949666 3.766310 3.313840 4.710889 4.875451 2.610091 1.101580 6.360408 4.229159 5.977730 1.783875 1.781349 0.000000 5.028359 5.387346 5.352231 5.050225 4.699192 4.191725 2.737234 2.173175 3.462834 6.096231 4.691175 6.249171 3.847902 4.400143 5.557120 6.169350 1.097005 6.409154 2.732569 6.616613 6.017394 7.029149 0.000000 4.128336 4.843275 5.253231 4.966636 4.126405 4.490020 3.169667 2.156049 2.924078 5.482634 5.310069 6.277231 3.113266 3.268355 4.879278 6.228847 1.103826 5.282549 3.641871 6.894936 6.171209 6.872235 1.781586 0.000000 4.759482 5.570027 5.587553 4.866235 4.146983 4.510108 3.322647 2.128372 2.653758 6.462882 5.163340 6.600763 2.489120 4.209281 4.721277 5.811021 1.099900 5.934735 4.005405 6.487790 5.452034 6.537854 1.785956 1.764197 0.000000 2.169469 3.464999 4.428008 4.140999 2.861141 5.080874 5.239498 4.694023 3.626499 3.995678 6.115318 5.250832 3.800758 2.485397 2.595527 4.984496 5.515609 1.100208 6.504605 5.936053 5.365249 4.686553 6.510453 5.215175 5.768394 0.000000 2.164124 2.722412 4.029122 4.375228 3.515019 5.051727 5.305502 5.137637 4.480648 2.718285 6.042281 4.655340 5.025271 2.476475 3.655949 5.402321 6.042313 1.099997 6.316194 6.135498 6.068713 5.138836 6.874849 5.665286 6.579547 1.786237 0.000000 2.178066 2.787477 3.527632 3.476633 2.805482 4.583187 5.221943 5.101073 4.132108 3.282349 5.468669 4.071901 4.658732 3.074242 2.559721 4.099728 6.263045 1.101588 6.456890 4.888659 4.766945 3.597192 7.142887 6.172011 6.640121 1.783350 1.783677 0.000000 4.431157 3.663921 3.395377 4.122719 4.604603 2.753890 2.130563 3.256937 4.461618 3.959246 2.941507 3.812142 5.560096 4.215293 5.695975 5.347773 3.898045 5.865631 1.103264 5.345305 5.793486 6.180266 3.618785 4.232289 4.903332 6.548260 6.057101 6.348252 0.000000 4.968314 4.717882 4.532968 4.754584 4.895953 3.474260 2.177100 2.709641 4.183054 5.208895 3.744678 5.191744 5.027864 4.494663 5.943373 5.953554 2.686658 6.456763 1.096556 6.121304 6.095630 6.868865 2.045419 3.142245 3.642598 6.886171 6.764658 7.088440 1.782117 0.000000 5.264007 4.725664 4.003156 4.217411 4.900391 2.772352 2.146108 3.231930 4.496669 5.326542 2.512857 4.397196 5.483211 5.159197 5.907804 5.118181 3.796037 6.772479 1.103299 5.000319 5.290910 6.131572 3.312573 4.525610 4.558868 7.340931 7.198526 7.151365 1.764347 1.786474 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.7668192 0.5834839 0.5257330 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 -654.274460029579 -654.274460030 1 6.475819130292e+02 -3.607500053960e+03 1.261743534153e+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. 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= 3. 93 vectors produced by pass 0 Test12= 1.35D-14 1.04D-09 XBig12= 1.48D+02 7.34D+00. AX will form 93 AO Fock derivatives at one time. 93 vectors produced by pass 1 Test12= 1.35D-14 1.04D-09 XBig12= 2.71D+01 8.22D-01. 