Gaussian 16 GINC-AMD22 ALLEDOS opt freq ES64L-G16RevA.03 28-Apr-2025 Gaussian 16 25-Dec-2016 ES64L-G16RevA.03 84 84 C1[X(C15H11F3O)] C1[X(C15H11F3O)] RM06 Gen FOpt #p optFREQ gen SCRFDef=AsymmetricIEFPCM scrf=(smd,solvent=mesitylene) m06 scf=xqc temperature=403.15 253.15510959999995 0 1 AuxInfo=1/0/N:25,23,24,21,22,2,6,3,5,17,1,20,4,15,7,8,9,10,16/E:(2,3)(4,5)(6,7)(8,9)(16,17,18)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3,19.1/rA:30nC3C3C3C3C3C3CFFFHHHHC3O1CHHC3C3C3C3C3C3HHHHH/rB:s1;s2;s3;s4;s1s5;s4;s7;s7;s7;s6;s5;s3;s2;;s15;s1s15;s17;s17;s15;s20;s20;s21;s22;s23s24;s21;s22;s23;s24;s25;/rC:1.3248,-.3655,.5327;1.0951,.4002,1.7186;.7993,1.7423,1.6653;.7225,2.4054,.4199;.9214,1.7085,-.7516;1.2009,.3179,-.7184;.3324,3.8409,.4077;.3975,4.3877,-.8145;-.9342,4.0126,.8372;1.1002,4.5843,1.2189;1.563,-.1585,-1.632;.8826,2.2191,-1.7121;.6346,2.3046,2.5836;1.2085,-.096,2.6824;3.5075,-1.4095,1.1144;3.7539,-1.3472,2.3071;2.0779,-1.677,.6641;1.6198,-2.2871,1.4544;2.0307,-2.2414,-.2749;4.5731,-1.1632,.1021;5.8292,-.7552,.5674;4.3796,-1.3264,-1.2734;6.8656,-.5104,-.3202;5.4195,-1.084,-2.1639;6.6615,-.6746,-1.6892;5.9657,-.6344,1.6402;3.4164,-1.6518,-1.6617;7.8371,-.19,.0525;5.2588,-1.2166,-3.2324;7.4746,-.4837,-2.388; g16 /prod/nvhpc-24.5/gaussian/16a3/g16/l1.exe "/scratch/uabbnc/alledos/192607/Gau-9537.inp" -scrdir="/scratch/uabbnc/alledos/192607/" nprocshared=32 mem=96GB #p opt FREQ gen SCRFDef=AsymmetricIEFPCM scrf=(smd,solvent=mesitylene) 1/18=20,19=15,26=3,38=1,112=403150,158=3/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=7,11=2,25=1,30=1,70=32201,71=1,72=130,74=-54,158=3/1,2,3 4//1 5/5=2,8=3,13=1,38=5,53=130/2,8 6/7=2,8=2,9=2,10=2,28=1/1 7//1,2,3,16 1/18=20,19=15,26=3,158=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=7,6=1,11=2,25=1,30=1,70=32205,71=1,72=130,74=-54,82=7,158=3/1,2,3 4/5=5,16=3,69=1/1 5/5=2,8=3,13=1,38=5,53=130/2,8 7//1,2,3,16 1/18=20,19=15,26=3,158=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 opt freq 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 12 12 12 12 12 12 12 19 19 19 1 1 1 1 12 16 12 1 1 12 12 12 12 12 12 1 1 1 1 1 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 18.9984032 18.9984032 18.9984032 1.0078250 1.0078250 1.0078250 1.0078250 12.0000000 15.9949146 12.0000000 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 1 1 1 1 1 1 1 0 0 0 1 1 0 0 0 0 0 0 1 1 1 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /prod/nvhpc-24.5/gaussian/16a3/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 1 1 1 2 2 3 3 4 4 5 5 6 7 7 7 15 15 15 17 17 20 20 21 21 22 22 23 23 24 24 25 2 6 17 3 14 4 13 5 7 6 12 11 8 9 10 16 17 20 18 19 21 22 23 26 24 27 25 28 25 29 30 1.4302 1.4309 1.5181 1.3753 1.09 1.413 1.0893 1.3775 1.4876 1.4188 1.0885 1.0921 1.3405 1.3484 1.3417 1.2195 1.5226 1.4903 1.0985 1.0966 1.4002 1.3986 1.3863 1.0882 1.3903 1.0883 1.3939 1.0887 1.3912 1.0886 1.089 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 2 2 6 1 1 3 2 2 4 3 3 5 4 4 6 1 1 5 4 4 4 8 8 9 16 16 17 1 1 1 15 15 18 15 15 21 20 20 23 20 20 24 21 21 25 22 22 25 23 23 24 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 7 7 7 15 15 15 17 17 17 17 17 17 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 6 17 17 3 14 14 4 13 13 5 7 7 6 12 12 5 11 11 8 9 10 9 10 10 17 20 20 15 18 19 18 19 19 21 22 22 23 26 26 24 27 27 25 28 28 25 29 29 24 30 30 117.0872 118.0667 122.0883 121.6601 118.2134 120.0587 120.2493 120.2377 119.5087 120.2858 118.3118 121.2712 120.2889 120.5331 119.1704 120.3731 119.631 118.2431 112.8527 111.5062 112.3105 106.5032 107.3019 105.928 119.2088 120.7598 119.9668 109.8511 109.5852 110.4375 106.0396 112.5894 108.2022 117.6381 123.3568 119.0041 120.6228 118.1903 121.1867 120.405 120.545 119.0484 119.9036 119.9969 120.0996 120.03 119.8052 120.1647 120.0339 120.015 119.951 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 6 6 17 17 2 2 17 17 2 2 2 6 6 6 1 1 14 14 2 2 13 13 3 3 7 7 3 3 3 5 5 5 4 4 12 12 16 16 16 20 20 20 16 16 17 17 15 15 22 22 15 15 21 21 20 20 26 26 20 20 27 27 21 21 28 28 22 22 29 29 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 4 4 4 4 4 4 4 4 4 4 5 5 5 5 15 15 15 15 15 15 15 15 15 15 20 20 20 20 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 2 2 2 2 6 6 6 6 17 17 17 17 17 17 3 3 3 3 4 4 4 4 5 5 5 5 7 7 7 7 7 7 6 6 6 6 17 17 17 17 17 17 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 25 25 25 25 3 14 3 14 5 11 5 11 15 18 19 15 18 19 4 13 4 13 5 7 5 7 6 12 6 12 8 9 10 8 9 10 1 11 1 11 1 18 19 1 18 19 21 22 21 22 23 26 23 26 24 27 24 27 25 28 25 28 25 29 25 29 24 30 24 30 23 30 23 30 -1.5211 -178.5269 160.0824 -16.9233 2.7681 167.4263 -158.0426 6.6156 -65.188 50.9317 170.0366 95.4437 -148.4365 -29.3317 -0.3745 -179.6213 176.577 -2.6698 1.0729 176.9616 -179.6748 -3.7861 0.2037 -178.7879 -175.5614 5.447 174.991 -65.1811 53.5385 -9.1627 110.6652 -130.6152 -2.1681 -167.0353 176.8372 11.9699 88.2575 -30.0768 -148.2177 -88.8421 152.8235 34.6826 -5.0173 174.6111 172.0366 -8.335 179.9235 -0.2277 0.2783 -179.8728 -179.7587 -0.2157 -0.1351 179.4079 -0.2016 179.7693 179.9541 -0.075 -0.0837 179.8407 -179.6335 0.2909 -0.0211 -179.9468 -179.9919 0.0823 0.1631 -179.9111 -179.761 0.1648 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 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= 288 RedAO= T EigKep= 4.55D-04 NBF= 288 NBsUse= 288 1.00D-06 EigRej= -1.00D+00 NBFU= 288 Berny optimization. local minimum Step number 33 out of a maximum of 162 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00092 0.00289 0.00414 0.00992 0.01465 0.01570 0.01683 0.01859 0.01892 0.01997 0.02080 0.02137 0.02158 0.02167 0.02178 0.02190 0.02205 0.02223 0.02230 0.02235 0.02378 0.02459 0.04090 0.05598 0.06332 0.09379 0.11005 0.11907 0.12632 0.14809 0.15327 0.15672 0.15889 0.15984 0.16001 0.16009 0.16025 0.16127 0.19736 0.21858 0.22000 0.22041 0.23079 0.23404 0.23530 0.24067 0.24425 0.24894 0.25095 0.25924 0.27590 0.29286 0.29830 0.31065 0.32317 0.33740 0.34012 0.34504 0.34600 0.34806 0.34891 0.34931 0.34960 0.34976 0.35019 0.35031 0.36347 0.37612 0.39352 0.40566 0.40956 0.42563 0.43826 0.45577 0.46317 0.46657 0.46950 0.47690 0.48021 0.50824 0.55545 0.57581 0.58204 0.95446 -2.79165155e-07 