Gaussian 16 GINC-AMD31 ALLEDOS opt freq ES64L-G16RevA.03 10-Jun-2025 Gaussian 16 25-Dec-2016 ES64L-G16RevA.03 108 108 C1[X(C17H19CsO)] C1[X(C17H19CsO)] RM06 GenECP FOpt #popt FREQ genecp SCRFDef=AsymmetricIEFPCM scrf=(smd,solvent=mesitylene)m06 scf=xqc temperature=403.15 353.0867499999999 0 1 AuxInfo=1/0/N:27,31,35,19,20,25,18,23,24;15,8,6,7,4,5,1,3,2;14/E:(1,2,3)(4,5,6)(7,8,9);(3,4)(5,6);/CRV:4.3,5.3,6.3,7.3,8.3,9.3;1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9-1;/rA:38nC3OC3C3C3C3C3C3HHHHHCsC3HHC3C3C3HHC3C3C3HCHHHCHHHCHHH/rB:s1;s1;s3;s3;s4;s5;s6s7;s4;s5;s6;s7;s8;s2;s1;s15;s15;;s18;s18;s19;s20;s19;s20;s23s24;s25;s18;s27;s27;s27;s23;s31;s31;s31;s24;s35;s35;s35;/rC:.568,-1.7246,-1.4001;.1278,-.691,-.6953;.9142,-2.9669,-.6552;.2646,-3.2526,.5502;1.8867,-3.8586,-1.1182;.5804,-4.3978,1.2747;2.2052,-5.0019,-.395;1.5551,-5.2757,.8067;-.4914,-2.5558,.9188;2.4297,-3.6213,-2.0332;.0721,-4.6018,2.218;2.98,-5.6741,-.7619;1.8115,-6.1665,1.3786;-.4043,2.0867,-1.9588;.5726,-1.716,-2.755;.8054,-2.6154,-3.3218;.307,-.8233,-3.3252;.2532,6.0382,-1.385;-1.0697,5.7346,-1.0475;1.2813,5.4564,-.6419;-1.8832,6.1726,-1.6308;2.3197,5.6778,-.9001;-1.3734,4.891,.0214;1.011,4.6051,.434;-.32,4.3401,.7588;-.5451,3.6709,1.5941;.5531,6.9896,-2.505;1.5711,6.8547,-2.8918;-.1474,6.8658,-3.3412;.4689,8.0335,-2.1699;-2.7906,4.521,.3426;-3.5062,5.0964,-.2579;-2.9698,3.4508,.1496;-3.0201,4.6918,1.4033;2.1258,3.9397,1.1849;1.89,3.8395,2.2539;2.3064,2.9193,.8051;3.0682,4.4948,1.0927;/R:/0/N:27,31,35,19,20,25,18,23,24;15,8,6,7,4,5,1,3,14,2/E:(1,2,3)(4,5,6)(7,8,9);(3,4)(5,6)/CRV:4.3,5.3,6.3,7.3,8.3,9.3;1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3 g16 /prod/nvhpc-24.5/gaussian/16a3/g16/l1.exe "/scratch/uabbnc/alledos/353441/Gau-39677.inp" -scrdir="/scratch/uabbnc/alledos/353441/" nprocshared=32 mem=96GB #p opt FREQ genecp SCRFDef=AsymmetricIEFPCM scrf=(smd,solvent=mesityle 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=2,16=1,17=8,25=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=2,16=1,17=8,25=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 31 32 33 34 35 36 37 38 12 16 12 12 12 12 12 12 1 1 1 1 1 133 12 1 1 12 12 12 1 1 12 12 12 1 12 1 1 1 12 1 1 1 12 1 1 1 12.0000000 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 132.9054290 12.0000000 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 1 1 1 1 1 0 0 1 1 0 0 0 1 1 0 0 0 1 0 1 1 1 0 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 -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 R32 R33 R34 R35 R36 R37 R38 R39 R40 1 1 1 2 3 3 4 4 5 5 6 6 7 7 8 14 14 15 15 18 18 18 19 19 20 20 23 23 24 24 25 27 27 27 31 31 31 35 35 35 2 3 15 14 4 5 6 9 7 10 8 11 8 12 13 23 25 16 17 19 20 27 21 23 22 24 25 31 25 35 26 28 29 30 32 33 34 36 37 38 1.3261 1.4894 1.355 3.0977 1.3988 1.3983 1.3914 1.0922 1.3898 1.0901 1.3927 1.0908 1.3934 1.0894 1.0892 3.5671 3.5313 1.0882 1.0921 1.3987 1.3956 1.4998 1.0926 1.3951 1.0926 1.3983 1.3988 1.4995 1.3954 1.4998 1.0938 1.0973 1.0979 1.0996 1.0971 1.1022 1.0987 1.0993 1.1037 1.0976 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 2 2 3 1 1 1 4 3 3 6 3 3 7 4 4 8 5 5 8 6 6 7 2 2 1 1 16 19 19 20 18 18 21 18 18 22 14 14 19 19 25 20 20 25 14 14 23 23 24 18 18 18 28 28 29 23 23 23 32 32 33 24 24 24 36 36 37 1 1 1 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 14 14 15 15 15 18 18 18 19 19 19 20 20 20 23 23 23 23 23 24 24 24 25 25 25 25 25 27 27 27 27 27 27 31 31 31 31 31 31 35 35 35 35 35 35 3 15 15 14 4 5 5 6 9 9 7 10 10 8 11 11 8 12 12 7 13 13 23 25 16 17 17 20 27 27 21 23 23 22 24 24 19 31 25 31 31 25 35 35 24 26 24 26 26 28 29 30 29 30 30 32 33 34 33 34 34 36 37 38 37 38 38 117.4815 121.848 120.3038 122.622 119.5632 121.8713 118.5618 120.7574 118.8171 120.4237 120.7706 119.0489 120.1141 120.1742 119.8974 119.9239 120.233 119.688 120.0683 119.5019 120.2545 120.2426 121.6803 104.7269 121.0819 121.7643 117.1125 118.5428 120.4679 120.9787 119.2319 121.4671 119.3001 119.3265 121.4008 119.2702 89.4789 100.4657 118.5597 121.2635 120.1106 118.6271 120.7716 120.5422 87.9856 101.0912 121.3864 119.2441 119.3566 111.765 111.6898 111.0628 108.0337 107.1702 106.8725 111.7074 110.8421 111.4563 107.9034 108.0976 106.6188 111.5867 111.0726 111.8204 106.5883 108.1789 107.3461 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 3 15 2 2 15 15 2 2 3 3 1 1 1 1 5 5 1 1 4 4 3 3 9 9 3 3 10 10 4 4 11 11 5 5 12 12 2 2 2 2 20 20 27 27 19 19 27 27 19 19 19 20 20 20 18 18 18 21 21 21 18 18 22 22 19 19 31 31 14 14 14 19 19 19 25 25 25 20 20 20 35 35 35 20 20 20 25 25 25 1 1 1 1 1 1 1 1 1 1 2 2 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 14 14 14 14 18 18 18 18 18 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 20 23 23 23 23 23 23 23 23 23 23 23 23 23 24 24 24 24 24 24 24 24 24 24 24 24 2 2 3 3 3 3 15 15 15 15 14 14 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 23 23 25 25 19 19 19 19 20 20 20 20 27 27 27 27 27 27 23 23 23 23 23 23 24 24 24 24 25 25 25 25 31 31 31 31 31 31 31 31 31 25 25 25 25 25 25 35 35 35 35 35 35 14 14 4 5 4 5 16 17 16 17 23 25 6 9 6 9 7 10 7 10 8 11 8 11 8 12 8 12 7 13 7 13 6 13 6 13 19 31 24 26 21 23 21 23 22 24 22 24 28 29 30 28 29 30 14 25 31 14 25 31 25 35 25 35 24 26 24 26 32 33 34 32 33 34 32 33 34 14 23 26 14 23 26 36 37 38 36 37 38 174.0468 -12.8888 28.1106 -151.1878 -145.0661 35.6355 -171.473 6.1189 1.3992 178.9911 -175.737 -159.1723 -179.2078 0.3103 0.1139 179.6319 179.0803 2.0395 -0.2249 -177.2657 0.1741 179.3928 -179.3362 -0.1174 0.0484 -178.7651 177.0577 -1.7557 -0.3516 179.2844 -179.5702 0.0658 0.2416 -179.3945 179.0505 -0.5856 165.0418 -73.2161 96.5524 -22.9848 -179.1367 1.209 2.0338 -177.6205 179.4687 -1.1048 -1.7081 177.7185 -159.1091 -37.9417 81.261 22.0902 143.2577 -97.5397 -75.3609 -0.2643 -177.307 104.985 -179.9184 3.0389 0.0613 177.28 179.4882 -3.2931 -0.8252 -179.5141 176.2526 -2.4363 -103.8362 16.5351 135.119 -8.0204 112.3509 -129.0652 174.9822 -64.6464 53.9374 78.0131 0.9249 179.6124 -99.2123 -176.3004 2.387 145.3151 -95.9025 23.9946 -37.5194 81.2629 -158.84 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 Berny optimization. local minimum Step number 128 out of a maximum of 206 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00039 0.00137 0.00176 0.00550 0.00619 0.01029 0.01152 0.01424 0.01493 0.01615 0.01720 0.01805 0.01920 0.02087 0.02092 0.02097 0.02166 0.02180 0.02201 0.02226 0.02246 0.02289 0.02348 0.02359 0.02512 0.02676 0.02948 0.03225 0.03309 0.04334 0.04805 0.05092 0.05855 0.06678 0.06957 0.07056 0.07207 0.07557 0.11033 0.13763 0.14230 0.15420 0.15804 0.15900 0.15940 0.15980 0.15990 0.16007 0.16009 0.16011 0.16088 0.16109 0.16116 0.16281 0.16366 0.16441 0.17876 0.18137 0.18542 0.20036 0.20956 0.21833 0.22065 0.22631 0.23193 0.23510 0.24569 0.24960 0.31361 0.32400 0.33014 0.33096 0.33552 0.33711 0.33734 0.33784 0.33907 0.33970 0.33990 0.34146 0.34386 0.34515 0.34607 0.34644 0.34775 0.34875 0.34904 0.34918 0.34978 0.35198 0.36491 0.39504 0.40534 0.42010 0.42909 0.43076 0.44188 0.45285 0.46523 0.46621 0.46979 0.47301 0.47850 0.50694 0.51191 0.56913 0.80774 0.85668 -2.94096676e-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 R32 R33 R34 R35 R36 R37 R38 R39 R40 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 2.41510 2.85595 2.61328 5.58781 2.64227 2.64610 2.62828 2.05792 2.62862 2.05991 2.63125 2.06022 2.63286 2.06015 2.05887 6.63186 6.68944 2.05689 2.06686 2.64206 2.64144 2.83551 2.06581 2.64116 2.06521 2.64036 2.63846 2.83204 2.63712 2.83420 2.06538 2.07481 2.07484 2.07800 2.07482 2.08700 2.07724 2.07629 2.08094 2.07365 2.02761 2.19624 2.05888 1.69153 2.06206 2.16186 2.05796 2.11649 2.05002 2.11662 2.11320 2.08549 2.08403 2.09726 2.09200 2.09392 2.09917 2.08945 2.09454 2.08222 2.10140 2.09957 1.25719 1.21567 2.13096 2.07343 2.02102 2.07019 2.10722 2.10560 2.08175 2.11856 2.08281 2.08205 2.11672 2.08431 1.54635 1.71275 2.06839 2.13049 2.08254 2.07096 2.12488 2.08670 1.56288 1.77671 2.12093 2.07788 2.08393 1.95217 1.95245 1.93791 1.88737 1.86490 1.86452 1.95410 1.91429 1.94268 1.90898 1.88245 1.85852 1.94294 1.93404 1.95493 1.85725 1.88437 1.88644 2.19988 -0.90838 0.34253 -2.74281 -2.82966 0.36819 -2.99313 -0.22531 0.18234 2.95015 -1.67855 -1.25842 -3.09108 0.03864 -0.00235 3.12737 3.07793 -0.03077 -0.00753 -3.11623 0.01163 -3.13549 -3.11764 0.01843 0.00818 -3.12565 3.11691 -0.01692 -0.01093 3.12850 3.13619 -0.00756 0.00118 -3.13826 3.13498 -0.00445 -2.80264 -0.66972 2.54117 0.44693 -3.12388 0.03027 0.03773 -3.09130 3.12403 -0.03321 -0.03756 3.08839 -2.63054 -0.51014 1.57110 0.53148 2.65188 -1.55007 -1.35789 -0.00355 -3.08095 1.79627 -3.13258 0.07321 0.00934 3.11207 3.13527 -0.04519 -0.02138 -3.13062 3.05782 -0.05142 -1.62781 0.49471 2.54688 0.00343 2.12595 -2.10507 -3.07347 -0.95095 1.10122 1.32458 0.01856 3.12769 -1.77903 -3.08504 0.02409 2.16514 -2.05472 0.05341 -1.01565 1.04767 -3.12739 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -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 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 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0.00009 0.00002 -0.00003 0.00001 -0.00001 0.00001 -0.00000 -0.00002 0.00001 0.00001 0.00001 0.00000 -0.00001 0.00007 -0.00010 -0.00001 -0.00001 0.00002 -0.00000 -0.00001 0.00001 0.00016 -0.00009 0.00001 0.00001 -0.00001 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00000 -0.00002 0.00004 0.00002 0.00001 -0.00001 -0.00000 0.00000 -0.00001 -0.00015 -0.00010 0.00004 -0.00001 -0.00001 -0.00005 -0.00005 -0.00002 -0.00000 0.00003 -0.00010 -0.00011 -0.00001 -0.00001 0.00003 0.00003 0.00001 -0.00004 -0.00003 -0.00008 -0.00001 -0.00001 -0.00001 -0.00002 0.00002 -0.00001 0.00007 0.00004 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00002 0.00002 0.00004 0.00003 0.00006 0.00005 -0.00004 0.00001 -0.00006 -0.00001 0.00002 -0.00001 0.00004 0.00001 0.00013 0.00013 0.00014 0.00011 0.00011 0.00011 -0.00011 -0.00004 -0.00003 -0.00006 0.00001 0.00002 0.00005 0.00008 0.00002 0.00005 0.00007 0.00002 0.00007 0.00001 -0.00001 -0.00003 0.00002 0.00000 -0.00002 0.00003 0.00001 -0.00001 0.00004 -0.00001 -0.00008 -0.00002 -0.00004 -0.00011 -0.00005 0.00001 0.00002 0.00000 0.00004 0.00006 0.00004 2.41510 2.85594 2.61328 5.58773 2.64227 2.64610 2.62828 2.05792 2.62863 2.05991 2.63125 2.06022 2.63285 2.06015 2.05887 6.63171 6.68936 2.05688 2.06686 2.64206 2.64144 2.83551 2.06581 2.64115 2.06521 2.64037 2.63845 2.83205 2.63710 2.83419 2.06537 2.07481 2.07484 2.07800 2.07482 2.08701 2.07724 2.07629 2.08096 2.07365 2.02760 2.19623 2.05890 1.69150 2.06206 2.16186 2.05796 2.11648 2.05002 2.11662 2.11320 2.08548 2.08404 2.09726 2.09200 2.09391 2.09917 2.08945 2.09454 2.08222 2.10140 2.09957 1.25727 1.21576 2.13098 2.07340 2.02104 2.07019 2.10723 2.10559 2.08173 2.11857 2.08282 2.08206 2.11672 2.08430 1.54643 1.71264 2.06838 2.13048 2.08256 2.07096 2.12487 2.08672 1.56304 1.77662 2.12094 2.07789 2.08391 1.95217 1.95246 1.93791 1.88737 1.86490 1.86452 1.95408 1.91428 1.94268 1.90898 1.88243 1.85857 1.94296 1.93405 1.95492 1.85725 1.88437 1.88642 2.19973 -0.90848 0.34256 -2.74282 -2.82967 0.36814 -2.99318 -0.22533 0.18234 2.95018 -1.67865 -1.25853 -3.09110 0.03863 -0.00232 3.12740 3.07794 -0.03081 -0.00756 -3.11631 0.01162 -3.13550 -3.11765 0.01841 0.00820 -3.12566 3.11698 -0.01688 -0.01093 3.12850 3.13619 -0.00756 0.00117 -3.13827 3.13501 -0.00443 -2.80261 -0.66968 2.54123 0.44698 -3.12392 0.03028 0.03767 -3.09131 3.12405 -0.03322 -0.03752 3.08840 -2.63041 -0.51001 1.57124 0.53158 2.65199 -1.54995 -1.35800 -0.00359 -3.08099 1.79621 -3.13257 0.07322 0.00938 3.11215 3.13528 -0.04514 -0.02131 -3.13060 3.05789 -0.05140 -1.62783 0.49468 2.54690 0.00343 2.12593 -2.10503 -3.07346 -0.95096 1.10126 1.32456 0.01848 3.12767 -1.77907 -3.08515 0.02404 2.16515 -2.05469 0.05341 -1.01561 1.04773 -3.12735 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000007 0.000002 0.001066 0.000250 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -3.557264e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 1 1 1 2 3 3 4 4 5 5 6 6 7 7 8 14 14 15 15 18 18 18 19 19 20 20 23 23 24 24 25 27 27 27 31 31 31 35 35 35 2 3 15 14 4 5 6 9 7 10 8 11 8 12 13 23 25 16 17 19 20 27 21 23 22 24 25 31 25 35 26 28 29 30 32 33 34 36 37 38 1.278 1.5113 1.3829 2.9569 1.3982 1.4003 1.3908 1.089 1.391 1.0901 1.3924 1.0902 1.3932 1.0902 1.0895 3.5094 3.5399 1.0885 1.0937 1.3981 1.3978 1.5005 1.0932 1.3976 1.0929 1.3972 1.3962 1.4987 1.3955 1.4998 1.093 1.0979 1.098 1.0996 1.0979 1.1044 1.0992 1.0987 1.1012 1.0973 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 2 2 3 1 1 1 4 3 3 6 3 3 7 4 4 8 5 5 8 6 6 7 2 2 1 1 16 19 19 20 18 18 21 18 18 22 14 14 19 19 25 20 20 25 14 14 23 23 24 18 18 18 28 28 29 23 23 23 32 32 33 24 24 24 36 36 37 1 1 1 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 14 14 15 15 15 18 18 18 19 19 19 20 20 20 23 23 23 23 23 24 24 24 25 25 25 25 25 27 27 27 27 27 27 31 31 31 31 31 31 35 35 35 35 35 35 3 15 15 14 4 5 5 6 9 9 7 10 10 8 11 11 8 12 12 7 13 13 23 25 16 17 17 20 27 27 21 23 23 22 24 24 19 31 25 31 31 25 35 35 24 26 24 26 26 28 29 30 29 30 30 32 33 34 33 34 34 36 37 38 37 38 38 116.1737 125.835 117.9651 96.9177 118.1473 123.8653 117.9123 121.2657 117.4574 121.2733 121.0775 119.4897 119.4063 120.164 119.8627 119.9726 120.2735 119.7167 120.0082 119.3023 120.4011 120.2965 72.0319 69.6528 122.095 118.7988 115.7962 118.6134 120.7347 120.6419 119.2753 121.3846 119.3362 119.2928 121.2792 119.422 88.5995 98.1332 118.51 122.0683 119.3209 118.6571 121.7465 119.5592 89.5463 101.7981 121.5204 119.0537 119.4002 111.8514 111.8673 111.0339 108.1383 106.8511 106.829 111.9615 109.6808 111.3075 109.3766 107.8563 106.4856 111.3223 110.8122 112.0094 106.4127 107.9667 108.0848 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 3 15 2 2 15 15 2 2 3 3 1 1 1 1 5 5 1 1 4 4 3 3 9 9 3 3 10 10 4 4 11 11 5 5 12 12 2 2 2 2 20 20 27 27 19 19 27 27 19 19 19 20 20 20 18 18 18 21 21 21 18 18 22 22 19 19 31 31 14 14 14 19 19 19 25 25 25 20 20 20 35 35 35 20 20 20 25 25 1 1 1 1 1 1 1 1 1 1 2 2 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 14 14 14 14 18 18 18 18 18 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 20 23 23 23 23 23 23 23 23 23 23 23 23 23 24 24 24 24 24 24 24 24 24 24 24 2 2 3 3 3 3 15 15 15 15 14 14 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 23 23 25 25 19 19 19 19 20 20 20 20 27 27 27 27 27 27 23 23 23 23 23 23 24 24 24 24 25 25 25 25 31 31 31 31 31 31 31 31 31 25 25 25 25 25 25 35 35 35 35 35 14 14 4 5 4 5 16 17 16 17 23 25 6 9 6 9 7 10 7 10 8 11 8 11 8 12 8 12 7 13 7 13 6 13 6 13 19 31 24 26 21 23 21 23 22 24 22 24 28 29 30 28 29 30 14 25 31 14 25 31 25 35 25 35 24 26 24 26 32 33 34 32 33 34 32 33 34 14 23 26 14 23 26 36 37 38 36 37 126.0437 -52.0464 19.6253 -157.1514 -162.1277 21.0955 -171.4934 -12.9095 10.4473 169.0312 -96.1739 -72.1024 -177.1061 2.2138 -0.1346 179.1853 176.3524 -1.763 -0.4314 -178.5469 0.6664 -179.6502 -178.6275 1.056 0.4686 -179.0866 178.5856 -0.9696 -0.6264 179.2498 179.6906 -0.4332 0.0674 -179.8089 179.6213 -0.255 -160.5797 -38.372 145.5982 25.6073 -178.9853 1.7343 2.1617 -177.1187 178.9938 -1.9025 -2.1521 176.9516 -150.719 -29.2288 90.0174 30.4514 151.9416 -88.8122 -77.8012 -0.2034 -176.5256 102.9188 -179.4834 4.1945 0.535 178.3085 179.6375 -2.589 -1.2252 -179.3716 175.2003 -2.9461 -93.2667 28.3448 145.9255 0.1963 121.8078 -120.6114 -176.097 -54.4854 63.0953 75.8927 1.0635 179.2036 -101.9307 -176.7599 1.3802 124.0534 -117.7267 3.0601 -58.1927 60.0273 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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) 14 S 3 1.00 8.7090000000e-01 5.3930000000e-01 1.7240000000e-01 -1.1604798000e+00 1.4198515000e+00 5.8729050000e-01 S 4 1.00 8.7090000000e-01 5.3930000000e-01 1.7240000000e-01 3.9300000000e-02 8.2377270000e-01 -1.0709181000e+00 -9.0851220000e-01 1.0774049000e+00 S 1 1.00 1.5100000000e-02 1.0000000000e+00 P 3 1.00 1.4680000000e+00 4.1340000000e-01 1.5360000000e-01 -1.3210330000e-01 6.5724100000e-01 4.7564560000e-01 P 2 1.00 1.4580000000e-01 2.7900000000e-02 -1.6805560000e-01 1.0665746000e+00 P 1 1.00 1.1300000000e-02 1.0000000000e+00 1 3 4 5 6 7 8 15 18 19 20 23 24 25 27 31 35 2 9 10 11 12 13 16 17 21 22 26 28 29 30 32 33 34 36 37 38 6-31G* 1 6 No pseudopotential on this center. 2 8 No pseudopotential on this center. 3 6 No pseudopotential on this center. 4 6 No pseudopotential on this center. 5 6 No pseudopotential on this center. 6 6 No pseudopotential on this center. 7 6 No pseudopotential on this center. 8 6 No pseudopotential on this center. 9 1 No pseudopotential on this center. 10 1 No pseudopotential on this center. 11 1 No pseudopotential on this center. 12 1 No pseudopotential on this center. 13 1 No pseudopotential on this center. 