Gaussian 16 GINC-AMD32 ALLEDOS opt freq ES64L-G16RevA.03 27-Mar-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:27,21,19,22,2,6,3,5,18,15,1,17,20,4,7,8,9,10,16/E:(5,6)(7,8)(16,17,18)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,19.1/rA:30nC3C3C3C3C3C3CFFFHHHHC3O1C3C3C3C3C3C3HHHHCHHH/rB:s1;s2;s3;s4;s1s5;s4;s7;s7;s7;s6;s5;s3;s2;;s15;s15;s17;s17;s1s18;s19;s20s21;s18;s19;s21;s22;s15;s27;s27;s27;/rC:1.5979,1.2917,-1.4483;2.4853,.7584,-.5008;3.5093,1.5168,.0415;3.6891,2.8403,-.3603;2.8243,3.3919,-1.3028;1.7961,2.6283,-1.8369;4.7803,3.6397,.2638;4.9721,4.8164,-.3467;4.5272,3.9081,1.5571;5.9532,2.9866,.2438;1.1151,3.089,-2.5524;2.9537,4.4244,-1.6216;4.1696,1.0566,.7777;2.392,-.2702,-.1589;-1.0662,-2.9753,-1.5053;-.4905,-3.3243,-.4703;-.7123,-1.7069,-2.1692;.0396,-.7469,-1.4125;-1.0935,-1.4136,-3.4655;.5024,.4773,-2.0235;-.7126,-.1941,-4.0552;.0524,.7176,-3.3616;.5215,-1.118,-.5044;-1.6892,-2.1178,-4.0429;-1.0144,.027,-5.0778;.3736,1.6266,-3.8699;-2.1604,-3.8261,-2.0768;-2.1681,-4.7958,-1.5686;-3.1077,-3.3075,-1.8709;-2.0751,-3.9808,-3.1585; g16 /prod/nvhpc-24.5/gaussian/16a3/g16/l1.exe "/scratch/uabbnc/alledos/140172/Gau-133477.inp" -scrdir="/scratch/uabbnc/alledos/140172/" 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 12 12 12 12 12 1 1 1 1 12 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 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 1 1 1 1 1 1 1 0 0 0 0 0 0 0 0 1 1 1 1 0 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 18 18 19 19 20 21 21 22 27 27 27 2 6 20 3 14 4 13 5 7 6 12 11 8 9 10 16 17 27 18 19 20 23 21 24 22 22 25 26 28 29 30 1.4035 1.4059 1.4813 1.3848 1.0879 1.3948 1.0908 1.393 1.4898 1.3876 1.0883 1.09 1.3394 1.3449 1.3427 1.2348 1.4747 1.4992 1.4351 1.3826 1.4444 1.093 1.4071 1.0883 1.432 1.3776 1.0888 1.0899 1.0948 1.0994 1.096 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 15 15 18 17 17 20 17 17 21 1 1 18 19 19 22 20 20 21 15 15 15 28 28 29 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 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 27 27 27 27 27 27 6 20 20 3 14 14 4 13 13 5 7 7 6 12 12 5 11 11 8 9 10 9 10 10 17 27 27 18 19 19 20 23 23 21 24 24 18 22 22 22 25 25 21 26 26 28 29 30 29 30 30 117.3062 121.3878 121.3045 121.5848 121.1449 117.2696 120.145 118.7406 121.113 119.3839 118.8766 121.7134 120.1637 120.0062 119.8301 121.4134 119.6793 118.8865 112.6655 111.846 111.8766 106.8511 107.1852 106.0133 120.5711 119.9608 119.4481 117.6235 122.5737 119.7954 120.7828 116.2313 119.8622 120.1453 120.7376 119.1171 122.5963 120.1973 115.9002 120.8519 119.6419 119.5008 122.2734 118.8951 118.7347 109.3208 106.843 113.5478 108.9511 109.4923 108.5692 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 6 20 20 2 2 20 20 2 2 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 27 27 16 16 16 17 17 17 15 15 19 19 15 15 18 18 17 17 23 23 17 17 24 24 1 1 18 18 19 19 25 25 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 17 17 17 17 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 2 2 2 2 6 6 6 6 20 20 20 20 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 27 27 27 27 27 27 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 22 22 22 22 3 14 3 14 5 11 5 11 18 22 18 22 4 13 4 13 5 7 5 7 6 12 6 12 8 9 10 8 9 10 1 11 1 11 18 19 18 19 28 29 30 28 29 30 20 23 20 23 21 24 21 24 1 22 1 22 22 25 22 25 21 26 21 26 20 26 20 26 0.553 -179.7402 -179.8778 -0.171 -0.216 -178.5346 -179.7856 1.8958 17.574 -148.8346 -162.874 30.7174 -0.6856 179.7443 179.5968 0.0267 0.4606 178.6351 -179.9797 -1.8052 -0.1301 179.8403 -178.2509 1.7194 170.6348 -68.9761 49.7902 -11.2351 109.154 -132.0797 0.013 178.3446 -179.9574 -1.6258 -16.07 164.9266 162.303 -16.7005 -11.4079 106.3482 -133.99 170.2091 -72.0349 47.627 175.675 15.6841 -5.2927 -165.2836 -179.1712 0.8237 1.8462 -178.1588 -160.9841 5.9668 -1.7116 165.2394 0.6381 179.7879 -179.3569 -0.2072 163.7459 -12.6312 -3.54 -179.9171 0.3048 176.6875 -178.8462 -2.4635 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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= 4.01D-04 NBF= 288 NBsUse= 288 1.00D-06 EigRej= -1.00D+00 NBFU= 288 Berny optimization. local minimum Step number 17 out of a maximum of 160 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00030 0.00167 0.00541 0.00993 0.01492 0.01586 0.01646 0.01720 0.01750 0.01886 0.02021 0.02092 0.02122 0.02145 0.02154 0.02163 0.02187 0.02211 0.02218 0.02238 0.02288 0.02500 0.03524 0.06969 0.07305 0.10566 0.11467 0.12979 0.15475 0.15683 0.15994 0.15998 0.16001 0.16010 0.16014 0.16018 0.16085 0.16222 0.21622 0.21994 0.22380 0.23028 0.23515 0.23633 0.24476 0.24864 0.24997 0.25012 0.25048 0.25273 0.25942 0.26998 0.31148 0.32621 0.33669 0.33814 0.34119 0.34285 0.34483 0.34731 0.34807 0.34825 0.34952 0.34977 0.35011 0.35075 0.35560 0.37498 0.38916 0.39648 0.42213 0.42531 0.43316 0.45314 0.45663 0.46138 0.46701 0.47284 0.48097 0.50661 0.56370 0.57365 0.58951 0.87511 -1.13009360e-09 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 2.64865 2.64339 2.79282 2.61748 2.05776 2.63463 2.05858 2.62654 2.82412 2.62471 2.05499 2.05832 2.52603 2.53515 2.53555 2.30255 2.82308 2.84347 2.63818 2.64060 2.63563 2.05849 2.62696 2.05720 2.64906 2.62436 2.05696 2.05918 2.06677 2.07575 2.07557 2.06725 2.10725 2.10868 2.10798 2.08811 2.08681 2.09356 2.09963 2.08994 2.09622 2.06226 2.12470 2.08882 2.09697 2.09736 2.11251 2.08830 2.08204 1.96660 1.94620 1.94426 1.87349 1.87282 1.85475 2.10577 2.11243 2.06499 2.05936 2.14007 2.08375 2.11832 2.05578 2.10880 2.09261 2.10487 2.08571 2.11142 2.10813 2.06363 2.09774 2.09441 2.09100 2.11033 2.08560 2.08694 1.90379 1.93860 1.94037 1.90436 1.90497 1.87109 -0.00240 -3.11836 3.13766 0.02169 0.00370 -3.10995 -3.13636 0.03318 0.61653 -2.52455 -2.52664 0.61546 -0.00097 -3.13243 3.11502 -0.01645 0.00312 -3.13630 3.13464 -0.00478 -0.00184 3.13092 3.13750 -0.01292 -3.14137 -1.03314 1.03585 0.00243 2.11066 -2.10353 -0.00161 3.11213 -3.13437 -0.02062 -0.01149 3.13553 3.12971 -0.00646 -0.00650 2.09316 -2.10803 3.13549 -1.04804 1.03396 -3.13515 -0.01912 0.00120 3.11722 3.13687 -0.00662 0.00078 3.14047 3.13937 -0.00272 0.02412 -3.11797 -0.00117 3.13134 -3.14088 -0.00837 -3.13977 0.02935 0.00232 -3.11175 -0.00041 3.11364 -3.13294 -0.01889 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 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0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 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 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -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 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00001 -0.00001 -0.00000 -0.00000 0.00001 -0.00000 0.00000 -0.00001 -0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00001 -0.00000 -0.00000 0.00001 0.00001 -0.00007 -0.00007 -0.00008 -0.00008 -0.00008 -0.00008 -0.00000 0.00000 -0.00000 0.00000 -0.00009 -0.00010 -0.00009 -0.00010 0.00007 0.00007 0.00007 0.00006 0.00007 0.00007 -0.00001 0.00000 0.00000 0.00001 0.00002 0.00001 0.00000 0.00000 -0.00000 -0.00001 -0.00001 -0.00002 -0.00001 -0.00001 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00000 -0.00000 0.00001 -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 0.00000 0.00000 -0.00000 -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 0.00001 0.00001 -0.00001 -0.00000 -0.00000 0.00001 -0.00000 0.00003 -0.00003 0.00000 0.00000 -0.00000 0.00000 0.00001 -0.00001 -0.00003 -0.00001 0.00001 -0.00001 0.00001 0.00003 -0.00000 -0.00000 0.00001 -0.00001 0.00001 -0.00000 0.00001 -0.00003 0.00002 -0.00001 0.00002 -0.00001 0.00001 -0.00001 -0.00000 0.00001 -0.00001 0.00000 -0.00000 0.00000 -0.00000 -0.00001 0.00001 0.00002 -0.00000 -0.00002 -0.00000 0.00003 0.00003 0.00001 0.00001 -0.00004 -0.00001 -0.00002 0.00001 0.00008 -0.00001 0.00006 -0.00003 -0.00000 -0.00003 -0.00001 -0.00003 -0.00002 -0.00003 0.00001 0.00000 0.00001 0.00001 0.00002 0.00002 0.00001 -0.00003 0.00001 0.00000 -0.00004 0.00000 0.00002 -0.00001 0.00002 -0.00001 0.00002 0.00004 0.00000 0.00002 0.00002 0.00002 0.00003 0.00004 0.00004 0.00005 0.00002 -0.00002 -0.00000 -0.00004 -0.00003 0.00002 -0.00001 0.00004 -0.00007 0.00001 -0.00003 0.00006 0.00000 0.00002 -0.00004 -0.00002 0.00007 0.00008 -0.00002 -0.00001 0.00001 -0.00000 -0.00001 -0.00002 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -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 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00002 -0.00002 0.00000 0.00000 -0.00001 -0.00000 -0.00000 0.00000 -0.00000 0.00003 -0.00003 0.00000 0.00000 -0.00000 0.00000 0.00001 -0.00001 -0.00002 -0.00000 0.00001 -0.00001 0.00001 0.00002 -0.00001 -0.00000 0.00001 -0.00001 0.00001 -0.00000 0.00000 -0.00002 0.00002 -0.00001 0.00001 -0.00001 0.00001 -0.00001 -0.00000 0.00001 -0.00001 -0.00000 -0.00000 0.00001 -0.00000 -0.00000 0.00001 0.00002 0.00000 -0.00002 -0.00000 0.00002 0.00003 0.00001 0.00001 -0.00003 -0.00001 -0.00002 0.00001 0.00008 -0.00001 0.00006 -0.00002 -0.00000 -0.00003 -0.00000 -0.00003 -0.00002 -0.00003 0.00001 -0.00000 0.00001 0.00001 0.00003 0.00002 -0.00007 -0.00010 -0.00007 -0.00008 -0.00012 -0.00008 0.00001 -0.00001 0.00002 -0.00001 -0.00007 -0.00007 -0.00009 -0.00008 0.00009 0.00009 0.00011 0.00010 0.00011 0.00012 0.00001 -0.00002 0.00000 -0.00003 -0.00001 0.00003 -0.00000 0.00004 -0.00008 0.00001 -0.00004 0.00004 -0.00001 0.00002 -0.00005 -0.00002 0.00007 0.00008 -0.00002 -0.00000 0.00002 0.00000 -0.00001 -0.00002 2.64865 2.64339 2.79282 2.61748 2.05776 2.63463 2.05858 2.62654 2.82412 2.62471 2.05500 2.05832 2.52603 2.53515 2.53555 2.30255 2.82309 2.84347 2.63818 2.64060 2.63563 2.05849 2.62696 2.05720 2.64905 2.62436 2.05696 2.05918 2.06677 2.07575 2.07557 2.06725 2.10727 2.10866 2.10799 2.08812 2.08680 2.09356 2.09963 2.08995 2.09622 2.06229 2.12467 2.08883 2.09697 2.09735 2.11251 2.08830 2.08203 1.96658 1.94620 1.94427 1.87348 1.87283 1.85477 2.10576 2.11242 2.06500 2.05935 2.14008 2.08375 2.11832 2.05576 2.10882 2.09260 2.10488 2.08570 2.11143 2.10813 2.06363 2.09774 2.09441 2.09100 2.11032 2.08560 2.08693 1.90379 1.93860 1.94039 1.90437 1.90495 1.87109 -0.00237 -3.11833 3.13767 0.02171 0.00367 -3.10995 -3.13637 0.03319 0.61661 -2.52456 -2.52658 0.61544 -0.00097 -3.13246 3.11501 -0.01648 0.00310 -3.13633 3.13465 -0.00478 -0.00183 3.13092 3.13753 -0.01290 -3.14143 -1.03324 1.03579 0.00235 2.11054 -2.10361 -0.00160 3.11212 -3.13435 -0.02063 -0.01156 3.13546 3.12962 -0.00654 -0.00642 2.09325 -2.10793 3.13558 -1.04793 1.03408 -3.13514 -0.01915 0.00120 3.11719 3.13687 -0.00659 0.00078 3.14051 3.13929 -0.00271 0.02408 -3.11793 -0.00118 3.13136 -3.14092 -0.00839 -3.13970 0.02942 0.00231 -3.11175 -0.00039 3.11365 -3.13294 -0.01890 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000005 0.000001 0.000416 0.000113 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.019810e-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 18 18 19 19 20 21 21 22 27 27 27 2 6 20 3 14 4 13 5 7 6 12 11 8 9 10 16 17 27 18 19 20 23 21 24 22 22 25 26 28 29 30 1.4016 1.3988 1.4779 1.3851 1.0889 1.3942 1.0894 1.3899 1.4945 1.3889 1.0875 1.0892 1.3367 1.3415 1.3418 1.2185 1.4939 1.5047 1.3961 1.3973 1.3947 1.0893 1.3901 1.0886 1.4018 1.3888 1.0885 1.0897 1.0937 1.0984 1.0983 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 15 15 18 17 17 20 17 17 21 1 1 18 19 19 22 20 20 21 15 15 15 28 28 29 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 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 27 27 27 27 27 27 6 20 20 3 14 14 4 13 13 5 7 7 6 12 12 5 11 11 8 9 10 9 10 10 17 27 27 18 19 19 20 23 23 21 24 24 18 22 22 22 25 25 21 26 26 28 29 30 29 30 30 118.4449 120.7364 120.8186 120.7785 119.64 119.5654 119.9524 120.3002 119.7449 120.1048 118.159 121.7361 119.6808 120.1476 120.1697 121.0381 119.6507 119.2921 112.6779 111.5091 111.3978 107.3433 107.3048 106.2693 120.6516 121.0331 118.3153 117.9925 122.6168 119.3899 121.3708 117.7873 120.8255 119.8975 120.6001 119.5023 120.9755 120.787 118.2375 120.1914 120.0011 119.8055 120.9127 119.496 119.5726 109.0792 111.0733 111.1749 109.1119 109.1467 107.2057 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 6 6 20 20 2 2 20 20 2 2 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 27 27 16 16 16 17 17 17 15 15 19 19 15 15 18 18 17 17 23 23 17 17 24 24 1 1 18 18 19 19 25 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 17 17 17 17 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 2 2 2 2 6 6 6 6 20 20 20 20 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 27 27 27 27 27 27 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 22 22 22 3 14 3 14 5 11 5 11 18 22 18 22 4 13 4 13 5 7 5 7 6 12 6 12 8 9 10 8 9 10 1 11 1 11 18 19 18 19 28 29 30 28 29 30 20 23 20 23 21 24 21 24 1 22 1 22 22 25 22 25 21 26 21 26 20 26 20 -0.1374 -178.6689 179.7746 1.243 0.2118 -178.1868 -179.7001 1.9013 35.3244 -144.6463 -144.7658 35.2635 -0.0554 -179.4753 178.4773 -0.9426 0.1788 -179.697 179.6019 -0.2738 -0.1054 179.3884 179.7657 -0.7405 -179.9872 -59.1945 59.3501 0.1392 120.9319 -120.5235 -0.0922 178.3121 -179.5859 -1.1816 -0.6584 179.6526 179.319 -0.37 -0.3726 119.9291 -120.7813 179.6501 -60.0482 59.2414 -179.6306 -1.0957 0.0688 178.6037 179.7297 -0.3795 0.0448 179.9357 179.8726 -0.1559 1.382 -178.6466 -0.067 179.4125 -179.9591 -0.4796 -179.8954 1.6814 0.1331 -178.2901 -0.0235 178.3985 -179.504 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 18 19 20 21 22 27 11 12 13 14 23 24 25 26 