93 vectors produced by pass 2 Test12= 1.35D-14 1.04D-09 XBig12= 2.30D-01 3.86D-02. 93 vectors produced by pass 3 Test12= 1.35D-14 1.04D-09 XBig12= 6.37D-04 2.25D-03. 93 vectors produced by pass 4 Test12= 1.35D-14 1.04D-09 XBig12= 1.29D-06 9.28D-05. 70 vectors produced by pass 5 Test12= 1.35D-14 1.04D-09 XBig12= 1.64D-09 3.03D-06. 20 vectors produced by pass 6 Test12= 1.35D-14 1.04D-09 XBig12= 2.02D-12 1.25D-07. 3 vectors produced by pass 7 Test12= 1.35D-14 1.04D-09 XBig12= 1.96D-15 3.06D-09. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 558 with 96 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 175.80 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 174.696 7.125 197.796 -2.052 -0.638 154.911 183.295 18.538 235.850 6.177 8.085 174.149 (Enter /cm/shared/apps/spack/cpu/opt/spack/linux-centos8-zen/gcc-8.3.1/gaussian-16.C.01-po5bqktfeugvmjyga3v7eigbecnokxng/g16/l716.exe) PT3138.700S Sun Jan 8 16:43:17 2023 -19.19644 -19.19213 -10.31546 -10.31040 -10.25914 -10.25892 -10.25619 -10.24791 -10.24452 -10.24120 -10.23829 -10.22944 -10.22841 -10.22710 -10.22324 -1.05788 -1.05154 -0.93457 -0.83572 -0.81899 -0.76019 -0.74101 -0.72524 -0.69512 -0.65991 -0.62513 -0.59473 -0.58514 -0.55042 -0.51008 -0.50114 -0.47499 -0.46650 -0.45812 -0.44663 -0.44254 -0.43710 -0.42818 -0.41870 -0.41393 -0.40930 -0.40459 -0.39437 -0.39050 -0.38679 -0.38189 -0.37271 -0.36801 -0.35156 -0.33529 -0.31925 -0.30532 -0.26387 -0.25135 -0.24304 -0.04214 -0.01314 0.05613 0.07532 0.08307 0.09452 0.10972 0.11332 0.12279 0.13188 0.13609 0.13959 0.14485 0.14859 0.16188 0.16611 0.17152 0.18120 0.19051 0.19607 0.20434 0.21748 0.22508 0.23521 0.24113 0.25697 0.27607 0.28410 0.29416 0.30358 0.31650 0.32776 0.34283 0.37952 0.39017 0.40890 0.43443 0.43607 0.44457 0.44852 0.46399 0.48182 0.49074 0.49384 0.50903 0.51813 0.53226 0.54034 0.56049 0.56708 0.58513 0.58948 0.59844 0.61398 0.62314 0.63807 0.64050 0.64812 0.65732 0.66343 0.67085 0.67395 0.67742 0.68169 0.68552 0.69020 0.69248 0.69705 0.70187 0.70434 0.70783 0.71199 0.71323 0.71766 0.72092 0.72404 0.72870 0.73864 0.74564 0.75484 0.76021 0.76497 0.77837 0.79435 0.80244 0.80981 0.83469 0.85634 0.86662 0.87099 0.88259 0.90313 0.91137 0.94400 0.97123 0.98680 1.00640 1.03460 1.09175 1.10990 1.12034 1.12414 1.15775 1.18017 1.18858 1.19546 1.22680 1.25112 1.26223 1.28275 1.31308 1.34082 1.40391 1.41720 1.42742 1.46452 1.47777 1.49624 1.50185 1.51322 1.53556 1.53859 1.55299 1.55606 1.55964 1.56816 1.57809 1.60369 1.60688 1.64531 1.65921 1.66755 1.68537 1.69739 1.72162 1.72780 1.75974 1.77421 1.78163 1.78791 1.79065 1.79260 1.80041 1.81340 1.81785 1.82204 1.83470 1.83680 1.84460 1.85484 1.86295 1.87530 1.88225 1.89127 1.89261 1.90334 1.91784 1.93028 1.95429 1.96772 1.99098 2.01534 2.02713 2.03375 2.04397 2.05219 2.06114 2.08881 2.10331 2.11376 2.14645 2.15172 2.17237 2.18492 2.19783 2.21850 2.23648 2.23918 2.25528 2.27703 2.30155 2.33181 2.34865 2.36533 