Gaussian 16 GINC-CIBELES06 ALCAMI Optimization naproanilide CONF60 octanol EM64L-G16RevC.01 9-Sep-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 39 39 77 77 586 (5D, 7F) 6-311+G(d,p) 111 111 C1[X(C19H17NO2)] C1[X(C19H17NO2)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) opt freq 274.2087999999998 0 1 AuxInfo=1/0/N:4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;3;1;2;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39/rA:39nO0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.5055,-2.5436,.3755;-1.2681,-.8382,1.5235;-2.278,-.4778,-.4913;-.7011,-2.2913,-.3034;2.6146,.3761,-.4306;3.7733,.0263,.3064;1.5179,-1.652,.2898;1.491,-.4862,-.4311;3.7699,-1.195,1.023;2.6784,-2.0105,1.0191;-1.4339,-1.1134,.3514;-1.5486,-3.5469,-.1942;2.6079,1.5968,-1.145;4.8831,.9001,.3109;3.6963,2.4269,-1.1212;4.8467,2.0785,-.3852;-3.1542,.5863,-.2449;-3.1683,1.3337,.9328;-4.045,.9133,-1.27;-4.0649,2.3862,1.0637;-4.9314,1.9659,-1.1245;-4.9484,2.7121,.0466;.628,-.1815,-1.0097;4.6509,-1.479,1.586;2.6824,-2.9401,1.5746;-2.4917,-3.4157,-.7238;-1.7713,-3.7852,.8461;-1.03,-4.3933,-.6443;1.7248,1.8707,-1.7102;5.7645,.6251,.8782;-2.3074,-.832,-1.4378;3.6749,3.3605,-1.6688;5.6989,2.7455,-.3729;-2.4901,1.1161,1.7415;-4.0424,.3378,-2.1888;-4.0618,2.9601,1.9815;-5.611,2.2023,-1.933;-5.6394,3.5366,.1622;-.5074,-2.0783,-1.3627; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/alcami/opt-b3lyp-pople.com-6479777/Gau-78079.inp" -scrdir="/temporal/alcami/opt-b3lyp-pople.com-6479777/" chk=opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octa 1/18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=4,6=6,7=111,11=2,25=1,30=1,70=32201,71=1,72=25,74=-5,124=31/1,2,3 4//1 5/5=2,38=5,53=25/2 6/7=2,8=2,9=2,10=2,28=1/1 7//1,2,3,16 1/18=20,19=15,26=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=4,6=6,7=111,11=2,25=1,30=1,70=32205,71=1,72=25,74=-5,124=31/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5,53=25/2 7//1,2,3,16 1/18=20,19=15,26=3/3(-5) 2/9=110/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 Optimization naproanilide CONF60 octanol 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 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 1 1 2 3 3 3 4 4 4 5 5 5 6 6 7 7 8 9 9 10 12 12 12 13 13 14 14 15 15 16 17 17 18 18 19 19 20 20 21 21 22 4 7 11 11 17 31 11 12 39 6 8 13 9 14 8 10 23 10 24 25 26 27 28 15 29 16 30 16 32 33 18 19 20 34 21 35 22 36 22 37 38 1.4073 1.3518 1.2153 1.3516 1.4003 1.011 1.534 1.5187 1.0978 1.4171 1.4164 1.4144 1.416 1.4125 1.371 1.4167 1.0827 1.3625 1.0834 1.083 1.0896 1.0903 1.0899 1.369 1.0836 1.3691 1.0837 1.4094 1.0826 1.0823 1.3949 1.3968 1.3888 1.0776 1.3837 1.0842 1.3861 1.0825 1.3887 1.0824 1.082 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 4 11 11 17 1 1 1 11 11 12 6 6 8 5 5 9 1 1 8 5 5 7 6 6 10 7 7 9 2 2 3 4 4 4 26 26 27 5 5 15 6 6 16 13 13 16 14 14 15 3 3 18 17 17 20 17 17 21 18 18 22 19 19 22 20 20 21 1 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 7 17 31 31 11 12 39 12 39 39 8 13 13 9 14 14 8 10 10 7 23 23 10 24 24 9 25 25 3 4 4 26 27 28 27 28 28 15 29 29 16 30 30 16 32 32 15 33 33 18 19 19 20 34 34 21 35 35 22 36 36 22 37 37 21 38 38 119.5603 129.6778 115.9155 114.3836 109.9556 107.1923 110.4247 109.7296 110.3189 109.1609 119.9018 118.6647 121.4313 118.3079 119.4268 122.2643 125.4164 114.4527 120.1297 120.1287 117.4658 122.4039 121.1075 119.1501 119.7418 120.4145 118.9677 120.6175 125.4501 121.3601 113.161 110.4003 111.3003 110.2921 108.2579 107.7355 108.7536 120.7099 119.0407 120.2487 120.6617 118.9289 120.409 120.5395 119.8901 119.5702 119.9964 120.2485 119.755 124.1986 116.6008 119.1912 119.4812 121.2669 119.2497 120.6219 119.7438 119.6343 121.3662 118.6782 119.9549 120.3503 119.3284 120.3213 118.9892 120.5174 120.4934 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 7 7 7 4 4 17 17 31 31 11 11 31 31 1 1 12 12 39 39 1 1 1 11 11 11 39 39 39 8 8 13 13 6 6 13 13 6 6 8 8 5 5 14 14 5 5 9 9 1 1 10 10 1 1 8 8 6 6 24 24 5 5 29 29 6 6 30 30 13 13 32 32 3 3 19 19 3 3 18 18 17 17 34 34 17 17 35 35 18 18 36 36 19 19 37 37 1 1 1 1 1 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 9 9 9 9 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 4 4 4 7 7 11 11 11 11 17 17 17 17 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 6 6 6 6 8 8 8 8 13 13 13 13 9 9 9 9 14 14 14 14 8 8 8 8 10 10 10 10 10 10 10 10 15 15 15 15 16 16 16 16 16 16 16 16 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 22 22 22 22 11 12 39 8 10 2 4 2 4 18 19 18 19 2 3 2 3 2 3 26 27 28 26 27 28 26 27 28 9 14 9 14 7 23 7 23 15 29 15 29 10 24 10 24 16 30 16 30 5 23 5 23 9 25 9 25 7 25 7 25 16 32 16 32 15 33 15 33 14 33 14 33 20 34 20 34 21 35 21 35 22 36 22 36 22 37 22 37 21 38 21 38 20 38 20 38 -69.2245 171.5476 52.7418 -0.6834 179.7301 -1.3879 176.6696 -179.5252 -1.4677 9.95 -171.1793 -171.8894 6.9812 -26.3573 155.4958 91.3069 -86.84 -148.3865 33.4666 -178.7662 60.9841 -59.8175 61.8605 -58.3891 -179.1908 -59.147 -179.3967 59.8017 0.2875 -179.3589 179.7606 0.1142 0.6042 -179.8359 -178.8539 0.706 -0.2598 -179.9667 179.2048 -0.5021 -0.6739 179.6155 178.9618 -0.7488 0.1661 179.9317 -179.4658 0.2999 179.3178 -0.2197 -1.1175 179.3451 -179.6517 0.1753 0.7379 -179.435 0.1756 -179.6485 179.8845 0.0604 0.128 -179.6867 179.8314 0.0167 -0.303 179.6742 179.9348 -0.088 0.157 -179.8204 179.9723 -0.005 178.8255 -0.6241 -0.0178 -179.4674 -178.8476 1.1263 0.0825 -179.9437 -0.0431 -179.7465 179.4177 -0.2857 -0.087 179.8681 179.9391 -0.1058 0.0394 -179.8384 179.739 -0.1388 0.0258 179.9036 -179.9288 -0.051 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 0.10000e-02 0.10000e-05 F 608 A 586 A 928 608 1647.5987831089 39 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 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 NBasis= 586 RedAO= T EigKep= 1.09D-06 NBF= 586 NBsUse= 583 1.00D-06 EigRej= 9.02D-07 NBFU= 583 Berny optimization. local minimum Step number 12 out of a maximum of 214 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00221 0.00497 0.00574 0.01737 0.01870 0.01884 0.01893 0.01935 0.02021 0.02063 0.02094 0.02103 0.02142 0.02155 0.02199 0.02208 0.02209 0.02219 0.02228 0.02238 0.02250 0.02254 0.02260 0.02263 0.02271 0.02277 0.02296 0.02302 0.02356 0.02412 0.03598 0.03692 0.05026 0.05769 0.05821 0.06842 0.08040 0.14849 0.15715 0.15970 0.15997 0.16000 0.16000 0.16000 0.16000 0.16000 0.16001 0.16003 0.16004 0.16017 0.16069 0.16138 0.16312 0.17672 0.20845 0.21817 0.21996 0.22000 0.22244 0.22295 0.22802 0.23387 0.23519 0.24288 0.24644 0.24990 0.25555 0.26902 0.28937 0.29414 0.30849 0.33607 0.34233 0.34822 0.34888 0.35017 0.35550 0.35556 0.35590 0.35599 0.35678 0.35686 0.35711 0.35719 0.35746 0.35808 0.36231 0.36606 0.37619 0.40527 0.41106 0.41672 0.42741 0.42970 0.43126 0.43183 0.44555 0.45557 0.45788 0.46243 0.47308 0.47654 0.48336 0.49040 0.49289 0.49710 0.51294 0.52971 0.54599 0.55963 0.98972 -2.81238308e-08 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 2.69405 2.59187 2.31465 2.57099 2.67131 1.91415 2.91739 2.87852 2.07095 2.70227 2.68779 2.68386 2.68781 2.68021 2.60140 2.68313 2.04508 2.58776 2.05055 2.04836 2.06421 2.06447 2.06365 2.60175 2.05114 2.60180 2.05127 2.67382 2.04993 2.04937 2.64727 2.65157 2.63616 2.03837 2.62698 2.05132 2.63312 2.04963 2.63779 2.04932 2.04855 2.08847 2.26114 2.01872 2.00190 1.92838 1.86061 1.91237 1.91625 1.92449 1.92080 2.08884 2.07061 2.12372 2.06643 2.08128 2.13547 2.18758 1.99095 2.10464 2.09432 2.06137 2.12745 2.11288 2.07676 2.09355 2.09925 2.06502 2.11891 2.18522 2.11947 1.97772 1.92479 1.92229 1.91381 1.90054 1.89804 1.90402 2.10788 2.07474 2.10057 2.10779 2.07279 2.10260 2.10352 2.09291 2.08675 2.09528 2.09829 2.08961 2.15623 2.04094 2.08590 2.08423 2.09907 2.09988 2.10112 2.08717 2.09489 2.11483 2.07402 2.09433 2.09988 2.08379 2.09952 2.08040 2.10209 2.10070 -1.21454 2.98732 0.90927 -0.02284 3.12305 -0.05251 3.04717 -3.13289 -0.03320 0.18808 -2.97014 -3.01425 0.11072 -0.51252 2.66921 1.53479 -1.56667 -2.62917 0.55256 -3.13246 1.05262 -1.04284 1.06153 -1.03658 -3.13203 -1.05991 3.12516 1.02971 -0.00166 -3.14024 3.13746 -0.00112 0.00264 3.13494 -3.13640 -0.00410 0.00131 -3.13897 3.14037 0.00009 -0.00023 -3.13846 3.13825 0.00002 0.00032 3.14034 -3.13813 0.00188 -3.13876 0.01248 -0.00172 -3.13366 3.13734 -0.00783 -0.00019 3.13784 0.00117 -3.13674 3.13937 0.00146 -0.00067 -3.14069 3.13959 -0.00043 0.00033 3.14077 -3.13965 0.00078 -0.00017 -3.14061 3.13986 -0.00058 3.12816 -0.01041 0.00360 -3.13498 -3.12625 0.01767 -0.00057 -3.13984 -0.00365 -3.14133 3.13493 -0.00275 -0.00250 3.14108 3.13676 -0.00285 0.00061 -3.14026 3.13824 -0.00263 0.00248 -3.13984 -3.14111 -0.00024 0.00001 -0.00000 -0.00001 -0.00000 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00000 0.00001 -0.00001 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00001 -0.00000 -0.00001 -0.00000 -0.00001 -0.00000 -0.00001 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00001 -0.00000 -0.00000 -0.00001 -0.00000 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0.00008 -0.00006 -0.00006 0.00003 0.00003 0.00004 -0.00005 0.00002 0.00292 0.00293 0.00325 -0.00405 -0.00381 -0.00251 -0.00134 0.00174 0.00291 0.00788 0.00708 0.00367 0.00288 0.00023 -0.00089 0.00014 -0.00098 -0.00001 -0.00113 -0.00024 -0.00020 -0.00035 -0.00029 -0.00026 -0.00040 -0.00039 -0.00035 -0.00050 -0.00012 -0.00014 0.00003 0.00002 0.00008 0.00017 -0.00008 0.00001 0.00002 -0.00005 0.00019 0.00011 0.00002 0.00009 0.00003 0.00010 -0.00005 -0.00000 -0.00006 -0.00001 0.00032 0.00023 0.00006 -0.00002 -0.00040 -0.00033 -0.00017 -0.00010 0.00013 0.00006 0.00006 -0.00002 -0.00004 -0.00003 0.00003 0.00004 0.00003 0.00005 -0.00002 -0.00000 0.00001 -0.00000 0.00000 -0.00001 -0.00059 -0.00064 0.00023 0.00017 0.00066 0.00055 -0.00011 -0.00021 -0.00019 -0.00008 -0.00014 -0.00002 -0.00005 -0.00006 0.00005 0.00004 0.00003 0.00008 -0.00008 -0.00003 0.00009 0.00004 0.00010 0.00005 0.00001 -0.00002 -0.00002 0.00000 0.00003 0.00000 0.00003 0.00001 -0.00002 0.00001 -0.00002 0.00001 -0.00002 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0.00029 0.00026 0.00028 0.00029 0.00027 0.00029 -0.00004 -0.00005 -0.00001 -0.00002 -0.00000 -0.00004 -0.00003 -0.00007 0.00002 0.00003 0.00005 0.00006 0.00004 0.00005 0.00006 0.00007 0.00000 0.00002 -0.00001 0.00000 0.00005 0.00009 0.00004 0.00008 -0.00004 -0.00006 -0.00004 -0.00005 -0.00001 0.00001 -0.00002 -0.00000 -0.00000 -0.00001 -0.00001 -0.00002 0.00002 0.00002 0.00000 0.00001 -0.00002 -0.00002 -0.00001 -0.00002 -0.00006 -0.00005 0.00006 0.00007 0.00007 0.00003 -0.00004 -0.00008 -0.00003 0.00001 -0.00003 -0.00000 -0.00001 0.00001 0.00002 0.00005 -0.00003 -0.00001 -0.00006 -0.00004 0.00004 0.00003 0.00002 0.00000 2.69406 2.59185 2.31464 2.57099 2.67134 1.91415 2.91742 2.87852 2.07093 2.70228 2.68777 2.68387 2.68779 2.68020 2.60142 2.68311 2.04507 2.58777 2.05055 2.04836 2.06419 2.06445 2.06364 2.60174 2.05113 2.60179 2.05127 2.67381 2.04993 2.04937 2.64726 2.65157 2.63617 2.03836 2.62697 2.05131 2.63310 2.04962 2.63778 2.04932 2.04855 2.08853 2.26119 2.01867 2.00189 1.92835 1.86065 1.91238 1.91619 1.92451 1.92080 2.08885 2.07060 2.12373 2.06642 2.08128 2.13549 2.18759 1.99096 2.10463 2.09433 2.06138 2.12743 2.11289 2.07675 2.09354 2.09925 2.06499 2.11893 2.18528 2.11937 1.97777 1.92475 1.92228 1.91380 1.90059 1.89806 1.90401 2.10789 2.07473 2.10057 2.10780 2.07279 2.10260 2.10352 2.09292 2.08674 2.09528 2.09830 2.08960 2.15628 2.04087 2.08592 2.08422 2.09907 2.09989 2.10111 2.08715 2.09493 2.11483 2.07402 2.09433 2.09988 2.08381 2.09950 2.08040 2.10209 2.10069 -1.21449 2.98743 0.90935 -0.02290 3.12300 -0.05251 3.04711 -3.13278 -0.03316 0.18916 -2.96917 -3.01327 0.11158 -0.51310 2.66868 1.53422 -1.56719 -2.62976 0.55202 -3.13221 1.05284 -1.04259 1.06181 -1.03632 -3.13175 -1.05962 3.12543 1.03000 -0.00170 -3.14029 3.13745 -0.00115 0.00264 3.13490 -3.13643 -0.00417 0.00133 -3.13894 3.14042 0.00015 -0.00019 -3.13841 3.13831 0.00008 0.00033 3.14035 -3.13815 0.00188 -3.13871 0.01257 -0.00168 -3.13359 3.13729 -0.00788 -0.00022 3.13779 0.00116 -3.13674 3.13936 0.00146 -0.00067 -3.14070 3.13958 -0.00045 0.00035 3.14079 -3.13965 0.00079 -0.00018 -3.14063 3.13985 -0.00060 3.12810 -0.01046 0.00366 -3.13491 -3.12618 0.01771 -0.00062 -3.13992 -0.00367 -3.14132 3.13489 -0.00275 -0.00251 3.14109 3.13678 -0.00280 0.00058 -3.14027 3.13818 -0.00267 0.00252 -3.13981 -3.14109 -0.00024 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000019 0.000004 0.001784 0.000424 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.237031e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 1 1 2 3 3 3 4 4 4 5 5 5 6 6 7 7 8 9 9 10 12 12 12 13 13 14 14 15 15 16 17 17 18 18 19 19 20 20 21 21 22 4 7 11 11 17 31 11 12 39 6 8 13 9 14 8 10 23 10 24 25 26 27 28 15 29 16 30 16 32 33 18 19 20 34 21 35 22 36 22 37 38 1.4256 1.3716 1.2249 1.3605 1.4136 1.0129 1.5438 1.5232 1.0959 1.43 1.4223 1.4202 1.4223 1.4183 1.3766 1.4199 1.0822 1.3694 1.0851 1.0839 1.0923 1.0925 1.092 1.3768 1.0854 1.3768 1.0855 1.4149 1.0848 1.0845 1.4009 1.4032 1.395 1.0787 1.3901 1.0855 1.3934 1.0846 1.3959 1.0845 1.084 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 4 11 11 17 1 1 1 11 11 12 6 6 8 5 5 9 1 1 8 5 5 7 6 6 10 7 7 9 2 2 3 4 4 4 26 26 27 5 5 15 6 6 16 13 13 16 14 14 15 3 3 18 17 17 20 17 17 21 18 18 22 19 19 22 20 20 21 1 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 7 17 31 31 11 12 39 12 39 39 8 13 13 9 14 14 8 10 10 7 23 23 10 24 24 9 25 25 3 4 4 26 27 28 27 28 28 15 29 29 16 30 30 16 32 32 15 33 33 18 19 19 20 34 34 21 35 35 22 36 36 22 37 37 21 38 38 119.6604 129.5535 115.6642 114.7002 110.4878 106.605 109.5708 109.7928 110.2652 