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:27,21,19,22,2,6,3,5,18,15,1,17,20,4,7,8,9,10,16/E:(5,6)(7,8)(16,17,18)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,19.1/rA:30nC3C3C3C3C3C3CFFFHHHHC3O1C3C3C3C3C3C3HHHHCHHH/rB:s1;s2;s3;s4;s1s5;s4;s7;s7;s7;s6;s5;s3;s2;;s15;s15;s17;s17;s1s18;s19;s20s21;s18;s19;s21;s22;s15;s27;s27;s27;/rC:1.5979,1.2917,-1.4483;2.4853,.7584,-.5008;3.5093,1.5168,.0415;3.6891,2.8403,-.3603;2.8243,3.3919,-1.3028;1.7961,2.6283,-1.8369;4.7803,3.6397,.2638;4.9721,4.8164,-.3466;4.5272,3.9081,1.5571;5.9532,2.9866,.2438;1.1151,3.089,-2.5524;2.9537,4.4244,-1.6216;4.1696,1.0566,.7777;2.392,-.2702,-.1589;-1.0662,-2.9753,-1.5053;-.4905,-3.3243,-.4703;-.7123,-1.7069,-2.1693;.0396,-.7469,-1.4125;-1.0935,-1.4136,-3.4655;.5025,.4773,-2.0235;-.7126,-.1941,-4.0552;.0524,.7176,-3.3616;.5216,-1.118,-.5044;-1.6892,-2.1178,-4.0429;-1.0144,.027,-5.0778;.3736,1.6266,-3.8699;-2.1604,-3.8261,-2.0768;-2.1681,-4.7958,-1.5686;-3.1077,-3.3075,-1.8709;-2.0751,-3.9808,-3.1585; 0.000000 1.403482 0.000000 2.433769 1.384776 0.000000 2.820367 2.408932 1.394785 0.000000 2.436372 2.773751 2.406752 1.392987 0.000000 1.405946 2.399346 2.774643 2.410074 1.387635 0.000000 4.309493 3.762110 2.484315 1.489778 2.518261 3.786990 0.000000 5.002163 4.761832 3.630142 2.356128 2.748877 4.134648 1.339412 0.000000 4.945547 4.280769 3.008654 2.349339 3.368271 4.540481 1.344918 2.155743 0.000000 4.970342 4.188737 2.859063 2.347929 3.513771 4.662534 1.342651 2.158570 2.146576 0.000000 2.163850 3.393893 3.864229 3.390080 2.138884 1.089962 4.654944 4.767188 5.403862 5.589030 0.000000 3.417826 3.862012 3.395385 2.154293 1.088271 2.147609 2.739890 2.419314 3.584197 3.813688 2.455677 0.000000 3.409327 2.135405 1.090760 2.169667 3.404693 3.865167 2.703620 4.005526 2.977724 2.681675 4.954800 4.310090 0.000000 2.175467 1.087895 2.116980 3.376068 3.860877 3.401752 4.601069 5.706590 4.996204 4.842621 4.317786 4.949122 2.407736 0.000000 5.030727 5.250014 6.595892 7.598951 7.464455 6.301017 9.003846 9.925382 9.383259 9.374187 6.529102 8.421866 6.991496 4.592327 0.000000 5.160016 5.052183 6.300440 7.448652 7.535804 6.521475 8.764534 9.804353 9.032990 9.047547 6.931305 8.557439 6.516530 4.211074 1.234778 0.000000 3.853390 4.368768 5.753320 6.581846 6.265458 5.019596 8.042032 8.842336 8.536166 8.501792 5.146463 7.164611 6.336680 3.967644 1.474746 2.356244 0.000000 2.566303 3.013143 4.390580 5.224358 4.989663 3.828534 6.672866 7.511069 7.115255 7.187062 4.143666 5.939539 5.010634 2.707916 2.489355 2.794946 1.435080 0.000000 4.316400 5.129774 6.486183 7.114043 6.566490 5.228634 8.599081 9.237432 9.227049 9.098119 5.097453 7.339004 7.197589 4.938535 2.506368 3.603599 1.382579 2.437787 0.000000 1.481315 2.515882 3.792845 4.301677 3.795452 2.516984 5.790749 6.451141 6.386709 6.414693 2.734184 4.663642 4.650811 2.757893 3.827461 4.225015 2.503491 1.444408 2.863828 0.000000 3.787159 4.875293 6.126541 6.498818 5.739800 4.379575 7.970224 8.436491 8.705302 8.545882 4.046887 6.379242 6.982628 4.982571 3.789752 4.764447 2.417762 2.802758 1.407135 2.460696 0.000000 2.525625 3.755639 4.916192 5.170890 4.367334 3.002611 6.635856 7.077598 7.375363 7.277783 2.721598 5.018441 5.847984 4.087343 4.281891 4.999176 2.807973 2.438008 2.421965 1.431995 1.377583 0.000000 2.802950 2.716142 4.020776 5.071701 5.126379 4.175536 6.431427 7.419536 6.749619 6.849150 4.716498 6.154816 4.436295 2.082508 2.640464 2.427532 2.154242 1.093021 3.385773 2.202997 3.871088 3.428279 0.000000 5.400243 6.184362 7.544322 8.189639 7.631352 6.288070 9.672220 10.301390 10.310974 10.140906 6.098871 8.379733 8.224375 5.929229 2.750062 3.956855 2.152658 3.433240 1.088281 3.951713 2.157473 3.396682 4.290469 0.000000 4.647250 5.807920 6.992103 7.231270 6.348920 5.016868 8.669638 9.008860 9.475962 9.253429 4.504180 6.857684 7.887942 5.990579 4.666774 5.721458 3.399577 3.891513 2.163562 3.439760 1.088803 2.135522 4.958409 2.475193 0.000000 2.734131 4.069952 5.014334 4.978215 3.963899 2.675844 6.368630 6.613187 7.204882 7.064321 2.103352 4.420342 6.027813 4.630710 5.370450 6.067620 3.896618 3.432796 3.399786 2.178690 2.128177 1.089867 4.345305 4.278545 2.438064 0.000000 6.380604 6.714451 8.073287 9.033416 8.806008 7.574340 10.458944 11.338331 10.851123 10.845649 7.666335 9.717572 8.488609 6.086615 1.499233 2.370949 2.568380 3.842178 2.981114 5.060899 4.381989 5.214662 4.122940 2.646858 5.016527 6.274423 0.000000 7.159276 7.324156 8.641344 9.699246 9.593381 8.420443 11.081296 12.036146 11.417294 11.393226 8.597442 10.547354 8.939844 6.577435 2.128946 2.487178 3.467195 4.614256 4.023973 5.928246 5.429320 6.208322 4.678928 3.677379 6.074917 7.280346 1.094804 0.000000 6.593506 7.049144 8.409198 9.288307 8.966225 7.699487 10.725709 11.558692 11.050228 11.233315 7.694841 9.827727 8.889224 6.511735 2.100398 2.968496 2.896355 4.083111 3.191667 5.232687 4.494553 5.330116 4.453346 2.853951 5.077872 6.360881 1.099441 1.785827 0.000000 6.649469 7.093704 8.464503 9.358526 9.044587 7.772577 10.806498 11.617198 11.316443 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2.412774 2.775396 1.390126 2.427752 0.000000 2.504021 3.707628 4.871258 5.135220 4.361541 3.001839 6.602993 7.076350 7.376276 7.159628 2.744092 5.030534 5.808474 3.988729 4.278022 4.984493 2.785043 2.400081 2.408896 1.401820 1.388752 0.000000 2.733861 2.764208 4.026395 4.974696 4.967563 4.004938 6.342391 7.265278 6.540725 6.934197 4.490243 5.959947 4.533943 2.296581 2.629291 2.415622 2.133894 1.089307 3.385727 2.165374 3.864128 3.399157 0.000000 5.374443 6.212939 7.575893 8.172827 7.573265 6.204264 9.666695 10.285409 10.226338 10.210839 5.948184 8.300157 8.312460 5.962603 2.775412 3.984288 2.164802 3.404258 1.088625 3.896564 2.146638 3.391434 4.287845 0.000000 4.651412 5.807732 7.003499 7.246429 6.374844 5.028602 8.692471 9.071598 9.508406 9.208986 4.506797 6.897075 7.912930 5.937512 4.685117 5.738610 3.400201 3.863847 2.151850 3.410666 1.088494 2.148536 4.952615 2.470510 0.000000 2.714058 3.986179 4.936909 4.942720 4.001642 2.741497 6.332909 6.643726 7.252922 6.857562 2.283910 4.504723 5.933109 4.476700 5.367427 6.051529 3.874457 3.389655 3.392986 2.157934 2.147023 1.089672 4.306484 4.284548 2.467645 0.000000 6.324399 6.729579 8.076950 8.959020 8.675407 7.430385 10.391658 11.219252 10.656960 10.941380 7.450665 9.547773 8.573190 6.157278 1.504698 2.374685 2.574553 3.838765 2.964506 5.007324 4.354606 5.195219 4.125759 2.604181 4.987453 6.257718 0.000000 7.104452 7.362916 8.667232 9.627231 9.446992 8.259532 11.016738 11.903966 11.175639 11.558384 8.350057 10.349348 9.065086 6.699667 2.129820 2.490386 3.482192 4.606039 4.040403 5.876219 5.428992 6.201004 4.675831 3.687852 6.080925 7.277173 1.093689 0.000000 6.572207 7.161170 8.504081 9.254748 8.824148 7.532187 10.706921 11.432350 10.994644 11.352437 7.404664 9.614053 9.097657 6.727925 2.158535 3.098116 2.870045 4.174881 2.936729 5.207262 4.258496 5.220487 4.587944 2.398056 4.762731 