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 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 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 2.64430 2.63419 2.85321 2.61794 2.05921 2.63613 2.05878 2.62511 2.82392 2.62860 2.05501 2.06053 2.52640 2.53591 2.53474 2.30464 2.87366 2.81189 2.07482 2.07308 2.64565 2.64279 2.61968 2.05624 2.62656 2.05682 2.63392 2.05720 2.62972 2.05697 2.05778 2.07632 2.08812 2.11874 2.10371 2.08203 2.09744 2.09200 2.10135 2.08984 2.09863 2.06239 2.12208 2.08697 2.09682 2.09939 2.10873 2.08778 2.08663 1.96644 1.94481 1.94657 1.87179 1.87339 1.85508 2.08344 2.11282 2.08629 1.93354 1.91647 1.92620 1.85047 1.95436 1.88038 2.05543 2.14825 2.07950 2.10373 2.06429 2.11517 2.10015 2.10394 2.07909 2.09243 2.09474 2.09602 2.09454 2.09159 2.09705 2.09602 2.09442 2.09274 0.00260 -3.14064 -3.13512 0.00482 -0.00424 -3.13534 3.13341 0.00231 -0.97468 1.06344 3.13383 2.17088 -2.07418 -0.00379 -0.00137 3.14006 -3.14129 0.00014 0.00172 3.12952 -3.13972 -0.01191 -0.00331 3.13868 -3.13064 0.01136 3.09078 -1.08750 0.98253 -0.06480 2.04011 -2.17304 0.00461 3.13572 -3.13738 -0.00628 1.64792 -0.43046 -2.47668 -1.45598 2.74882 0.70260 0.00670 -3.13381 3.10995 -0.03055 3.14034 -0.00149 -0.00229 3.13906 3.14118 0.00458 0.00069 -3.13591 0.00158 -3.14083 -3.13976 0.00101 0.00162 -3.14061 3.13829 -0.00394 0.00076 3.14138 -3.14002 0.00061 -0.00235 3.14021 3.13988 -0.00074 -0.00000 -0.00001 -0.00002 0.00000 -0.00000 0.00001 0.00000 -0.00000 0.00001 -0.00000 -0.00000 -0.00000 0.00001 -0.00001 -0.00001 -0.00000 -0.00001 -0.00003 0.00000 0.00001 -0.00001 -0.00001 0.00000 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-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 -0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00006 0.00006 0.00006 0.00006 0.00006 0.00006 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00000 0.00002 0.00002 0.00002 0.00001 0.00001 0.00001 0.00008 0.00009 0.00010 0.00010 -0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00001 -0.00000 -0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 2.64430 2.63419 2.85321 2.61794 2.05921 2.63613 2.05878 2.62511 2.82392 2.62860 2.05501 2.06053 2.52640 2.53591 2.53474 2.30464 2.87366 2.81189 2.07482 2.07308 2.64565 2.64279 2.61968 2.05625 2.62656 2.05682 2.63392 2.05720 2.62972 2.05697 2.05778 2.07632 2.08812 2.11874 2.10371 2.08204 2.09744 2.09200 2.10135 2.08984 2.09863 2.06239 2.12208 2.08698 2.09682 2.09939 2.10873 2.08778 2.08663 1.96644 1.94482 1.94657 1.87179 1.87339 1.85508 2.08345 2.11282 2.08629 1.93355 1.91647 1.92620 1.85047 1.95435 1.88038 2.05544 2.14825 2.07950 2.10372 2.06429 2.11517 2.10015 2.10394 2.07909 2.09243 2.09474 2.09602 2.09454 2.09159 2.09705 2.09602 2.09442 2.09274 0.00260 -3.14065 -3.13512 0.00482 -0.00424 -3.13534 3.13341 0.00232 -0.97463 1.06351 3.13390 2.17093 -2.07412 -0.00373 -0.00136 3.14007 -3.14129 0.00014 0.00172 3.12952 -3.13972 -0.01191 -0.00332 3.13868 -3.13064 0.01136 3.09077 -1.08751 0.98252 -0.06481 2.04010 -2.17305 0.00462 3.13572 -3.13738 -0.00628 1.64795 -0.43044 -2.47665 -1.45597 2.74883 0.70261 0.00678 -3.13372 3.11005 -0.03045 3.14034 -0.00149 -0.00230 3.13905 3.14117 0.00458 0.00069 -3.13590 0.00159 -3.14083 -3.13976 0.00102 0.00163 -3.14061 3.13829 -0.00395 0.00075 3.14138 -3.14002 0.00061 -0.00236 3.14020 3.13988 -0.00075 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000058 0.000011 0.000480 0.000097 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -9.964915e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 1 1 1 2 2 3 3 4 4 5 5 6 7 7 7 15 15 15 17 17 20 20 21 21 22 22 23 23 24 24 25 2 6 17 3 14 4 13 5 7 6 12 11 8 9 10 16 17 20 18 19 21 22 23 26 24 27 25 28 25 29 30 1.3993 1.394 1.5099 1.3854 1.0897 1.395 1.0895 1.3891 1.4944 1.391 1.0875 1.0904 1.3369 1.3419 1.3413 1.2196 1.5207 1.488 1.0979 1.097 1.4 1.3985 1.3863 1.0881 1.3899 1.0884 1.3938 1.0886 1.3916 1.0885 1.0889 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 6 1 1 3 2 2 4 3 3 5 4 4 6 1 1 5 4 4 4 8 8 9 16 16 17 1 1 1 15 15 18 15 15 21 20 20 23 20 20 24 21 21 25 22 22 25 23 23 24 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 7 7 7 15 15 15 17 17 17 17 17 17 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 6 17 17 3 14 14 4 13 13 5 7 7 6 12 12 5 11 11 8 9 10 9 10 10 17 20 20 15 18 19 18 19 19 21 22 22 23 26 26 24 27 27 25 28 28 25 29 29 24 30 30 118.9646 119.6402 121.3948 120.5336 119.2918 120.1746 119.8625 120.3987 119.7388 120.2427 118.1661 121.5863 119.5749 120.1388 120.2864 120.8212 119.6212 119.5549 112.6686 111.4296 111.5304 107.2455 107.3372 106.2885 119.3726 121.0555 119.5359 110.7838 109.8057 110.3633 106.0241 111.9767 107.7377 117.7676 123.0858 119.1466 120.5346 118.2752 121.1902 120.3297 120.5469 119.1228 119.8872 120.0197 120.093 120.0085 119.8394 120.1521 120.0933 120.0014 119.9053 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 6 6 17 17 2 2 17 17 2 2 2 6 6 6 1 1 14 14 2 2 13 13 3 3 7 7 3 3 3 5 5 5 4 4 12 12 16 16 16 20 20 20 16 16 17 17 15 15 22 22 15 15 21 21 20 20 26 26 20 20 27 27 21 21 28 28 22 22 29 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 4 4 4 4 4 4 4 4 4 4 5 5 5 5 15 15 15 15 15 15 15 15 15 15 20 20 20 20 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 2 2 2 2 6 6 6 6 17 17 17 17 17 17 3 3 3 3 4 4 4 4 5 5 5 5 7 7 7 7 7 7 6 6 6 6 17 17 17 17 17 17 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 25 25 25 3 14 3 14 5 11 5 11 15 18 19 15 18 19 4 13 4 13 5 7 5 7 6 12 6 12 8 9 10 8 9 10 1 11 1 11 1 18 19 1 18 19 21 22 21 22 23 26 23 26 24 27 24 27 25 28 25 28 25 29 25 29 24 30 24 30 23 30 23 0.1492 -179.9457 -179.629 0.2761 -0.2429 -179.6417 179.5313 0.1325 -55.8453 60.9307 179.5555 124.382 -118.842 -0.2172 -0.0783 179.9124 -179.9826 0.0081 0.0983 179.3082 -179.8925 -0.6825 -0.1898 179.8333 -179.3722 0.651 177.0885 -62.309 56.295 -3.7127 116.8898 -124.5062 0.2643 179.6635 -179.7589 -0.3597 94.4191 -24.6635 -141.9032 -83.4216 157.4958 40.2561 0.3837 -179.5539 178.1871 -1.7505 179.9284 -0.0855 -0.1315 179.8546 179.9761 0.2622 0.0394 -179.6746 0.0906 -179.9563 -179.8951 0.058 0.0929 -179.9438 179.8109 -0.2257 0.0433 179.9877 -179.9098 0.0347 -0.1348 179.9207 179.902 