110.0535 119.682 118.6375 121.6804 118.3975 119.2485 122.3537 125.3394 114.073 120.5872 119.996 118.1078 121.894 121.0589 118.9895 119.9513 120.2782 118.3168 121.4047 125.2042 121.4364 113.3152 110.2821 110.1392 109.6533 108.8931 108.7498 109.0926 120.7726 118.8737 120.3537 120.7674 118.7624 120.4701 120.523 119.9146 119.5623 120.0509 120.2231 119.726 123.5428 116.9371 119.5134 119.4177 120.268 120.3141 120.3853 119.5861 120.0285 121.171 118.8326 119.996 120.3142 119.3921 120.2936 119.1979 120.4409 120.3611 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 7 7 7 4 4 17 17 31 31 11 11 31 31 1 1 12 12 39 39 1 1 1 11 11 11 39 39 39 8 8 13 13 6 6 13 13 6 6 8 8 5 5 14 14 5 5 9 9 1 1 10 10 1 1 8 8 6 6 24 24 5 5 29 29 6 6 30 30 13 13 32 32 3 3 19 19 3 3 18 18 17 17 34 34 17 17 35 35 18 18 36 36 19 19 37 1 1 1 1 1 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 9 9 9 9 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 4 4 4 7 7 11 11 11 11 17 17 17 17 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 6 6 6 6 8 8 8 8 13 13 13 13 9 9 9 9 14 14 14 14 8 8 8 8 10 10 10 10 10 10 10 10 15 15 15 15 16 16 16 16 16 16 16 16 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 22 22 22 11 12 39 8 10 2 4 2 4 18 19 18 19 2 3 2 3 2 3 26 27 28 26 27 28 26 27 28 9 14 9 14 7 23 7 23 15 29 15 29 10 24 10 24 16 30 16 30 5 23 5 23 9 25 9 25 7 25 7 25 16 32 16 32 15 33 15 33 14 33 14 33 20 34 20 34 21 35 21 35 22 36 22 36 22 37 22 37 21 38 21 38 20 38 20 -69.5882 171.1607 52.0974 -1.3087 178.9374 -3.0088 174.59 -179.5013 -1.9025 10.7761 -170.1763 -172.7038 6.3438 -29.3653 152.9342 87.9372 -89.7633 -150.6401 31.6594 -179.4768 60.3104 -59.7502 60.8211 -59.3917 -179.4523 -60.7285 179.0587 58.9981 -0.0952 -179.9227 179.763 -0.0645 0.1513 179.619 -179.7025 -0.2348 0.0749 -179.8498 179.9301 0.0054 -0.013 -179.8208 179.8087 0.001 0.0185 179.928 -179.8018 0.1077 -179.8378 0.7152 -0.0988 -179.5458 179.7562 -0.4484 -0.0106 179.7848 0.0669 -179.7221 179.8728 0.0838 -0.0384 -179.9484 179.8852 -0.0248 0.0191 179.9529 -179.8889 0.0449 -0.0096 -179.9436 179.9008 -0.0333 179.2306 -0.5966 0.2062 -179.6209 -179.1207 1.0126 -0.0329 -179.8996 -0.209 -179.9848 179.6181 -0.1577 -0.143 179.9706 179.7231 -0.1633 0.0347 -179.9238 179.8079 -0.1506 0.1421 -179.8994 -179.9725 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0354924061 PCM SMD-Coulomb. 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6.895499 7.950567 4.875514 4.387672 7.053252 6.731783 7.802668 0.000000 C19H17NO2 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 0 0 0 0 0 0 0 0 274.2087999999998 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0.4391928 0.1538674 0.1247018 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= 604 604 604 604 604 MxSgAt= 39 MxSgA2= 39. 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 NBasis= 586 RedAO= T EigKep= 1.16D-06 NBF= 586 NBsUse= 583 1.00D-06 EigRej= 9.58D-07 NBFU= 583 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= 604 604 604 604 604 MxSgAt= 39 MxSgA2= 39. 1 1.03149402e+00 -7.92365389e-02 -2.14935312e+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 32 33 34 35 36 37 38 39 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.000654557 -0.011765510 0.003462834 0.001029915 0.003972426 0.014673187 0.000126467 -0.000965860 -0.004693892 -0.006502006 -0.001782100 -0.005561229 -0.004059862 0.001220312 -0.002493276 0.004057922 -0.001545021 0.002762544 0.007996003 0.003790384 0.000410190 -0.003285439 0.002924171 -0.003823548 0.004021149 -0.000603027 0.002198651 -0.000626792 -0.004093049 0.002411286 0.000460906 -0.003231880 -0.007680489 -0.002822041 -0.003604896 -0.000767942 -0.004190270 0.000498179 -0.002292732 0.003389564 -0.001989762 0.002669667 0.001536778 0.004863873 -0.002040439 0.003179077 0.004108651 -0.001119736 -0.002204156 0.002020212 0.000417429 0.003235928 -0.000014404 0.004852023 -0.001224962 -0.001605197 -0.004644979 -0.000049789 0.002676847 0.004321915 -0.003074319 0.000976998 -0.004106442 -0.003183901 0.003718466 0.000551865 -0.000291731 -0.000735051 0.000871979 0.001166501 -0.000015039 0.000625096 -0.001523165 -0.000919162 0.000023910 -0.001716343 0.001110791 -0.000943461 0.000874244 0.000789412 0.001981213 0.002122113 -0.000674915 -0.000444781 -0.001215029 0.000115085 -0.000575053 0.000895618 -0.000554770 0.000806318 0.000509383 -0.001027405 -0.001275156 0.000088703 0.001412848 -0.000822583 0.001244587 0.001016815 -0.000092271 0.001242561 -0.001828233 -0.000334005 0.000374473 -0.000931307 -0.000655004 -0.000048188 0.000782802 0.001377734 -0.000998394 0.000322080 -0.001102304 -0.001018050 0.001086530 0.000153610 0.001137097 0.000479706 0.000897872 0.014673187 0.003039174 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -939.791877318281 -939.792136788509 -0.000259470228 -939.792137437115 -0.000000648607 -939.792139800081 -0.000002362966 -939.792139916547 -0.000000116465 -939.792139937397 -0.000000020851 -939.792139939855 -0.000000002457 -939.792139940193 -0.000000000338 -939.792139940224 -0.000000000031 -939.792139940263 -0.000000000039 -939.792139940 10 9.356773323723e+02 -5.458578325950e+03 1.947553453433e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1414826702 LenY= 1414456430 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT41602.800S Mon Sep 9 12:52:20 2024 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 32 33 34 35 36 37 38 39 O O N C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H -0.021191 -0.382979 0.206624 -0.281033 -0.228082 0.720602 -0.085168 0.331251 0.220161 -0.572066 0.000679 -0.674240 -0.344178 -0.377347 -0.411359 -0.249501 -0.278843 0.738800 -0.427406 -0.453089 -0.306332 -0.091612 0.159559 0.155406 0.157078 0.174707 0.186450 0.176006 0.148915 0.152506 0.326683 0.155481 0.155184 0.170982 0.147217 0.160356 0.159487 0.156503 0.223787 -0.00000 -19.16313 -19.11071 -14.36496 -10.29155 -10.24703 -10.24138 -10.23044 -10.18974 -10.18414 -10.18106 -10.18002 -10.17990 -10.17831 -10.17676 -10.17588 -10.17578 -10.17523 -10.17435 -10.17433 -10.17410 -10.17272 -10.16823 -1.08381 -1.05509 -0.95752 -0.87950 -0.85893 -0.82969 -0.79307 -0.77782 -0.75613 -0.75388 -0.73649 -0.72081 -0.67022 -0.64953 -0.62713 -0.61935 -0.60608 -0.59768 -0.57618 -0.55466 -0.53266 -0.52619 -0.51689 -0.51215 -0.49226 -0.46721 -0.46116 -0.45977 -0.44771 -0.44603 -0.44201 -0.43902 -0.42475 -0.42376 -0.41707 -0.41081 -0.40427 -0.39684 -0.38915 -0.38023 -0.37170 -0.37096 -0.36775 -0.35572 -0.35244 -0.34401 -0.33241 -0.32200 -0.31416 -0.29086 -0.27594 -0.26380 -0.24058 -0.23592 -0.21854 -0.04709 -0.03277 -0.02055 -0.01800 -0.00071 0.00667 0.01357 0.01673 0.01906 0.02329 0.02853 0.03178 0.03783 0.03949 0.04484 0.04895 0.05406 0.05475 0.05687 0.06262 0.06414 0.06905 0.07289 0.07658 0.07854 0.08114 0.08568 0.08786 0.09213 0.09826 0.09945 0.10064 0.10665 0.11286 0.11524 0.12083 0.12149 0.12281 0.12971 0.13311 0.13516 0.13965 0.14120 0.14226 0.14747 0.15018 0.15347 0.15515 0.16397 0.16631 0.16694 0.16975 0.17152 0.17479 0.17962 0.18129 0.18391 0.18810 0.19196 0.19374 0.19582 0.19725 0.20030 0.20336 0.20506 0.20681 0.20909 0.21122 0.21381 0.21469 0.21622 0.21952 0.22432 0.22528 0.22811 0.23023 0.23254 0.23336 0.23531 0.23772 0.24111 0.24356 0.25029 0.25208 0.25670 0.25914 0.26277 0.26656 0.27012 0.27257 0.28081 0.28151 0.28371 0.28732 0.29292 0.29389 0.29613 0.30026 0.30050 0.30373 0.30904 0.31143 0.31679 0.32025 0.32224 0.32436 0.32621 0.33036 0.33728 0.34018 0.34482 0.35521 0.35679 0.36317 0.36658 0.36802 0.37314 0.38116 0.38597 0.39641 0.40010 0.40182 0.41860 0.42611 0.43238 0.44497 0.45963 0.46738 0.47872 0.48627 0.48698 0.49303 0.50504 0.51553 0.51879 0.52769 0.53608 0.53682 0.53916 0.54011 0.54596 0.54959 0.55190 0.55412 0.55541 0.56372 0.57079 0.57159 0.57689 0.58318 0.58558 0.59261 0.59735 0.59805 0.60599 0.60921 0.61779 0.62374 0.62684 0.63360 0.63982 0.64898 0.65578 0.65782 0.66458 0.66993 0.67599 0.67700 0.68588 0.69194 0.70146 0.70650 0.70791 0.71109 0.71294 0.71749 0.71994 0.72681 0.72980 0.73456 0.73903 0.74545 0.75111 0.75860 0.76163 0.77618 0.78261 0.78805 0.79292 0.79788 0.80283 0.81478 0.81872 0.82815 0.83095 0.83961 0.84589 0.85084 0.86026 0.86432 0.86787 0.87168 0.87914 0.89613 0.90161 0.90572 0.91551 0.91798 0.92530 0.92805 0.93573 0.94572 0.95664 0.96626 0.97530 0.99365 0.99710 1.00292 1.00675 1.01413 1.01786 1.02327 1.02911 1.03892 1.04994 1.06207 1.06507 1.07198 1.07722 1.08138 1.08840 1.10141 1.10890 1.11316 1.12812 1.12857 1.14070 1.14698 1.16156 1.16324 1.16813 1.18487 1.20150 1.21092 1.23055 1.23774 1.25411 1.28647 1.30109 1.30648 1.32603 1.33535 1.35099 1.36000 1.38089 1.38849 1.41268 1.43859 1.46868 1.48077 1.48815 1.49387 1.49822 1.50419 1.50895 1.51442 1.52156 1.52325 1.52974 1.54265 1.55272 1.55443 1.55727 1.56658 1.56899 1.57101 1.57265 1.58814 1.58944 1.59902 1.60743 1.60997 1.62212 1.62993 1.65083 1.65942 1.66252 1.67011 1.68164 1.68991 1.69984 1.70853 1.72759 1.73627 1.74684 1.74885 1.74978 1.75877 1.76554 1.77518 1.78212 1.80043 1.80382 1.81501 1.82409 1.83293 1.84226 1.85798 1.86496 1.87441 1.88526 1.88996 1.89428 1.90530 1.91410 1.92119 1.92711 1.93021 1.93377 1.94877 1.94984 1.95781 1.96379 1.97018 1.97782 1.98159 1.98875 2.01055 2.01777 2.01910 2.02983 2.03331 2.04349 2.04983 2.07071 2.08239 2.08633 2.09605 2.10625 2.11258 2.11940 2.15536 2.16268 2.16710 2.19833 2.20321 2.22901 2.25215 2.25437 2.26576 2.29497 2.30344 2.35129 2.36693 2.37469 2.38401 2.39830 2.40815 2.41069 2.41767 2.41952 2.42826 2.44957 2.46046 2.46455 2.48531 2.50456 2.51000 2.55330 2.56193 2.57394 2.58712 2.61266 2.62679 2.64075 2.64897 2.65965 2.66791 2.67511 2.69390 2.69954 2.70282 2.70392 2.71198 2.72141 2.72651 2.72984 2.74910 2.75372 2.75863 2.76372 2.76630 2.76916 2.77652 2.78175 2.78789 2.79536 2.79724 2.80603 2.81079 2.81539 2.82766 2.83131 2.83596 2.84848 2.86772 2.87028 2.88966 2.89573 2.90384 2.91753 2.92423 2.93506 2.93669 2.94162 2.96131 2.98689 2.99779 3.01937 3.02951 3.06179 3.07212 3.07490 3.08187 3.10431 3.11695 3.15809 3.16945 3.21250 3.22043 3.22817 3.25617 3.33303 3.34185 3.35179 3.35725 3.36347 3.38671 3.38815 3.41391 3.43906 3.44691 3.47481 3.48623 3.51567 3.53126 3.54031 3.54960 3.61616 3.62135 3.65300 3.66812 3.69452 3.74628 3.81801 3.82619 3.90144 3.94299 3.95396 3.99455 4.03913 4.04343 4.04982 4.06632 4.07902 4.13334 4.15440 4.17431 4.19563 4.21783 4.23896 4.29675 4.42448 4.82708 4.83606 4.84818 4.85242 5.07555 5.08984 5.13011 5.28600 5.43288 5.79794 5.85705 23.56138 23.62517 23.79726 23.81229 23.90279 23.91288 23.94920 23.95325 23.95622 23.97374 23.98319 24.01166 24.06542 24.09857 24.12075 24.12589 24.19162 24.19326 24.19545 35.63236 49.97825 50.04145 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 32 33 34 35 36 37 38 39 O O N C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H -0.039319 -0.384846 0.192850 -0.325697 -0.231416 0.678488 -0.058898 0.253230 0.198141 -0.506389 0.060050 -0.668594 -0.337969 -0.352542 -0.393597 -0.251507 -0.295724 0.743157 -0.434927 -0.439101 -0.304479 -0.094799 0.160002 0.158006 0.159274 0.176277 0.188970 0.176662 0.151205 0.154603 0.326338 0.157741 0.157387 0.173820 0.149426 0.162555 0.161688 0.158582 0.221352 -0.00000 9.51313525e-01 -2.27985432e-01 -2.18943359e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.4180 -0.5795 -5.5650 6.0952 -113.8098 -122.9228 -126.1650 -0.9603 -14.4405 -6.0516 7.1560 -1.9569 -5.1991 -0.9603 -14.4405 -6.0516 -3.1192 15.8746 -13.3146 3.2906 -38.0945 12.2903 34.7599 2.9750 -15.3187 -24.5703 -7987.0686 -2640.3129 -663.3190 -195.0902 -306.0804 95.0004 9.0525 -33.9161 -36.9772 -1685.9314 -1478.0375 -558.3524 -7.7069 9.6517 -55.6361 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -939.7921399 4.86E-9 7.843E-6 5.1058251,-0.1895785,-4.9162466,0.5120856,11.214197,2.7462646 C01 [X(C19H17N1O2)] -0.9231615 -0.0501314 -2.2126577 0.000012835 0.000013266 -0.000003947 0.000007255 -0.000019530 -0.000014660 -0.000004071 -0.000007434 0.000008591 0.000008388 -0.000011396 -0.000011288 -0.000011795 -0.000002202 -0.000001759 0.000005621 -0.000004649 0.000003983 0.000007357 -0.000015512 -0.000003090 0.000006910 0.000014575 -0.000006742 0.000001345 0.000008666 -0.000013650 0.000001255 -0.000001174 -0.000011588 -0.000014881 0.000010838 -0.000002892 -0.000011941 -0.000005352 -0.000010262 0.000006034 0.000010008 0.000002310 -0.000003154 0.000007436 -0.000006216 -0.000005783 0.000003177 0.000005576 -0.000003725 0.000002593 0.000003708 -0.000005390 0.000008305 0.000018551 0.000004380 -0.000005118 0.000005482 -0.000005427 -0.000005203 0.000000436 -0.000011337 -0.000003144 0.000001136 0.000002020 -0.000003003 0.000012323 0.000004735 -0.000008784 0.000019527 -0.000000116 0.000001778 0.000002134 0.000002688 -0.000000520 -0.000008403 0.000001640 -0.000002378 -0.000013244 0.000006942 0.000000031 -0.000009717 0.000007497 -0.000002304 -0.000015329 0.000003359 0.000001751 -0.000010103 -0.000002973 0.000006259 0.000005639 -0.000000412 0.000002182 -0.000003594 0.000008976 0.000005685 -0.000001926 -0.000002435 0.000008617 0.000007988 -0.000003619 0.000006655 0.000001815 -0.000001284 -0.000006889 0.000000342 -0.000001132 0.000005256 0.000009122 -0.000000093 -0.000010013 0.000011743 -0.000005246 0.000003136 0.000013693 -0.000003362 -0.000006841 0.000014978 -0.000001063 0.000001231 -0.000000669 274.2087999999998 