14 55 9 F and up 0 1 2 2 2 2 636.7840130 147.8912446 42.5724911 11.2427883 3.5689707 1.3107462 -0.08051090 -33.43114480 -193.92708870 -56.83014330 -18.65049750 -2.54113990 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 S - F 0 1 2 40.8648070 10.9329329 2.2294903 3.04999340 37.96775140 45.23406730 0.00000000 0.00000000 0.00000000 P - F 0 1 2 2 118.8598171 30.6847958 10.1762999 1.8272850 4.64069510 62.03135330 129.59094810 31.51868250 0.00000000 0.00000000 0.00000000 0.00000000 D - F 0 1 2 2 16.0081704 2.6488291 14.5555672 0.6703604 7.30544730 33.27857600 53.12969480 16.21188780 0.00000000 0.00000000 0.00000000 0.00000000 15 6 No pseudopotential on this center. 16 1 No pseudopotential on this center. 17 1 No pseudopotential on this center. 18 6 No pseudopotential on this center. 19 6 No pseudopotential on this center. 20 6 No pseudopotential on this center. 21 1 No pseudopotential on this center. 22 1 No pseudopotential on this center. 23 6 No pseudopotential on this center. 24 6 No pseudopotential on this center. 25 6 No pseudopotential on this center. 26 1 No pseudopotential on this center. 27 6 No pseudopotential on this center. 28 1 No pseudopotential on this center. 29 1 No pseudopotential on this center. 30 1 No pseudopotential on this center. 31 6 No pseudopotential on this center. 32 1 No pseudopotential on this center. 33 1 No pseudopotential on this center. 34 1 No pseudopotential on this center. 35 6 No pseudopotential on this center. 36 1 No pseudopotential on this center. 37 1 No pseudopotential on this center. 38 1 No pseudopotential on this center. 0.10000e-02 0.10000e-05 F 1 288 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 38 38 38 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 0 0 0 0 0 0 0 0 353.0867499999999 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8.525046 9.379612 9.290507 9.692433 5.992748 8.561934 9.140028 8.857193 2.155245 3.051043 3.041054 3.162941 3.146005 4.297293 4.288047 4.772690 5.843102 1.099630 1.764833 1.764593 0.000000 4.062308 3.385462 4.052085 3.679977 4.954798 4.332493 5.451779 5.184559 3.355157 5.562532 4.550147 6.341128 5.927952 4.006272 5.225571 6.006742 5.714819 3.820766 2.534466 4.292142 2.748437 5.384706 1.498653 3.794491 2.498939 2.684568 5.053569 5.895144 5.088207 5.500173 0.000000 4.909775 4.036249 5.047976 4.595996 6.024746 5.244199 6.528259 6.186398 4.091121 6.623206 5.314423 7.428645 6.886807 4.392874 6.053466 6.914118 6.408942 4.050862 2.656517 4.824582 2.409995 5.898552 2.163834 4.594635 3.422840 3.755631 5.039361 5.960593 4.852421 5.460486 1.097946 0.000000 3.144000 2.333232 3.333521 3.027573 4.439935 3.967432 5.123782 4.931954 2.556295 5.044702 4.285874 6.091981 5.801988 3.520647 4.362856 5.208292 4.806027 4.435849 3.257040 4.737036 3.539063 5.802219 2.140201 4.070560 2.759902 2.667075 5.719883 6.447788 5.733258 6.303511 1.104395 1.797157 0.000000 4.424188 3.912047 4.035707 3.375817 4.833505 3.696400 5.057698 4.556359 3.154993 5.593208 3.750742 5.941869 5.168024 4.974567 5.676240 6.336860 6.307668 4.478670 3.264520 4.828288 3.499717 5.904331 2.156728 4.178873 2.840451 2.760755 5.730805 6.611615 5.859455 6.016064 1.099228 1.775930 1.765498 0.000000 4.607722 5.225626 4.396866 5.278445 3.872529 5.669224 4.376309 5.270489 5.935287 3.509892 6.566600 4.451460 5.936873 4.536775 4.642765 4.655722 5.352314 3.818374 4.292108 2.531163 5.385171 2.742808 3.798570 1.499792 2.502363 2.695194 5.048602 5.090206 5.899553 5.477050 4.994368 5.909027 5.088842 5.238916 0.000000 4.895536 5.599011 4.335461 5.082502 3.585812 5.208175 3.746162 4.604798 5.870735 3.361569 6.081752 3.674825 5.132261 5.400604 5.061236 4.946486 5.913741 4.483129 4.815059 3.280508 5.889659 3.532905 4.153696 2.157532 2.812079 2.722099 5.742803 5.888746 6.621361 6.017319 5.202316 6.182001 5.346633 5.215612 1.098725 0.000000 3.874078 4.651819 3.816286 4.911307 3.276736 5.465873 4.048541 5.101444 5.577486 2.707337 6.451695 4.177577 5.888343 4.118997 3.688562 3.618767 4.395078 4.438245 4.768297 3.241347 5.836720 3.493658 4.126277 2.153046 2.817500 2.752755 5.706840 5.704893 6.452547 6.277687 5.149685 6.103082 5.004275 5.461378 1.101188 1.761686 0.000000 5.554293 6.171351 5.440119 6.368403 4.845928 6.744102 5.316152 6.270619 7.019622 4.343473 7.640653 5.243158 6.875597 5.087636 5.416873 5.365305 6.021739 4.047692 4.824638 2.652348 5.899140 2.401979 4.598914 2.164956 3.425686 3.765437 5.031836 4.861509 5.970995 5.415310 5.910554 6.752106 6.059398 6.205954 1.097328 1.776269 1.779594 0.000000 C17H19CsO C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 353.0867499999999 AuxInfo=1/0/N:27,31,35,19,20,25,18,23,24;15,8,6,7,4,5,1,3,2;14/E:(1,2,3)(4,5,6)(7,8,9);(3,4)(5,6);/CRV:4.3,5.3,6.3,7.3,8.3,9.3;1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9-1;/rA:38nCOC3C3C3C3C3C3HHHHHCs3CHHC3C3C3HHC3C3C3HCHHHCHHHCHHH/rB:s1;s1;s3;s3;s4;s5;s6s7;s4;s5;s6;s7;s8;s1s2;s1s14;s15;s15;;s18;s18;s19;s20;s19;s20;s23s24;s25;s18;s27;s27;s27;s23;s31;s31;s31;s24;s35;s35;s35;/rC:1.7993,-1.6468,-.0469;1.1704,-1.871,1.0428;2.7825,-.4992,-.0251;3.246,-.0512,1.2156;3.2082,.1854,-1.17;4.1052,1.038,1.3148;4.0581,1.2826,-1.0761;4.5111,1.7156,.1682;2.8996,-.5806,2.102;2.8438,-.1271,-2.1487;4.4571,1.3644,2.2937;4.3637,1.8084,-1.9809;5.1743,2.5768,.2424;-1.5581,-1.7601,-.0916;1.6295,-2.3328,-1.2356;2.2895,-2.1844,-2.0883;1.0664,-3.2704,-1.2271;-2.8809,2.0254,.1207;-2.1855,1.6684,1.2799;-2.1844,2.0712,-1.0904;-2.7232,1.6129,2.2301;-2.7206,2.3328,-2.006;-.815,1.3957,1.2517;-.8136,1.8074,-1.1493;-.1433,1.4824,.0308;.9265,1.2609,-.0033;-4.3383,2.3775,.1785;-4.8548,2.1353,-.7597;-4.8529,1.8561,.9963;-4.4777,3.4547,.3502;-.0696,.938,2.4686;-.727,.8489,3.3435;.4072,-.0377,2.2676;.7412,1.6343,2.7258;-.0632,1.817,-2.4478;.7838,2.516,-2.4146;.3613,.8237,-2.6617;-.7046,2.1022,-3.2913;/R:/0/N:27,31,35,19,20,25,18,23,24;8,6,7,4,5,15,3,1,14,2/E:(1,2,3)(4,5,6)(7,8,9);(2,3)(4,5)/CRV:4.3,5.3,6.3,7.3,8.3,9.3;1.3,2.3,3.3,4.3,5.3,7.3,9.3 0.3516527 0.2071934 0.1646102 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Defaulting to unpruned grid for atomic number 55. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 316 316 316 316 316 MxSgAt= 38 MxSgA2= 38. NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Defaulting to unpruned grid for atomic number 55. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 319 319 319 319 319 MxSgAt= 38 MxSgA2= 38. 1 -6.22541044e+00 -5.79847633e-01 1.16567504e-01 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 6 8 6 6 6 6 6 6 1 1 1 1 1 55 6 1 1 6 6 6 1 1 6 6 6 1 6 1 1 1 6 1 1 1 6 1 1 1 -0.034631125 0.051487726 0.030134072 0.017949807 -0.029551428 -0.012401562 0.001150591 -0.000638763 -0.000806789 0.000367232 0.000149408 0.002639772 0.001062310 -0.000171661 0.002412140 -0.000077271 0.001034181 -0.000875133 0.000134451 -0.000672467 0.001030598 0.000101046 -0.000617646 -0.000653066 0.002697873 0.000330776 -0.002315490 -0.000842516 -0.000181504 -0.000446577 -0.000252757 -0.000181697 -0.000527264 0.000300647 -0.000697797 -0.000025867 0.000164388 -0.000388254 0.000152786 0.002364939 -0.007921079 0.002051248 0.010144789 -0.012367155 -0.018182442 0.001573705 0.000442250 -0.003673470 -0.001509633 -0.000324548 0.000819547 0.000484611 0.000318471 0.000188024 -0.000629863 -0.000443270 -0.000444886 -0.000299729 0.000340705 -0.000105885 -0.000074196 0.000396798 0.000160259 -0.000256673 -0.000070400 0.000097610 0.001321861 0.000060735 -0.000105395 0.000822372 -0.000086822 0.000221011 -0.000615833 -0.000679422 -0.000411937 0.000225119 0.000255150 -0.000134782 0.000163525 -0.000236191 -0.000012176 -0.000045395 0.000122761 0.000091206 -0.000121302 0.000302540 -0.000080325 0.000002970 -0.000235573 -0.000066016 0.000769464 0.000019013 0.000021727 -0.000200672 -0.000391681 0.000366963 -0.001648415 0.000905738 0.001038049 -0.000346762 -0.000345246 -0.000568603 -0.000284384 -0.001490550 0.000822171 0.000407087 0.000173574 -0.001248385 0.000135037 0.001763759 0.000850575 -0.000507298 -0.000410430 -0.000011708 0.051487726 0.007747143 (Enter /prod/nvhpc-24.5/gaussian/16a3/g16/l716.exe) Closed 1 1 1 -753.806553719922 -753.806554150528 -0.000000430606 -753.806554156907 -0.000000006379 -753.806554159703 -0.000000002796 -753.806554159919 -0.000000000216 -753.806554159943 -0.000000000024 -753.806554160013 -0.000000000071 -753.806554160 7 7.343189401195e+02 -4.489491565499e+03 1.629547646591e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 12884901888 LenX= 12884683160 LenY= 12884580319 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) PT43375.700S 2025-06-10T20:18:32.000 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 31 32 33 34 35 36 37 38 C O C C C C C C H H H H H Cs C H H C C C H H C C C H C H H H C H H H C H H H 0.427349 -0.775066 0.069750 -0.199079 -0.207635 -0.176574 -0.179266 -0.176311 0.156145 0.147219 0.149375 0.149846 0.149198 0.851149 -0.594850 0.098577 0.056943 0.180548 -0.289041 -0.283762 0.158544 0.161596 0.154553 0.175769 -0.302122 0.174432 -0.610588 0.186960 0.183600 0.208174 -0.608634 0.189784 0.183337 0.207993 -0.612012 0.197672 0.206617 0.189809 -0.00000 -19.11586 -10.26117 -10.25767 -10.25572 -10.25296 -10.24364 -10.24248 -10.24200 -10.23518 -10.23278 -10.22926 -10.22845 -10.22779 -10.22488 -10.22380 -10.22239 -10.21836 -10.16009 -0.98821 -0.94978 -0.87174 -0.83948 -0.79142 -0.78729 -0.74058 -0.72941 -0.70616 -0.68553 -0.68216 -0.67028 -0.59261 -0.58108 -0.57877 -0.57573 -0.51893 -0.50637 -0.50383 -0.50082 -0.49836 -0.48408 -0.47499 -0.43719 -0.43512 -0.43330 -0.42414 -0.41826 -0.41350 -0.41006 -0.40906 -0.40620 -0.40122 -0.40008 -0.39307 -0.37014 -0.36655 -0.36010 -0.34645 -0.34089 -0.33892 -0.33412 -0.32112 -0.31746 -0.31239 -0.24835 -0.24488 -0.23872 -0.22986 -0.19446 -0.15608 -0.05313 -0.03069 -0.02498 -0.01281 0.00208 0.00808 0.01592 0.02819 0.03397 0.03985 0.05574 0.12064 0.12286 0.12853 0.13788 0.14133 0.14857 0.15059 0.16822 0.17232 0.17837 0.18302 0.18910 0.19118 0.19429 0.19574 0.20308 0.20804 0.21086 0.22029 0.23045 0.25168 0.26044 0.26440 0.27297 0.27786 0.30409 0.32857 0.33286 0.33740 0.34304 0.35254 0.38218 0.38505 0.38996 0.39464 0.41012 0.44287 0.48858 0.50679 0.52175 0.53621 0.54598 0.55041 0.55281 0.56430 0.56741 0.57563 0.57854 0.58309 0.58783 0.59423 0.60585 0.61297 0.61882 0.62387 0.63117 0.63645 0.63915 0.64105 0.64775 0.65815 0.66220 0.67313 0.67754 0.68658 0.71374 0.72406 0.72602 0.73173 0.73317 0.74665 0.75276 0.75686 0.76125 0.76415 0.79636 0.79841 0.81133 0.82268 0.82646 0.82871 0.83039 0.83576 0.84433 0.84875 0.85772 0.86348 0.87656 0.88082 0.89381 0.89499 0.90906 0.91073 0.92076 0.92651 0.94575 0.95590 0.97867 0.98689 0.99993 1.00151 1.01225 1.01886 1.02661 1.03488 1.07763 1.10147 1.11223 1.11594 1.13689 1.15839 1.16026 1.18076 1.18616 1.19496 1.19852 1.21571 1.22352 1.25223 1.26505 1.27155 1.29023 1.30721 1.34572 1.35986 1.36390 1.38712 1.39177 1.40333 1.41761 1.43206 1.44653 1.44965 1.48149 1.49257 1.49995 1.51671 1.51948 1.52283 1.53388 1.53999 1.58365 1.71075 1.76280 1.77243 1.80155 1.80769 1.82266 1.84285 1.84464 1.85174 1.86252 1.87205 1.87415 1.88148 1.88251 1.88699 1.89151 1.90461 1.91086 1.92982 1.93614 1.95646 1.97648 2.01100 2.04172 2.04981 2.06347 2.06784 2.08247 2.09106 2.10683 2.12588 2.12934 2.13921 2.15126 2.16159 2.17032 2.19583 2.19918 2.20274 2.21026 2.23605 2.27385 2.28533 2.30039 2.30457 2.30763 2.31606 2.32548 2.33634 2.35669 2.36908 2.37330 2.37734 2.43964 2.45257 2.49336 2.57423 2.59543 2.61880 2.64537 