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 (5D, 7F) 1 2 3 4 5 6 7 15 17 20 21 22 23 24 25 11 12 13 14 18 19 26 27 28 29 30 16 8 9 10 6-31G* 0.10000e-02 0.10000e-05 F IExCor= 4235 DFT=T Ex+Corr=M06 ExCW=0 ScaHFX= 0.270000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 30 30 30 1.00e+00 60 F PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Mesitylene 2.265000 2.248200 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 253.15510959999995 AuxInfo=1/0/N:25,23,24,21,22,2,6,3,5,17,1,20,4,15,7,8,9,10,16/E:(2,3)(4,5)(6,7)(8,9)(16,17,18)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3,19.1/rA:30nC3C3C3C3C3C3CFFFHHHHC3O1CHHC3C3C3C3C3C3HHHHH/rB:s1;s2;s3;s4;s1s5;s4;s7;s7;s7;s6;s5;s3;s2;;s15;s1s15;s17;s17;s15;s20;s20;s21;s22;s23s24;s21;s22;s23;s24;s25;/rC:1.3248,-.3655,.5327;1.0951,.4002,1.7186;.7993,1.7423,1.6653;.7225,2.4054,.4199;.9214,1.7085,-.7516;1.2009,.3179,-.7183;.3324,3.8409,.4077;.3975,4.3877,-.8145;-.9342,4.0126,.8372;1.1002,4.5843,1.2189;1.5629,-.1585,-1.632;.8826,2.2191,-1.7121;.6346,2.3046,2.5836;1.2085,-.096,2.6824;3.5075,-1.4095,1.1144;3.7539,-1.3472,2.3071;2.0779,-1.677,.6641;1.6198,-2.2871,1.4544;2.0307,-2.2414,-.2749;4.5731,-1.1632,.1021;5.8292,-.7552,.5674;4.3796,-1.3264,-1.2734;6.8656,-.5104,-.3202;5.4195,-1.084,-2.1639;6.6615,-.6746,-1.6892;5.9657,-.6344,1.6402;3.4164,-1.6518,-1.6617;7.8371,-.19,.0525;5.2588,-1.2166,-3.2324;7.4746,-.4837,-2.388; 0.000000 1.430167 0.000000 2.449828 1.375312 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5.295797 4.919997 3.077176 0.000000 3.164285 3.235609 4.322777 5.180027 5.168748 4.294613 6.498484 7.341609 7.270871 6.588478 4.661549 6.092327 4.810625 2.860993 1.219463 0.000000 1.518055 2.528407 3.785356 4.308437 3.847524 2.580675 5.793066 6.464613 6.440030 6.361387 2.800565 4.717451 4.649848 2.707232 1.522551 2.370097 0.000000 2.151533 2.750768 4.117474 4.888213 4.617265 3.417949 6.348613 7.155089 6.825648 6.894976 3.749711 5.556594 4.830049 2.545190 2.109274 2.482872 1.098477 0.000000 2.160892 3.439105 4.598946 4.877117 4.130294 2.726715 6.351682 6.848617 7.009931 7.048859 2.529605 4.824825 5.548531 3.744919 2.191628 3.230457 1.096556 1.778093 0.000000 3.372404 4.141721 5.012655 5.259515 4.723373 3.773381 6.566386 7.006325 7.593343 6.807416 3.616308 5.324518 5.804745 4.372312 1.490294 2.359451 2.608814 3.437107 2.787179 0.000000 4.521345 5.007223 5.722123 6.007431 5.647644 4.921953 7.166887 7.606771 8.279363 7.162223 4.836756 6.205703 6.357011 5.124313 2.473387 2.772020 3.864109 4.566420 4.164910 1.400228 0.000000 3.676586 4.766704 5.556207 5.492523 4.630586 3.621607 6.775474 6.979946 7.822788 7.204303 3.070243 4.999181 6.487368 5.217099 2.543476 3.634845 3.028977 3.997546 2.711350 1.398617 2.411617 0.000000 5.607921 6.187475 6.768804 6.840114 6.359503 5.738764 7.883310 8.128543 9.090319 7.846283 5.473846 6.721878 7.428445 6.417920 3.760747 4.157586 5.025113 5.815810 5.135577 2.420726 1.386272 2.784692 0.000000 4.955213 5.998074 6.632966 6.396303 5.479513 4.674506 7.532965 7.548568 8.680456 7.888468 4.001524 5.630004 7.544280 6.495750 3.809088 4.778448 4.417613 5.383033 4.048626 2.420226 2.781331 1.390343 2.412393 0.000000 5.789008 6.614630 7.173508 7.014697 6.285453 5.634316 8.052591 8.101265 9.276147 8.187826 5.124919 6.462900 7.965934 7.012888 4.283474 4.987704 5.249008 6.156359 5.089089 2.794441 2.406521 2.409275 1.393888 1.391227 0.000000 4.778717 4.979876 5.686859 6.182216 6.054254 5.401125 7.299350 7.889971 8.357435 7.147309 5.506121 6.724357 6.160197 4.899637 2.630520 2.417598 4.141789 4.653159 4.661921 2.141104 1.088166 3.388676 2.160588 3.869283 3.401549 0.000000 3.293132 4.585365 5.425662 5.296281 4.283111 3.110944 6.630465 6.804984 7.566855 7.249206 2.380385 4.626677 6.435378 5.115304 2.788173 3.994768 2.683544 3.652591 2.047136 2.165125 3.405016 1.088332 3.872906 2.141715 3.389135 4.293714 0.000000 6.532324 6.969879 7.474315 7.582104 7.216480 6.700080 8.526127 8.778123 9.757714 8.339037 6.496415 7.568487 8.031548 7.131851 4.621715 4.805727 5.979430 6.709499 6.166773 3.406331 2.148535 3.873418 1.088726 3.399473 2.156473 2.494096 4.961623 0.000000 5.511527 6.668071 7.254630 6.858274 5.789988 5.014159 7.943446 7.803066 9.069705 8.411784 4.164187 5.767685 8.222423 7.255723 4.690350 5.741797 5.051023 6.029474 4.496376 3.404720 3.869937 2.150058 3.400225 1.088612 2.154676 4.957863 2.459893 4.300204 0.000000 6.809153 7.638309 8.120569 7.862671 7.101272 6.541377 8.805064 8.734570 10.066097 8.906540 5.968684 7.156535 8.903764 8.069878 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AuxInfo=1/0/N:25,23,24,21,22,2,6,3,5,17,1,20,4,15,7,8,9,10,16/E:(2,3)(4,5)(6,7)(8,9)(16,17,18)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3,19.1/rA:30nC3C3C3C3C3C3CFFFHHHHC3O1CHHC3C3C3C3C3C3HHHHH/rB:s1;s2;s3;s4;s1s5;s4;s7;s7;s7;s6;s5;s3;s2;;s15;s1s15;s17;s17;s15;s20;s20;s21;s22;s23s24;s21;s22;s23;s24;s25;/rC:.1343,1.0654,-.8343;.7665,1.494,.3382;1.9853,.9557,.7178;2.5888,-.0228,-.0724;1.9731,-.4577,-1.2393;.7485,.086,-1.6131;3.9106,-.566,.3644;4.3582,-1.5383,-.4366;4.8499,.3921,.3904;3.8504,-1.0676,1.6069;.2682,-.2516,-2.5319;2.4463,-1.2186,-1.8555;2.4762,1.2919,1.6303;.2907,2.2587,.9515;-2.2112,1.5192,-.1172;-2.3649,2.428,.6814;-1.1896,1.6718,-1.2332;-1.0717,2.752,-1.3905;-1.542,1.2334,-2.1751;-2.9717,.2468,.0122;-3.8746,.1319,1.0759;-2.8222,-.8254,-.8732;-4.6141,-1.0277,1.2499;-3.5621,-1.9888,-.6979;-4.4586,-2.0904,.3615;-3.9779,.9737,1.7576;-2.1228,-.7626,-1.7049;-5.3144,-1.1078,2.0795;-3.4387,-2.8188,-1.3913;-5.0385,-3.0022,.4965; 0.7520611 0.1693434 0.1581502 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 304 304 304 304 304 MxSgAt= 30 MxSgA2= 30. NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 288 RedAO= T EigKep= 4.19D-04 NBF= 288 NBsUse= 288 1.00D-06 EigRej= -1.00D+00 NBFU= 288 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= 303 303 303 303 303 MxSgAt= 30 MxSgA2= 30. 