AuxInfo=1/0/N:4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;3;1;2;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39/rA:39nO0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.5096,-2.543,.3898;-1.3524,-.866,1.5537;-2.2765,-.4416,-.505;-.7136,-2.2884,-.2969;2.6488,.3828,-.4404;3.8127,.0255,.3097;1.5372,-1.6387,.3037;1.5134,-.4737,-.4293;3.7932,-1.1879,1.0515;2.6894,-1.9984,1.0514;-1.4666,-1.1111,.3591;-1.5468,-3.5588,-.1873;2.6609,1.5959,-1.1789;4.9391,.8871,.2935;3.7699,2.4118,-1.1752;4.921,2.0565,-.4331;-3.1879,.6093,-.2538;-3.2537,1.3029,.9616;-4.048,.9691,-1.3024;-4.177,2.3379,1.1107;-4.9603,2.0053,-1.1395;-5.0322,2.697,.0708;.6442,-.1755,-1.0009;4.6701,-1.4669,1.6265;2.6668,-2.9221,1.6182;-2.5003,-3.4321,-.7049;-1.7422,-3.7912,.8621;-1.0079,-4.392,-.6433;1.7786,1.872,-1.7476;5.8179,.6088,.8666;-2.2643,-.7713,-1.4627;3.7636,3.3357,-1.7436;5.787,2.7092,-.4387;-2.5941,1.0405,1.7737;-3.9992,.4314,-2.2441;-4.2196,2.8687,2.0556;-5.6171,2.2702,-1.9607;-5.7444,3.504,.1993;-.5043,-2.0659,-1.3494; Gaussian 16 GINC-CIBELES06 ALCAMI Optimization naproanilide CONF60 octanol EM64L-G16RevC.01 111 C1[X(C19H17NO2)] RB3LYP 6-311+G(d,p) Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G(d,p) 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 0 0 0 0 0 0 0 0 274.2087999999998 AuxInfo=1/0/N:4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;3;1;2;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39/rA:39nO0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.5096,-2.543,.3898;-1.3524,-.866,1.5537;-2.2765,-.4416,-.505;-.7136,-2.2884,-.2969;2.6488,.3828,-.4404;3.8127,.0255,.3097;1.5372,-1.6387,.3037;1.5134,-.4737,-.4293;3.7932,-1.1879,1.0515;2.6894,-1.9984,1.0514;-1.4666,-1.1111,.3591;-1.5468,-3.5588,-.1873;2.6609,1.5959,-1.1789;4.9391,.8871,.2935;3.7699,2.4118,-1.1752;4.921,2.0565,-.4331;-3.1879,.6093,-.2538;-3.2537,1.3029,.9616;-4.048,.9691,-1.3024;-4.177,2.3379,1.1107;-4.9603,2.0053,-1.1395;-5.0322,2.697,.0708;.6442,-.1755,-1.0009;4.6701,-1.4669,1.6265;2.6668,-2.9221,1.6182;-2.5004,-3.4321,-.7049;-1.7422,-3.7912,.8621;-1.0079,-4.392,-.6433;1.7786,1.872,-1.7476;5.8179,.6088,.8666;-2.2643,-.7713,-1.4627;3.7636,3.3357,-1.7436;5.787,2.7092,-.4387;-2.5941,1.0405,1.7737;-3.9992,.4314,-2.2441;-4.2196,2.8687,2.0556;-5.6171,2.2702,-1.9607;-5.7444,3.504,.1993;-.5043,-2.0659,-1.3494; Optimization naproanilide CONF60 octanol 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 32 33 34 35 36 37 38 39 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 5.6000000 5.6000000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "opt-b3lyp-pople.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 1 1 2 3 3 3 4 4 4 5 5 5 6 6 7 7 8 9 9 10 12 12 12 13 13 14 14 15 15 16 17 17 18 18 19 19 20 20 21 21 22 4 7 11 11 17 31 11 12 39 6 8 13 9 14 8 10 23 10 24 25 26 27 28 15 29 16 30 16 32 33 18 19 20 34 21 35 22 36 22 37 38 1.4256 1.3716 1.2249 1.3605 1.4136 1.0129 1.5438 1.5232 1.0959 1.43 1.4223 1.4202 1.4223 1.4183 1.3766 1.4199 1.0822 1.3694 1.0851 1.0839 1.0923 1.0925 1.092 1.3768 1.0854 1.3768 1.0855 1.4149 1.0848 1.0845 1.4009 1.4032 1.395 1.0787 1.3901 1.0855 1.3934 1.0846 1.3959 1.0845 1.084 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 4 11 11 17 1 1 1 11 11 12 6 6 8 5 5 9 1 1 8 5 5 7 6 6 10 7 7 9 2 2 3 4 4 4 26 26 27 5 5 15 6 6 16 13 13 16 14 14 15 3 3 18 17 17 20 17 17 21 18 18 22 19 19 22 20 20 21 1 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 7 17 31 31 11 12 39 12 39 39 8 13 13 9 14 14 8 10 10 7 23 23 10 24 24 9 25 25 3 4 4 26 27 28 27 28 28 15 29 29 16 30 30 16 32 32 15 33 33 18 19 19 20 34 34 21 35 35 22 36 36 22 37 37 21 38 38 119.6604 129.5535 115.6642 114.7002 110.4878 106.605 109.5708 109.7928 110.2652 110.0535 119.682 118.6375 121.6804 118.3975 119.2485 122.3537 125.3394 114.073 120.5872 119.996 118.1078 121.894 121.0589 118.9895 119.9513 120.2782 118.3168 121.4047 125.2042 121.4364 113.3152 110.2821 110.1392 109.6533 108.8931 108.7498 109.0926 120.7726 118.8737 120.3537 120.7674 118.7624 120.4701 120.523 119.9146 119.5623 120.0509 120.2231 119.726 123.5428 116.9371 119.5134 119.4177 120.268 120.3141 120.3853 119.5861 120.0285 121.171 118.8326 119.996 120.3142 119.3921 120.2936 119.1979 120.4409 120.3611 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 7 7 7 4 4 17 17 31 31 11 11 31 31 1 1 12 12 39 39 1 1 1 11 11 11 39 39 39 8 8 13 13 6 6 13 13 6 6 8 8 5 5 14 14 5 5 9 9 1 1 10 10 1 1 8 8 6 6 24 24 5 5 29 29 6 6 30 30 13 13 32 32 3 3 19 19 3 3 18 18 17 17 34 34 17 17 35 35 18 18 36 36 19 19 37 37 1 1 1 1 1 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 9 9 9 9 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 4 4 4 7 7 11 11 11 11 17 17 17 17 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 6 6 6 6 8 8 8 8 13 13 13 13 9 9 9 9 14 14 14 14 8 8 8 8 10 10 10 10 10 10 10 10 15 15 15 15 16 16 16 16 16 16 16 16 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 22 22 22 22 11 12 39 8 10 2 4 2 4 18 19 18 19 2 3 2 3 2 3 26 27 28 26 27 28 26 27 28 9 14 9 14 7 23 7 23 15 29 15 29 10 24 10 24 16 30 16 30 5 23 5 23 9 25 9 25 7 25 7 25 16 32 16 32 15 33 15 33 14 33 14 33 20 34 20 34 21 35 21 35 22 36 22 36 22 37 22 37 21 38 21 38 20 38 20 38 -69.5882 171.1607 52.0974 -1.3087 178.9374 -3.0088 174.59 -179.5013 -1.9025 10.7761 -170.1763 -172.7038 6.3438 -29.3653 152.9342 87.9372 -89.7633 -150.6401 31.6594 -179.4768 60.3104 -59.7502 60.8211 -59.3917 -179.4523 -60.7285 179.0587 58.9981 -0.0952 -179.9227 179.763 -0.0645 0.1513 179.619 -179.7025 -0.2348 0.0749 -179.8498 179.9301 0.0054 -0.013 -179.8208 179.8087 0.001 0.0185 179.928 -179.8018 0.1077 -179.8378 0.7152 -0.0988 -179.5458 179.7562 -0.4484 -0.0106 179.7848 0.0669 -179.7221 179.8728 0.0838 -0.0384 -179.9484 179.8852 -0.0248 0.0191 179.9529 -179.8889 0.0449 -0.0096 -179.9436 179.9008 -0.0333 179.2306 -0.5966 0.2062 -179.6209 -179.1207 1.0126 -0.0329 -179.8996 -0.209 -179.9848 179.6181 -0.1577 -0.143 179.9706 179.7231 -0.1633 0.0347 -179.9238 179.8079 -0.1506 0.1421 -179.8994 -179.9725 -0.014 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00201 0.00292 0.00415 0.00633 0.00756 0.01278 0.01453 0.01482 0.01605 0.01647 0.01716 0.01758 0.01841 0.01853 0.01910 0.02103 0.02223 0.02252 0.02290 0.02351 0.02357 0.02463 0.02474 0.02621 0.02633 0.02778 0.02840 0.02850 0.02915 0.03105 0.03619 0.04218 0.04418 0.04497 0.05012 0.06454 0.07232 0.10753 0.10883 0.11111 0.11259 0.11537 0.11720 0.11856 0.12103 0.12126 0.12216 0.12347 0.12518 0.12540 0.13814 0.14060 0.14466 0.17236 0.17534 0.17760 0.18432 0.18782 0.18856 0.19235 0.19327 0.19345 0.19697 0.20220 0.20279 0.21297 0.21816 0.23498 0.26059 0.27003 0.27324 0.29280 0.29973 0.31414 0.32657 0.33693 0.33773 0.34112 0.34293 0.34497 0.34908 0.35284 0.35373 0.35453 0.35517 0.35541 0.35669 0.35735 0.35762 0.35864 0.35907 0.36114 0.36509 0.38381 0.39022 0.39985 0.40428 0.41268 0.42603 0.42980 0.45528 0.45665 0.45875 0.46324 0.47634 0.49527 0.49788 0.50469 0.53217 0.54909 0.76884 Angle between quadratic step and forces= 75.71 degrees. 1 2 0.00078112 0.00000038 0.00000021 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 R34 R35 R36 R37 R38 R39 R40 R41 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 2.69405 2.59187 2.31465 2.57099 2.67131 1.91415 2.91739 2.87852 2.07095 2.70227 2.68779 2.68386 2.68781 2.68021 2.60140 2.68313 2.04508 2.58776 2.05055 2.04836 2.06421 2.06447 2.06365 2.60175 2.05114 2.60180 2.05127 2.67382 2.04993 2.04937 2.64727 2.65157 2.63616 2.03837 2.62698 2.05132 2.63312 2.04963 2.63779 2.04932 2.04855 2.08847 2.26114 2.01872 2.00190 1.92838 1.86061 1.91237 1.91625 1.92449 1.92080 2.08884 2.07061 2.12372 2.06643 2.08128 2.13547 2.18758 1.99095 2.10464 2.09432 2.06137 2.12745 2.11288 2.07676 2.09355 2.09925 2.06502 2.11891 2.18522 2.11947 1.97772 1.92479 1.92229 1.91381 1.90054 1.89804 1.90402 2.10788 2.07474 2.10057 2.10779 2.07279 2.10260 2.10352 2.09291 2.08675 2.09528 2.09829 2.08961 2.15623 2.04094 2.08590 2.08423 2.09907 2.09988 2.10112 2.08717 2.09489 2.11483 2.07402 2.09433 2.09988 2.08379 2.09952 2.08040 2.10209 2.10070 -1.21454 2.98732 0.90927 -0.02284 3.12305 -0.05251 3.04717 -3.13289 -0.03320 0.18808 -2.97014 -3.01425 0.11072 -0.51252 2.66921 1.53479 -1.56667 -2.62917 0.55256 -3.13246 1.05262 -1.04284 1.06153 -1.03658 -3.13203 -1.05991 3.12516 1.02971 -0.00166 -3.14024 3.13746 -0.00112 0.00264 3.13494 -3.13640 -0.00410 0.00131 -3.13897 3.14037 0.00009 -0.00023 -3.13846 3.13825 0.00002 0.00032 3.14034 -3.13813 0.00188 -3.13876 0.01248 -0.00172 -3.13366 3.13734 -0.00783 -0.00019 3.13784 0.00117 -3.13674 3.13937 0.00146 -0.00067 -3.14069 3.13959 -0.00043 0.00033 3.14077 -3.13965 0.00078 -0.00017 -3.14061 3.13986 -0.00058 3.12816 -0.01041 0.00360 -3.13498 -3.12625 0.01767 -0.00057 -3.13984 -0.00365 -3.14133 3.13493 -0.00275 -0.00250 3.14108 3.13676 -0.00285 0.00061 -3.14026 3.13824 -0.00263 0.00248 -3.13984 -3.14111 -0.00024 0.00001 -0.00000 -0.00001 -0.00000 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00000 0.00001 -0.00001 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00001 -0.00000 -0.00001 -0.00000 -0.00001 -0.00000 -0.00001 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00001 -0.00000 -0.00000 -0.00001 -0.00000 -0.00000 0.00000 -0.00000 0.00002 0.00002 -0.00001 -0.00001 0.00000 0.00001 -0.00000 -0.00001 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00001 -0.00002 0.00001 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00002 -0.00001 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00001 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00001 0.00001 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00004 -0.00003 -0.00001 -0.00004 0.00004 -0.00000 0.00004 0.00001 -0.00002 0.00001 -0.00003 0.00001 -0.00003 0.00000 0.00002 -0.00002 -0.00001 0.00001 0.00000 -0.00000 -0.00001 -0.00002 -0.00000 -0.00002 -0.00000 -0.00001 -0.00000 -0.00001 -0.00000 -0.00000 -0.00004 -0.00001 0.00001 -0.00000 -0.00001 -0.00001 -0.00003 -0.00000 0.00000 -0.00000 -0.00000 0.00004 -0.00000 0.00002 -0.00002 -0.00002 0.00005 -0.00002 -0.00007 0.00006 0.00001 0.00000 -0.00001 0.00001 -0.00000 -0.00000 0.00001 0.00000 0.00001 -0.00001 0.00001 0.00002 -0.00003 0.00001 -0.00000 -0.00001 0.00000 -0.00002 0.00002 0.00001 -0.00010 0.00009 -0.00003 -0.00001 0.00000 0.00004 0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00002 -0.00002 -0.00000 0.00001 -0.00001 0.00001 -0.00005 0.00005 -0.00002 0.00000 0.00002 -0.00003 -0.00005 0.00008 -0.00001 0.00001 0.00000 -0.00001 0.00004 -0.00003 0.00002 -0.00000 -0.00002 -0.00043 -0.00036 -0.00039 0.00067 0.00060 -0.00006 -0.00012 -0.00006 -0.00012 0.00190 0.00175 0.00190 0.00175 -0.00065 -0.00060 -0.00065 -0.00059 -0.00065 -0.00060 0.00021 0.00018 0.00021 0.00024 0.00022 0.00024 0.00021 0.00019 0.00021 -0.00000 -0.00002 -0.00001 -0.00002 -0.00001 -0.00001 -0.00001 -0.00000 0.00001 0.00002 0.00001 0.00002 0.00002 0.00002 0.00003 0.00003 0.00001 0.00001 -0.00000 -0.00000 -0.00006 -0.00007 0.00001 0.00001 0.00006 0.00006 -0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 -0.00000 -0.00001 -0.00002 0.00000 0.00001 0.00001 0.00002 -0.00001 -0.00002 -0.00001 -0.00002 -0.00008 -0.00009 0.00008 0.00007 0.00011 0.00007 -0.00003 -0.00008 -0.00005 -0.00001 -0.00004 0.00000 -0.00004 -0.00000 0.00000 0.00004 -0.00002 -0.00001 -0.00006 -0.00005 0.00006 0.00005 0.00003 0.00002 0.00004 -0.00003 -0.00001 -0.00004 0.00004 -0.00000 0.00004 0.00001 -0.00002 0.00001 -0.00003 0.00001 -0.00003 0.00000 0.00002 -0.00002 -0.00001 0.00001 0.00000 -0.00000 -0.00001 -0.00002 -0.00000 -0.00002 -0.00000 -0.00001 -0.00000 -0.00001 -0.00000 -0.00000 -0.00004 -0.00001 0.00001 -0.00000 -0.00001 -0.00001 -0.00003 -0.00000 0.00000 -0.00000 -0.00000 0.00004 -0.00000 0.00002 -0.00002 -0.00002 0.00005 -0.00002 -0.00007 0.00006 0.00001 0.00000 -0.00001 0.00001 -0.00000 -0.00000 0.00001 0.00000 0.00001 -0.00001 0.00001 0.00002 -0.00003 0.00001 -0.00000 -0.00001 0.00000 -0.00002 0.00002 0.00001 -0.00010 0.00009 -0.00003 -0.00001 0.00000 0.00004 0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00002 -0.00002 -0.00000 0.00001 -0.00001 0.00001 -0.00005 0.00005 -0.00002 0.00000 0.00002 -0.00003 -0.00005 0.00008 -0.00001 0.00001 0.00000 -0.00001 0.00004 -0.00003 0.00002 -0.00000 -0.00002 -0.00043 -0.00036 -0.00039 0.00067 0.00060 -0.00006 -0.00012 -0.00006 -0.00012 0.00190 0.00175 0.00190 0.00175 -0.00065 -0.00060 -0.00065 -0.00059 -0.00065 -0.00060 0.00021 0.00018 0.00021 0.00024 0.00022 0.00024 0.00021 0.00019 0.00021 -0.00000 -0.00002 -0.00001 -0.00002 -0.00001 -0.00001 -0.00001 -0.00000 0.00001 0.00002 0.00001 0.00002 0.00002 0.00002 0.00003 0.00003 0.00001 0.00001 -0.00000 -0.00000 -0.00006 -0.00007 0.00001 0.00001 0.00006 0.00006 -0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 -0.00000 -0.00001 -0.00002 0.00000 0.00001 0.00001 0.00002 -0.00001 -0.00002 -0.00001 -0.00002 -0.00008 -0.00009 0.00008 0.00007 0.00011 0.00007 -0.00003 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2.10209 2.10067 -1.21497 2.98696 0.90889 -0.02217 3.12365 -0.05257 3.04705 -3.13295 -0.03332 0.18997 -2.96839 -3.01235 0.11247 -0.51317 2.66861 1.53415 -1.56726 -2.62982 0.55197 -3.13226 1.05280 -1.04263 1.06177 -1.03636 -3.13179 -1.05970 3.12535 1.02992 -0.00167 -3.14026 3.13745 -0.00114 0.00263 3.13494 -3.13641 -0.00410 0.00132 -3.13895 3.14038 0.00012 -0.00021 -3.13845 3.13828 0.00005 0.00033 3.14035 -3.13814 0.00188 -3.13882 0.01242 -0.00171 -3.13365 3.13740 -0.00777 -0.00019 3.13783 0.00116 -3.13675 3.13936 0.00145 -0.00067 -3.14069 3.13958 -0.00045 0.00034 3.14078 -3.13965 0.00080 -0.00018 -3.14063 3.13985 -0.00060 3.12809 -0.01050 0.00368 -3.13491 -3.12614 0.01774 -0.00061 -3.13992 -0.00370 -3.14133 3.13489 -0.00275 -0.00253 3.14108 3.13676 -0.00281 0.00059 -3.14027 3.13818 -0.00268 0.00254 -3.13979 -3.14108 -0.00023 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000019 0.000004 0.003170 0.000781 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -3.076782e-08 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 