6.239837 1.098440 1.785890 0.000000 6.580422 6.998985 8.370976 9.266312 8.971797 7.700809 10.714112 11.546775 11.082982 11.162731 7.705641 9.849187 8.866665 6.400563 2.159727 3.103599 2.865857 4.178826 2.922605 5.210867 4.248234 5.217740 4.605461 2.370486 4.745147 6.229694 1.098342 1.786197 1.768242 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:27,21,19,22,2,6,3,5,18,15,1,17,20,4,7,8,9,10,16/E:(5,6)(7,8)(16,17,18)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,19.1/rA:30nC3C3C3C3C3C3CFFFHHHHC3O1C3C3C3C3C3C3HHHHCHHH/rB:s1;s2;s3;s4;s1s5;s4;s7;s7;s7;s6;s5;s3;s2;;s15;s15;s17;s17;s1s18;s19;s20s21;s18;s19;s21;s22;s15;s27;s27;s27;/rC:-.1848,.4549,.0478;-.7153,-.7245,.5882;-2.0781,-.9697,.5537;-2.9388,-.0366,-.0227;-2.4312,1.1377,-.566;-1.0635,1.3773,-.5298;-4.4024,-.3387,-.0321;-5.1242,.6267,-.6098;-4.6648,-1.4801,-.6864;-4.8767,-.5013,1.2125;-.6696,2.2865,-.9821;-3.1008,1.8614,-1.0246;-2.4829,-1.8851,.9837;-.0514,-1.446,1.0621;4.4845,-1.2472,-.1753;4.0404,-2.3723,-.3224;3.5653,-.0809,-.0122;2.1904,-.3202,-.0477;4.0297,1.2249,.1661;1.269,.7178,.0896;3.1234,2.2695,.3067;1.7579,2.0192,.2692;1.8572,-1.3444,-.2112;5.0976,1.4338,.1979;3.4832,3.286,.4552;1.0564,2.8417,.4067;5.9678,-.9954,-.1538;6.4937,-1.9462,-.2786;6.2641,-.3118,-.9609;6.2781,-.5338,.7933; 1.0487307 0.1405035 0.1283078 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= 4.07D-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= 304 304 304 304 304 MxSgAt= 30 MxSgA2= 30. 1 1.46256666e+00 1.61194396e+00 8.92210177e-02 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 6 6 6 6 6 1 1 1 1 6 1 1 1 -0.005127880 0.005711709 0.004871936 -0.001469272 -0.000822209 0.001758470 0.000296740 0.000388914 -0.000338008 -0.003190975 -0.002914564 -0.001363411 0.001663764 0.000551216 0.000125417 -0.002433518 -0.003719489 0.000858266 0.004729925 0.004087500 0.002987159 -0.001009433 -0.001601979 0.000088539 -0.000861806 -0.001286546 -0.002106324 -0.001808526 -0.000225948 -0.000742200 0.000642922 0.000120056 0.000854818 -0.000124618 -0.000313533 0.000397617 0.000734918 0.002576705 -0.000676533 -0.001556460 -0.000881021 -0.002286818 0.014367036 -0.017028273 0.023417630 -0.010234117 0.007775786 -0.016981989 0.009605530 0.028090633 0.020069633 0.022235151 0.007135788 -0.036316089 -0.002125699 0.013788227 -0.010635659 -0.012660784 -0.038707869 -0.009673333 -0.008139425 -0.011139654 0.003713352 0.008860724 0.004379346 0.020679891 -0.010352214 0.004929909 0.003872721 0.000816763 0.000014475 -0.000551528 0.000418883 -0.000520286 0.000019496 0.000594866 -0.000765646 -0.000463028 -0.000377589 0.001076385 0.001217721 -0.000110692 0.001054782 -0.000038950 -0.002325019 -0.001986943 -0.003050344 -0.001059197 0.000232525 0.000291550 0.038707869 0.009322487 (Enter /prod/nvhpc-24.5/gaussian/16a3/g16/l716.exe) Closed 1 1 1 -952.430259142875 -952.430259953773 -0.000000810898 -952.430259967678 -0.000000013906 -952.430259968109 -0.000000000430 -952.430259968681 -0.000000000572 -952.430259968699 -0.000000000019 -952.430259969 6 9.470083871606e+02 -4.868155995875e+03 1.650636163713e+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) PT3697.800S 2025-03-27T16:53:15.000 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 C C C C C H H H H C H H H 0.103741 -0.205748 -0.189679 -0.045228 -0.187412 -0.211507 0.948000 -0.323072 -0.319881 -0.322543 0.178730 0.193933 0.198488 0.185968 0.416429 -0.477431 0.057538 -0.228855 -0.192592 0.057238 -0.171798 -0.177118 0.183111 0.174365 0.183201 0.173402 -0.616391 0.207225 0.212427 0.195459 -0.00000 -24.82237 -24.81560 -24.81554 -19.21766 -10.50054 -10.34327 -10.27539 -10.27343 -10.27226 -10.26710 -10.26659 -10.26603 -10.26537 -10.26393 -10.26208 -10.26164 -10.26162 -10.26055 -10.24375 -1.34638 -1.26177 -1.25564 -1.05804 -0.89696 -0.87768 -0.81860 -0.78519 -0.77225 -0.76528 -0.74478 -0.71112 -0.65541 -0.64975 -0.63032 -0.61213 -0.60631 -0.59948 -0.57800 -0.56383 -0.52515 -0.49897 -0.49181 -0.48184 -0.48167 -0.47530 -0.46653 -0.46258 -0.45358 -0.44751 -0.44504 -0.44348 -0.43095 -0.42930 -0.42418 -0.42044 -0.40123 -0.39719 -0.38561 -0.38201 -0.37290 -0.36705 -0.36023 -0.35310 -0.30093 -0.27515 -0.27217 -0.26469 -0.24902 -0.05162 -0.03570 -0.00822 0.01306 0.05087 0.10227 0.11151 0.12882 0.13580 0.13884 0.15797 0.16081 0.16247 0.17407 0.17818 0.18604 0.19055 0.20145 0.22351 0.23849 0.24064 0.24223 0.25160 0.25942 0.28194 0.29267 0.30551 0.31211 0.33300 0.34475 0.35025 0.36717 0.40059 0.41163 0.45907 0.47356 0.47985 0.48884 0.49707 0.52293 0.52889 0.54035 0.54539 0.54958 0.55529 0.56335 0.56699 0.57554 0.58513 0.58732 0.59312 0.59645 0.59982 0.60536 0.61185 0.61232 0.62477 0.63925 0.65376 0.65802 0.67602 0.67902 0.68976 0.69642 0.70818 0.73084 0.74420 0.74508 0.76679 0.78169 0.78603 0.79838 0.79936 0.80114 0.81248 0.82821 0.84049 0.84591 0.85167 0.85611 0.90578 0.91446 0.92730 0.93777 0.95692 0.97351 0.97853 0.98554 0.99844 1.00308 1.02745 1.03563 1.04303 1.07432 1.08703 1.10566 1.13338 1.13851 1.14306 1.14638 1.17172 1.17424 1.18338 1.18928 1.19916 1.22041 1.26540 1.27630 1.28761 1.31091 1.32512 1.33293 1.34420 1.34528 1.35184 1.36883 1.39026 1.39427 1.40049 1.41534 1.42272 1.44094 1.44567 1.46489 1.47006 1.47462 1.47929 1.48693 1.48880 1.49088 1.54797 1.65854 1.66043 1.66698 1.71696 1.71817 1.74434 1.75484 1.76055 1.76643 1.77473 1.79241 1.79911 1.80991 1.82347 1.83397 1.85342 1.85694 1.85946 1.86462 1.88319 1.88650 1.89311 1.93060 1.95859 1.98686 1.99541 2.00599 2.01569 2.02625 2.03049 2.03539 2.05792 2.06401 2.07829 2.08465 2.09854 2.10457 2.11129 2.12649 2.12989 2.13519 2.15217 2.17332 2.17616 2.18912 2.21099 2.22174 2.24864 2.25832 2.26966 2.28216 2.28382 2.30144 2.33445 2.37254 2.40384 2.42588 2.44303 2.48255 2.48860 2.53830 2.56324 2.56856 2.59665 2.60723 2.61352 2.63466 2.66166 2.66869 2.69761 2.72728 2.75461 2.76829 2.79125 2.80292 2.81562 2.85588 2.92262 2.93118 2.96956 2.98943 3.03316 3.06279 3.08196 3.13079 3.15280 3.22544 3.34488 3.44662 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 C C C C C H H H H C H H H 0.090636 -0.201340 -0.192719 -0.044322 -0.189250 -0.208720 0.948245 -0.321620 -0.320835 -0.321384 0.177829 0.193547 0.197656 0.185745 0.423979 -0.461569 0.048686 -0.223725 -0.197892 0.074003 -0.177255 -0.185903 0.187698 0.172464 0.181781 0.177740 -0.624590 0.205335 0.203254 0.202527 -0.00000 1.46307633e+00 1.54963098e+00 1.83480929e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 3.7188 3.9388 0.4664 5.4370 -103.6301 -104.6178 -107.7414 9.6075 2.3448 -3.6996 1.6997 0.7119 -2.4116 9.6075 2.3448 -3.6996 112.8539 23.6451 -4.3686 -51.2620 47.2367 2.0160 -28.2951 -9.1728 5.8039 4.0840 -7518.9658 -1087.9365 -243.9935 96.4012 24.7384 135.2811 -12.0961 -1.0354 -1.9105 -1567.0937 -1374.7758 -224.4111 -21.3821 19.6678 -8.5845 