1 -1.36086619e+00 -5.03815678e-01 -1.01920541e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 6 6 6 6 6 6 6 9 9 9 1 1 1 1 6 8 6 1 1 6 6 6 6 6 6 1 1 1 1 1 0.013066264 0.034584160 -0.008844801 0.001961920 -0.017844607 -0.014487137 -0.004730938 0.008743663 -0.010022826 -0.004353648 -0.006872401 0.013983571 0.000148927 -0.024868225 -0.006341993 0.013906540 0.005393278 0.027427225 -0.004229023 0.008886821 -0.000313653 0.001387931 -0.001795986 0.002038466 0.003608124 -0.002110991 -0.000442575 0.000291328 -0.001917606 -0.000626582 -0.007381208 -0.002613352 0.000327207 -0.000238398 -0.000067415 0.000626625 0.000273998 0.000378762 -0.000139527 0.000477510 0.000428724 0.000073159 0.002105227 0.003878982 0.001595475 -0.001334468 -0.001047376 -0.001993485 -0.014765497 -0.000653693 -0.002573726 0.000689886 -0.000820929 -0.000717266 0.000289997 -0.000644999 0.000411098 -0.000942164 -0.000927649 -0.000183294 -0.000092861 -0.000075970 0.000442754 0.000157709 0.000042911 -0.000009127 -0.000002762 0.000073928 -0.000123141 -0.000334251 -0.000023755 -0.000055369 0.000052000 0.000032348 0.000093071 0.000105588 0.000009216 -0.000066176 0.000013465 -0.000092594 -0.000148394 -0.000100695 -0.000040983 -0.000016301 0.000036418 -0.000000710 0.000035536 -0.000066918 -0.000033556 0.000051185 0.034584160 0.007087339 (Enter /prod/nvhpc-24.5/gaussian/16a3/g16/l716.exe) Closed 1 1 1 -952.421609202483 -952.421633588723 -0.000024386240 -952.421634193073 -0.000000604351 -952.421634201852 -0.000000008779 -952.421634216938 -0.000000015085 -952.421634217792 -0.000000000855 -952.421634217995 -0.000000000202 -952.421634218048 -0.000000000053 -952.421634218 8 9.469877110400e+02 -4.919602504915e+03 1.676422061912e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 12884901888 LenX= 12884700236 LenY= 12884605546 Requested convergence on RMS density matrix=1.00D-08 within 32 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 /prod/nvhpc-24.5/gaussian/16a3/g16/l716.exe) PT8937.200S 2025-04-28T11:32:24.000 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 C C C C C C C F F F H H H H C O C H H C C C C C C H H H H H 0.137072 -0.195170 -0.172345 -0.042888 -0.180452 -0.210369 0.944454 -0.323906 -0.323141 -0.322266 0.164868 0.193383 0.197684 0.184740 0.417583 -0.462109 -0.491395 0.205504 0.185808 0.056397 -0.175021 -0.185096 -0.171599 -0.175853 -0.152107 0.192307 0.160200 0.182135 0.179165 0.182419 -0.00000 -24.82202 -24.81558 -24.81483 -19.22180 -10.50006 -10.34659 -10.27806 -10.27248 -10.26703 -10.26606 -10.26530 -10.26324 -10.26305 -10.26209 -10.25885 -10.25880 -10.25873 -10.25827 -10.25709 -1.34602 -1.26138 -1.25529 -1.06225 -0.89022 -0.87714 -0.82281 -0.78205 -0.77040 -0.76523 -0.75065 -0.70133 -0.64906 -0.63881 -0.62844 -0.61713 -0.60596 -0.60165 -0.57649 -0.56550 -0.52755 -0.50012 -0.49405 -0.48176 -0.48109 -0.47860 -0.46655 -0.46280 -0.45397 -0.44592 -0.44347 -0.43951 -0.43649 -0.42973 -0.42587 -0.42011 -0.40348 -0.39736 -0.38228 -0.37475 -0.37016 -0.36247 -0.35974 -0.35451 -0.28172 -0.27438 -0.27130 -0.26891 -0.25765 -0.05371 -0.01693 -0.00844 -0.00080 0.04813 0.09030 0.11236 0.12489 0.12731 0.15294 0.15681 0.15805 0.16902 0.17284 0.17605 0.18369 0.19681 0.20153 0.22532 0.23571 0.23989 0.24901 0.25262 0.26537 0.27848 0.28907 0.30776 0.31209 0.31493 0.33377 0.35014 0.36238 0.38155 0.39864 0.46646 0.46914 0.47953 0.49024 0.49904 0.51653 0.52460 0.53013 0.53217 0.54755 0.55879 0.56404 0.56772 0.57570 0.58117 0.58499 0.59058 0.59428 0.59935 0.60649 0.61209 0.61458 0.61977 0.62210 0.64022 0.64507 0.65932 0.67056 0.68171 0.69326 0.70053 0.72757 0.73139 0.76094 0.77109 0.77623 0.78619 0.79061 0.79861 0.80411 0.80672 0.81265 0.82118 0.83828 0.85972 0.86231 0.88445 0.89611 0.91569 0.92639 0.93872 0.94893 0.96972 0.98965 1.00203 1.01467 1.03504 1.04806 1.06936 1.08103 1.10373 1.11796 1.12499 1.13278 1.14124 1.15961 1.16951 1.18079 1.18435 1.18789 1.21106 1.23331 1.24117 1.25246 1.26803 1.28720 1.33219 1.34360 1.34458 1.35295 1.37426 1.38440 1.39048 1.39828 1.40126 1.41411 1.42002 1.43689 1.44792 1.45837 1.47070 1.47557 1.48072 1.48605 1.48958 1.50454 1.53144 1.57227 1.63219 1.66839 1.68644 1.71700 1.73171 1.75347 1.76345 1.76822 1.78673 1.79349 1.79782 1.81672 1.82576 1.85222 1.85742 1.86560 1.86932 1.88684 1.89158 1.89716 1.90299 1.92873 1.93991 1.97046 1.99685 2.00772 2.01932 2.02784 2.03530 2.04031 2.04800 2.05962 2.06674 2.07529 2.10763 2.10990 2.11269 2.11811 2.12350 2.13108 2.13398 2.14713 2.18058 2.18670 2.22461 2.24991 2.26084 2.27293 2.28011 2.28286 2.28508 2.31145 2.31927 2.34861 2.39801 2.43785 2.45039 2.49215 2.50693 2.54611 2.56321 2.58337 2.59698 2.60930 2.62797 2.63303 2.64266 2.67015 2.72709 2.73526 2.74789 2.74953 2.76780 2.76904 2.79952 2.85120 2.87885 2.92799 2.93639 2.98578 3.00334 3.06297 3.06689 3.13242 3.15387 3.15574 3.38342 3.39145 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 C C C C C C C F F F H H H H C O C H H C C C C C C H H H H H 0.166222 -0.202896 -0.182514 -0.049182 -0.181238 -0.222439 0.947085 -0.322057 -0.320872 -0.321527 0.170335 0.192560 0.197230 0.191280 0.406540 -0.467041 -0.492357 0.214035 0.182994 0.056481 -0.176378 -0.178566 -0.172215 -0.175807 -0.152401 0.191456 0.158945 0.181279 0.179187 0.181860 -0.00000 -1.14750483e+00 -7.61687300e-01 -9.32007086e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.9167 -1.9360 -2.3689 4.2269 -111.8235 -106.5536 -99.1455 12.0641 -1.1149 0.6490 -5.9827 -0.7127 6.6954 12.0641 -1.1149 0.6490 -10.2463 -35.9044 7.7260 21.4747 -38.7800 19.1433 18.5992 -4.2507 -6.8113 15.6089 -6286.6135 -1157.0084 -645.8380 115.9660 -134.8543 29.9838 -10.3419 22.6962 18.0380 -1178.3083 -1089.2032 -294.6735 -15.9544 42.0237 -18.0512 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -952.4216342 6.083E-9 1.081E-5 4.3380022,-7.6700694,3.3320672,4.8354951,-2.8074028,5.3059068 C01 [X(C15H11F3O1)] 0.6515915 -0.8355022 -1.2817709 -0.000004884 -0.000006398 -0.000000283 -0.000009370 -0.000015844 -0.000006419 0.000005228 -0.000013954 0.000000679 0.000001658 -0.000003226 0.000009697 0.000003826 0.000010352 -0.000000133 0.000022611 -0.000003353 -0.000010634 0.000004242 -0.000009871 0.000003233 0.000002855 0.000020073 0.000002599 0.000013192 0.000011008 0.000002320 -0.000012164 -0.000000106 0.000019132 0.000005591 0.000014037 -0.000010255 0.000009882 0.000011237 -0.000001708 -0.000009184 -0.000011119 0.000006345 -0.000014694 -0.000007628 -0.000004528 0.000002552 0.000005924 -0.000009198 -0.000016404 -0.000011690 -0.000011820 -0.000008774 -0.000003719 -0.000031618 -0.000010452 -0.000006555 -0.000022064 0.000006439 0.000002735 -0.000025499 0.000005487 -0.000011390 0.000009305 -0.000007897 -0.000011129 0.000002292 -0.000001728 0.000006660 -0.000006238 -0.000001749 -0.000003856 0.000012564 0.000010390 0.000012617 0.000004582 0.000004575 0.000003924 0.000013018 -0.000009523 -0.000013646 0.000006850 -0.000012360 0.000018948 0.000009510 -0.000002021 -0.000008773 0.000015684 0.000013099 0.000018794 0.000005605 0.000009579 0.000005950 0.000016979 253.15510959999995 AuxInfo=1/0/N:25,23,24,21,22,2,6,3,5,17,1,20,4,15,7,8,9,10,16/E:(2,3)(4,5)(6,7)(8,9)(16,17,18)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3,19.1/rA:30nC3C3C3C3C3C3CFFFHHHHC3O1CHHC3C3C3C3C3C3HHHHH/rB:s1;s2;s3;s4;s1s5;s4;s7;s7;s7;s6;s5;s3;s2;;s15;s1s15;s17;s17;s15;s20;s20;s21;s22;s23s24;s21;s22;s23;s24;s25;/rC:1.5588,-.1436,.4829;1.5504,.6679,1.6229;1.0309,1.951,1.5696;.5128,2.4414,.3708;.5141,1.6471,-.7688;1.0391,.3604,-.7083;-.0522,3.8248,.3601;-.4602,4.2053,-.8549;-1.1055,3.9307,1.1848;.8469,4.727,.7805;1.0349,-.2647,-1.6017;.1073,2.0302,-1.7018;1.0242,2.5804,2.4588;1.9561,.2796,2.5567;3.552,-1.5178,1.0832;3.7597,-1.6752,2.2746;2.1222,-1.5419,.5658;1.5473,-2.1322,1.2914;2.0462,-2.0424,-.4074;4.67,-1.2547,.1372;5.9678,-1.2024,.6596;4.4795,-1.0589,-1.2344;7.052,-.9624,-.1703;5.5661,-.8164,-2.0664;6.8518,-.7694,-1.5361;6.0995,-1.3543,1.729;3.4799,-1.0895,-1.6639;8.0577,-.9242,.2448;5.4086,-.6642,-3.1326;7.7021,-.5806,-2.1897; Gaussian 16 GINC-AMD22 ALLEDOS opt freq ES64L-G16RevA.03 84 C1[X(C15H11F3O)] RM06 Gen Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk RM06/ChkBas 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 0 253.15510959999995 AuxInfo=1/0/N:25,23,24,21,22,2,6,3,5,17,1,20,4,15,7,8,9,10,16/E:(2,3)(4,5)(6,7)(8,9)(16,17,18)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3,19.1/rA:30nC3C3C3C3C3C3CFFFHHHHC3O1CHHC3C3C3C3C3C3HHHHH/rB:s1;s2;s3;s4;s1s5;s4;s7;s7;s7;s6;s5;s3;s2;;s15;s1s15;s17;s17;s15;s20;s20;s21;s22;s23s24;s21;s22;s23;s24;s25;/rC:1.5588,-.1436,.4829;1.5504,.6679,1.6229;1.0309,1.951,1.5696;.5128,2.4414,.3708;.5141,1.6471,-.7688;1.0391,.3604,-.7083;-.0522,3.8248,.3601;-.4602,4.2053,-.8549;-1.1055,3.9307,1.1848;.8469,4.727,.7805;1.0349,-.2647,-1.6017;.1073,2.0302,-1.7018;1.0242,2.5804,2.4588;1.9561,.2796,2.5567;3.552,-1.5178,1.0832;3.7597,-1.6752,2.2746;2.1222,-1.5419,.5658;1.5473,-2.1322,1.2914;2.0462,-2.0424,-.4074;4.67,-1.2547,.1372;5.9678,-1.2024,.6596;4.4795,-1.0589,-1.2344;7.052,-.9624,-.1703;5.5661,-.8164,-2.0664;6.8518,-.7694,-1.5361;6.0995,-1.3543,1.729;3.4798,-1.0895,-1.6639;8.0577,-.9242,.2448;5.4086,-.6642,-3.1326;7.7021,-.5806,-2.1897; opt freq Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 12 12 12 12 12 12 12 19 19 19 1 1 1 1 12 16 12 1 1 12 12 12 12 12 12 1 1 1 1 1 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 18.9984032 18.9984032 18.9984032 1.0078250 1.0078250 1.0078250 1.0078250 12.0000000 15.9949146 12.0000000 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 1 1 1 1 1 1 1 0 0 0 1 1 0 0 0 0 0 0 1 1 1 1 1 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 6.7500000 6.7500000 6.7500000 1.0000000 1.0000000 1.0000000 1.0000000 3.6000000 5.6000000 3.6000000 1.0000000 1.0000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /prod/nvhpc-24.5/gaussian/16a3/g16/l101.exe) Structure from the checkpoint file: "/scratch/uabbnc/alledos/192607/Gau-9538.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 1 1 1 2 2 3 3 4 4 5 5 6 7 7 7 15 15 15 17 17 20 20 21 21 22 22 23 23 24 24 25 2 6 17 3 14 4 13 5 7 6 12 11 8 9 10 16 17 20 18 19 21 22 23 26 24 27 25 28 25 29 30 1.3993 1.394 1.5099 1.3854 1.0897 1.395 1.0895 1.3891 1.4944 1.391 1.0875 1.0904 1.3369 1.3419 1.3413 1.2196 1.5207 1.488 1.0979 1.097 1.4 1.3985 1.3863 1.0881 1.3899 1.0884 1.3938 1.0886 1.3916 1.0885 1.0889 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 2 2 6 1 1 3 2 2 4 3 3 5 4 4 6 1 1 5 4 4 4 8 8 9 16 16 17 1 1 1 15 15 18 15 15 21 20 20 23 20 20 24 21 21 25 22 22 25 23 23 24 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 7 7 7 15 15 15 17 17 17 17 17 17 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 6 17 17 3 14 14 4 13 13 5 7 7 6 12 12 5 11 11 8 9 10 9 10 10 17 20 20 15 18 19 18 19 19 21 22 22 23 26 26 24 27 27 25 28 28 25 29 29 24 30 30 118.9646 119.6402 121.3948 120.5336 119.2918 120.1746 119.8625 120.3987 119.7388 120.2427 118.1661 121.5863 119.5749 120.1388 120.2864 120.8212 119.6212 119.5549 112.6686 111.4296 111.5304 107.2455 107.3372 106.2885 119.3726 121.0555 119.5359 110.7838 109.8057 110.3633 106.0241 111.9767 107.7377 117.7676 123.0858 119.1466 120.5346 118.2752 121.1902 120.3297 120.5469 119.1228 119.8872 120.0197 120.093 120.0085 119.8394 120.1521 120.0933 120.0014 119.9053 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 6 6 17 17 2 2 17 17 2 2 2 6 6 6 1 1 14 14 2 2 13 13 3 3 7 7 3 3 3 5 5 5 4 4 12 12 16 16 16 20 20 20 16 16 17 17 15 15 22 22 15 15 21 21 20 20 26 26 20 20 27 27 21 21 28 28 22 22 29 29 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 4 4 4 4 4 4 4 4 4 4 5 5 5 5 15 15 15 15 15 15 15 15 15 15 20 20 20 20 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 2 2 2 2 6 6 6 6 17 17 17 17 17 17 3 3 3 3 4 4 4 4 5 5 5 5 7 7 7 7 7 7 6 6 6 6 17 17 17 17 17 17 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 25 25 25 25 3 14 3 14 5 11 5 11 15 18 19 15 18 19 4 13 4 13 5 7 5 7 6 12 6 12 8 9 10 8 9 10 1 11 1 11 1 18 19 1 18 19 21 22 21 22 23 26 23 26 24 27 24 27 25 28 25 28 25 29 25 29 24 30 24 30 23 30 23 30 0.1492 -179.9457 -179.629 0.2761 -0.2429 -179.6417 179.5313 0.1325 -55.8453 60.9307 179.5555 124.382 -118.842 -0.2172 -0.0783 179.9124 -179.9826 0.0081 0.0983 179.3082 -179.8925 -0.6825 -0.1898 179.8333 -179.3722 0.651 177.0885 -62.309 56.295 -3.7127 116.8898 -124.5062 0.2643 179.6635 -179.7589 -0.3597 94.4191 -24.6635 -141.9032 -83.4216 157.4958 40.2561 0.3837 -179.5539 178.1871 -1.7505 179.9284 -0.0855 -0.1315 179.8546 179.9761 0.2622 0.0394 -179.6746 0.0906 -179.9563 -179.8951 0.058 0.0929 -179.9438 179.8109 -0.2257 0.0433 179.9877 -179.9098 0.0347 -0.1348 179.9207 179.902 -0.0426 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00116 0.00240 0.00410 0.01009 0.01486 0.01520 0.01708 0.01723 0.01743 0.01793 0.01971 0.02095 0.02194 0.02338 0.02372 0.02502 0.02513 0.02663 0.02725 0.02752 0.02772 0.02847 0.03740 0.04824 0.05684 0.07795 0.10506 0.10871 0.11049 0.11324 0.11482 0.11568 0.11802 0.12020 0.12321 0.12636 0.13002 0.14037 0.16895 0.17957 0.18479 0.18511 0.18649 0.19069 0.19220 0.20108 0.20436 0.21746 0.21832 0.24400 0.27012 0.27251 0.27760 0.29735 0.30870 0.32335 0.33321 0.34108 0.34920 0.35145 0.35501 0.35761 0.35800 0.35847 0.36006 0.36050 0.36371 0.37202 0.38720 0.40057 0.40169 0.41864 0.43498 0.43577 0.45342 0.45954 0.48405 0.48723 0.48995 0.49292 0.52650 0.52926 0.56648 0.86728 Angle between quadratic step and forces= 72.87 degrees. 