608 A 586 A 586 928 608 77 77 1635.5918598779 39 39 39 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0352748310 PCM SMD-Coulomb. Total charges None Matrix inversion n-Octanol 9.862900 2.043470 0.000000 2.762985 0.000000 3.602642 2.296223 0.000000 1.425630 2.419941 2.428365 0.000000 3.718300 4.641759 4.994288 4.296710 0.000000 4.184956 5.387045 6.161186 5.119472 1.429981 0.000000 1.371560 3.241829 4.078186 2.418434 2.423993 2.819089 0.000000 2.441395 3.506997 3.790787 2.875756 1.422319 2.466200 1.376599 0.000000 3.613317 5.180036 6.310395 4.831151 2.449990 1.422327 2.419057 2.810776 0.000000 2.342188 4.227346 5.431965 3.671794 2.810179 2.430628 1.419850 2.429024 1.369384 0.000000 2.440585 1.224861 1.360509 1.543815 4.450560 5.400433 3.050260 3.147686 5.305686 4.305628 0.000000 2.365133 3.212504 3.217225 1.523247 5.762302 6.466743 3.665976 4.352175 5.972578 4.681347 2.509232 0.000000 4.921278 5.443756 5.383616 5.220406 1.420237 2.451246 3.731359 2.482303 3.742490 4.230090 5.170012 6.727495 0.000000 5.603195 6.651689 7.380282 6.510420 2.457301 1.418303 4.237086 3.756337 2.488711 3.736578 6.710452 7.878164 2.803648 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9.109613 7.588102 6.968398 9.571874 8.907709 4.915696 6.596827 7.632294 10.064908 8.739716 9.906649 2.423749 2.796481 1.390137 2.405738 0.000000 7.633482 5.332395 4.216134 6.606035 8.038311 9.242550 7.874563 7.290227 9.692294 9.090094 5.224754 7.165829 7.871284 10.136631 8.894363 9.986457 2.804421 2.428933 2.416553 1.393389 1.395857 0.000000 2.749034 3.314997 2.974405 2.608368 2.155121 3.434756 2.154168 1.082209 3.892779 3.423135 2.679580 4.112112 2.690088 4.609904 4.061324 4.857492 3.982344 4.607629 4.839186 5.832671 6.015420 6.451377 0.000000 4.471826 6.052834 7.338275 5.775649 3.432067 2.167132 3.405049 3.895872 1.085107 2.129885 6.276276 6.805607 4.613882 2.718644 4.868727 4.088943 8.342353 8.420245 9.514126 9.644394 10.604335 10.672010 4.977879 0.000000 2.511237 4.515011 5.924295 3.936493 3.893607 3.422453 2.156616 3.393691 2.144079 1.083947 4.685042 4.628196 5.313699 4.629070 6.121254 5.837384 7.088924 7.302989 8.292177 8.646536 9.489814 9.656167 4.300519 2.476008 0.000000 3.323941 3.606094 3.005493 2.160328 6.413830 7.269007 4.531599 4.993776 6.908675 5.663348 2.754563 1.092331 7.221026 8.660141 8.584133 9.234403 4.124231 5.075913 4.703497 6.276990 5.983762 6.676604 4.536616 7.791835 5.688288 0.000000 2.617564 3.030953 3.657091 2.158627 6.196749 6.762294 3.962266 4.824118 6.119897 4.784222 2.740745 1.092468 7.250734 8.176180 8.544604 8.959390 4.764434 5.314526 5.715116 6.599679 6.925453 7.317505 4.715804 6.863223 4.557004 1.777494 0.000000 2.605567 4.168710 4.151416 2.152148 6.017638 6.607642 3.867216 4.664324 6.015758 4.719294 3.461121 1.092035 7.042873 8.007157 8.330790 8.762385 5.469701 6.328609 6.198270 7.642753 7.536136 8.182793 4.542741 6.778513 4.558397 1.775552 1.779462 0.000000 5.066699 5.310294 4.831268 5.062127 2.164246 3.432158 4.073248 2.703857 4.610524 4.862531 4.885566 6.556498 1.085414 3.889061 2.141030 3.411207 5.337854 5.743510 5.912987 6.622472 6.767645 7.097478 2.457022 5.558247 5.924610 6.894228 7.160935 6.944273 0.000000 6.191902 7.352597 8.276763 7.239343 3.435481 2.161355 4.867513 4.623904 2.713304 4.076686 7.501972 8.527590 3.889121 1.085485 3.407986 2.142335 9.075273 9.098617 10.107990 10.146342 11.051923 11.077805 5.556131 2.490710 4.791807 9.380415 8.747299 8.595383 4.974533 0.000000 3.776876 3.152673 1.012925 2.462802 5.149346 6.380099 4.280619 3.927734 6.571724 5.689033 2.017596 3.148247 5.471880 7.597602 6.828305 7.790027 2.054494 3.340461 2.497350 4.466401 3.883680 4.694913 3.004547 7.623162 6.199447 2.776585 3.846668 3.919073 4.838767 8.523645 0.000000 7.049760 7.395984 7.230861 7.332737 3.414792 3.895643 5.821760 4.615477 5.317588 6.117072 7.179864 8.840684 2.135871 3.395135 1.084777 2.166397 7.614244 7.790565 8.174180 8.496870 8.845453 9.003665 4.755111 5.936725 7.187790 9.280027 9.375301 9.148563 2.466279 4.297608 7.299467 0.000000 7.491537 8.229410 8.657515 8.200852 3.906455 3.414740 6.125042 5.328703 4.624246 5.828985 8.236858 9.650747 3.400009 2.138901 2.167910 1.084479 9.219178 9.255957 10.025067 10.090626 10.793133 10.831172 5.923383 4.790892 6.758518 10.318262 10.031751 9.830598 4.298995 2.473145 8.830972 2.487862 0.000000 4.938587 2.285835 2.736820 4.348052 5.729123 6.649791 5.138732 4.900743 6.803260 6.137695 2.811047 5.108450 6.053149 7.678762 7.146758 7.897993 2.156214 1.078660 3.403158 2.151397 3.875115 3.404088 4.434324 7.686153 6.588077 5.114344 4.990172 6.153871 5.675530 8.471751 3.723708 7.619680 8.827326 0.000000 6.009461 4.807528 2.598864 4.688771 6.888550 8.228736 6.436487 5.873772 8.614203 7.842282 3.945903 5.115318 6.844524 9.302717 8.088441 9.246094 2.156666 3.404652 1.085512 3.862808 2.149681 3.399816 4.845071 9.682049 8.402307 4.420639 5.707271 5.897094 5.975388 10.299712 2.251036 8.303427 10.208722 4.299785 0.000000 7.377494 4.735104 4.614205 6.665060 7.719195 8.697705 7.518466 7.086205 9.037132 8.510666 5.128037 7.313539 7.708685 9.534918 8.630155 9.508148 3.391543 2.140496 3.861889 1.084615 3.391563 2.151518 6.501242 9.899964 9.008172 7.090592 7.205278 8.385544 7.171992 10.357290 5.426989 8.853526 10.314086 2.462570 4.947394 0.000000 8.138092 6.354151 4.542309 6.898878 8.613910 9.955612 8.461171 7.792182 10.468319 9.812829 5.834556 7.327357 8.342120 10.882459 9.420831 10.650368 3.401939 3.880892 2.142024 3.392985 1.084452 2.156759 6.790153 11.517857 10.411133 6.618728 7.728145 8.207665 7.409497 11.895958 4.554196 9.443520 11.513599 4.959534 2.465598 4.294448 0.000000 8.701470 6.342058 5.300036 7.688193 8.977631 10.171040 8.915184 8.300184 10.663312 10.106005 6.294853 8.225156 8.728647 10.999753 9.674899 10.781742 3.888467 3.410235 3.399780 2.155756 2.157138 1.084048 7.469483 11.627952 10.679714 7.710462 8.347284 9.246181 7.940399 11.937962 5.757821 9.705962 11.576372 4.297949 4.296154 2.484870 2.490820 0.000000 2.068840 3.253752 2.547961 1.095899 4.094448 5.075687 2.661342 2.729928 5.000322 3.995967 2.180909 2.160114 4.843148 6.407030 6.192610 6.875107 3.944518 4.924295 4.666035 6.239775 6.039470 6.723371 2.239212 5.999065 4.426653 2.503185 3.065887 2.482533 4.569219 7.213533 2.187768 6.895499 7.950567 4.875514 4.387672 7.053252 6.731783 7.802668 0.000000 C19H17NO2 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 0 0 0 0 0 0 0 0 274.2087999999998 AuxInfo=1/0/N:4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;3;1;2;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39/rA:39nO0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.798,2.5002,-.0431;1.2034,1.2421,1.3872;2.201,.5748,-.5704;.4562,2.2605,-.677;-2.6164,-.727,-.3671;-3.8231,-.3698,.312;-1.7275,1.4938,.0249;-1.5736,.2309,-.5009;-3.939,.9465,.8383;-2.9228,1.8541,.7013;1.3128,1.2935,.1683;1.155,3.6098,-.7835;-2.4932,-2.0416,-.8901;-4.8564,-1.3327,.4416;-3.5141,-2.9545,-.7487;-4.7078,-2.5994,-.0771;3.2093,-.32,-.1454;3.3239,-.7892,1.1696;4.1193,-.7609,-1.1183;4.3442,-1.6844,1.4913;5.1286,-1.656,-.7828;5.249,-2.1235,.5269;-.669,-.0685,-1.014;-4.8493,1.2268,1.358;-3.0033,2.8573,1.104;2.1252,3.4962,-1.2724;1.3078,4.0339,.2116;.5426,4.2949,-1.3736;-1.578,-2.3176,-1.4042;-5.7685,-1.0535,.9596;2.172,.736,-1.57;-3.4048,-3.9552,-1.1529;-5.5033,-3.329,.0277;2.6272,-.463,1.9258;4.0326,-.3968,-2.1373;4.424,-2.0417,2.5123;5.8227,-1.9865,-1.5476;6.0368,-2.8203,.7897;.2886,1.8441,-1.6767; 0.4391928 0.1538674 0.1247018 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 NBasis= 586 RedAO= T EigKep= 1.16D-06 NBF= 586 NBsUse= 583 1.00D-06 EigRej= 9.58D-07 NBFU= 583 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= 604 604 604 604 604 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 1 1 -939.792139940256 -939.792139940 1 9.356773311114e+02 -5.458578328557e+03 1.947553457301e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1414826702 LenY= 1414456430 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= 39. Will process 40 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 9.8629, EpsInf= 2.0435) 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. 12071 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 1415577600 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 384. FoF2E skips out because all densities are zero. CalDSu exits because no D1Ps are significant. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 760000000 NMat= 117 IRICut= 292 DoRegI=T DoRafI=T ISym2E= 2 IDoP0=3 IntGTp=3. There are 120 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 117 vectors produced by pass 0 Test12= 3.90D-14 1.00D-09 XBig12= 3.69D+02 9.57D+00. AX will form 117 AO Fock derivatives at one time. 117 vectors produced by pass 1 Test12= 3.90D-14 1.00D-09 XBig12= 5.14D+01 1.28D+00. 117 vectors produced by pass 2 Test12= 3.90D-14 1.00D-09 XBig12= 3.99D-01 5.38D-02. 117 vectors produced by pass 3 Test12= 3.90D-14 1.00D-09 XBig12= 1.20D-03 3.96D-03. 117 vectors produced by pass 4 Test12= 3.90D-14 1.00D-09 XBig12= 2.40D-06 1.81D-04. 112 vectors produced by pass 5 Test12= 3.90D-14 1.00D-09 XBig12= 3.90D-09 5.49D-06. 41 vectors produced by pass 6 Test12= 3.90D-14 1.00D-09 XBig12= 6.03D-12 2.74D-07. 3 vectors produced by pass 7 Test12= 3.90D-14 1.00D-09 XBig12= 9.20D-15 1.30D-08. InvSVY: IOpt=1 It= 1 EMax= 7.95D-15 Solved reduced A of dimension 741 with 120 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 341.61 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 369.479 -4.628 383.391 -39.754 22.348 271.961 393.417 -5.741 429.453 -50.400 31.127 323.811 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT42729.100S Mon Sep 9 14:22:12 2024 -19.16313 -19.11071 -14.36496 -10.29155 -10.24703 -10.24138 -10.23044 -10.18974 -10.18414 -10.18106 -10.18002 -10.17990 -10.17831 -10.17676 -10.17588 -10.17578 -10.17523 -10.17435 -10.17433 -10.17410 -10.17272 -10.16823 -1.08381 -1.05509 -0.95752 -0.87950 -0.85893 -0.82969 -0.79307 -0.77782 -0.75613 -0.75388 -0.73649 -0.72081 -0.67022 -0.64953 -0.62713 -0.61935 -0.60608 -0.59768 -0.57618 -0.55466 -0.53266 -0.52619 -0.51689 -0.51215 -0.49226 -0.46721 -0.46116 -0.45977 -0.44771 -0.44603 -0.44201 -0.43902 -0.42475 -0.42376 -0.41707 -0.41081 -0.40427 -0.39684 -0.38915 -0.38023 -0.37170 -0.37096 -0.36775 -0.35572 -0.35244 -0.34401 -0.33241 -0.32200 -0.31416 -0.29086 -0.27594 -0.26380 -0.24058 -0.23592 -0.21854 -0.04709 -0.03277 -0.02055 -0.01800 -0.00071 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24.19545 35.63236 49.97825 50.04145 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 32 33 34 35 36 37 38 39 O O N C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H -0.039319 -0.384846 0.192850 -0.325697 -0.231417 0.678488 -0.058898 0.253229 0.198141 -0.506389 0.060050 -0.668594 -0.337969 -0.352542 -0.393597 -0.251507 -0.295724 0.743158 -0.434927 -0.439101 -0.304479 -0.094799 0.160002 0.158006 0.159274 0.176277 0.188970 0.176661 0.151205 0.154603 0.326338 0.157741 0.157387 0.173820 0.149426 0.162555 0.161688 0.158582 0.221352 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 O O N C C C C C C C C C C C C C C C C C C C -0.039319 -0.384846 0.519187 -0.104345 -0.231417 0.678488 -0.058898 0.413231 0.356147 -0.347115 0.060050 -0.126686 -0.186764 -0.197939 -0.235856 -0.094119 -0.295724 0.916977 -0.285501 -0.276546 -0.142791 0.063783 -0.00000 9.51313179e-01 -2.27984204e-01 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1.034 19 0.776 1.443 0.918 20 0.780 1.435 0.904 21 0.839 1.288 0.702 22 0.844 1.276 0.688 23 0.872 1.213 0.618 24 0.882 1.190 0.594 25 0.891 1.170 0.574 26 0.900 1.151 0.555 27 0.941 1.065 0.478 28 0.978 0.994 0.419 0.190548e+23 22.280004 51.301606 0.103228e+08 7.013798 16.149868 0.100000e+01 0.000000 0.000000 0.195243e+09 8.290575 19.089755 0.945433e+07 6.975631 16.061984 ctanol ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.4180 -0.5795 -5.5650 6.0952 -113.8098 -122.9228 -126.1650 -0.9603 -14.4405 -6.0516 7.1560 -1.9569 -5.1991 -0.9603 -14.4405 -6.0516 -3.1193 15.8746 -13.3146 3.2906 -38.0945 12.2903 34.7599 2.9750 -15.3187 -24.5703 -7987.0686 -2640.3130 -663.3190 -195.0900 -306.0804 95.0004 9.0525 -33.9161 -36.9772 -1685.9315 -1478.0375 -558.3524 -7.7069 9.6517 -55.6361 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -939.7921399 3.529E-9 7.846E-6 0.3150712 0.3333052 -939.4588348 -939.4578906 -939.5255069 5.1058254,-0.1895782,-4.9162471,0.5120889,11.214199,2.7462628 C01 [X(C19H17N1O2)] -0.9231613 -0.0501326 -2.2126571 -2.3614887 -1.048214 -0.035191 -0.9107314 -1.246256 0.1248339 -0.2776797 -0.0554199 -0.4247598 -0.8160942 0.2152068 -0.0580825 0.0888175 -0.6409207 -0.2643004 -0.689761 0.4083357 -1.6776616 -1.4862197 0.9688895 -0.3636138 1.072029 -1.2736159 0.3066487 -0.4462663 0.3795997 -0.7610017 1.4092223 0.2018074 0.1461117 -0.0307446 0.169427 -0.09278 0.4867129 0.1356877 0.3797006 0.2532628 0.2936656 -0.0751899 0.3480099 0.271266 -0.01526 -0.1075894 -0.019005 -0.0088637 -0.2245991 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AuxInfo=1/0/N:4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;3;1;2;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39/rA:39nO0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.5096,-2.543,.3898;-1.3524,-.866,1.5537;-2.2765,-.4416,-.505;-.7136,-2.2884,-.2969;2.6488,.3828,-.4404;3.8127,.0255,.3097;1.5372,-1.6387,.3037;1.5134,-.4737,-.4293;3.7932,-1.1879,1.0515;2.6894,-1.9984,1.0514;-1.4666,-1.1111,.3591;-1.5468,-3.5588,-.1873;2.6609,1.5959,-1.1789;4.9391,.8871,.2935;3.7699,2.4118,-1.1752;4.921,2.0565,-.4331;-3.1879,.6093,-.2538;-3.2537,1.3029,.9616;-4.048,.9691,-1.3024;-4.177,2.3379,1.1107;-4.9603,2.0053,-1.1395;-5.0322,2.697,.0708;.6442,-.1755,-1.0009;4.6701,-1.4669,1.6265;2.6668,-2.9221,1.6182;-2.5003,-3.4321,-.7049;-1.7422,-3.7912,.8621;-1.0079,-4.392,-.6433;1.7786,1.872,-1.7476;5.8179,.6088,.8666;-2.2643,-.7713,-1.4627;3.7636,3.3357,-1.7436;5.787,2.7092,-.4387;-2.5941,1.0405,1.7737;-3.9992,.4314,-2.2441;-4.2196,2.8687,2.0556;-5.6171,2.2702,-1.9607;-5.7444,3.504,.1993;-.5043,-2.0659,-1.3494; Gaussian 