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -952.43026 9.552E-9 3.056E-6 0.7027467,-2.3101412,1.6073945,-2.0261661,6.8573555,2.972565 C01 [X(C15H11F3O1)] -1.1578477 -0.2659721 -1.7788371 -0.000001639 -0.000001185 0.000002880 0.000001141 -0.000001943 -0.000000579 0.000002818 -0.000003568 -0.000001129 0.000003541 -0.000005493 0.000004483 0.000002595 -0.000000895 0.000003287 0.000001110 -0.000001694 0.000001086 0.000006594 -0.000005255 0.000002151 0.000001656 -0.000005716 0.000004103 0.000001809 -0.000004892 0.000001858 0.000003618 -0.000004652 -0.000000725 0.000001001 0.000001642 0.000003415 0.000002620 -0.000000880 0.000004213 0.000000992 -0.000004604 -0.000000737 0.000000968 -0.000001990 -0.000002493 -0.000002623 -0.000002274 0.000002261 -0.000001531 0.000000242 -0.000005771 -0.000001825 0.000004991 -0.000002025 -0.000000290 0.000000255 -0.000000926 -0.000000764 0.000003258 -0.000003669 0.000001538 0.000002462 -0.000003793 -0.000002209 0.000001775 0.000001485 -0.000000611 0.000005201 0.000004442 -0.000001810 -0.000001635 -0.000001133 -0.000003788 0.000006768 -0.000001155 -0.000002750 0.000006050 0.000000805 -0.000000434 0.000003096 0.000001062 -0.000000503 0.000003451 -0.000003519 -0.000002729 0.000001344 -0.000004677 -0.000003047 0.000004275 -0.000002059 -0.000005444 0.000001867 -0.000003143 253.15510959999995 AuxInfo=1/0/N:27,21,19,22,2,6,3,5,18,15,1,17,20,4,7,8,9,10,16/E:(5,6)(7,8)(16,17,18)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,19.1/rA:30nC3C3C3C3C3C3CFFFHHHHC3O1C3C3C3C3C3C3HHHHCHHH/rB:s1;s2;s3;s4;s1s5;s4;s7;s7;s7;s6;s5;s3;s2;;s15;s15;s17;s17;s1s18;s19;s20s21;s18;s19;s21;s22;s15;s27;s27;s27;/rC:1.7368,1.1792,-1.5468;2.7149,.6467,-.6958;3.6508,1.4685,-.0898;3.627,2.8424,-.3252;2.6631,3.3894,-1.1641;1.7262,2.5605,-1.7676;4.6597,3.6906,.3437;4.5355,4.9871,.0429;4.5956,3.582,1.6793;5.9005,3.3172,-.0047;.9568,2.9989,-2.4017;2.6377,4.4622,-1.3403;4.4129,1.0452,.5635;2.7546,-.4284,-.5273;-1.2049,-2.8286,-1.3674;-.7877,-3.0533,-.2449;-.7071,-1.6535,-2.144;.2351,-.8198,-1.5389;-1.1518,-1.3615,-3.4361;.7417,.3009,-2.1968;-.6543,-.2493,-4.1053;.2824,.5731,-3.4929;.5462,-1.0585,-.5227;-1.8852,-1.9989,-3.927;-.9924,-.0256,-5.1155;.6852,1.4273,-4.0365;-2.2321,-3.7233,-2.0066;-2.4827,-4.5317,-1.314;-3.1451,-3.164,-2.252;-1.8543,-4.1553,-2.9431; Gaussian 16 GINC-AMD32 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:27,21,19,22,2,6,3,5,18,15,1,17,20,4,7,8,9,10,16/E:(5,6)(7,8)(16,17,18)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,19.1/rA:30nC3C3C3C3C3C3CFFFHHHHC3O1C3C3C3C3C3C3HHHHCHHH/rB:s1;s2;s3;s4;s1s5;s4;s7;s7;s7;s6;s5;s3;s2;;s15;s15;s17;s17;s1s18;s19;s20s21;s18;s19;s21;s22;s15;s27;s27;s27;/rC:1.7368,1.1792,-1.5468;2.7149,.6467,-.6958;3.6508,1.4685,-.0898;3.627,2.8424,-.3252;2.6631,3.3894,-1.1641;1.7262,2.5605,-1.7676;4.6597,3.6906,.3437;4.5355,4.9871,.0429;4.5956,3.582,1.6793;5.9005,3.3172,-.0047;.9568,2.9989,-2.4017;2.6377,4.4622,-1.3403;4.4129,1.0452,.5635;2.7546,-.4284,-.5273;-1.2049,-2.8286,-1.3674;-.7877,-3.0533,-.2449;-.7071,-1.6535,-2.144;.2351,-.8198,-1.5389;-1.1518,-1.3615,-3.4361;.7417,.3009,-2.1968;-.6543,-.2493,-4.1053;.2824,.5731,-3.4929;.5462,-1.0585,-.5227;-1.8852,-1.9989,-3.927;-.9924,-.0256,-5.1155;.6852,1.4273,-4.0365;-2.2321,-3.7233,-2.0066;-2.4827,-4.5317,-1.314;-3.1451,-3.164,-2.252;-1.8543,-4.1553,-2.9431; 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 12 12 12 12 12 1 1 1 1 12 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 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 1 1 1 1 1 1 1 0 0 0 0 0 0 0 0 1 1 1 1 0 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 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 (Enter /prod/nvhpc-24.5/gaussian/16a3/g16/l101.exe) Structure from the checkpoint file: "/scratch/uabbnc/alledos/140172/Gau-133478.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 18 18 19 19 20 21 21 22 27 27 27 2 6 20 3 14 4 13 5 7 6 12 11 8 9 10 16 17 27 18 19 20 23 21 24 22 22 25 26 28 29 30 1.4016 1.3988 1.4779 1.3851 1.0889 1.3942 1.0894 1.3899 1.4945 1.3889 1.0875 1.0892 1.3367 1.3415 1.3418 1.2185 1.4939 1.5047 1.3961 1.3973 1.3947 1.0893 1.3901 1.0886 1.4018 1.3888 1.0885 1.0897 1.0937 1.0984 1.0983 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 15 15 18 17 17 20 17 17 21 1 1 18 19 19 22 20 20 21 15 15 15 28 28 29 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 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 27 27 27 27 27 27 6 20 20 3 14 14 4 13 13 5 7 7 6 12 12 5 11 11 8 9 10 9 10 10 17 27 27 18 19 19 20 23 23 21 24 24 18 22 22 22 25 25 21 26 26 28 29 30 29 30 30 118.4449 120.7364 120.8186 120.7785 119.64 119.5654 119.9524 120.3002 119.7449 120.1048 118.159 121.7361 119.6808 120.1476 120.1697 121.0381 119.6507 119.2921 112.6779 111.5091 111.3978 107.3433 107.3048 106.2693 120.6516 121.0331 118.3153 117.9925 122.6168 119.3899 121.3708 117.7873 120.8255 119.8975 120.6001 119.5023 120.9755 120.787 118.2375 120.1914 120.0011 119.8055 120.9127 119.496 119.5726 109.0792 111.0733 111.1749 109.1119 109.1467 107.2057 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 6 6 20 20 2 2 20 20 2 2 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 27 27 16 16 16 17 17 17 15 15 19 19 15 15 18 18 17 17 23 23 17 17 24 24 1 1 18 18 19 19 25 25 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 17 17 17 17 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 2 2 2 2 6 6 6 6 20 20 20 20 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 27 27 27 27 27 27 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 22 22 22 22 3 14 3 14 5 11 5 11 18 22 18 22 4 13 4 13 5 7 5 7 6 12 6 12 8 9 10 8 9 10 1 11 1 11 18 19 18 19 28 29 30 28 29 30 20 23 20 23 21 24 21 24 1 22 1 22 22 25 22 25 21 26 21 26 20 26 20 26 -0.1374 -178.6689 179.7746 1.243 0.2118 -178.1868 -179.7001 1.9013 35.3244 -144.6463 -144.7658 35.2635 -0.0554 -179.4753 178.4773 -0.9426 0.1788 -179.697 179.6019 -0.2738 -0.1054 179.3884 179.7657 -0.7405 -179.9872 -59.1945 59.3501 0.1392 120.9319 -120.5235 -0.0922 178.3121 -179.5859 -1.1816 -0.6584 179.6526 179.319 -0.37 -0.3726 119.9291 -120.7813 179.6501 -60.0482 59.2414 -179.6306 -1.0957 0.0688 178.6037 179.7297 -0.3795 0.0448 179.9357 179.8726 -0.1559 1.382 -178.6466 -0.067 179.4125 -179.9591 -0.4796 -179.8954 1.6814 0.1331 -178.2901 -0.0235 178.3985 -179.504 -1.0821 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00013 0.00163 0.00496 0.00870 0.01462 0.01479 0.01653 0.01718 0.01764 0.01790 0.01959 0.02145 0.02250 0.02305 0.02330 0.02417 0.02503 0.02537 0.02637 0.02659 0.02712 0.02742 0.03538 0.05419 0.05476 0.10830 0.11097 0.11279 0.11484 0.11679 0.11845 0.12067 0.12280 0.12701 0.12732 0.12885 0.12892 0.13996 0.17347 0.18220 0.18523 0.18772 0.18873 0.19414 0.19628 0.20164 0.20407 0.22290 0.24131 0.25741 0.26573 0.27013 0.27666 0.30388 0.32519 0.32837 0.33544 0.33923 0.34139 0.34910 0.35343 0.35785 0.35858 0.35908 0.36249 0.36279 0.36364 0.36567 0.37067 0.38575 0.40003 0.41390 0.43358 0.43630 0.44191 0.46082 0.47948 0.48517 0.48710 0.48950 0.52200 0.52890 0.56583 0.87564 Angle between quadratic step and forces= 83.56 degrees. 