1 2 3 0.00262773 0.00000349 0.00000000 0.00000213 0.00000001 0.00000001 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 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 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 2.64430 2.63419 2.85321 2.61794 2.05921 2.63613 2.05878 2.62511 2.82392 2.62860 2.05501 2.06053 2.52640 2.53591 2.53474 2.30464 2.87366 2.81189 2.07482 2.07308 2.64565 2.64279 2.61968 2.05624 2.62656 2.05682 2.63392 2.05720 2.62972 2.05697 2.05778 2.07632 2.08812 2.11874 2.10371 2.08203 2.09744 2.09200 2.10135 2.08984 2.09863 2.06239 2.12208 2.08697 2.09682 2.09939 2.10873 2.08778 2.08663 1.96644 1.94481 1.94657 1.87179 1.87339 1.85508 2.08344 2.11282 2.08629 1.93354 1.91647 1.92620 1.85047 1.95436 1.88038 2.05543 2.14825 2.07950 2.10373 2.06429 2.11517 2.10015 2.10394 2.07909 2.09243 2.09474 2.09602 2.09454 2.09159 2.09705 2.09602 2.09442 2.09274 0.00260 -3.14064 -3.13512 0.00482 -0.00424 -3.13534 3.13341 0.00231 -0.97468 1.06344 3.13383 2.17088 -2.07418 -0.00379 -0.00137 3.14006 -3.14129 0.00014 0.00172 3.12952 -3.13972 -0.01191 -0.00331 3.13868 -3.13064 0.01136 3.09078 -1.08750 0.98253 -0.06480 2.04011 -2.17304 0.00461 3.13572 -3.13738 -0.00628 1.64792 -0.43046 -2.47668 -1.45598 2.74882 0.70260 0.00670 -3.13381 3.10995 -0.03055 3.14034 -0.00149 -0.00229 3.13906 3.14118 0.00458 0.00069 -3.13591 0.00158 -3.14083 -3.13976 0.00101 0.00162 -3.14061 3.13829 -0.00394 0.00076 3.14138 -3.14002 0.00061 -0.00235 3.14021 3.13988 -0.00074 -0.00000 -0.00001 -0.00002 0.00000 -0.00000 0.00001 0.00000 -0.00000 0.00001 -0.00000 -0.00000 -0.00000 0.00001 -0.00001 -0.00001 -0.00000 -0.00001 -0.00003 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00003 -0.00003 -0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00001 0.00001 0.00001 -0.00001 -0.00001 -0.00002 0.00003 0.00003 -0.00006 -0.00001 0.00001 -0.00000 0.00001 -0.00001 0.00000 0.00004 -0.00006 0.00002 -0.00001 0.00001 0.00001 -0.00000 -0.00002 0.00002 0.00000 0.00000 -0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00001 -0.00000 -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 0.00001 -0.00000 0.00000 0.00001 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00002 0.00001 0.00000 0.00001 0.00000 0.00000 0.00002 0.00002 0.00002 0.00002 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00001 -0.00001 -0.00000 0.00001 -0.00000 0.00003 -0.00000 -0.00000 0.00000 0.00002 -0.00002 -0.00001 -0.00001 0.00003 -0.00006 0.00001 0.00003 -0.00003 0.00000 0.00001 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00001 -0.00000 0.00000 -0.00003 0.00012 -0.00009 0.00001 0.00009 -0.00009 0.00002 -0.00000 -0.00002 -0.00003 0.00008 -0.00005 0.00001 0.00002 -0.00003 0.00002 -0.00001 -0.00001 0.00002 0.00004 0.00002 -0.00001 -0.00002 -0.00005 0.00007 0.00006 -0.00011 0.00019 -0.00001 0.00004 -0.00002 -0.00021 0.00000 0.00012 -0.00018 0.00006 -0.00005 0.00003 0.00002 -0.00002 -0.00009 0.00011 0.00000 0.00002 -0.00002 -0.00003 0.00002 0.00001 0.00003 -0.00002 -0.00001 -0.00012 -0.00007 -0.00011 -0.00005 0.00002 0.00010 0.00000 0.00009 0.00154 0.00163 0.00165 0.00155 0.00164 0.00166 0.00012 0.00009 0.00007 0.00004 -0.00002 0.00008 0.00001 0.00011 -0.00009 -0.00006 -0.00019 -0.00016 0.00005 0.00009 0.00006 0.00016 0.00019 0.00016 0.00009 0.00000 0.00006 -0.00002 0.00028 0.00020 0.00032 -0.00012 -0.00020 -0.00008 0.00256 0.00274 0.00297 0.00316 -0.00002 0.00002 -0.00020 -0.00016 -0.00016 0.00017 0.00003 0.00036 0.00019 0.00017 0.00014 0.00013 0.00016 0.00016 -0.00017 -0.00016 -0.00000 -0.00001 0.00001 0.00000 -0.00017 -0.00016 -0.00017 -0.00016 -0.00001 0.00001 -0.00001 0.00001 -0.00001 -0.00000 0.00001 -0.00000 0.00003 -0.00000 -0.00000 0.00000 0.00002 -0.00002 -0.00001 -0.00001 0.00003 -0.00006 0.00001 0.00003 -0.00003 0.00000 0.00001 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00001 -0.00000 0.00000 -0.00003 0.00012 -0.00009 0.00001 0.00009 -0.00009 0.00002 -0.00000 -0.00002 -0.00003 0.00008 -0.00005 0.00001 0.00002 -0.00003 0.00002 -0.00001 -0.00001 0.00002 0.00004 0.00002 -0.00001 -0.00002 -0.00005 0.00007 0.00006 -0.00011 0.00019 -0.00001 0.00004 -0.00002 -0.00021 0.00000 0.00012 -0.00018 0.00006 -0.00005 0.00003 0.00002 -0.00002 -0.00009 0.00011 0.00000 0.00002 -0.00002 -0.00003 0.00002 0.00001 0.00003 -0.00002 -0.00001 -0.00012 -0.00007 -0.00011 -0.00005 0.00002 0.00010 0.00000 0.00009 0.00154 0.00163 0.00165 0.00155 0.00164 0.00166 0.00012 0.00009 0.00007 0.00004 -0.00002 0.00008 0.00001 0.00011 -0.00009 -0.00006 -0.00019 -0.00016 0.00005 0.00009 0.00006 0.00016 0.00019 0.00016 0.00009 0.00000 0.00006 -0.00002 0.00028 0.00020 0.00032 -0.00012 -0.00020 -0.00008 0.00256 0.00274 0.00297 0.00316 -0.00002 0.00002 -0.00020 -0.00016 -0.00016 0.00017 0.00003 0.00036 0.00019 0.00017 0.00014 0.00013 0.00016 0.00016 -0.00017 -0.00016 -0.00000 -0.00001 0.00001 0.00000 -0.00017 -0.00016 -0.00017 -0.00016 2.64429 2.63420 2.85320 2.61796 2.05920 2.63613 2.05879 2.62511 2.82395 2.62859 2.05501 2.06053 2.52642 2.53589 2.53473 2.30464 2.87369 2.81183 2.07483 2.07311 2.64562 2.64279 2.61969 2.05625 2.62655 2.05684 2.63393 2.05720 2.62973 2.05697 2.05778 2.07629 2.08824 2.11865 2.10371 2.08212 2.09735 2.09202 2.10135 2.08982 2.09860 2.06246 2.12203 2.08698 2.09684 2.09936 2.10875 2.08778 2.08661 1.96646 1.94486 1.94659 1.87178 1.87336 1.85503 2.08351 2.11288 2.08618 1.93373 1.91646 1.92624 1.85045 1.95416 1.88038 2.05556 2.14807 2.07956 2.10368 2.06432 2.11519 2.10013 2.10385 2.07919 2.09243 