16 9-Sep-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 111 C1[X(C19H17NO2)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) geom=check guess=read output=wfx 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 0 0 0 0 0 0 0 0 274.2087999999998 AuxInfo=1/0/N:4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;3;1;2;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39/rA:39nO0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.5096,-2.543,.3898;-1.3524,-.866,1.5537;-2.2765,-.4416,-.505;-.7136,-2.2884,-.2969;2.6488,.3828,-.4404;3.8127,.0255,.3097;1.5372,-1.6387,.3037;1.5134,-.4737,-.4293;3.7932,-1.1879,1.0515;2.6894,-1.9984,1.0514;-1.4666,-1.1111,.3591;-1.5468,-3.5588,-.1873;2.6609,1.5959,-1.1789;4.9391,.8871,.2935;3.7699,2.4118,-1.1752;4.921,2.0565,-.4331;-3.1879,.6093,-.2538;-3.2537,1.3029,.9616;-4.048,.9691,-1.3024;-4.177,2.3379,1.1107;-4.9603,2.0053,-1.1395;-5.0322,2.697,.0708;.6442,-.1755,-1.0009;4.6701,-1.4669,1.6265;2.6668,-2.9221,1.6182;-2.5004,-3.4321,-.7049;-1.7422,-3.7912,.8621;-1.0079,-4.392,-.6433;1.7786,1.872,-1.7476;5.8179,.6088,.8666;-2.2643,-.7713,-1.4627;3.7636,3.3357,-1.7436;5.787,2.7092,-.4387;-2.5941,1.0405,1.7737;-3.9992,.4314,-2.2441;-4.2196,2.8687,2.0556;-5.6171,2.2702,-1.9607;-5.7444,3.504,.1993;-.5043,-2.0659,-1.3494; oldchk=opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octa 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=2,14=-4,25=1,30=1,70=32201,72=25,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6,53=25/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,6=200,9=1/99 Wavefunction naproanilide CONF60 octanol 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 32 33 34 35 36 37 38 39 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 5.6000000 5.6000000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 608 A 586 A 586 928 608 77 77 1635.5918598779 39 39 39 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0352748310 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 2.762985 0.000000 3.602642 2.296223 0.000000 1.425630 2.419941 2.428365 0.000000 3.718300 4.641759 4.994288 4.296710 0.000000 4.184956 5.387045 6.161186 5.119472 1.429981 0.000000 1.371560 3.241829 4.078186 2.418434 2.423993 2.819089 0.000000 2.441395 3.506997 3.790787 2.875756 1.422319 2.466200 1.376599 0.000000 3.613317 5.180036 6.310395 4.831151 2.449990 1.422327 2.419057 2.810776 0.000000 2.342188 4.227346 5.431965 3.671794 2.810179 2.430628 1.419850 2.429024 1.369384 0.000000 2.440585 1.224861 1.360509 1.543815 4.450560 5.400433 3.050260 3.147686 5.305686 4.305628 0.000000 2.365133 3.212504 3.217225 1.523247 5.762302 6.466743 3.665976 4.352175 5.972578 4.681347 2.509232 0.000000 4.921278 5.443756 5.383616 5.220406 1.420237 2.451246 3.731359 2.482303 3.742490 4.230090 5.170012 6.727495 0.000000 5.603195 6.651689 7.380282 6.510420 2.457301 1.418303 4.237086 3.756337 2.488711 3.736578 6.710452 7.878164 2.803648 0.000000 6.134198 6.665489 6.719353 6.554736 2.431764 2.810912 4.855740 3.738209 4.232814 5.057157 6.495013 8.055529 1.376789 2.418412 0.000000 6.425938 7.200275 7.619031 7.116522 2.822046 2.430035 5.064294 4.244254 3.741953 4.860634 7.173712 8.568831 2.424115 1.376814 1.414924 0.000000 4.901333 2.968652 1.413598 3.810694 5.844137 7.047461 5.262253 4.827635 7.325962 6.560973 2.509709 4.480089 6.003139 8.150182 7.246295 8.238985 0.000000 5.411136 2.944461 2.479749 4.575342 6.136119 7.210416 5.660265 5.274080 7.474668 6.799015 3.063396 5.279190 6.296787 8.230508 7.424678 8.326968 1.400877 0.000000 5.997538 4.334931 2.400871 4.768798 6.777524 8.079599 6.369861 5.811479 8.466303 7.729112 3.708354 5.291676 6.739259 9.128104 7.950907 9.076408 1.403151 2.422385 0.000000 6.804965 4.294176 3.734746 5.948111 7.267799 8.356080 7.008366 6.531286 8.715452 8.121227 4.450551 6.585919 7.249136 9.266967 8.269476 9.232368 2.414163 1.394995 2.777300 0.000000 7.276377 5.339934 3.686818 6.097629 7.811560 9.109613 7.588102 6.968398 9.571874 8.907709 4.915696 6.596827 7.632294 10.064908 8.739716 9.906649 2.423749 2.796481 1.390137 2.405738 0.000000 7.633482 5.332395 4.216134 6.606035 8.038311 9.242550 7.874563 7.290227 9.692294 9.090094 5.224754 7.165829 7.871284 10.136631 8.894363 9.986457 2.804421 2.428933 2.416553 1.393389 1.395857 0.000000 2.749034 3.314997 2.974405 2.608368 2.155121 3.434756 2.154168 1.082209 3.892779 3.423135 2.679580 4.112112 2.690088 4.609904 4.061324 4.857492 3.982344 4.607629 4.839186 5.832671 6.015420 6.451377 0.000000 4.471826 6.052834 7.338275 5.775649 3.432067 2.167132 3.405049 3.895872 1.085107 2.129885 6.276276 6.805607 4.613882 2.718644 4.868727 4.088943 8.342353 8.420245 9.514126 9.644394 10.604335 10.672010 4.977879 0.000000 2.511237 4.515011 5.924295 3.936493 3.893607 3.422453 2.156616 3.393691 2.144079 1.083947 4.685042 4.628196 5.313699 4.629070 6.121254 5.837384 7.088924 7.302989 8.292177 8.646536 9.489814 9.656167 4.300519 2.476008 0.000000 3.323941 3.606094 3.005493 2.160328 6.413830 7.269007 4.531599 4.993776 6.908675 5.663348 2.754563 1.092331 7.221026 8.660141 8.584133 9.234403 4.124231 5.075913 4.703497 6.276990 5.983762 6.676604 4.536616 7.791835 5.688288 0.000000 2.617564 3.030953 3.657091 2.158627 6.196749 6.762294 3.962266 4.824118 6.119897 4.784222 2.740745 1.092468 7.250734 8.176180 8.544604 8.959390 4.764434 5.314526 5.715116 6.599679 6.925453 7.317505 4.715804 6.863223 4.557004 1.777494 0.000000 2.605567 4.168710 4.151416 2.152148 6.017638 6.607642 3.867216 4.664324 6.015758 4.719294 3.461121 1.092035 7.042873 8.007157 8.330790 8.762385 5.469701 6.328609 6.198270 7.642753 7.536136 8.182793 4.542741 6.778513 4.558397 1.775552 1.779462 0.000000 5.066699 5.310294 4.831268 5.062127 2.164246 3.432158 4.073248 2.703857 4.610524 4.862531 4.885566 6.556498 1.085414 3.889061 2.141030 3.411207 5.337854 5.743510 5.912987 6.622472 6.767645 7.097478 2.457022 5.558247 5.924610 6.894228 7.160935 6.944273 0.000000 6.191902 7.352597 8.276763 7.239343 3.435481 2.161355 4.867513 4.623904 2.713304 4.076686 7.501972 8.527590 3.889121 1.085485 3.407986 2.142335 9.075273 9.098617 10.107990 10.146342 11.051923 11.077805 5.556131 2.490710 4.791807 9.380415 8.747299 8.595383 4.974533 0.000000 3.776876 3.152673 1.012925 2.462802 5.149346 6.380099 4.280619 3.927734 6.571724 5.689033 2.017596 3.148247 5.471880 7.597602 6.828305 7.790027 2.054494 3.340461 2.497350 4.466401 3.883680 4.694913 3.004547 7.623162 6.199447 2.776585 3.846668 3.919073 4.838767 8.523645 0.000000 7.049760 7.395984 7.230861 7.332737 3.414792 3.895643 5.821760 4.615477 5.317588 6.117072 7.179864 8.840684 2.135871 3.395135 1.084777 2.166397 7.614244 7.790565 8.174180 8.496870 8.845453 9.003665 4.755111 5.936725 7.187790 9.280027 9.375301 9.148563 2.466279 4.297608 7.299467 0.000000 7.491537 8.229410 8.657515 8.200852 3.906455 3.414740 6.125042 5.328703 4.624246 5.828985 8.236858 9.650747 3.400009 2.138901 2.167910 1.084479 9.219178 9.255957 10.025067 10.090626 10.793133 10.831172 5.923383 4.790892 6.758518 10.318262 10.031751 9.830598 4.298995 2.473145 8.830972 2.487862 0.000000 4.938587 2.285835 2.736820 4.348052 5.729123 6.649791 5.138732 4.900743 6.803260 6.137695 2.811047 5.108450 6.053149 7.678762 7.146758 7.897993 2.156214 1.078660 3.403158 2.151397 3.875115 3.404088 4.434324 7.686153 6.588077 5.114344 4.990172 6.153871 5.675530 8.471751 3.723708 7.619680 8.827326 0.000000 6.009461 4.807528 2.598864 4.688771 6.888550 8.228736 6.436487 5.873772 8.614203 7.842282 3.945903 5.115318 6.844524 9.302717 8.088441 9.246094 2.156666 3.404652 1.085512 3.862808 2.149681 3.399816 4.845071 9.682049 8.402307 4.420639 5.707271 5.897094 5.975388 10.299712 2.251036 8.303427 10.208722 4.299785 0.000000 7.377494 4.735104 4.614205 6.665060 7.719195 8.697705 7.518466 7.086205 9.037132 8.510666 5.128037 7.313539 7.708685 9.534918 8.630155 9.508148 3.391543 2.140496 3.861889 1.084615 3.391563 2.151518 6.501242 9.899964 9.008172 7.090592 7.205278 8.385544 7.171992 10.357290 5.426989 8.853526 10.314086 2.462570 4.947394 0.000000 8.138092 6.354151 4.542309 6.898878 8.613910 9.955612 8.461171 7.792182 10.468319 9.812829 5.834556 7.327357 8.342120 10.882459 9.420831 10.650368 3.401939 3.880892 2.142024 3.392985 1.084452 2.156759 6.790153 11.517857 10.411133 6.618728 7.728145 8.207665 7.409497 11.895958 4.554196 9.443520 11.513599 4.959534 2.465598 4.294448 0.000000 8.701470 6.342058 5.300036 7.688193 8.977631 10.171040 8.915184 8.300184 10.663312 10.106005 6.294853 8.225156 8.728647 10.999753 9.674899 10.781742 3.888467 3.410235 3.399780 2.155756 2.157138 1.084048 7.469483 11.627952 10.679714 7.710462 8.347284 9.246181 7.940399 11.937962 5.757821 9.705962 11.576372 4.297949 4.296154 2.484870 2.490820 0.000000 2.068840 3.253752 2.547961 1.095899 4.094448 5.075687 2.661342 2.729928 5.000322 3.995967 2.180909 2.160114 4.843148 6.407030 6.192610 6.875107 3.944518 4.924295 4.666035 6.239775 6.039470 6.723371 2.239212 5.999065 4.426653 2.503185 3.065887 2.482533 4.569219 7.213533 2.187768 6.895499 7.950567 4.875514 4.387672 7.053252 6.731783 7.802668 0.000000 C19H17NO2 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 0 0 0 0 0 0 0 0 274.2087999999998 AuxInfo=1/0/N:4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;3;1;2;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39/rA:39nO0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.798,2.5002,-.0431;1.2034,1.2421,1.3872;2.201,.5748,-.5704;.4562,2.2605,-.677;-2.6164,-.727,-.3671;-3.8231,-.3698,.312;-1.7275,1.4938,.0249;-1.5736,.2309,-.5009;-3.939,.9465,.8383;-2.9228,1.8541,.7013;1.3128,1.2935,.1683;1.155,3.6098,-.7835;-2.4932,-2.0416,-.8901;-4.8564,-1.3327,.4416;-3.5141,-2.9545,-.7487;-4.7078,-2.5994,-.0771;3.2093,-.32,-.1454;3.3239,-.7892,1.1696;4.1193,-.7609,-1.1183;4.3442,-1.6844,1.4913;5.1286,-1.656,-.7828;5.249,-2.1235,.5269;-.669,-.0685,-1.014;-4.8493,1.2268,1.358;-3.0033,2.8573,1.104;2.1252,3.4962,-1.2724;1.3078,4.0339,.2116;.5426,4.2949,-1.3736;-1.578,-2.3176,-1.4042;-5.7685,-1.0535,.9596;2.172,.736,-1.57;-3.4048,-3.9552,-1.1529;-5.5033,-3.329,.0277;2.6272,-.463,1.9258;4.0326,-.3968,-2.1373;4.424,-2.0417,2.5123;5.8227,-1.9865,-1.5476;6.0368,-2.8203,.7897;.2886,1.8441,-1.6767; 0.4391928 0.1538674 0.1247018 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 NBasis= 586 RedAO= T EigKep= 1.16D-06 NBF= 586 NBsUse= 583 1.00D-06 EigRej= 9.58D-07 NBFU= 583 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= 604 604 604 604 604 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 1 1 -939.792139940112 -939.792139940 1 9.356773330126e+02 -5.458578328739e+03 1.947553455582e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1414826702 LenY= 1414456430 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. PT361.100S Mon Sep 9 14:22:59 2024 -19.16313 -19.11071 -14.36496 -10.29155 -10.24703 -10.24138 -10.23044 -10.18974 -10.18414 -10.18106 -10.18002 -10.17990 -10.17831 -10.17676 -10.17588 -10.17578 -10.17523 -10.17435 -10.17433 -10.17410 -10.17272 -10.16823 -1.08381 -1.05509 -0.95752 -0.87950 -0.85893 -0.82969 -0.79307 -0.77782 -0.75613 -0.75388 -0.73649 -0.72081 -0.67022 -0.64953 -0.62713 -0.61935 -0.60608 -0.59768 -0.57618 -0.55466 -0.53266 -0.52619 -0.51689 -0.51215 -0.49226 -0.46721 -0.46116 -0.45977 -0.44771 -0.44603 -0.44201 -0.43902 -0.42475 -0.42376 -0.41707 -0.41081 -0.40427 -0.39684 -0.38915 -0.38023 -0.37170 -0.37096 -0.36775 -0.35572 -0.35244 -0.34401 -0.33241 -0.32200 -0.31416 -0.29086 -0.27594 -0.26380 -0.24058 -0.23592 -0.21854 -0.04709 -0.03277 -0.02055 -0.01800 -0.00071 0.00667 0.01357 0.01673 0.01906 0.02329 0.02853 0.03178 0.03783 0.03949 0.04484 0.04895 0.05406 0.05475 0.05687 0.06262 0.06414 0.06905 0.07289 0.07658 0.07854 0.08114 0.08568 0.08786 0.09213 0.09826 0.09945 0.10064 0.10665 0.11286 0.11524 0.12083 0.12149 0.12281 0.12971 0.13311 0.13516 0.13965 0.14120 0.14226 0.14747 0.15018 0.15347 0.15515 0.16397 0.16631 0.16694 0.16975 0.17152 0.17479 0.17962 0.18129 0.18391 0.18810 0.19196 0.19374 0.19582 0.19725 0.20030 0.20336 0.20506 0.20681 0.20909 0.21122 0.21381 0.21469 0.21622 0.21952 0.22432 0.22528 0.22811 0.23023 0.23254 0.23336 0.23531 0.23772 0.24111 0.24356 0.25029 0.25208 0.25670 0.25914 0.26277 0.26656 0.27012 0.27257 0.28081 0.28151 0.28371 0.28732 0.29292 0.29389 0.29613 0.30026 0.30050 0.30373 0.30904 0.31143 0.31679 0.32025 0.32224 0.32436 0.32621 0.33036 0.33728 0.34018 0.34482 0.35521 0.35679 0.36317 0.36658 0.36802 0.37314 0.38116 0.38597 0.39641 0.40010 0.40182 0.41860 0.42611 0.43238 0.44497 0.45963 0.46738 0.47872 0.48627 0.48698 0.49303 0.50504 0.51553 0.51879 0.52769 0.53608 0.53682 0.53916 0.54011 0.54596 0.54959 0.55190 0.55412 0.55541 0.56372 0.57079 0.57159 0.57689 0.58318 0.58558 0.59261 0.59735 0.59805 0.60599 0.60921 0.61779 0.62374 0.62684 0.63360 0.63982 0.64898 0.65578 0.65782 0.66458 0.66993 0.67599 0.67700 0.68588 0.69194 0.70146 0.70650 0.70791 0.71109 0.71294 0.71749 0.71994 0.72681 0.72980 0.73456 0.73903 0.74545 0.75111 0.75860 0.76163 0.77618 0.78261 0.78805 0.79292 0.79788 0.80283 0.81478 0.81872 0.82815 0.83095 0.83961 0.84589 0.85084 0.86026 0.86432 0.86787 0.87168 0.87914 0.89613 0.90161 0.90572 0.91551 0.91798 0.92530 0.92805 0.93573 0.94572 0.95664 0.96626 0.97530 0.99365 0.99710 1.00292 1.00675 1.01413 1.01786 