1 2 0.00020692 0.00000004 0.00000004 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 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 2.64865 2.64339 2.79282 2.61748 2.05776 2.63463 2.05858 2.62654 2.82412 2.62471 2.05499 2.05832 2.52603 2.53515 2.53555 2.30255 2.82308 2.84347 2.63818 2.64060 2.63563 2.05849 2.62696 2.05720 2.64906 2.62436 2.05696 2.05918 2.06677 2.07575 2.07557 2.06725 2.10725 2.10868 2.10798 2.08811 2.08681 2.09356 2.09963 2.08994 2.09622 2.06226 2.12470 2.08882 2.09697 2.09736 2.11251 2.08830 2.08204 1.96660 1.94620 1.94426 1.87349 1.87282 1.85475 2.10577 2.11243 2.06499 2.05936 2.14007 2.08375 2.11832 2.05578 2.10880 2.09261 2.10487 2.08571 2.11142 2.10813 2.06363 2.09774 2.09441 2.09100 2.11033 2.08560 2.08694 1.90379 1.93860 1.94037 1.90436 1.90497 1.87109 -0.00240 -3.11836 3.13766 0.02169 0.00370 -3.10995 -3.13636 0.03318 0.61653 -2.52455 -2.52664 0.61546 -0.00097 -3.13243 3.11502 -0.01645 0.00312 -3.13630 3.13464 -0.00478 -0.00184 3.13092 3.13750 -0.01292 -3.14137 -1.03314 1.03585 0.00243 2.11066 -2.10353 -0.00161 3.11213 -3.13437 -0.02062 -0.01149 3.13553 3.12971 -0.00646 -0.00650 2.09316 -2.10803 3.13549 -1.04804 1.03396 -3.13515 -0.01912 0.00120 3.11722 3.13687 -0.00662 0.00078 3.14047 3.13937 -0.00272 0.02412 -3.11797 -0.00117 3.13134 -3.14088 -0.00837 -3.13977 0.02935 0.00232 -3.11175 -0.00041 3.11364 -3.13294 -0.01889 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -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 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00002 -0.00002 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00002 -0.00002 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00001 -0.00000 0.00001 -0.00000 -0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00001 -0.00000 0.00000 -0.00001 0.00001 -0.00000 0.00001 -0.00001 -0.00000 0.00000 -0.00000 0.00001 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00002 0.00001 -0.00002 -0.00000 0.00002 0.00002 0.00002 0.00002 -0.00002 -0.00001 -0.00002 -0.00001 0.00008 0.00002 0.00008 0.00002 0.00000 -0.00004 0.00001 -0.00003 -0.00002 0.00005 0.00001 0.00008 0.00002 0.00001 -0.00005 -0.00007 0.00041 0.00039 0.00041 0.00048 0.00047 0.00049 0.00000 -0.00002 0.00002 -0.00000 -0.00014 -0.00014 -0.00016 -0.00016 0.00012 0.00012 0.00013 0.00013 0.00014 0.00015 0.00002 -0.00002 0.00002 -0.00001 0.00000 0.00004 -0.00000 0.00003 -0.00007 -0.00002 -0.00004 0.00002 -0.00002 0.00001 -0.00005 -0.00003 0.00005 0.00006 -0.00000 0.00001 0.00002 0.00001 -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 0.00001 -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 0.00002 -0.00002 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00002 -0.00002 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00001 -0.00000 0.00001 -0.00000 -0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00001 -0.00000 0.00000 -0.00001 0.00001 -0.00000 0.00001 -0.00001 -0.00000 0.00000 -0.00000 0.00001 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00002 0.00001 -0.00002 -0.00000 0.00002 0.00002 0.00002 0.00002 -0.00002 -0.00001 -0.00002 -0.00001 0.00008 0.00002 0.00008 0.00002 0.00000 -0.00004 0.00001 -0.00003 -0.00002 0.00005 0.00001 0.00008 0.00002 0.00001 -0.00005 -0.00007 0.00041 0.00039 0.00041 0.00048 0.00047 0.00049 0.00000 -0.00002 0.00002 -0.00000 -0.00014 -0.00014 -0.00016 -0.00016 0.00012 0.00012 0.00013 0.00013 0.00014 0.00015 0.00002 -0.00002 0.00002 -0.00001 0.00000 0.00004 -0.00000 0.00003 -0.00007 -0.00002 -0.00004 0.00002 -0.00002 0.00001 -0.00005 -0.00003 0.00005 0.00006 -0.00000 0.00001 0.00002 0.00001 -0.00001 -0.00001 2.64865 2.64339 2.79282 2.61748 2.05776 2.63463 2.05858 2.62654 2.82412 2.62471 2.05499 2.05832 2.52603 2.53514 2.53555 2.30255 2.82309 2.84347 2.63818 2.64060 2.63563 2.05849 2.62695 2.05720 2.64905 2.62437 2.05696 2.05918 2.06677 2.07575 2.07556 2.06726 2.10726 2.10866 2.10798 2.08811 2.08681 2.09356 2.09964 2.08994 2.09622 2.06228 2.12467 2.08883 2.09697 2.09735 2.11251 2.08830 2.08204 1.96659 1.94620 1.94427 1.87349 1.87282 1.85476 2.10576 2.11243 2.06499 2.05935 2.14008 2.08375 2.11832 2.05577 2.10881 2.09260 2.10488 2.08570 2.11142 2.10813 2.06363 2.09774 2.09441 2.09100 2.11032 2.08560 2.08693 1.90379 1.93859 1.94039 1.90437 1.90495 1.87109 -0.00238 -3.11834 3.13768 0.02171 0.00367 -3.10995 -3.13638 0.03318 0.61661 -2.52453 -2.52656 0.61549 -0.00096 -3.13247 3.11502 -0.01648 0.00309 -3.13626 3.13466 -0.00470 -0.00182 3.13093 3.13745 -0.01299 -3.14096 -1.03275 1.03627 0.00291 2.11112 -2.10305 -0.00161 3.11212 -3.13435 -0.02062 -0.01163 3.13539 3.12955 -0.00662 -0.00639 2.09328 -2.10790 3.13562 -1.04790 1.03411 -3.13513 -0.01914 0.00122 3.11721 3.13688 -0.00659 0.00078 3.14050 3.13930 -0.00274 0.02408 -3.11795 -0.00119 3.13135 -3.14093 -0.00840 -3.13972 0.02941 0.00232 -3.11174 -0.00039 3.11365 -3.13294 -0.01890 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000005 0.000001 0.000951 0.000207 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.101607e-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 18 18 19 19 20 21 21 22 27 27 27 2 6 20 3 14 4 13 5 7 6 12 11 8 9 10 16 17 27 18 19 20 23 21 24 22 22 25 26 28 29 30 1.4016 1.3988 1.4779 1.3851 1.0889 1.3942 1.0894 1.3899 1.4945 1.3889 1.0875 1.0892 1.3367 1.3415 1.3418 1.2185 1.4939 1.5047 1.3961 1.3973 1.3947 1.0893 1.3901 1.0886 1.4018 1.3888 1.0885 1.0897 1.0937 1.0984 1.0983 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 15 15 18 17 17 20 17 17 21 1 1 18 19 19 22 20 20 21 15 15 15 28 28 29 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 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 27 27 27 27 27 27 6 20 20 3 14 14 4 13 13 5 7 7 6 12 12 5 11 11 8 9 10 9 10 10 17 27 27 18 19 19 20 23 23 21 24 24 18 22 22 22 25 25 21 26 26 28 29 30 29 30 30 118.4449 120.7364 120.8186 120.7785 119.64 119.5654 119.9524 120.3002 119.7449 120.1048 118.159 121.7361 119.6808 120.1476 120.1697 121.0381 119.6507 119.2921 112.6779 111.5091 111.3978 107.3433 107.3048 106.2693 120.6516 121.0331 118.3153 117.9925 122.6168 119.3899 121.3708 117.7873 120.8255 119.8975 120.6001 119.5023 120.9755 120.787 118.2375 120.1914 120.0011 119.8055 120.9127 119.496 119.5726 109.0792 111.0733 111.1749 109.1119 109.1467 107.2057 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 6 6 20 20 2 2 20 20 2 2 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 27 27 16 16 16 17 17 17 15 15 19 19 15 15 18 18 17 17 23 23 17 17 24 24 1 1 18 18 19 19 25 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 