2.09476 2.09600 2.09451 2.09161 2.09706 2.09605 2.09440 2.09273 0.00248 -3.14071 -3.13523 0.00476 -0.00422 -3.13524 3.13342 0.00240 -0.97314 1.06507 3.13548 2.17243 -2.07255 -0.00213 -0.00125 3.14015 -3.14122 0.00018 0.00170 3.12960 -3.13970 -0.01180 -0.00340 3.13863 -3.13083 0.01120 3.09083 -1.08741 0.98259 -0.06464 2.04030 -2.17288 0.00470 3.13572 -3.13732 -0.00630 1.64821 -0.43026 -2.47636 -1.45610 2.74862 0.70252 0.00926 -3.13106 3.11292 -0.02740 3.14032 -0.00147 -0.00250 3.13890 3.14102 0.00474 0.00072 -3.13556 0.00177 -3.14066 -3.13962 0.00114 0.00178 -3.14045 3.13813 -0.00410 0.00075 3.14136 -3.14001 0.00061 -0.00252 3.14005 3.13971 -0.00091 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000058 0.000011 0.012706 0.002628 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.464781e-07 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None Matrix inversion Mesitylene 2.265000 2.248200 0.000000 1.399303 0.000000 2.418053 1.385356 0.000000 2.790856 2.406178 1.394981 0.000000 2.421751 2.784445 2.414073 1.389149 0.000000 1.393952 2.406313 2.778298 2.402501 1.390994 0.000000 4.284676 3.758876 2.479324 1.494355 2.517430 3.786061 0.000000 4.977836 4.763943 3.630864 2.358042 2.738796 4.129468 1.336914 0.000000 4.918364 4.229806 2.937877 2.345050 3.413827 4.574871 1.341947 2.156832 0.000000 4.931352 4.204916 2.891836 2.345948 3.463675 4.617434 1.341326 2.157601 2.147016 0.000000 2.152801 3.396043 3.868665 3.389188 2.149434 1.090386 4.664187 4.772263 5.472374 5.534242 0.000000 3.406581 3.871909 3.400190 2.151582 1.087466 2.154804 2.738172 2.402234 3.662677 3.739244 2.477292 0.000000 3.407390 2.152575 1.089460 2.154218 3.398405 3.867738 2.666808 3.977976 2.825208 2.730615 4.958098 4.295851 0.000000 2.153489 1.089689 2.150396 3.396296 3.874123 3.392301 4.628949 5.734880 4.958422 4.915815 4.293811 4.961588 2.484357 0.000000 2.494304 3.012413 4.315659 5.041734 4.761849 3.612713 6.485049 7.253088 7.168501 6.812216 3.887692 5.675337 5.007716 2.819283 0.000000 3.224953 3.285757 4.592758 5.577968 5.552899 4.521452 6.960358 7.885573 7.502274 7.190671 4.943629 6.548404 5.062401 2.674689 1.219565 0.000000 1.509856 2.515440 3.794624 4.300604 3.812795 2.532893 5.794143 6.458943 6.383579 6.400948 2.740712 4.686327 4.667198 2.703485 1.520675 2.370458 0.000000 2.146751 2.819643 4.125178 4.778704 4.426710 3.235826 6.237956 6.985774 6.618693 6.913833 3.481385 5.325259 4.883189 2.754040 2.107062 2.463830 1.097946 0.000000 2.153105 3.422507 4.570246 4.802288 4.011353 2.622720 6.278290 6.746619 6.938727 6.976762 2.368392 4.692638 5.534493 3.766368 2.182777 3.203750 1.097027 1.772813 0.000000 3.321726 3.954190 5.056829 5.567588 5.149075 4.062894 6.939022 7.557450 7.832083 7.128162 4.149409 5.915243 5.778424 3.946286 1.487989 2.360878 2.599518 3.442921 2.793137 0.000000 4.537850 4.892808 5.928338 6.566411 6.316908 5.348478 7.848739 8.535606 8.755309 7.835552 5.506945 7.097256 6.479683 4.678555 2.472902 2.776174 3.861722 4.561254 4.150143 1.400017 0.000000 3.509605 4.441304 5.367913 5.528396 4.823216 3.758660 6.850449 7.228865 7.870172 7.122631 3.553964 5.373670 6.230845 4.746682 2.538087 3.634616 3.005121 4.016145 2.751777 1.398503 2.413102 0.000000 5.592214 6.011766 6.911523 7.391888 7.064866 6.180194 8.583031 9.143738 9.608496 8.472122 6.224248 7.715550 7.469861 5.911613 3.758965 4.162233 5.018027 5.814378 5.126508 2.419484 1.386277 2.785597 0.000000 4.796932 5.651556 6.437970 6.487642 5.768514 4.870690 7.680769 7.937426 8.809958 7.816994 4.588294 6.167214 7.255724 5.967099 3.803743 4.779563 4.394944 5.399754 4.079903 2.418846 2.782342 1.389915 2.413361 0.000000 5.699546 6.336451 7.136499 7.357256 6.826095 5.979152 8.506944 8.870102 9.633959 8.463838 5.839186 7.304370 7.819380 6.466806 4.278999 4.990241 5.233014 6.163649 5.097969 2.792098 2.406262 2.408956 1.393813 1.391588 0.000000 4.861782 4.979466 6.053211 6.889362 6.815030 5.872716 8.157229 8.978628 8.952027 8.091462 6.158801 7.689684 6.463251 4.530157 2.633200 2.423841 4.148140 4.638898 4.633276 2.141804 1.088118 3.390199 2.160589 3.870243 3.401316 0.000000 3.032212 4.196955 5.069323 5.040940 4.133539 2.995497 6.381420 6.649368 7.371749 6.836643 2.581084 4.594319 6.041195 4.691468 2.781234 3.991631 2.649489 3.681886 2.131323 2.165118 3.406122 1.088424 3.873932 2.142209 3.389568 4.294732 0.000000 6.549947 6.839502 7.706979 8.262450 8.033968 7.198566 9.398724 10.003786 10.412330 9.177038 7.291340 8.702033 8.164215 6.634987 4.621313 4.812069 5.976148 6.703723 6.149305 3.405452 2.148697 3.874221 1.088624 3.400124 2.156251 2.494457 4.962545 0.000000 5.306978 6.266966 6.936451 6.774033 5.906407 5.100949 7.884810 7.958866 9.065644 8.073825 4.651066 6.116384 7.811212 6.721491 4.684909 5.742657 5.024839 6.052818 4.542260 3.403773 3.870846 2.149949 3.400764 1.088504 2.154778 4.958725 2.461252 4.300248 0.000000 6.713756 7.344271 8.065143 8.208227 7.658289 6.890306 9.275682 9.555682 10.455268 9.164421 6.700564 8.045820 8.729020 7.502305 5.367824 6.055544 6.297014 7.239306 6.107651 3.881026 3.393052 3.395124 2.155530 2.152506 1.088929 4.303830 4.285194 2.484143 2.481247 0.000000 C15H11F3O 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 0 253.15510959999995 AuxInfo=1/0/N:25,23,24,21,22,2,6,3,5,17,1,20,4,15,7,8,9,10,16/E:(2,3)(4,5)(6,7)(8,9)(16,17,18)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3,19.1/rA:30nC3C3C3C3C3C3CFFFHHHHC3O1CHHC3C3C3C3C3C3HHHHH/rB:s1;s2;s3;s4;s1s5;s4;s7;s7;s7;s6;s5;s3;s2;;s15;s1s15;s17;s17;s15;s20;s20;s21;s22;s23s24;s21;s22;s23;s24;s25;/rC:.1343,1.0654,-.8343;.7665,1.494,.3382;1.9853,.9557,.7178;2.5888,-.0228,-.0724;1.9731,-.4577,-1.2393;.7485,.086,-1.6131;3.9106,-.566,.3644;4.3582,-1.5383,-.4366;4.8499,.3921,.3904;3.8504,-1.0676,1.6069;.2682,-.2516,-2.5319;2.4463,-1.2186,-1.8555;2.4762,1.2919,1.6303;.2907,2.2587,.9515;-2.2112,1.5192,-.1172;-2.3649,2.428,.6814;-1.1896,1.6718,-1.2332;-1.0717,2.752,-1.3905;-1.542,1.2334,-2.1751;-2.9717,.2468,.0122;-3.8746,.1319,1.0759;-2.8222,-.8254,-.8732;-4.6141,-1.0277,1.2499;-3.5621,-1.9888,-.6979;-4.4586,-2.0904,.3615;-3.9779,.9737,1.7576;-2.1228,-.7626,-1.7049;-5.3144,-1.1078,2.0795;-3.4387,-2.8188,-1.3913;-5.0385,-3.0022,.4965; 0.7520611 0.1693434 0.1581502 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= 288 RedAO= T EigKep= 4.19D-04 NBF= 288 NBsUse= 288 1.00D-06 EigRej= -1.00D+00 NBFU= 288 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= 303 303 303 303 303 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 1 1 -952.421634218103 -952.421634218 1 9.469877150559e+02 -4.919602512097e+03 1.676422065078e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 12884901888 LenX= 12884700236 LenY= 12884605546 Requested convergence on RMS density matrix=1.00D-08 within 32 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Using compressed storage, NAtomX= 30. Will process 31 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 2.2650, EpsInf= 2.2482) 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. 