2.39595 2.40608 2.42180 2.43626 2.44228 2.45266 2.46679 2.47327 2.50169 2.53434 2.53546 2.54937 2.55744 2.58745 2.60662 2.62818 2.64909 2.66806 2.68606 2.70507 2.73596 2.74117 2.75284 2.75884 2.77238 2.78804 2.80874 2.82364 2.84875 2.87348 2.90225 2.93248 2.94606 2.95065 2.96669 2.97598 2.98651 2.99711 3.00329 3.02728 3.04191 3.06896 3.09964 3.13967 3.19184 3.21840 3.26611 3.43427 3.44293 3.66273 3.66694 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 -0.145734 0.202300 -0.098568 -0.248171 -0.065443 -0.067376 -0.050178 -0.252231 0.180938 -0.238415 0.074592 0.062298 -0.248431 0.081354 0.031022 0.080681 0.016370 -0.015597 0.018269 0.045359 0.055136 0.052474 0.052211 0.061484 0.055808 0.061157 0.056015 0.051490 0.068596 0.055176 0.067414 -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 -0.064380 0.202300 -0.036271 -0.248171 -0.034421 0.007216 -0.050178 -0.252231 0.180938 -0.238415 -0.248431 0.233650 0.185874 0.153065 0.209455 0.00000 2.52360912e-01 -1.05088365e+00 9.17067089e-01 1.74695732e+02 7.12483498e+00 1.97795787e+02 -2.05159100e+00 -6.38282806e-01 1.54911314e+02 -10.7995 -5.4344 0.0002 0.0005 0.0010 8.0554 31.2649 64.0493 68.2037 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 30.9886 64.0284 68.1796 100.3590 120.1748 132.8717 154.2109 223.5954 238.0885 252.4563 269.6857 292.7034 317.3542 334.8720 341.2118 401.3626 420.3870 443.9380 492.3774 532.6307 559.6033 591.7593 613.1025 645.6012 713.3693 744.0942 797.5070 815.2775 825.6952 874.0841 904.2819 939.7352 945.7254 962.0591 978.0194 1016.1301 1031.2540 1048.2147 1056.4232 1070.8058 1088.6692 1108.6682 1116.3561 1126.7439 1159.6399 1191.5560 1208.3950 1231.0765 1252.7799 1262.9370 1297.9602 1323.5750 1328.0142 1341.7991 1353.3267 1376.1104 1382.5718 1390.1506 1410.7936 1428.4466 1433.2064 1440.1877 1441.3262 1450.1144 1451.4364 1452.7339 1457.1707 1527.3562 1721.7239 1809.3437 1860.4789 3049.8103 3051.1717 3055.7003 3057.0752 3066.2023 3123.2897 3128.6615 3140.2267 3143.4862 3155.2427 3156.9947 3157.2689 3167.4822 3187.5632 3193.6718 3214.3375 4.4032 1.0432 4.7133 2.9397 3.3015 1.2321 2.7167 1.1282 2.2505 2.2448 1.2486 3.0095 3.9589 3.6650 2.5117 4.1813 5.3429 4.4884 4.1070 3.8074 4.8495 3.8968 4.2455 4.3363 3.0150 4.1750 2.9700 3.2831 3.1686 2.5425 1.8032 1.4399 1.7179 1.8945 1.3804 1.5167 1.5694 1.6315 1.7292 2.0819 1.6900 2.0828 2.4074 2.0708 3.2867 2.0820 1.6548 1.5575 1.3278 2.0283 2.7408 2.3651 2.3569 1.8523 1.6663 1.2741 1.2835 1.4158 2.1617 1.1453 1.0656 1.0591 1.0437 1.0780 1.0807 1.0513 1.0588 5.3440 8.5539 12.1995 12.4296 1.0414 1.0375 1.0435 1.0366 1.0845 1.1010 1.0882 1.0965 1.1044 1.1048 1.0960 1.0970 1.1051 1.1043 1.1010 1.0935 0.0025 0.0025 0.0129 0.0174 0.0281 0.0128 0.0381 0.0332 0.0752 0.0843 0.0535 0.1519 0.2349 0.2421 0.1723 0.3969 0.5563 0.5212 0.5866 0.6364 0.8948 0.8040 0.9403 1.0649 0.9040 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