17 17 17 17 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 2 2 2 2 6 6 6 6 20 20 20 20 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 27 27 27 27 27 27 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 22 22 22 3 14 3 14 5 11 5 11 18 22 18 22 4 13 4 13 5 7 5 7 6 12 6 12 8 9 10 8 9 10 1 11 1 11 18 19 18 19 28 29 30 28 29 30 20 23 20 23 21 24 21 24 1 22 1 22 22 25 22 25 21 26 21 26 20 26 20 -0.1374 -178.6689 179.7746 1.243 0.2118 -178.1868 -179.7001 1.9013 35.3244 -144.6463 -144.7658 35.2635 -0.0554 -179.4753 178.4773 -0.9426 0.1788 -179.697 179.6019 -0.2738 -0.1054 179.3884 179.7657 -0.7405 -179.9872 -59.1945 59.3501 0.1392 120.9319 -120.5235 -0.0922 178.3121 -179.5859 -1.1816 -0.6584 179.6526 179.319 -0.37 -0.3726 119.9291 -120.7813 179.6501 -60.0482 59.2414 -179.6306 -1.0957 0.0688 178.6037 179.7297 -0.3795 0.0448 179.9357 179.8726 -0.1559 1.382 -178.6466 -0.067 179.4125 -179.9591 -0.4796 -179.8954 1.6814 0.1331 -178.2901 -0.0235 178.3985 -179.504 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None Matrix inversion Mesitylene 2.265000 2.248200 0.000000 1.401604 0.000000 2.422790 1.385110 0.000000 2.798431 2.406367 1.394186 0.000000 2.426804 2.782899 2.412365 1.389903 0.000000 1.398823 2.406017 2.776961 2.402666 1.388936 0.000000 4.292365 3.758787 2.478651 1.494461 2.520008 3.786838 0.000000 4.985972 4.764435 3.630585 2.358099 2.741413 4.130211 1.336716 0.000000 4.934970 4.218339 2.913678 2.345916 3.443299 4.599798 1.341541 2.157701 0.000000 4.927958 4.213909 2.913024 2.344543 3.439439 4.593973 1.341755 2.157340 2.146765 0.000000 2.156523 3.396212 3.865883 3.386191 2.143803 1.089214 4.661278 4.768285 5.498728 5.503356 0.000000 3.410571 3.870331 3.398876 2.152344 1.087456 2.151709 2.742196 2.406344 3.704863 3.706815 2.468459 0.000000 3.410665 2.151226 1.089355 2.153482 3.397251 3.866283 2.665976 3.978026 2.777367 2.774448 4.955210 4.295499 0.000000 2.158667 1.088922 2.143058 3.391196 3.871622 3.395496 4.621072 5.729273 4.933739 4.919210 4.300264 4.959076 2.472072 0.000000 4.974804 5.281427 6.608740 7.522892 7.325736 6.147671 8.934314 9.799331 9.166497 9.492834 6.300999 8.241462 7.091861 4.705835 0.000000 5.097235 5.114728 6.337997 7.365755 7.366154 6.336572 8.689068 9.647087 8.758357 9.239628 6.657602 8.331530 6.670557 4.417849 1.218459 0.000000 3.788635 4.370138 5.740901 6.504276 6.144064 4.880618 7.971886 8.738733 8.375392 8.540723 4.947725 7.016782 6.389656 4.012251 1.493908 2.360595 0.000000 2.500228 3.001775 4.359259 5.137068 4.873671 3.701576 6.592791 7.396989 6.981882 7.180827 3.980879 5.806085 5.035090 2.743112 2.477607 2.776521 1.396066 0.000000 4.285886 5.147178 6.501663 7.084298 6.502822 5.142830 8.578135 9.206186 9.145407 9.132296 4.952682 7.257257 7.263248 4.959048 2.536678 3.630227 1.397343 2.411694 0.000000 1.477898 2.503207 3.776975 4.276322 3.781158 2.501829 5.770184 6.431939 6.375135 6.365214 2.714313 4.652375 4.653030 2.714957 3.777677 4.171208 2.433406 1.394714 2.807993 0.000000 3.782043 4.876363 6.132592 6.494365 5.735496 4.361909 7.972124 8.459390 8.700681 8.514629 4.006029 6.378095 7.010670 4.945198 3.801628 4.773167 2.412774 2.775396 1.390126 2.427752 0.000000 2.504021 3.707628 4.871258 5.135220 4.361541 3.001839 6.602993 7.076350 7.376276 7.159628 2.744092 5.030534 5.808474 3.988729 4.278022 4.984493 2.785043 2.400081 2.408896 1.401820 1.388752 0.000000 2.733861 2.764208 4.026395 4.974696 4.967563 4.004938 6.342391 7.265278 6.540725 6.934197 4.490243 5.959947 4.533943 2.296581 2.629291 2.415622 2.133894 1.089307 3.385727 2.165374 3.864128 3.399157 0.000000 5.374443 6.212939 7.575893 8.172827 7.573265 6.204264 9.666695 10.285409 10.226338 10.210839 5.948184 8.300157 8.312460 5.962603 2.775412 3.984288 2.164802 3.404258 1.088625 3.896564 2.146638 3.391434 4.287845 0.000000 4.651412 5.807732 7.003499 7.246429 6.374844 5.028602 8.692471 9.071598 9.508406 9.208986 4.506797 6.897075 7.912930 5.937512 4.685117 5.738610 3.400201 3.863847 2.151850 3.410666 1.088494 2.148536 4.952615 2.470510 0.000000 2.714058 3.986179 4.936909 4.942720 4.001642 2.741497 6.332909 6.643726 7.252922 6.857562 2.283910 4.504723 5.933109 4.476700 5.367427 6.051529 3.874457 3.389655 3.392986 2.157934 2.147023 1.089672 4.306484 4.284548 2.467645 0.000000 6.324399 6.729579 8.076950 8.959020 8.675407 7.430385 10.391658 11.219252 10.656960 10.941380 7.450665 9.547773 8.573190 6.157278 1.504698 2.374685 2.574553 3.838765 2.964506 5.007324 4.354606 5.195219 4.125759 2.604181 4.987453 6.257718 0.000000 7.104452 7.362916 8.667232 9.627231 9.446992 8.259532 11.016738 11.903966 11.175639 11.558384 8.350057 10.349348 9.065086 6.699667 2.129820 2.490386 3.482192 4.606039 4.040403 5.876219 5.428992 6.201004 4.675831 3.687852 6.080925 7.277173 1.093689 0.000000 6.572207 7.161170 8.504081 9.254748 8.824148 7.532187 10.706921 11.432350 10.994644 11.352437 7.404664 9.614053 9.097657 6.727925 2.158535 3.098116 2.870045 4.174881 2.936729 5.207262 4.258496 5.220487 4.587944 2.398056 4.762731 6.239837 1.098440 1.785890 0.000000 6.580422 6.998985 8.370976 9.266312 8.971797 7.700809 10.714112 11.546775 11.082982 11.162731 7.705641 9.849187 8.866665 6.400563 2.159727 3.103599 2.865857 4.178826 2.922605 5.210867 4.248234 5.217740 4.605461 2.370486 4.745147 6.229694 1.098342 1.786197 1.768242 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:27,21,19,22,2,6,3,5,18,15,1,17,20,4,7,8,9,10,16/E:(5,6)(7,8)(16,17,18)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,19.1/rA:30nC3C3C3C3C3C3CFFFHHHHC3O1C3C3C3C3C3C3HHHHCHHH/rB:s1;s2;s3;s4;s1s5;s4;s7;s7;s7;s6;s5;s3;s2;;s15;s15;s17;s17;s1s18;s19;s20s21;s18;s19;s21;s22;s15;s27;s27;s27;/rC:-.1848,.4549,.0478;-.7153,-.7245,.5882;-2.0781,-.9697,.5537;-2.9388,-.0366,-.0227;-2.4312,1.1377,-.566;-1.0635,1.3773,-.5298;-4.4024,-.3387,-.0321;-5.1242,.6267,-.6098;-4.6648,-1.4801,-.6864;-4.8767,-.5013,1.2125;-.6696,2.2865,-.9821;-3.1008,1.8614,-1.0246;-2.4829,-1.8851,.9837;-.0514,-1.446,1.0621;4.4845,-1.2472,-.1753;4.0404,-2.3723,-.3224;3.5653,-.0809,-.0122;2.1904,-.3202,-.0477;4.0297,1.2249,.1661;1.269,.7178,.0896;3.1234,2.2695,.3067;1.7579,2.0192,.2692;1.8572,-1.3444,-.2112;5.0976,1.4338,.1979;3.4832,3.286,.4552;1.0564,2.8417,.4067;5.9678,-.9954,-.1538;6.4937,-1.9462,-.2786;6.2641,-.3118,-.9609;6.2781,-.5338,.7933; 1.0487307 0.1405035 0.1283078 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= 4.07D-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= 304 304 304 304 304 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 1 1 -952.430259968826 -952.430259969 1 9.470083870951e+02 -4.868155996677e+03 1.650636164581e+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= 2.47D+02 9.09D+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= 2.44D+01 9.47D-01. 90 vectors produced by pass 2 Test12= 1.61D-14 1.08D-09 XBig12= 2.44D-01 6.82D-02. 