9039 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=902305515. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 41616 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. MDV= 12884901888 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 0. There are 93 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 90 vectors produced by pass 0 Test12= 1.61D-14 1.08D-09 XBig12= 1.63D+02 5.87D+00. AX will form 90 AO Fock derivatives at one time. 90 vectors produced by pass 1 Test12= 1.61D-14 1.08D-09 XBig12= 2.04D+01 6.13D-01. 90 vectors produced by pass 2 Test12= 1.61D-14 1.08D-09 XBig12= 2.26D-01 4.47D-02. 90 vectors produced by pass 3 Test12= 1.61D-14 1.08D-09 XBig12= 1.46D-03 3.18D-03. 90 vectors produced by pass 4 Test12= 1.61D-14 1.08D-09 XBig12= 6.47D-06 2.21D-04. 90 vectors produced by pass 5 Test12= 1.61D-14 1.08D-09 XBig12= 1.34D-08 9.15D-06. 35 vectors produced by pass 6 Test12= 1.61D-14 1.08D-09 XBig12= 1.94D-11 4.84D-07. 3 vectors produced by pass 7 Test12= 1.61D-14 1.08D-09 XBig12= 2.39D-14 1.36D-08. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 578 with 93 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 173.58 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 195.628 7.353 171.918 -13.455 29.839 153.189 221.739 1.791 242.125 -16.512 54.140 220.276 (Enter /prod/nvhpc-24.5/gaussian/16a3/g16/l716.exe) PT2064.600S 2025-04-28T11:33:43.000 -24.82202 -24.81558 -24.81483 -19.22180 -10.50006 -10.34659 -10.27806 -10.27248 -10.26703 -10.26606 -10.26530 -10.26324 -10.26305 -10.26209 -10.25885 -10.25880 -10.25873 -10.25827 -10.25709 -1.34602 -1.26138 -1.25529 -1.06225 -0.89022 -0.87714 -0.82281 -0.78205 -0.77040 -0.76523 -0.75065 -0.70133 -0.64906 -0.63881 -0.62844 -0.61713 -0.60596 -0.60165 -0.57649 -0.56550 -0.52755 -0.50012 -0.49405 -0.48176 -0.48109 -0.47860 -0.46655 -0.46280 -0.45397 -0.44592 -0.44347 -0.43951 -0.43649 -0.42973 -0.42587 -0.42011 -0.40348 -0.39736 -0.38228 -0.37475 -0.37016 -0.36247 -0.35974 -0.35451 -0.28172 -0.27438 -0.27130 -0.26891 -0.25765 -0.05371 -0.01693 -0.00844 -0.00080 0.04813 0.09030 0.11236 0.12489 0.12731 0.15294 0.15681 0.15805 0.16902 0.17284 0.17605 0.18369 0.19681 0.20153 0.22532 0.23571 0.23989 0.24901 0.25262 0.26537 0.27848 0.28907 0.30776 0.31209 0.31493 0.33377 0.35014 0.36238 0.38155 0.39864 0.46646 0.46914 0.47953 0.49024 0.49904 0.51653 0.52460 0.53013 0.53217 0.54755 0.55879 0.56404 0.56772 0.57570 0.58117 0.58499 0.59058 0.59428 0.59935 0.60649 0.61209 0.61458 0.61977 0.62210 0.64022 0.64507 0.65932 0.67056 0.68171 0.69326 0.70053 0.72757 0.73139 0.76094 0.77109 0.77623 0.78619 0.79061 0.79861 0.80411 0.80672 0.81265 0.82118 0.83828 0.85972 0.86231 0.88445 0.89611 0.91569 0.92639 0.93872 0.94893 0.96972 0.98965 1.00203 1.01467 1.03504 1.04806 1.06936 1.08103 1.10373 1.11796 1.12499 1.13278 1.14124 1.15961 1.16951 1.18079 1.18435 1.18789 1.21106 1.23331 1.24117 1.25246 1.26803 1.28720 1.33219 1.34360 1.34458 1.35295 1.37426 1.38440 1.39048 1.39828 1.40126 1.41411 1.42002 1.43689 1.44792 1.45837 1.47070 1.47557 1.48072 1.48605 1.48958 1.50454 1.53144 1.57227 1.63219 1.66839 1.68644 1.71700 1.73171 1.75347 1.76345 1.76822 1.78673 1.79349 1.79782 1.81672 1.82576 1.85222 1.85742 1.86560 1.86932 1.88684 1.89158 1.89716 1.90299 1.92873 1.93991 1.97046 1.99685 2.00772 2.01932 2.02784 2.03530 2.04031 2.04800 2.05962 2.06674 2.07529 2.10763 2.10990 2.11269 2.11811 2.12350 2.13108 2.13398 2.14713 2.18058 2.18670 2.22461 2.24991 2.26084 2.27293 2.28011 2.28286 2.28508 2.31145 2.31927 2.34861 2.39801 2.43784 2.45039 2.49215 2.50693 2.54611 2.56321 2.58337 2.59698 2.60930 2.62797 2.63303 2.64266 2.67015 2.72709 2.73526 2.74789 2.74953 2.76780 2.76904 2.79952 2.85120 2.87885 2.92799 2.93639 2.98578 3.00334 3.06297 3.06689 3.13242 3.15387 3.15574 3.38342 3.39145 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 C C C C C C C F F F H H H H C O C H H C C C C C C H H H H H 0.166222 -0.202896 -0.182514 -0.049182 -0.181238 -0.222439 0.947086 -0.322057 -0.320872 -0.321527 0.170336 0.192560 0.197230 0.191280 0.406539 -0.467041 -0.492357 0.214035 0.182994 0.056480 -0.176378 -0.178566 -0.172215 -0.175806 -0.152400 0.191456 0.158945 0.181279 0.179187 0.181860 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 15 16 17 20 21 22 23 24 25 C C C C C C C F F F C O C C C C C C C 0.166222 -0.011616 0.014716 -0.049182 0.011322 -0.052104 0.947086 -0.322057 -0.320872 -0.321527 0.406539 -0.467041 -0.095328 0.056480 0.015078 -0.019620 0.009064 0.003381 0.029459 0.00000 -1.14750387e+00 -7.61689655e-01 -9.32008205e-01 1.95627724e+02 7.35275723e+00 1.71918147e+02 -1.34550619e+01 2.98388533e+01 1.53188509e+02 0.0006 0.0010 0.0010 4.5612 11.5787 16.7359 21.3684 29.6502 38.7078 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 18.7119 29.3354 38.4544 58.7354 76.7741 113.3166 152.2490 166.1186 213.4421 240.0191 302.1521 333.1346 368.9510 402.1283 411.1029 419.0231 422.6038 440.2198 474.0675 504.9778 572.1870 589.8807 607.5537 619.9824 623.3984 646.8752 695.8934 708.0430 731.0405 760.8976 770.2346 814.4684 838.7612 852.5868 858.4970 879.4458 940.5358 949.5140 963.6350 972.6631 981.4430 1006.8690 1009.7468 1029.3210 1048.4703 1060.7899 1108.4630 1110.8734 1136.8180 1164.8272 1170.2179 1186.8783 1202.1814 1215.7369 1227.6136 1243.7739 1296.4035 1311.3719 1327.0175 1339.7297 1374.7902 1388.4050 1392.5748 1461.1383 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