1.02327 1.02911 1.03892 1.04994 1.06207 1.06507 1.07198 1.07722 1.08138 1.08840 1.10141 1.10890 1.11316 1.12812 1.12857 1.14070 1.14698 1.16156 1.16324 1.16813 1.18487 1.20150 1.21092 1.23055 1.23774 1.25411 1.28647 1.30109 1.30648 1.32603 1.33535 1.35099 1.36000 1.38089 1.38849 1.41268 1.43859 1.46868 1.48077 1.48815 1.49387 1.49822 1.50419 1.50895 1.51442 1.52156 1.52325 1.52974 1.54265 1.55272 1.55443 1.55727 1.56658 1.56899 1.57101 1.57265 1.58814 1.58944 1.59902 1.60743 1.60997 1.62212 1.62993 1.65083 1.65942 1.66252 1.67011 1.68164 1.68991 1.69984 1.70853 1.72759 1.73627 1.74684 1.74885 1.74978 1.75877 1.76554 1.77518 1.78212 1.80043 1.80382 1.81501 1.82409 1.83293 1.84226 1.85798 1.86496 1.87441 1.88526 1.88996 1.89428 1.90530 1.91410 1.92119 1.92711 1.93021 1.93377 1.94877 1.94984 1.95781 1.96379 1.97018 1.97782 1.98159 1.98875 2.01055 2.01777 2.01910 2.02983 2.03331 2.04349 2.04983 2.07071 2.08239 2.08633 2.09605 2.10625 2.11258 2.11940 2.15536 2.16268 2.16710 2.19833 2.20321 2.22901 2.25215 2.25437 2.26576 2.29497 2.30344 2.35129 2.36693 2.37469 2.38401 2.39830 2.40815 2.41069 2.41767 2.41952 2.42826 2.44957 2.46046 2.46455 2.48531 2.50456 2.51000 2.55330 2.56193 2.57394 2.58712 2.61266 2.62679 2.64075 2.64897 2.65965 2.66791 2.67511 2.69390 2.69954 2.70282 2.70392 2.71198 2.72141 2.72651 2.72984 2.74910 2.75372 2.75863 2.76372 2.76630 2.76916 2.77652 2.78175 2.78789 2.79536 2.79724 2.80603 2.81079 2.81539 2.82766 2.83131 2.83596 2.84848 2.86772 2.87028 2.88966 2.89573 2.90385 2.91753 2.92423 2.93506 2.93669 2.94162 2.96131 2.98689 2.99779 3.01937 3.02951 3.06179 3.07212 3.07490 3.08187 3.10431 3.11695 3.15809 3.16945 3.21250 3.22043 3.22817 3.25617 3.33303 3.34185 3.35179 3.35725 3.36347 3.38671 3.38815 3.41391 3.43906 3.44691 3.47481 3.48623 3.51567 3.53126 3.54031 3.54960 3.61616 3.62135 3.65300 3.66812 3.69452 3.74628 3.81801 3.82619 3.90144 3.94299 3.95396 3.99455 4.03913 4.04343 4.04982 4.06632 4.07902 4.13334 4.15440 4.17431 4.19563 4.21783 4.23896 4.29675 4.42448 4.82708 4.83606 4.84818 4.85242 5.07555 5.08984 5.13011 5.28600 5.43288 5.79794 5.85705 23.56138 23.62517 23.79726 23.81229 23.90279 23.91288 23.94920 23.95325 23.95622 23.97374 23.98319 24.01166 24.06542 24.09857 24.12075 24.12589 24.19162 24.19326 24.19545 35.63236 49.97825 50.04145 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 32 33 34 35 36 37 38 39 O O N C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H -0.039319 -0.384846 0.192850 -0.325697 -0.231416 0.678488 -0.058898 0.253230 0.198141 -0.506389 0.060050 -0.668594 -0.337969 -0.352542 -0.393597 -0.251507 -0.295724 0.743157 -0.434927 -0.439101 -0.304479 -0.094799 0.160002 0.158006 0.159274 0.176277 0.188970 0.176662 0.151205 0.154603 0.326338 0.157741 0.157387 0.173820 0.149426 0.162555 0.161688 0.158582 0.221352 -0.00000 2.4180 -0.5795 -5.5650 6.0952 -113.8098 -122.9228 -126.1650 -0.9603 -14.4405 -6.0516 7.1560 -1.9570 -5.1991 -0.9603 -14.4405 -6.0516 -3.1192 15.8746 -13.3146 3.2906 -38.0945 12.2903 34.7599 2.9750 -15.3187 -24.5703 -7987.0686 -2640.3130 -663.3190 -195.0902 -306.0803 95.0004 9.0525 -33.9161 -36.9772 -1685.9315 -1478.0375 -558.3524 -7.7069 9.6517 -55.6361 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-CIBELES06 ALCAMI 2024-09-09T00:00:00.000 0 Wavefunction naproanilideCONF60 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-939.7921399 RMSD=5.894e-09 Dipole=-0.9231619,-0.0501307,-2.2126579 Quadrupole=5.1058268,-0.1895807,-4.9162461,0.5120851,11.2141948,2.7462661 PG=C01 [X(C19H17N1O2)] 0 0.5095954425 -2.5430095026 0.3897520889 0 -1.3524015008 -0.8660332017 1.5537121343 0 -2.2765223523 -0.4416037299 -0.5050499654 0 -0.7135646961 -2.2884369801 -0.2969010387 0 2.6488323661 0.3827823798 -0.4404067449 0 3.8126644219 0.0254898044 0.3097141798 0 1.5372078274 -1.6386982129 0.3036705459 0 1.5133726337 -0.4737228589 -0.4293299142 0 3.7931743723 -1.1879263737 1.0515064659 0 2.6893730532 -1.9983805414 1.0514130424 0 -1.4665718465 -1.1111309015 0.3590668341 0 -1.5468435262 -3.5588378798 -0.1873154996 0 2.6608830488 1.5958721507 -1.1788783797 0 4.9391124411 0.8871368242 0.2934690146 0 3.7698667646 2.4117705908 -1.1752288963 0 4.9209854734 2.0564646665 -0.4331408854 0 -3.1879294349 0.6093292323 -0.253782593 0 -3.2536914875 1.302909156 0.961568505 0 -4.0480319193 0.9691281748 -1.3024016304 0 -4.1770289717 2.3379009305 1.1107329185 0 -4.9603191926 2.0053068765 -1.1394699674 0 -5.0321591386 2.6969619116 0.0708478621 0 0.6441605478 -0.1754925072 -1.0009114113 0 4.6700911324 -1.4669362067 1.6265082246 0 2.6667964095 -2.9220508972 1.6182157797 0 -2.5003499118 -3.4320772201 -0.7049480293 0 -1.7422001324 -3.7911747196 0.8621329405 0 -1.0079420423 -4.3920270225 -0.6432990853 0 1.778626662 1.8720292277 -1.7476357388 0 5.8179153291 0.6088114403 0.8666337415 0 -2.2642738006 -0.7713491525 -1.4627216944 0 3.7636194511 3.3356961185 -1.7436160601 0 5.7870143504 2.7091958577 -0.4386916248 0 -2.5940666125 1.040511967 1.7736955844 0 -3.9992077623 0.431401974 -2.2441038604 0 -4.2196476266 2.8686935068 2.0556312011 0 -5.617091601 2.2702430342 -1.960746584 0 -5.7444040755 3.5040387056 0.1992818208 0 -0.5042845071 -2.0659216015 -1.3493663348 Gaussian 16 9-Sep-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 111 C1[X(C19H17NO2)] RB3LYP TD-FC 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) geom=check guess=read td=(singlets,nstates=10) 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 0 0 0 0 0 0 0 0 274.2087999999998 AuxInfo=1/0/N:4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;3;1;2;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39/rA:39nO0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.5096,-2.543,.3898;-1.3524,-.866,1.5537;-2.2765,-.4416,-.505;-.7136,-2.2884,-.2969;2.6488,.3828,-.4404;3.8127,.0255,.3097;1.5372,-1.6387,.3037;1.5134,-.4737,-.4293;3.7932,-1.1879,1.0515;2.6894,-1.9984,1.0514;-1.4666,-1.1111,.3591;-1.5468,-3.5588,-.1873;2.6609,1.5959,-1.1789;4.9391,.8871,.2935;3.7699,2.4118,-1.1752;4.921,2.0565,-.4331;-3.1879,.6093,-.2538;-3.2537,1.3029,.9616;-4.048,.9691,-1.3024;-4.177,2.3379,1.1107;-4.9603,2.0053,-1.1395;-5.0322,2.697,.0708;.6442,-.1755,-1.0009;4.6701,-1.4669,1.6265;2.6668,-2.9221,1.6182;-2.5004,-3.4321,-.7049;-1.7422,-3.7912,.8621;-1.0079,-4.392,-.6433;1.7786,1.872,-1.7476;5.8179,.6088,.8666;-2.2643,-.7713,-1.4627;3.7636,3.3357,-1.7436;5.787,2.7092,-.4387;-2.5941,1.0405,1.7737;-3.9992,.4314,-2.2441;-4.2196,2.8687,2.0556;-5.6171,2.2702,-1.9607;-5.7444,3.504,.1993;-.5043,-2.0659,-1.3494; oldchk=opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octa 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=9,14=-4,25=1,30=1,70=32201,72=25,74=-5,116=-2,124=31/1,2,3,8 4/5=1/1 5/5=2,38=6,53=25/2 8/6=1,10=2,108=10/1 9/41=10,42=1,48=1,70=2/14 6/7=2,8=2,9=2,10=2/1 99/5=1,9=1/99 Electronic spectrum naproanilide CONF60 octanol 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 32 33 34 35 36 37 38 39 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 5.6000000 5.6000000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 608 A 586 A 586 928 608 77 77 1635.5918598779 39 39 39 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0352748310 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 2.762985 0.000000 3.602642 2.296223 0.000000 1.425630 2.419941 2.428365 0.000000 3.718300 4.641759 4.994288 4.296710 0.000000 4.184956 5.387045 6.161186 5.119472 1.429981 0.000000 1.371560 3.241829 4.078186 2.418434 2.423993 2.819089 0.000000 2.441395 3.506997 3.790787 2.875756 1.422319 2.466200 1.376599 0.000000 3.613317 5.180036 6.310395 4.831151 2.449990 1.422327 2.419057 2.810776 0.000000 2.342188 4.227346 5.431965 3.671794 2.810179 2.430628 1.419850 2.429024 1.369384 0.000000 2.440585 1.224861 1.360509 1.543815 4.450560 5.400433 3.050260 3.147686 5.305686 4.305628 0.000000 2.365133 3.212504 3.217225 1.523247 5.762302 6.466743 3.665976 4.352175 5.972578 4.681347 2.509232 0.000000 4.921278 5.443756 5.383616 5.220406 1.420237 2.451246 3.731359 2.482303 3.742490 4.230090 5.170012 6.727495 0.000000 5.603195 6.651689 7.380282 6.510420 2.457301 1.418303 4.237086 3.756337 2.488711 3.736578 6.710452 7.878164 2.803648 0.000000 6.134198 6.665489 6.719353 6.554736 2.431764 2.810912 4.855740 3.738209 4.232814 5.057157 6.495013 8.055529 1.376789 2.418412 0.000000 6.425938 7.200275 7.619031 7.116522 2.822046 2.430035 5.064294 4.244254 3.741953 4.860634 7.173712 8.568831 2.424115 1.376814 1.414924 0.000000 4.901333 2.968652 1.413598 3.810694 5.844137 7.047461 5.262253 4.827635 7.325962 6.560973 2.509709 4.480089 6.003139 8.150182 7.246295 8.238985 0.000000 5.411136 2.944461 2.479749 4.575342 6.136119 7.210416 5.660265 5.274080 7.474668 6.799015 3.063396 5.279190 6.296787 8.230508 7.424678 8.326968 1.400877 0.000000 5.997538 4.334931 2.400871 4.768798 6.777524 8.079599 6.369861 5.811479 8.466303 7.729112 3.708354 5.291676 6.739259 9.128104 7.950907 9.076408 1.403151 2.422385 0.000000 6.804965 4.294176 3.734746 5.948111 7.267799 8.356080 7.008366 6.531286 8.715452 8.121227 4.450551 6.585919 7.249136 9.266967 8.269476 9.232368 2.414163 1.394995 2.777300 0.000000 7.276377 5.339934 3.686818 6.097629 7.811560 9.109613 7.588102 6.968398 9.571874 8.907709 4.915696 6.596827 7.632294 10.064908 8.739716 9.906649 2.423749 2.796481 1.390137 2.405738 0.000000 7.633482 5.332395 4.216134 6.606035 8.038311 9.242550 7.874563 7.290227 9.692294 9.090094 5.224754 7.165829 7.871284 10.136631 8.894363 9.986457 2.804421 2.428933 2.416553 1.393389 1.395857 0.000000 2.749034 3.314997 2.974405 2.608368 2.155121 3.434756 2.154168 1.082209 3.892779 3.423135 2.679580 4.112112 2.690088 4.609904 4.061324 4.857492 3.982344 4.607629 4.839186 5.832671 6.015420 6.451377 0.000000 4.471826 6.052834 7.338275 5.775649 3.432067 2.167132 3.405049 3.895872 1.085107 2.129885 6.276276 6.805607 4.613882 2.718644 4.868727 4.088943 8.342353 8.420245 9.514126 9.644394 10.604335 10.672010 4.977879 0.000000 2.511237 4.515011 5.924295 3.936493 3.893607 3.422453 2.156616 3.393691 2.144079 1.083947 4.685042 4.628196 5.313699 4.629070 6.121254 5.837384 7.088924 7.302989 8.292177 8.646536 9.489814 9.656167 4.300519 2.476008 0.000000 3.323941 3.606094 3.005493 2.160328 6.413830 7.269007 4.531599 4.993776 6.908675 5.663348 2.754563 1.092331 7.221026 8.660141 8.584133 9.234403 4.124231 5.075913 4.703497 6.276990 5.983762 6.676604 4.536616 7.791835 5.688288 0.000000 2.617564 3.030953 3.657091 2.158627 6.196749 6.762294 3.962266 4.824118 6.119897 4.784222 2.740745 1.092468 7.250734 8.176180 8.544604 8.959390 4.764434 5.314526 5.715116 6.599679 6.925453 7.317505 4.715804 6.863223 4.557004 1.777494 0.000000 2.605567 4.168710 4.151416 2.152148 6.017638 6.607642 3.867216 4.664324 6.015758 4.719294 3.461121 1.092035 7.042873 8.007157 8.330790 8.762385 5.469701 6.328609 6.198270 7.642753 7.536136 8.182793 4.542741 6.778513 4.558397 1.775552 1.779462 0.000000 5.066699 5.310294 4.831268 5.062127 2.164246 3.432158 4.073248 2.703857 4.610524 4.862531 4.885566 6.556498 1.085414 3.889061 2.141030 3.411207 5.337854 5.743510 5.912987 6.622472 6.767645 7.097478 2.457022 5.558247 5.924610 6.894228 7.160935 6.944273 0.000000 6.191902 7.352597 8.276763 7.239343 3.435481 2.161355 4.867513 4.623904 2.713304 4.076686 7.501972 8.527590 3.889121 1.085485 3.407986 2.142335 9.075273 9.098617 10.107990 10.146342 11.051923 11.077805 5.556131 2.490710 4.791807 9.380415 8.747299 8.595383 4.974533 0.000000 3.776876 3.152673 1.012925 2.462802 5.149346 6.380099 4.280619 3.927734 6.571724 5.689033 2.017596 3.148247 5.471880 7.597602 6.828305 7.790027 2.054494 3.340461 2.497350 4.466401 3.883680 4.694913 3.004547 7.623162 6.199447 2.776585 3.846668 3.919073 4.838767 8.523645 0.000000 7.049760 7.395984 7.230861 7.332737 3.414792 3.895643 5.821760 4.615477 5.317588 6.117072 7.179864 8.840684 2.135871 3.395135 1.084777 2.166397 7.614244 7.790565 8.174180 8.496870 8.845453 9.003665 4.755111 5.936725 7.187790 9.280027 9.375301 9.148563 2.466279 4.297608 7.299467 0.000000 7.491537 8.229410 8.657515 8.200852 3.906455 3.414740 6.125042 5.328703 4.624246 5.828985 8.236858 9.650747 3.400009 2.138901 2.167910 1.084479 9.219178 9.255957 10.025067 10.090626 10.793133 10.831172 5.923383 4.790892 6.758518 10.318262 10.031751 9.830598 4.298995 2.473145 8.830972 2.487862 0.000000 4.938587 2.285835 2.736820 4.348052 5.729123 6.649791 5.138732 4.900743 6.803260 6.137695 2.811047 5.108450 6.053149 7.678762 7.146758 7.897993 2.156214 1.078660 3.403158 2.151397 3.875115 3.404088 4.434324 7.686153 6.588077 5.114344 4.990172 6.153871 5.675530 8.471751 3.723708 7.619680 8.827326 0.000000 6.009461 4.807528 2.598864 4.688771 6.888550 8.228736 6.436487 5.873772 8.614203 7.842282 3.945903 5.115318 6.844524 9.302717 8.088441 9.246094 2.156666 3.404652 1.085512 3.862808 2.149681 3.399816 4.845071 9.682049 8.402307 4.420639 5.707271 5.897094 5.975388 10.299712 2.251036 8.303427 10.208722 4.299785 0.000000 7.377494 4.735104 4.614205 6.665060 7.719195 8.697705 7.518466 7.086205 9.037132 8.510666 5.128037 7.313539 7.708685 9.534918 8.630155 9.508148 3.391543 2.140496 3.861889 1.084615 3.391563 2.151518 6.501242 9.899964 9.008172 7.090592 7.205278 8.385544 7.171992 10.357290 5.426989 8.853526 10.314086 2.462570 4.947394 0.000000 8.138092 6.354151 4.542309 6.898878 8.613910 9.955612 8.461171 7.792182 10.468319 9.812829 5.834556 7.327357 8.342120 10.882459 9.420831 10.650368 3.401939 3.880892 2.142024 3.392985 1.084452 2.156759 6.790153 11.517857 10.411133 6.618728 7.728145 8.207665 7.409497 11.895958 4.554196 9.443520 11.513599 4.959534 2.465598 4.294448 0.000000 8.701470 6.342058 5.300036 7.688193 8.977631 