2.65366 2.66427 2.66993 2.67447 2.71056 2.76792 2.76945 2.80241 2.80408 2.81004 2.82943 2.83454 2.90978 2.96044 3.02509 3.10809 3.11417 3.19439 3.39930 3.42051 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 C O C C C C C C H H H H H Cs C H H C C C H H C C C H C H H H C H H H C H H H 0.401386 -0.687264 0.062663 -0.200737 -0.207080 -0.174603 -0.177622 -0.175072 0.162587 0.143327 0.155700 0.154444 0.155599 0.836605 -0.635474 0.114065 0.094397 0.181372 -0.302922 -0.294630 0.150251 0.149770 0.145505 0.170028 -0.235942 0.145861 -0.609571 0.179430 0.178207 0.204700 -0.619990 0.165136 0.212913 0.193703 -0.602514 0.198363 0.191884 0.175525 -0.00000 -4.45322966e+00 6.40467020e-02 -5.20215299e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -11.3190 0.1628 -1.3223 11.3971 -122.3200 -130.2238 -125.9448 22.4682 0.2053 0.2881 3.8428 -4.0609 0.2181 22.4682 0.2053 0.2881 -203.2755 -135.8398 -0.9899 -88.3318 -23.0612 2.7552 -44.2974 -26.4075 -7.6096 -0.3636 -5184.9189 -2315.9313 -1301.3443 328.4150 36.7114 337.9387 -10.3873 23.5452 -12.1578 -1145.9492 -1018.1556 -611.4214 -1.9811 13.8184 95.5963 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -753.8065542 2.871E-9 3.728E-6 -0.3393549,-10.4588017,10.7981566,-5.9198528,1.596235,-11.7098726 C01 [X(C17H19Cs1O1)] 0.4793103 3.952322 -2.0628603 -0.000003050 -0.000005826 0.000005088 0.000000698 -0.000001011 0.000004845 0.000001594 0.000002755 0.000004015 0.000002193 0.000000570 0.000001114 0.000002365 0.000002164 0.000000667 0.000004275 0.000001334 0.000005291 0.000001704 0.000003540 0.000006993 0.000006568 0.000002104 0.000001563 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0.000004519 0.000001092 0.000001562 -0.000004074 -0.000000251 -0.000001424 -0.000004630 -0.000001397 0.000002072 -0.000005363 353.0867499999999 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Gaussian 16 GINC-AMD31 ALLEDOS opt freq ES64L-G16RevA.03 108 C1[X(C17H19CsO)] RM06 GenECP Freq #PGeom=AllCheck Guess=TCheck SCRF=Check GenChk RM06/GenECP Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 353.0867499999999 AuxInfo=1/0/N:27,31,35,19,20,25,18,23,24;15,8,6,7,4,5,1,3,2;14/E:(1,2,3)(4,5,6)(7,8,9);(3,4)(5,6);/CRV:4.3,5.3,6.3,7.3,8.3,9.3;1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9-1;/rA:38nCOC3C3C3C3C3C3HHHHHCs3CHHC3C3C3HHC3C3C3HCHHHCHHHCHHH/rB:s1;s1;s3;s3;s4;s5;s6s7;s4;s5;s6;s7;s8;s1s2;s1s14;s15;s15;;s18;s18;s19;s20;s19;s20;s23s24;s25;s18;s27;s27;s27;s23;s31;s31;s31;s24;s35;s35;s35;/rC:-.4873,-.7792,-1.9599;-1.587,-.1355,-2.0582;-.0792,-1.1925,-.5647;-1.0653,-1.2343,.4258;1.2399,-1.474,-.1887;-.7515,-1.5478,1.744;1.5615,-1.7768,1.1303;.5666,-1.8147,2.105;-2.0864,-1.0008,.128;2.0326,-1.4255,-.9353;-1.5394,-1.5794,2.4968;2.5982,-1.9778,1.4013;.8185,-2.0487,3.1388;-.5086,2.1887,-3.5343;.3646,-1.0906,-3.0037;1.2162,-1.7564,-2.8762;.0082,-.9649,-4.0301;.6783,4.9555,-.877;-.5266,4.3642,-.4853;1.8256,4.1595,-.9388;-1.4339,4.9729,-.4493;2.7699,4.6065,-1.2596;-.5921,3.0155,-.1247;1.7919,2.8093,-.5809;.5793,2.2569,-.1664;.5363,1.1987,.1038;.7449,6.4194,-1.1994;1.5249,6.6397,-1.94;-.2106,6.7968,-1.5868;.9806,7.0107,-.3027;-1.8873,2.3471,.2239;-2.7377,3.038,.1545;-2.0563,1.489,-.4505;-1.8652,1.9414,1.2453;3.0077,1.9365,-.6786;3.2393,1.4645,.2862;2.8439,1.1162,-1.3948;3.8929,2.4989,-1.0014;/R:/0/N:27,31,35,19,20,25,18,23,24;8,6,7,4,5,15,3,1,14,2/E:(1,2,3)(4,5,6)(7,8,9);(2,3)(4,5)/CRV:4.3,5.3,6.3,7.3,8.3,9.3;1.3,2.3,3.3,4.3,5.3,7.3,9.3 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 31 32 33 34 35 36 37 38 12 16 12 12 12 12 12 12 1 1 1 1 1 133 12 1 1 12 12 12 1 1 12 12 12 1 12 1 1 1 12 1 1 1 12 1 1 1 12.0000000 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 132.9054290 12.0000000 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 1 1 1 1 1 0 0 1 1 0 0 0 1 1 0 0 0 1 0 1 1 1 0 1 1 1 0 1 1 1 3.6000000 5.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 0.0000000 3.6000000 1.0000000 1.0000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 3.6000000 3.6000000 3.6000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 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/353441/Gau-39678.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 1 1 1 2 3 3 4 4 5 5 6 6 7 7 8 14 14 15 15 18 18 18 19 19 20 20 23 23 24 24 25 27 27 27 31 31 31 35 35 35 2 3 15 14 4 5 6 9 7 10 8 11 8 12 13 23 25 16 17 19 20 27 21 23 22 24 25 31 25 35 26 28 29 30 32 33 34 36 37 38 1.278 1.5113 1.3829 2.9569 1.3982 1.4003 1.3908 1.089 1.391 1.0901 1.3924 1.0902 1.3932 1.0902 1.0895 3.5094 3.5399 1.0885 1.0937 1.3981 1.3978 1.5005 1.0932 1.3976 1.0929 1.3972 1.3962 1.4987 1.3955 1.4998 1.093 1.0979 1.098 1.0996 1.0979 1.1044 1.0992 1.0987 1.1012 1.0973 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 2 2 3 1 1 1 4 3 3 6 3 3 7 4 4 8 5 5 8 6 6 7 2 2 1 1 16 19 19 20 18 18 21 18 18 22 14 14 19 19 25 20 20 25 14 14 23 23 24 18 18 18 28 28 29 23 23 23 32 32 33 24 24 24 36 36 37 1 1 1 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 14 14 15 15 15 18 18 18 19 19 19 20 20 20 23 23 23 23 23 24 24 24 25 25 25 25 25 27 27 27 27 27 27 31 31 31 31 31 31 35 35 35 35 35 35 3 15 15 14 4 5 5 6 9 9 7 10 10 8 11 11 8 12 12 7 13 13 23 25 16 17 17 20 27 27 21 23 23 22 24 24 19 31 25 31 31 25 35 35 24 26 24 26 26 28 29 30 29 30 30 32 33 34 33 34 34 36 37 38 37 38 38 116.1737 125.835 117.9651 96.9177 118.1473 123.8653 117.9123 121.2657 117.4574 121.2733 121.0775 119.4897 119.4063 120.164 119.8627 119.9726 120.2735 119.7167 120.0082 119.3023 120.4011 120.2965 72.0319 69.6528 122.095 118.7988 115.7962 118.6134 120.7347 120.6419 119.2753 121.3846 119.3362 119.2928 121.2792 119.422 88.5995 98.1332 118.51 122.0683 