90 vectors produced by pass 3 Test12= 1.61D-14 1.08D-09 XBig12= 1.85D-03 4.44D-03. 90 vectors produced by pass 4 Test12= 1.61D-14 1.08D-09 XBig12= 1.11D-05 2.34D-04. 88 vectors produced by pass 5 Test12= 1.61D-14 1.08D-09 XBig12= 1.95D-08 1.02D-05. 34 vectors produced by pass 6 Test12= 1.61D-14 1.08D-09 XBig12= 2.30D-11 4.38D-07. 3 vectors produced by pass 7 Test12= 1.61D-14 1.08D-09 XBig12= 2.97D-14 1.45D-08. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 575 with 93 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 185.95 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 282.222 3.389 191.077 5.047 -11.040 84.563 314.257 7.097 275.966 7.817 -16.617 118.494 (Enter /prod/nvhpc-24.5/gaussian/16a3/g16/l716.exe) PT1760.200S 2025-03-27T16:54:24.000 -24.82237 -24.81560 -24.81554 -19.21766 -10.50054 -10.34327 -10.27539 -10.27343 -10.27226 -10.26710 -10.26659 -10.26603 -10.26537 -10.26393 -10.26208 -10.26164 -10.26162 -10.26055 -10.24375 -1.34638 -1.26177 -1.25564 -1.05804 -0.89696 -0.87768 -0.81860 -0.78519 -0.77225 -0.76528 -0.74478 -0.71112 -0.65541 -0.64975 -0.63032 -0.61213 -0.60631 -0.59948 -0.57800 -0.56383 -0.52515 -0.49897 -0.49181 -0.48184 -0.48167 -0.47530 -0.46653 -0.46258 -0.45358 -0.44751 -0.44504 -0.44348 -0.43095 -0.42930 -0.42418 -0.42044 -0.40123 -0.39719 -0.38561 -0.38201 -0.37290 -0.36705 -0.36023 -0.35310 -0.30093 -0.27515 -0.27217 -0.26469 -0.24902 -0.05162 -0.03570 -0.00822 0.01306 0.05087 0.10227 0.11151 0.12882 0.13580 0.13884 0.15797 0.16081 0.16247 0.17407 0.17818 0.18604 0.19055 0.20145 0.22351 0.23849 0.24064 0.24223 0.25160 0.25942 0.28194 0.29267 0.30551 0.31211 0.33300 0.34475 0.35025 0.36717 0.40059 0.41163 0.45907 0.47356 0.47985 0.48884 0.49707 0.52293 0.52889 0.54035 0.54539 0.54958 0.55529 0.56335 0.56699 0.57554 0.58513 0.58732 0.59312 0.59645 0.59982 0.60536 0.61185 0.61232 0.62477 0.63925 0.65376 0.65802 0.67602 0.67902 0.68976 0.69642 0.70818 0.73084 0.74420 0.74508 0.76679 0.78169 0.78603 0.79838 0.79936 0.80114 0.81248 0.82821 0.84049 0.84591 0.85167 0.85611 0.90578 0.91446 0.92730 0.93777 0.95692 0.97351 0.97853 0.98554 0.99844 1.00308 1.02745 1.03563 1.04303 1.07432 1.08703 1.10566 1.13338 1.13851 1.14306 1.14638 1.17172 1.17424 1.18338 1.18928 1.19916 1.22041 1.26540 1.27630 1.28761 1.31091 1.32512 1.33293 1.34420 1.34528 1.35184 1.36883 1.39026 1.39427 1.40049 1.41534 1.42272 1.44094 1.44567 1.46489 1.47006 1.47462 1.47929 1.48693 1.48880 1.49088 1.54797 1.65854 1.66043 1.66698 1.71696 1.71817 1.74434 1.75484 1.76055 1.76643 1.77473 1.79241 1.79911 1.80991 1.82347 1.83397 1.85342 1.85694 1.85946 1.86462 1.88319 1.88650 1.89311 1.93060 1.95859 1.98686 1.99541 2.00599 2.01569 2.02625 2.03049 2.03539 2.05792 2.06401 2.07829 2.08465 2.09854 2.10457 2.11129 2.12649 2.12989 2.13519 2.15217 2.17332 2.17616 2.18912 2.21099 2.22174 2.24864 2.25832 2.26966 2.28216 2.28382 2.30144 2.33445 2.37254 2.40384 2.42588 2.44303 2.48255 2.48860 2.53830 2.56324 2.56856 2.59665 2.60723 2.61352 2.63466 2.66166 2.66869 2.69761 2.72728 2.75461 2.76829 2.79125 2.80292 2.81562 2.85588 2.92262 2.93118 2.96956 2.98943 3.03316 3.06279 3.08196 3.13079 3.15280 3.22544 3.34488 3.44662 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 C C C C C H H H H C H H H 0.090637 -0.201340 -0.192719 -0.044322 -0.189250 -0.208719 0.948245 -0.321620 -0.320835 -0.321384 0.177829 0.193547 0.197656 0.185745 0.423979 -0.461570 0.048686 -0.223725 -0.197892 0.074003 -0.177256 -0.185904 0.187698 0.172464 0.181781 0.177741 -0.624590 0.205335 0.203254 0.202527 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 15 16 17 18 19 20 21 22 27 C C C C C C C F F F C O C C C C C C C 0.090637 -0.015596 0.004936 -0.044322 0.004297 -0.030890 0.948245 -0.321620 -0.320835 -0.321384 0.423979 -0.461570 0.048686 -0.036027 -0.025428 0.074003 0.004525 -0.008163 -0.013474 0.00000 1.46307619e+00 1.54963069e+00 1.83480424e-01 2.82221837e+02 3.38901703e+00 1.91077059e+02 5.04740959e+00 -1.10403344e+01 8.45625421e+01 -8.2441 0.0004 0.0006 0.0011 4.6139 8.5920 10.0177 36.1962 49.5880 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 8.6896 35.8277 49.5246 59.1236 80.1529 127.1025 162.2592 171.3919 182.0526 206.9260 224.5431 275.9637 336.1868 370.8299 405.9558 412.3972 423.3297 433.3606 447.4388 484.5467 512.9787 539.9677 589.9234 598.4621 607.4466 637.0455 647.7795 652.2733 706.7873 714.4356 750.0896 789.9145 806.2602 840.2813 848.2395 853.6906 931.9175 942.1776 964.0277 967.6540 978.0298 986.6703 1010.9930 1024.1138 1044.1877 1068.8628 1106.0058 1112.4808 1127.9849 1139.4836 1182.6326 1204.5745 1215.0716 1243.1570 1268.6834 1304.1771 1320.3335 1336.7021 1372.8486 1377.4377 1385.1876 1391.3414 1447.0347 1455.7431 1466.4361 1484.6972 1523.4594 1572.7794 1644.9581 1661.0503 1677.7379 1696.1785 1823.2612 3043.7301 3121.8290 3165.8037 3176.8272 3182.5125 3183.9474 3187.8146 3195.1726 3196.7119 3199.2145 3207.2241 12.4891 4.4566 5.9176 4.5062 5.8778 7.2468 5.2912 1.4451 2.3873 7.9040 5.3174 5.2537 4.5906 5.3587 6.5613 3.3698 3.7045 6.0328 6.4605 4.7151 4.0701 3.9584 11.1226 4.4581 3.8603 3.8622 5.6412 5.4909 2.0935 6.9400 4.2393 8.1710 1.5312 4.3449 1.3185 1.6968 1.3710 1.3903 1.3240 1.3414 1.9739 1.3220 5.6267 3.6411 2.0040 2.7981 2.0694 2.8741 1.4512 1.3441 1.0935 1.1254 12.9144 7.4963 2.3103 1.5166 1.3608 2.7329 5.6700 4.2297 7.3122 1.6537 3.5765 1.0536 1.0504 3.8760 2.7078 3.3162 6.5534 7.0047 6.8395 6.6484 11.5052 1.0388 1.1006 1.1031 1.0870 1.0883 1.0892 1.0909 1.0904 1.0956 1.0975 1.0944 0.0006 0.0034 0.0086 0.0093 0.0222 0.0690 0.0821 0.0250 0.0466 0.1994 0.1580 0.2357 0.3057 0.4342 0.6371 0.3377 0.3911 0.6675 0.7620 0.6523 0.6310 0.6800 2.2806 0.9408 0.8392 0.9235 1.3947 1.3764 0.6162 2.0871 1.4053 3.0039 0.5864 1.8075 0.5590 0.7286 0.7015 0.7272 0.7250 0.7400 1.1125 0.7583 3.3885 2.2500 1.2874 1.8835 1.4914 2.0957 1.0879 1.0282 0.9011 0.9621 11.2338 6.8257 2.1909 1.5199 1.3977 2.8770 6.2962 4.7283 8.2663 1.8861 4.4123 1.3156 1.3308 5.0339 3.7028 4.8332 10.4479 11.3869 11.3429 11.2696 22.5341 5.6701 6.3197 6.5137 6.4637 6.4944 6.5054 6.5317 6.5590 6.5963 6.6182 6.6325 0.0895 1.6997 2.8821 0.6729 0.5113 1.2696 0.3342 2.4093 1.3644 0.6121 3.2202 0.4835 0.6403 3.3834 3.9454 0.5578 1.1688 8.6254 5.2447 2.1090 3.0496 1.3341 0.1555 44.7263 8.5527 5.7490 3.2662 2.5219 15.7845 19.0848 3.9028 11.2863 48.0464 8.6013 1.1433 34.6256 0.7937 7.2615 0.3333 1.4137 15.9122 0.4395 2.3829 27.6436 2.8354 11.2848 28.6701 77.4350 7.9469 26.4118 9.9412 24.8695 314.7275 218.4191 229.2656 11.0680 1.9741 105.9592 271.7241 279.5898 56.9906 99.2671 13.4480 10.3171 15.9667 53.4752 1.4492 8.2143 4.0356 5.0848 28.2662 62.7034 210.0690 0.8512 4.1101 13.0530 4.4469 7.1339 2.2745 8.6525 4.6240 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