10.171040 8.915184 8.300184 10.663312 10.106005 6.294853 8.225156 8.728647 10.999753 9.674899 10.781742 3.888467 3.410235 3.399780 2.155756 2.157138 1.084048 7.469483 11.627952 10.679714 7.710462 8.347284 9.246181 7.940399 11.937962 5.757821 9.705962 11.576372 4.297949 4.296154 2.484870 2.490820 0.000000 2.068840 3.253752 2.547961 1.095899 4.094448 5.075687 2.661342 2.729928 5.000322 3.995967 2.180909 2.160114 4.843148 6.407030 6.192610 6.875107 3.944518 4.924295 4.666035 6.239775 6.039470 6.723371 2.239212 5.999065 4.426653 2.503185 3.065887 2.482533 4.569219 7.213533 2.187768 6.895499 7.950567 4.875514 4.387672 7.053252 6.731783 7.802668 0.000000 C19H17NO2 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 0 0 0 0 0 0 0 0 274.2087999999998 AuxInfo=1/0/N:4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;3;1;2;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39/rA:39nO0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.798,2.5002,-.0431;1.2034,1.2421,1.3872;2.201,.5748,-.5704;.4562,2.2605,-.677;-2.6164,-.727,-.3671;-3.8231,-.3698,.312;-1.7275,1.4938,.0249;-1.5736,.2309,-.5009;-3.939,.9465,.8383;-2.9228,1.8541,.7013;1.3128,1.2935,.1683;1.155,3.6098,-.7835;-2.4932,-2.0416,-.8901;-4.8564,-1.3327,.4416;-3.5141,-2.9545,-.7487;-4.7078,-2.5994,-.0771;3.2093,-.32,-.1454;3.3239,-.7892,1.1696;4.1193,-.7609,-1.1183;4.3442,-1.6844,1.4913;5.1286,-1.656,-.7828;5.249,-2.1235,.5269;-.669,-.0685,-1.014;-4.8493,1.2268,1.358;-3.0033,2.8573,1.104;2.1252,3.4962,-1.2724;1.3078,4.0339,.2116;.5426,4.2949,-1.3736;-1.578,-2.3176,-1.4042;-5.7685,-1.0535,.9596;2.172,.736,-1.57;-3.4048,-3.9552,-1.1529;-5.5033,-3.329,.0277;2.6272,-.463,1.9258;4.0326,-.3968,-2.1373;4.424,-2.0417,2.5123;5.8227,-1.9865,-1.5476;6.0368,-2.8203,.7897;.2886,1.8441,-1.6767; 0.4391928 0.1538674 0.1247018 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 NBasis= 586 RedAO= T EigKep= 1.16D-06 NBF= 586 NBsUse= 583 1.00D-06 EigRej= 9.58D-07 NBFU= 583 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= 604 604 604 604 604 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 1 1 -939.792139940108 -939.792139940 1 9.356773330126e+02 -5.458578328739e+03 1.947553455582e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1414826702 LenY= 1414456430 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. 1 Singlet-A 4.1032 302.17 0.0524 0.000 75 78 -0.15827 75 81 -0.15150 77 78 0.64754 77 81 -0.16046 -939.641351627 2 Singlet-A 4.4687 277.45 0.0167 0.000 75 78 0.47744 76 78 -0.12449 77 78 0.22864 77 79 0.13201 77 81 0.42029 3 Singlet-A 4.4952 275.82 0.0051 0.000 75 78 -0.11274 77 79 0.68081 4 Singlet-A 4.7040 263.57 0.0510 0.000 75 78 0.11990 76 78 0.69132 5 Singlet-A 4.9394 251.01 0.0115 0.000 74 78 0.10453 74 79 0.33488 76 80 0.54041 77 80 0.24607 6 Singlet-A 4.9824 248.84 0.0915 0.000 76 79 -0.27445 76 80 -0.15609 77 80 0.60693 7 Singlet-A 5.0017 247.89 0.4009 0.000 75 78 -0.15500 75 79 -0.10659 76 79 0.56708 76 80 -0.15059 77 80 0.25955 77 81 0.14174 8 Singlet-A 5.0737 244.37 0.1200 0.000 73 78 0.13988 73 79 0.30077 75 78 0.11341 75 79 0.54398 76 79 0.19707 9 Singlet-A 5.2752 235.03 0.3848 0.000 75 78 -0.22364 75 79 0.16954 76 79 -0.13103 77 81 0.30427 77 82 0.46652 77 83 -0.23944 10 Singlet-A 5.2983 234.01 0.0125 0.000 73 78 0.25377 73 79 0.48775 75 79 -0.36327 77 82 0.10791 PT18676.200S Mon Sep 9 15:02:24 2024 -19.16313 -19.11071 -14.36496 -10.29155 -10.24703 -10.24138 -10.23044 -10.18974 -10.18414 -10.18106 -10.18002 -10.17990 -10.17831 -10.17676 -10.17588 -10.17578 -10.17523 -10.17435 -10.17433 -10.17410 -10.17272 -10.16823 -1.08381 -1.05509 -0.95752 -0.87950 -0.85893 -0.82969 -0.79307 -0.77782 -0.75613 -0.75388 -0.73649 -0.72081 -0.67022 -0.64953 -0.62713 -0.61935 -0.60608 -0.59768 -0.57618 -0.55466 -0.53266 -0.52619 -0.51689 -0.51215 -0.49226 -0.46721 -0.46116 -0.45977 -0.44771 -0.44603 -0.44201 -0.43902 -0.42475 -0.42376 -0.41707 -0.41081 -0.40427 -0.39684 -0.38915 -0.38023 -0.37170 -0.37096 -0.36775 -0.35572 -0.35244 -0.34401 -0.33241 -0.32200 -0.31416 -0.29086 -0.27594 -0.26380 -0.24058 -0.23592 -0.21854 -0.04709 -0.03277 -0.02055 -0.01800 -0.00071 0.00667 0.01357 0.01673 0.01906 0.02329 0.02853 0.03178 0.03783 0.03949 0.04484 0.04895 0.05406 0.05475 0.05687 0.06262 0.06414 0.06905 0.07289 0.07658 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0.58318 0.58558 0.59261 0.59735 0.59805 0.60599 0.60921 0.61779 0.62374 0.62684 0.63360 0.63982 0.64898 0.65578 0.65782 0.66458 0.66993 0.67599 0.67700 0.68588 0.69194 0.70146 0.70650 0.70791 0.71109 0.71294 0.71749 0.71994 0.72681 0.72980 0.73456 0.73903 0.74545 0.75111 0.75860 0.76163 0.77618 0.78261 0.78805 0.79292 0.79788 0.80283 0.81478 0.81872 0.82815 0.83095 0.83961 0.84589 0.85084 0.86026 0.86432 0.86787 0.87168 0.87914 0.89613 0.90161 0.90572 0.91551 0.91798 0.92530 0.92805 0.93573 0.94572 0.95664 0.96626 0.97530 0.99365 0.99710 1.00292 1.00675 1.01413 1.01786 1.02327 1.02911 1.03892 1.04994 1.06207 1.06507 1.07198 1.07722 1.08138 1.08840 1.10141 1.10890 1.11316 1.12812 1.12857 1.14070 1.14698 1.16156 1.16324 1.16813 1.18487 1.20150 1.21092 1.23055 1.23774 1.25411 1.28647 1.30109 1.30648 1.32603 1.33535 1.35099 1.36000 1.38089 1.38849 1.41268 1.43859 1.46868 1.48077 1.48815 1.49387 1.49822 1.50419 1.50895 1.51442 1.52156 1.52325 1.52974 1.54265 1.55272 1.55443 1.55727 1.56658 1.56899 1.57101 1.57265 1.58814 1.58944 1.59902 1.60743 1.60997 1.62212 1.62993 1.65083 1.65942 1.66252 1.67011 1.68164 1.68991 1.69984 1.70853 1.72759 1.73627 1.74684 1.74885 1.74978 1.75877 1.76554 1.77518 1.78212 1.80043 1.80382 1.81501 1.82409 1.83293 1.84226 1.85798 1.86496 1.87441 1.88526 1.88996 1.89428 1.90530 1.91410 1.92119 1.92711 1.93021 1.93377 1.94877 1.94984 1.95781 1.96379 1.97018 1.97782 1.98159 1.98875 2.01055 2.01777 2.01910 2.02983 2.03331 2.04349 2.04983 2.07071 2.08239 2.08633 2.09605 2.10625 2.11258 2.11940 2.15536 2.16268 2.16710 2.19833 2.20321 2.22901 2.25215 2.25437 2.26576 2.29497 2.30344 2.35129 2.36693 2.37469 2.38401 2.39830 2.40815 2.41069 2.41767 2.41952 2.42826 2.44957 2.46046 2.46455 2.48531 2.50456 2.51000 2.55330 2.56193 2.57394 2.58712 2.61266 2.62679 2.64075 2.64897 2.65965 2.66791 2.67511 2.69390 2.69954 2.70282 2.70392 2.71198 2.72141 2.72651 2.72984 2.74910 2.75372 2.75863 2.76372 2.76630 2.76916 2.77652 2.78175 2.78789 2.79536 2.79724 2.80603 2.81079 2.81539 2.82766 2.83131 2.83596 2.84848 2.86772 2.87028 2.88966 2.89573 2.90385 2.91753 2.92423 2.93506 2.93669 2.94162 2.96131 2.98689 2.99779 3.01937 3.02951 3.06179 3.07212 3.07490 3.08187 3.10431 3.11695 3.15809 3.16945 3.21250 3.22043 3.22817 3.25617 3.33303 3.34185 3.35179 3.35725 3.36347 3.38671 3.38815 3.41391 3.43906 3.44691 3.47481 3.48623 3.51567 3.53126 3.54031 3.54960 3.61616 3.62135 3.65300 3.66812 3.69452 3.74628 3.81801 3.82619 3.90144 3.94299 3.95396 3.99455 4.03913 4.04343 4.04982 4.06632 4.07902 4.13334 4.15440 4.17431 4.19563 4.21783 4.23896 4.29675 4.42448 4.82708 4.83606 4.84818 4.85242 5.07555 5.08984 5.13011 5.28600 5.43288 5.79794 5.85705 23.56138 23.62517 23.79726 23.81229 23.90279 23.91288 23.94920 23.95325 23.95622 23.97374 23.98319 24.01166 24.06542 24.09857 24.12075 24.12589 24.19162 24.19326 24.19545 35.63236 49.97825 50.04145 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 32 33 34 35 36 37 38 39 O O N C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H -0.039319 -0.384846 0.192850 -0.325697 -0.231416 0.678488 -0.058898 0.253230 0.198141 -0.506389 0.060050 -0.668594 -0.337969 -0.352542 -0.393597 -0.251507 -0.295724 0.743157 -0.434927 -0.439101 -0.304479 -0.094799 0.160002 0.158006 0.159274 0.176277 0.188970 0.176662 0.151205 0.154603 0.326338 0.157741 0.157387 0.173820 0.149426 0.162555 0.161688 0.158582 0.221352 -0.00000 2.4180 -0.5795 -5.5650 6.0952 -113.8098 -122.9228 -126.1650 -0.9603 -14.4405 -6.0516 7.1560 -1.9570 -5.1991 -0.9603 -14.4405 -6.0516 -3.1192 15.8746 -13.3146 3.2906 -38.0945 12.2903 34.7599 2.9750 -15.3187 -24.5703 -7987.0686 -2640.3130 -663.3190 -195.0902 -306.0803 95.0004 9.0525 -33.9161 -36.9772 -1685.9315 -1478.0375 -558.3524 -7.7069 9.6517 -55.6361 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-CIBELES06 ALCAMI 2024-09-09T00:00:00.000 0 Electronic spectrum naproanilide CONF60 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-939.7921399 RMSD=5.039e-09 PG=C01 [X(C19H17N1O2)] 0 0.5095954425 -2.5430095026 0.3897520889 0 -1.3524015008 -0.8660332017 1.5537121343 0 -2.2765223523 -0.4416037299 -0.5050499654 0 -0.7135646961 -2.2884369801 -0.2969010387 0 2.6488323661 0.3827823798 -0.4404067449 0 3.8126644219 0.0254898044 0.3097141798 0 1.5372078274 -1.6386982129 0.3036705459 0 1.5133726337 -0.4737228589 -0.4293299142 0 3.7931743723 -1.1879263737 1.0515064659 0 2.6893730532 -1.9983805414 1.0514130424 0 -1.4665718465 -1.1111309015 0.3590668341 0 -1.5468435262 -3.5588378798 -0.1873154996 0 2.6608830488 1.5958721507 -1.1788783797 0 4.9391124411 0.8871368242 0.2934690146 0 3.7698667646 2.4117705908 -1.1752288963 0 4.9209854734 2.0564646665 -0.4331408854 0 -3.1879294349 0.6093292323 -0.253782593 0 -3.2536914875 1.302909156 0.961568505 0 -4.0480319193 0.9691281748 -1.3024016304 0 -4.1770289717 2.3379009305 1.1107329185 0 -4.9603191926 2.0053068765 -1.1394699674 0 -5.0321591386 2.6969619116 0.0708478621 0 0.6441605478 -0.1754925072 -1.0009114113 0 4.6700911324 -1.4669362067 1.6265082246 0 2.6667964095 -2.9220508972 1.6182157797 0 -2.5003499118 -3.4320772201 -0.7049480293 0 -1.7422001324 -3.7911747196 0.8621329405 0 -1.0079420423 -4.3920270225 -0.6432990853 0 1.778626662 1.8720292277 -1.7476357388 0 5.8179153291 0.6088114403 0.8666337415 0 -2.2642738006 -0.7713491525 -1.4627216944 0 3.7636194511 3.3356961185 -1.7436160601 0 5.7870143504 2.7091958577 -0.4386916248 0 -2.5940666125 1.040511967 1.7736955844 0 -3.9992077623 0.431401974 -2.2441038604 0 -4.2196476266 2.8686935068 2.0556312011 0 -5.617091601 2.2702430342 -1.960746584 0 -5.7444040755 3.5040387056 0.1992818208 0 -0.5042845071 -2.0659216015 -1.3493663348 Gaussian 16 9-Sep-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 111 C1[X(C19H17NO2)] RB3LYP 6-311+G(3df,2p) SP #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) geom=check guess=read 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 0 0 0 0 0 0 0 0 274.2087999999998 AuxInfo=1/0/N:4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;3;1;2;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39/rA:39nO0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.5096,-2.543,.3898;-1.3524,-.866,1.5537;-2.2765,-.4416,-.505;-.7136,-2.2884,-.2969;2.6488,.3828,-.4404;3.8127,.0255,.3097;1.5372,-1.6387,.3037;1.5134,-.4737,-.4293;3.7932,-1.1879,1.0515;2.6894,-1.9984,1.0514;-1.4666,-1.1111,.3591;-1.5468,-3.5588,-.1873;2.6609,1.5959,-1.1789;4.9391,.8871,.2935;3.7699,2.4118,-1.1752;4.921,2.0565,-.4331;-3.1879,.6093,-.2538;-3.2537,1.3029,.9616;-4.048,.9691,-1.3024;-4.177,2.3379,1.1107;-4.9603,2.0053,-1.1395;-5.0322,2.697,.0708;.6442,-.1755,-1.0009;4.6701,-1.4669,1.6265;2.6668,-2.9221,1.6182;-2.5004,-3.4321,-.7049;-1.7422,-3.7912,.8621;-1.0079,-4.392,-.6433;1.7786,1.872,-1.7476;5.8179,.6088,.8666;-2.2643,-.7713,-1.4627;3.7636,3.3357,-1.7436;5.787,2.7092,-.4387;-2.5941,1.0405,1.7737;-3.9992,.4314,-2.2441;-4.2196,2.8687,2.0556;-5.6171,2.2702,-1.9607;-5.7444,3.504,.1993;-.5043,-2.0659,-1.3494; oldchk=opt-b3lyp-pople.chk #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-O 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=216,11=2,14=-4,25=1,30=1,70=32201,72=25,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6,53=25/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 Single Point naproanilide CONF60 octanol 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 32 33 34 35 36 37 38 39 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 5.6000000 5.6000000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(3df,2p) (5D, 7F) 0.10000e-02 0.10000e-05 F 1143 A 1011 A 1011 1463 1143 77 77 1635.5918598779 39 39 39 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0352748310 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 2.762985 0.000000 3.602642 2.296223 0.000000 1.425630 2.419941 2.428365 0.000000 3.718300 4.641759 4.994288 4.296710 0.000000 4.184956 5.387045 6.161186 5.119472 1.429981 0.000000 1.371560 3.241829 4.078186 2.418434 2.423993 2.819089 0.000000 2.441395 3.506997 3.790787 2.875756 1.422319 2.466200 1.376599 0.000000 3.613317 5.180036 6.310395 4.831151 2.449990 1.422327 2.419057 2.810776 0.000000 2.342188 4.227346 5.431965 3.671794 2.810179 2.430628 1.419850 2.429024 1.369384 0.000000 2.440585 1.224861 1.360509 1.543815 4.450560 5.400433 3.050260 3.147686 5.305686 4.305628 0.000000 2.365133 3.212504 3.217225 1.523247 5.762302 6.466743 3.665976 4.352175 5.972578 4.681347 2.509232 0.000000 4.921278 5.443756 5.383616 5.220406 1.420237 2.451246 3.731359 2.482303 3.742490 4.230090 5.170012 6.727495 0.000000 5.603195 6.651689 7.380282 6.510420 2.457301 1.418303 4.237086 3.756337 2.488711 3.736578 6.710452 7.878164 2.803648 0.000000 6.134198 6.665489 6.719353 6.554736 2.431764 2.810912 4.855740 3.738209 4.232814 5.057157 6.495013 8.055529 1.376789 2.418412 0.000000 6.425938 7.200275 7.619031 7.116522 2.822046 2.430035 5.064294 4.244254 3.741953 4.860634 7.173712 8.568831 2.424115 1.376814 1.414924 0.000000 4.901333 2.968652 1.413598 3.810694 5.844137 7.047461 5.262253 4.827635 7.325962 6.560973 2.509709 4.480089 6.003139 8.150182 7.246295 8.238985 0.000000 5.411136 2.944461 2.479749 4.575342 6.136119 7.210416 5.660265 5.274080 7.474668 6.799015 3.063396 5.279190 6.296787 8.230508 7.424678 8.326968 1.400877 0.000000 5.997538 4.334931 2.400871 4.768798 6.777524 8.079599 6.369861 