119.3209 118.6571 121.7465 119.5592 89.5463 101.7981 121.5204 119.0537 119.4002 111.8514 111.8673 111.0339 108.1383 106.8511 106.829 111.9615 109.6808 111.3075 109.3766 107.8563 106.4856 111.3223 110.8122 112.0094 106.4127 107.9667 108.0848 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 3 15 2 2 15 15 2 2 3 3 1 1 1 1 5 5 1 1 4 4 3 3 9 9 3 3 10 10 4 4 11 11 5 5 12 12 2 2 2 2 20 20 27 27 19 19 27 27 19 19 19 20 20 20 18 18 18 21 21 21 18 18 22 22 19 19 31 31 14 14 14 19 19 19 25 25 25 20 20 20 35 35 35 20 20 20 25 25 25 1 1 1 1 1 1 1 1 1 1 2 2 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 14 14 14 14 18 18 18 18 18 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 20 23 23 23 23 23 23 23 23 23 23 23 23 23 24 24 24 24 24 24 24 24 24 24 24 24 2 2 3 3 3 3 15 15 15 15 14 14 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 23 23 25 25 19 19 19 19 20 20 20 20 27 27 27 27 27 27 23 23 23 23 23 23 24 24 24 24 25 25 25 25 31 31 31 31 31 31 31 31 31 25 25 25 25 25 25 35 35 35 35 35 35 14 14 4 5 4 5 16 17 16 17 23 25 6 9 6 9 7 10 7 10 8 11 8 11 8 12 8 12 7 13 7 13 6 13 6 13 19 31 24 26 21 23 21 23 22 24 22 24 28 29 30 28 29 30 14 25 31 14 25 31 25 35 25 35 24 26 24 26 32 33 34 32 33 34 32 33 34 14 23 26 14 23 26 36 37 38 36 37 38 126.0437 -52.0464 19.6253 -157.1514 -162.1277 21.0955 -171.4934 -12.9095 10.4473 169.0312 -96.1739 -72.1024 -177.1061 2.2138 -0.1346 179.1853 176.3524 -1.763 -0.4314 -178.5469 0.6664 -179.6502 -178.6275 1.056 0.4686 -179.0866 178.5856 -0.9696 -0.6264 179.2498 179.6906 -0.4332 0.0674 -179.8089 179.6213 -0.255 -160.5797 -38.372 145.5982 25.6073 -178.9853 1.7343 2.1617 -177.1187 178.9938 -1.9025 -2.1521 176.9516 -150.719 -29.2288 90.0174 30.4514 151.9416 -88.8122 -77.8012 -0.2034 -176.5256 102.9188 -179.4834 4.1945 0.535 178.3085 179.6375 -2.589 -1.2252 -179.3716 175.2003 -2.9461 -93.2667 28.3448 145.9255 0.1963 121.8078 -120.6114 -176.097 -54.4854 63.0953 75.8927 1.0635 179.2036 -101.9307 -176.7599 1.3802 124.0534 -117.7267 3.0601 -58.1927 60.0273 -179.186 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00018 0.00083 0.00250 0.00312 0.00525 0.00946 0.01230 0.01416 0.01508 0.01529 0.01549 0.01621 0.01658 0.01692 0.01773 0.01796 0.01905 0.01942 0.02048 0.02148 0.02238 0.02321 0.02400 0.02444 0.02541 0.02557 0.02693 0.02799 0.02939 0.03642 0.04103 0.04381 0.04951 0.05623 0.05643 0.05813 0.05848 0.06177 0.08742 0.10069 0.10227 0.10596 0.10782 0.11464 0.11477 0.11738 0.11943 0.12236 0.12245 0.12304 0.12397 0.12556 0.14084 0.14250 0.14299 0.14703 0.15118 0.15908 0.16899 0.17149 0.17762 0.18119 0.18614 0.18827 0.18939 0.19236 0.19896 0.20663 0.24187 0.29158 0.30416 0.32113 0.32220 0.32826 0.33069 0.33264 0.33340 0.33503 0.33741 0.33886 0.33916 0.34110 0.34277 0.34454 0.34847 0.35005 0.35093 0.35251 0.35256 0.35369 0.35542 0.35703 0.35898 0.37859 0.38600 0.40401 0.42678 0.42747 0.43611 0.46991 0.47406 0.48113 0.48408 0.49128 0.51326 0.52189 0.55491 0.67816 Angle between quadratic step and forces= 77.81 degrees. 1 2 0.00040217 0.00000009 0.00000006 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 2.41510 2.85595 2.61328 5.58781 2.64227 2.64610 2.62828 2.05792 2.62862 2.05991 2.63125 2.06022 2.63286 2.06015 2.05887 6.63186 6.68944 2.05689 2.06686 2.64206 2.64144 2.83551 2.06581 2.64116 2.06521 2.64036 2.63846 2.83204 2.63712 2.83420 2.06538 2.07481 2.07484 2.07800 2.07482 2.08700 2.07724 2.07629 2.08094 2.07365 2.02761 2.19624 2.05888 1.69153 2.06206 2.16186 2.05796 2.11649 2.05002 2.11662 2.11320 2.08549 2.08403 2.09726 2.09200 2.09392 2.09917 2.08945 2.09454 2.08222 2.10140 2.09957 1.25719 1.21567 2.13096 2.07343 2.02102 2.07019 2.10722 2.10560 2.08175 2.11856 2.08281 2.08205 2.11672 2.08431 1.54635 1.71275 2.06839 2.13049 2.08254 2.07096 2.12488 2.08670 1.56288 1.77671 2.12093 2.07788 2.08393 1.95217 1.95245 1.93791 1.88737 1.86490 1.86452 1.95410 1.91429 1.94268 1.90898 1.88245 1.85852 1.94294 1.93404 1.95493 1.85725 1.88437 1.88644 2.19988 -0.90838 0.34253 -2.74281 -2.82966 0.36819 -2.99313 -0.22531 0.18234 2.95015 -1.67855 -1.25842 -3.09108 0.03864 -0.00235 3.12737 3.07793 -0.03077 -0.00753 -3.11623 0.01163 -3.13549 -3.11764 0.01843 0.00818 -3.12565 3.11691 -0.01692 -0.01093 3.12850 3.13619 -0.00756 0.00118 -3.13826 3.13498 -0.00445 -2.80264 -0.66972 2.54117 0.44693 -3.12388 0.03027 0.03773 -3.09130 3.12403 -0.03321 -0.03756 3.08839 -2.63054 -0.51014 1.57110 0.53148 2.65188 -1.55007 -1.35789 -0.00355 -3.08095 1.79627 -3.13258 0.07321 0.00934 3.11207 3.13527 -0.04519 -0.02138 -3.13062 3.05782 -0.05142 -1.62781 0.49471 2.54688 0.00343 2.12595 -2.10507 -3.07347 -0.95095 1.10122 1.32458 0.01856 3.12769 -1.77903 -3.08504 0.02409 2.16514 -2.05472 0.05341 -1.01565 1.04767 -3.12739 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -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 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 -0.00001 -0.00002 0.00002 -0.00009 -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 0.00005 0.00003 -0.00004 0.00002 -0.00000 -0.00001 0.00002 -0.00002 0.00000 0.00002 0.00001 0.00000 -0.00001 0.00018 0.00002 -0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00002 0.00007 -0.00021 0.00001 -0.00000 -0.00001 -0.00000 0.00001 -0.00000 0.00000 0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00004 0.00002 0.00002 -0.00001 -0.00002 0.00000 -0.00001 -0.00023 -0.00018 0.00005 0.00005 0.00000 -0.00001 -0.00005 -0.00001 0.00000 0.00005 -0.00034 -0.00031 0.00002 0.00002 0.00002 0.00003 -0.00002 -0.00007 -0.00003 -0.00008 -0.00001 -0.00002 -0.00001 -0.00002 0.00001 -0.00001 0.00007 0.00004 -0.00000 -0.00000 0.00000 0.00001 0.00000 -0.00000 