5.811479 8.466303 7.729112 3.708354 5.291676 6.739259 9.128104 7.950907 9.076408 1.403151 2.422385 0.000000 6.804965 4.294176 3.734746 5.948111 7.267799 8.356080 7.008366 6.531286 8.715452 8.121227 4.450551 6.585919 7.249136 9.266967 8.269476 9.232368 2.414163 1.394995 2.777300 0.000000 7.276377 5.339934 3.686818 6.097629 7.811560 9.109613 7.588102 6.968398 9.571874 8.907709 4.915696 6.596827 7.632294 10.064908 8.739716 9.906649 2.423749 2.796481 1.390137 2.405738 0.000000 7.633482 5.332395 4.216134 6.606035 8.038311 9.242550 7.874563 7.290227 9.692294 9.090094 5.224754 7.165829 7.871284 10.136631 8.894363 9.986457 2.804421 2.428933 2.416553 1.393389 1.395857 0.000000 2.749034 3.314997 2.974405 2.608368 2.155121 3.434756 2.154168 1.082209 3.892779 3.423135 2.679580 4.112112 2.690088 4.609904 4.061324 4.857492 3.982344 4.607629 4.839186 5.832671 6.015420 6.451377 0.000000 4.471826 6.052834 7.338275 5.775649 3.432067 2.167132 3.405049 3.895872 1.085107 2.129885 6.276276 6.805607 4.613882 2.718644 4.868727 4.088943 8.342353 8.420245 9.514126 9.644394 10.604335 10.672010 4.977879 0.000000 2.511237 4.515011 5.924295 3.936493 3.893607 3.422453 2.156616 3.393691 2.144079 1.083947 4.685042 4.628196 5.313699 4.629070 6.121254 5.837384 7.088924 7.302989 8.292177 8.646536 9.489814 9.656167 4.300519 2.476008 0.000000 3.323941 3.606094 3.005493 2.160328 6.413830 7.269007 4.531599 4.993776 6.908675 5.663348 2.754563 1.092331 7.221026 8.660141 8.584133 9.234403 4.124231 5.075913 4.703497 6.276990 5.983762 6.676604 4.536616 7.791835 5.688288 0.000000 2.617564 3.030953 3.657091 2.158627 6.196749 6.762294 3.962266 4.824118 6.119897 4.784222 2.740745 1.092468 7.250734 8.176180 8.544604 8.959390 4.764434 5.314526 5.715116 6.599679 6.925453 7.317505 4.715804 6.863223 4.557004 1.777494 0.000000 2.605567 4.168710 4.151416 2.152148 6.017638 6.607642 3.867216 4.664324 6.015758 4.719294 3.461121 1.092035 7.042873 8.007157 8.330790 8.762385 5.469701 6.328609 6.198270 7.642753 7.536136 8.182793 4.542741 6.778513 4.558397 1.775552 1.779462 0.000000 5.066699 5.310294 4.831268 5.062127 2.164246 3.432158 4.073248 2.703857 4.610524 4.862531 4.885566 6.556498 1.085414 3.889061 2.141030 3.411207 5.337854 5.743510 5.912987 6.622472 6.767645 7.097478 2.457022 5.558247 5.924610 6.894228 7.160935 6.944273 0.000000 6.191902 7.352597 8.276763 7.239343 3.435481 2.161355 4.867513 4.623904 2.713304 4.076686 7.501972 8.527590 3.889121 1.085485 3.407986 2.142335 9.075273 9.098617 10.107990 10.146342 11.051923 11.077805 5.556131 2.490710 4.791807 9.380415 8.747299 8.595383 4.974533 0.000000 3.776876 3.152673 1.012925 2.462802 5.149346 6.380099 4.280619 3.927734 6.571724 5.689033 2.017596 3.148247 5.471880 7.597602 6.828305 7.790027 2.054494 3.340461 2.497350 4.466401 3.883680 4.694913 3.004547 7.623162 6.199447 2.776585 3.846668 3.919073 4.838767 8.523645 0.000000 7.049760 7.395984 7.230861 7.332737 3.414792 3.895643 5.821760 4.615477 5.317588 6.117072 7.179864 8.840684 2.135871 3.395135 1.084777 2.166397 7.614244 7.790565 8.174180 8.496870 8.845453 9.003665 4.755111 5.936725 7.187790 9.280027 9.375301 9.148563 2.466279 4.297608 7.299467 0.000000 7.491537 8.229410 8.657515 8.200852 3.906455 3.414740 6.125042 5.328703 4.624246 5.828985 8.236858 9.650747 3.400009 2.138901 2.167910 1.084479 9.219178 9.255957 10.025067 10.090626 10.793133 10.831172 5.923383 4.790892 6.758518 10.318262 10.031751 9.830598 4.298995 2.473145 8.830972 2.487862 0.000000 4.938587 2.285835 2.736820 4.348052 5.729123 6.649791 5.138732 4.900743 6.803260 6.137695 2.811047 5.108450 6.053149 7.678762 7.146758 7.897993 2.156214 1.078660 3.403158 2.151397 3.875115 3.404088 4.434324 7.686153 6.588077 5.114344 4.990172 6.153871 5.675530 8.471751 3.723708 7.619680 8.827326 0.000000 6.009461 4.807528 2.598864 4.688771 6.888550 8.228736 6.436487 5.873772 8.614203 7.842282 3.945903 5.115318 6.844524 9.302717 8.088441 9.246094 2.156666 3.404652 1.085512 3.862808 2.149681 3.399816 4.845071 9.682049 8.402307 4.420639 5.707271 5.897094 5.975388 10.299712 2.251036 8.303427 10.208722 4.299785 0.000000 7.377494 4.735104 4.614205 6.665060 7.719195 8.697705 7.518466 7.086205 9.037132 8.510666 5.128037 7.313539 7.708685 9.534918 8.630155 9.508148 3.391543 2.140496 3.861889 1.084615 3.391563 2.151518 6.501242 9.899964 9.008172 7.090592 7.205278 8.385544 7.171992 10.357290 5.426989 8.853526 10.314086 2.462570 4.947394 0.000000 8.138092 6.354151 4.542309 6.898878 8.613910 9.955612 8.461171 7.792182 10.468319 9.812829 5.834556 7.327357 8.342120 10.882459 9.420831 10.650368 3.401939 3.880892 2.142024 3.392985 1.084452 2.156759 6.790153 11.517857 10.411133 6.618728 7.728145 8.207665 7.409497 11.895958 4.554196 9.443520 11.513599 4.959534 2.465598 4.294448 0.000000 8.701470 6.342058 5.300036 7.688193 8.977631 10.171040 8.915184 8.300184 10.663312 10.106005 6.294853 8.225156 8.728647 10.999753 9.674899 10.781742 3.888467 3.410235 3.399780 2.155756 2.157138 1.084048 7.469483 11.627952 10.679714 7.710462 8.347284 9.246181 7.940399 11.937962 5.757821 9.705962 11.576372 4.297949 4.296154 2.484870 2.490820 0.000000 2.068840 3.253752 2.547961 1.095899 4.094448 5.075687 2.661342 2.729928 5.000322 3.995967 2.180909 2.160114 4.843148 6.407030 6.192610 6.875107 3.944518 4.924295 4.666035 6.239775 6.039470 6.723371 2.239212 5.999065 4.426653 2.503185 3.065887 2.482533 4.569219 7.213533 2.187768 6.895499 7.950567 4.875514 4.387672 7.053252 6.731783 7.802668 0.000000 C19H17NO2 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 0 0 0 0 0 0 0 0 274.2087999999998 AuxInfo=1/0/N:4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;3;1;2;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39/rA:39nO0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.798,2.5002,-.0431;1.2034,1.2421,1.3872;2.201,.5748,-.5704;.4562,2.2605,-.677;-2.6164,-.727,-.3671;-3.8231,-.3698,.312;-1.7275,1.4938,.0249;-1.5736,.2309,-.5009;-3.939,.9465,.8383;-2.9228,1.8541,.7013;1.3128,1.2935,.1683;1.155,3.6098,-.7835;-2.4932,-2.0416,-.8901;-4.8564,-1.3327,.4416;-3.5141,-2.9545,-.7487;-4.7078,-2.5994,-.0771;3.2093,-.32,-.1454;3.3239,-.7892,1.1696;4.1193,-.7609,-1.1183;4.3442,-1.6844,1.4913;5.1286,-1.656,-.7828;5.249,-2.1235,.5269;-.669,-.0685,-1.014;-4.8493,1.2268,1.358;-3.0033,2.8573,1.104;2.1252,3.4962,-1.2724;1.3078,4.0339,.2116;.5426,4.2949,-1.3736;-1.578,-2.3176,-1.4042;-5.7685,-1.0535,.9596;2.172,.736,-1.57;-3.4048,-3.9552,-1.1529;-5.5033,-3.329,.0277;2.6272,-.463,1.9258;4.0326,-.3968,-2.1373;4.424,-2.0417,2.5123;5.8227,-1.9865,-1.5476;6.0368,-2.8203,.7897;.2886,1.8441,-1.6767; 0.4391928 0.1538674 0.1247018 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 NBasis= 1011 RedAO= T EigKep= 1.05D-06 NBF= 1011 NBsUse= 1006 1.00D-06 EigRej= 8.88D-07 NBFU= 1006 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= 1125 1125 1125 1125 1125 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 1 1 -939.797284951595 -939.857249966001 -0.059965014405 -939.857298056685 -0.000048090684 -939.857478640808 -0.000180584123 -939.857492456604 -0.000013815795 -939.857496851357 -0.000004394754 -939.857497026491 -0.000000175134 -939.857497046391 -0.000000019900 -939.857497047203 -0.000000000812 -939.857497047280 -0.000000000078 -939.857497047480 -0.000000000200 -939.857497047 11 9.353734564467e+02 -5.458607774649e+03 1.947821420950e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1412945134 LenY= 1411637542 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. 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2.92279 2.92910 2.93590 2.94691 2.95333 2.95752 2.96730 2.97336 2.98388 2.98634 3.01344 3.01516 3.02862 3.03395 3.04691 3.04729 3.05607 3.06060 3.06684 3.07496 3.10095 3.10784 3.12057 3.12968 3.14025 3.14373 3.15275 3.16770 3.17643 3.18046 3.19231 3.19787 3.20453 3.21744 3.23030 3.24040 3.24513 3.25018 3.25322 3.26124 3.26610 3.27464 3.27683 3.28530 3.29167 3.29485 3.30508 3.32741 3.33542 3.34158 3.34614 3.35029 3.35962 3.36565 3.37146 3.37370 3.37736 3.38812 3.39489 3.40057 3.40698 3.41172 3.41286 3.41941 3.42689 3.43274 3.44599 3.46112 3.46583 3.48051 3.49078 3.50902 3.51526 3.52637 3.53164 3.54045 3.54888 3.55325 3.57172 3.57871 3.58256 3.58856 3.59067 3.60947 3.61613 3.62035 3.62392 3.64591 3.64833 3.66582 3.67080 3.68025 3.69112 3.70249 3.71012 3.72011 3.72573 3.73149 3.74132 3.74753 3.75924 3.76561 3.76911 3.77912 3.78114 3.78795 3.79827 3.80058 3.81121 3.81508 3.82072 3.83700 3.85033 3.86577 3.87786 3.90335 3.91399 3.93204 3.93873 3.95299 3.96046 3.97489 3.98873 4.01992 4.02440 4.04864 4.06526 4.09518 4.10342 4.10846 4.13929 4.15681 4.16520 4.17119 4.17628 4.18164 4.18486 4.18913 4.19848 4.20504 4.21844 4.24586 4.24608 4.25525 4.25785 4.27155 4.28002 4.28617 4.29489 4.30695 4.31650 4.32223 4.33036 4.33180 4.33528 4.34588 4.35689 4.35984 4.37080 4.37799 4.37898 4.39294 4.41516 4.41836 4.41936 4.43774 4.45677 4.46277 4.47016 4.47778 4.47897 4.48293 4.48463 4.49275 4.52540 4.53697 4.53790 4.54365 4.54797 4.55700 4.56034 4.56424 4.57129 4.58576 4.59289 4.61239 4.63406 4.65197 4.66715 4.67026 4.67918 4.69972 4.70641 4.71001 4.71888 4.73471 4.75424 4.76470 4.79308 4.79815 4.80863 4.81307 4.83812 4.86787 4.87634 4.88559 4.90992 4.92605 4.93293 4.96144 5.00045 5.01693 5.02290 5.04287 5.06727 5.14620 5.15101 5.20954 5.22803 5.24479 5.28286 5.32811 5.33255 5.34775 5.38008 5.45262 5.46398 5.48421 5.48929 5.52808 5.55869 5.58200 5.61694 5.64106 5.66387 5.68052 5.71630 5.74728 5.79032 5.80580 5.83651 5.86493 5.89946 5.91516 5.91970 5.94035 5.95364 5.96081 5.98095 5.99314 6.01852 6.05420 6.09033 6.14346 6.17308 6.19306 6.25707 6.31822 6.38508 6.41271 6.56627 6.58442 6.65541 6.68497 6.82505 6.88376 6.97574 7.08393 7.08596 7.08733 7.11343 7.12439 7.12933 7.13941 7.14558 7.15106 7.15763 7.17860 7.19784 7.22844 7.23642 7.25613 7.26115 7.28369 7.29717 7.30573 7.31037 7.32083 7.33028 7.33617 7.34986 7.35443 7.36745 7.37228 7.37935 7.39657 7.42100 7.44273 7.45008 7.46755 7.47441 7.48896 7.50251 7.51777 7.52091 7.52334 7.53871 7.55708 7.57522 7.59113 7.59876 7.60861 7.62329 7.62402 7.64100 7.65448 7.66706 7.68758 7.75764 7.77894 7.83431 7.86000 7.86251 7.87081 7.88018 7.90738 7.93202 7.93430 7.94793 7.96164 7.97399 7.98026 7.98470 8.00066 8.01824 8.03288 8.06253 8.08769 8.11274 8.15226 8.19627 8.22548 8.24304 8.26740 8.28096 8.29445 8.31660 8.37681 8.39981 8.44386 8.44723 8.47127 8.49262 8.50187 8.52021 8.57033 8.59649 8.69279 8.70730 9.32951 9.38172 9.43692 10.35441 10.64287 10.84016 11.24219 11.40262 14.42671 14.45643 14.49837 14.51960 14.59421 14.69094 14.85277 15.07398 15.11158 15.16281 23.96610 23.99665 24.31649 24.44372 24.49814 24.83038 24.93307 24.94364 24.98557 25.12791 25.15233 25.28380 25.36677 25.41034 25.44511 25.47820 25.68834 25.79490 25.82412 36.15892 50.29975 50.47314 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 32 33 34 35 36 37 38 39 O O N C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H -0.715515 -0.842404 -0.658060 0.410050 0.664305 0.190021 0.564773 -0.484804 -0.136427 -0.264121 0.660856 -0.530813 -0.257257 -0.169707 -0.430239 -0.423773 0.477165 0.240097 -0.594641 -0.164042 -0.121667 -0.267053 0.171144 0.149666 0.149837 0.170812 0.175722 0.157066 0.150721 0.146964 0.295403 0.149536 0.151016 0.181513 0.146483 0.151259 0.152648 0.153598 0.199869 -0.00000 2.3987 -0.4417 -5.4880 6.0056 -114.3894 -122.5978 -126.0154 -0.9869 -14.1439 -5.9962 6.6115 -1.5969 -5.0146 -0.9869 -14.1439 -5.9962 -1.2927 17.8927 -13.1158 3.2939 -35.6271 11.4279 33.7999 3.2918 -14.9734 -23.8737 -8009.5402 -2637.1794 -663.4574 -189.0835 -296.9101 91.6838 8.2667 -33.1367 -36.2385 -1691.7843 -1478.8336 -558.2600 -7.6201 9.2162 -54.1068 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-CIBELES06 ALCAMI 2024-09-09T00:00:00.000 0 Single Point naproanilide CONF60 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-939.857497 RMSD=5.207e-09 Dipole=-0.9211488,-0.0989314,-2.1735711 Quadrupole=4.7039281,0.0653306,-4.7692587,0.5227843,10.9855823,2.7077231 PG=C01 [X(C19H17N1O2)] 0 0.5095954425 -2.5430095026 0.3897520889 0 -1.3524015008 -0.8660332017 1.5537121343 0 -2.2765223523 -0.4416037299 -0.5050499654 0 -0.7135646961 -2.2884369801 -0.2969010387 0 2.6488323661 0.3827823798 -0.4404067449 0 3.8126644219 0.0254898044 0.3097141798 0 1.5372078274 -1.6386982129 0.3036705459 0 1.5133726337 -0.4737228589 -0.4293299142 0 3.7931743723 -1.1879263737 1.0515064659 0 2.6893730532 -1.9983805414 1.0514130424 0 -1.4665718465 -1.1111309015 0.3590668341 0 -1.5468435262 -3.5588378798 -0.1873154996 0 2.6608830488 1.5958721507 -1.1788783797 0 4.9391124411 0.8871368242 0.2934690146 0 3.7698667646 2.4117705908 -1.1752288963 0 4.9209854734 2.0564646665 -0.4331408854 0 -3.1879294349 0.6093292323 -0.253782593 0 -3.2536914875 1.302909156 0.961568505 0 -4.0480319193 0.9691281748 -1.3024016304 0 -4.1770289717 2.3379009305 1.1107329185 0 -4.9603191926 2.0053068765 -1.1394699674 0 -5.0321591386 2.6969619116 0.0708478621 0 0.6441605478 -0.1754925072 -1.0009114113 0 4.6700911324 -1.4669362067 1.6265082246 0 2.6667964095 -2.9220508972 1.6182157797 0 -2.5003499118 -3.4320772201 -0.7049480293 0 -1.7422001324 -3.7911747196 0.8621329405 0 -1.0079420423 -4.3920270225 -0.6432990853 0 1.778626662 1.8720292277 -1.7476357388 0 5.8179153291 0.6088114403 0.8666337415 0 -2.2642738006 -0.7713491525 -1.4627216944 0 3.7636194511 3.3356961185 -1.7436160601 0 5.7870143504 2.7091958577 -0.4386916248 0 -2.5940666125 1.040511967 1.7736955844 0 -3.9992077623 0.431401974 -2.2441038604 0 -4.2196476266 2.8686935068 2.0556312011 0 -5.617091601 2.2702430342 -1.960746584 0 -5.7444040755 3.5040387056 0.1992818208 0 -0.5042845071 -2.0659216015 -1.3493663348