0.00003 0.00003 0.00009 0.00012 0.00013 0.00015 -0.00004 0.00000 -0.00006 -0.00001 0.00002 0.00000 0.00004 0.00002 -0.00052 -0.00052 -0.00053 -0.00054 -0.00054 -0.00055 0.00008 -0.00005 -0.00006 0.00012 -0.00001 -0.00002 0.00004 0.00005 0.00002 0.00003 0.00010 0.00005 0.00011 0.00005 -0.00009 -0.00010 -0.00005 0.00014 0.00013 0.00017 0.00014 0.00012 0.00017 0.00016 -0.00009 -0.00004 0.00015 -0.00010 -0.00005 -0.00017 -0.00018 -0.00018 -0.00016 -0.00017 -0.00017 2.41510 2.85594 2.61328 5.58784 2.64227 2.64610 2.62828 2.05792 2.62863 2.05991 2.63125 2.06022 2.63285 2.06015 2.05887 6.63175 6.68881 2.05688 2.06686 2.64207 2.64143 2.83551 2.06581 2.64114 2.06521 2.64038 2.63846 2.83204 2.63709 2.83419 2.06538 2.07481 2.07484 2.07800 2.07482 2.08700 2.07724 2.07629 2.08096 2.07365 2.02760 2.19622 2.05890 1.69144 2.06205 2.16186 2.05796 2.11648 2.05002 2.11662 2.11320 2.08549 2.08404 2.09726 2.09200 2.09392 2.09917 2.08945 2.09454 2.08222 2.10140 2.09957 1.25720 1.21572 2.13099 2.07339 2.02105 2.07019 2.10721 2.10561 2.08173 2.11856 2.08283 2.08206 2.11672 2.08430 1.54653 1.71277 2.06838 2.13050 2.08254 2.07095 2.12487 2.08672 1.56294 1.77651 2.12094 2.07788 2.08392 1.95217 1.95246 1.93790 1.88737 1.86491 1.86451 1.95408 1.91428 1.94268 1.90898 1.88243 1.85857 1.94296 1.93405 1.95492 1.85723 1.88438 1.88643 2.19964 -0.90856 0.34258 -2.74276 -2.82966 0.36818 -2.99318 -0.22532 0.18234 2.95020 -1.67889 -1.25873 -3.09107 0.03866 -0.00233 3.12740 3.07791 -0.03084 -0.00756 -3.11631 0.01162 -3.13550 -3.11765 0.01841 0.00819 -3.12566 3.11698 -0.01688 -0.01094 3.12850 3.13620 -0.00756 0.00118 -3.13826 3.13501 -0.00442 -2.80256 -0.66960 2.54130 0.44708 -3.12392 0.03027 0.03767 -3.09132 3.12406 -0.03320 -0.03752 3.08841 -2.63107 -0.51066 1.57057 0.53093 2.65134 -1.55061 -1.35781 -0.00360 -3.08101 1.79639 -3.13259 0.07319 0.00938 3.11212 3.13529 -0.04515 -0.02129 -3.13058 3.05793 -0.05137 -1.62790 0.49461 2.54683 0.00357 2.12608 -2.10489 -3.07333 -0.95083 1.10139 1.32474 0.01847 3.12765 -1.77888 -3.08515 0.02404 2.16497 -2.05490 0.05323 -1.01581 1.04751 -3.12755 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000007 0.000002 0.001422 0.000402 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -4.004503e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 1 1 1 2 3 3 4 4 5 5 6 6 7 7 8 14 14 15 15 18 18 18 19 19 20 20 23 23 24 24 25 27 27 27 31 31 31 35 35 35 2 3 15 14 4 5 6 9 7 10 8 11 8 12 13 23 25 16 17 19 20 27 21 23 22 24 25 31 25 35 26 28 29 30 32 33 34 36 37 38 1.278 1.5113 1.3829 2.9569 1.3982 1.4003 1.3908 1.089 1.391 1.0901 1.3924 1.0902 1.3932 1.0902 1.0895 3.5094 3.5399 1.0885 1.0937 1.3981 1.3978 1.5005 1.0932 1.3976 1.0929 1.3972 1.3962 1.4987 1.3955 1.4998 1.093 1.0979 1.098 1.0996 1.0979 1.1044 1.0992 1.0987 1.1012 1.0973 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 2 2 3 1 1 1 4 3 3 6 3 3 7 4 4 8 5 5 8 6 6 7 2 2 1 1 16 19 19 20 18 18 21 18 18 22 14 14 19 19 25 20 20 25 14 14 23 23 24 18 18 18 28 28 29 23 23 23 32 32 33 24 24 24 36 36 37 1 1 1 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 14 14 15 15 15 18 18 18 19 19 19 20 20 20 23 23 23 23 23 24 24 24 25 25 25 25 25 27 27 27 27 27 27 31 31 31 31 31 31 35 35 35 35 35 35 3 15 15 14 4 5 5 6 9 9 7 10 10 8 11 11 8 12 12 7 13 13 23 25 16 17 17 20 27 27 21 23 23 22 24 24 19 31 25 31 31 25 35 35 24 26 24 26 26 28 29 30 29 30 30 32 33 34 33 34 34 36 37 38 37 38 38 116.1737 125.835 117.9651 96.9177 118.1473 123.8653 117.9123 121.2657 117.4574 121.2733 121.0775 119.4897 119.4063 120.164 119.8627 119.9726 120.2735 119.7167 120.0082 119.3023 120.4011 120.2965 72.0319 69.6528 122.095 118.7988 115.7962 118.6134 120.7347 120.6419 119.2753 121.3846 119.3362 119.2928 121.2792 119.422 88.5995 98.1332 118.51 122.0683 119.3209 118.6571 121.7465 119.5592 89.5463 101.7981 121.5204 119.0537 119.4002 111.8514 111.8673 111.0339 108.1383 106.8511 106.829 111.9615 109.6808 111.3075 109.3766 107.8563 106.4856 111.3223 110.8122 112.0094 106.4127 107.9667 108.0848 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 3 15 2 2 15 15 2 2 3 3 1 1 1 1 5 5 1 1 4 4 3 3 9 9 3 3 10 10 4 4 11 11 5 5 12 12 2 2 2 2 20 20 27 27 19 19 27 27 19 19 19 20 20 20 18 18 18 21 21 21 18 18 22 22 19 19 31 31 14 14 14 19 19 19 25 25 25 20 20 20 35 35 35 20 20 20 25 25 1 1 1 1 1 1 1 1 1 1 2 2 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 14 14 14 14 18 18 18 18 18 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 20 23 23 23 23 23 23 23 23 23 23 23 23 23 24 24 24 24 24 24 24 24 24 24 24 2 2 3 3 3 3 15 15 15 15 14 14 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 23 23 25 25 19 19 19 19 20 20 20 20 27 27 27 27 27 27 23 23 23 23 23 23 24 24 24 24 25 25 25 25 31 31 31 31 31 31 31 31 31 25 25 25 25 25 25 35 35 35 35 35 14 14 4 5 4 5 16 17 16 17 23 25 6 9 6 9 7 10 7 10 8 11 8 11 8 12 8 12 7 13 7 13 6 13 6 13 19 31 24 26 21 23 21 23 22 24 22 24 28 29 30 28 29 30 14 25 31 14 25 31 25 35 25 35 24 26 24 26 32 33 34 32 33 34 32 33 34 14 23 26 14 23 26 36 37 38 36 37 126.0437 -52.0464 19.6253 -157.1514 -162.1277 21.0955 -171.4934 -12.9095 10.4473 169.0312 -96.1739 -72.1024 -177.1061 2.2138 -0.1346 179.1853 176.3524 -1.763 -0.4314 -178.5469 0.6664 -179.6502 -178.6275 1.056 0.4686 -179.0866 178.5856 -0.9696 -0.6264 179.2498 179.6906 -0.4332 0.0674 -179.8089 179.6213 -0.255 -160.5797 -38.372 145.5982 25.6073 -178.9853 1.7343 2.1617 -177.1187 178.9938 -1.9025 -2.1521 176.9516 -150.719 -29.2288 90.0174 30.4514 151.9416 -88.8122 -77.8012 -0.2034 -176.5256 102.9188 -179.4834 4.1945 0.535 178.3085 179.6375 -2.589 -1.2252 -179.3716 175.2003 -2.9461 -93.2667 28.3448 145.9255 0.1963 121.8078 -120.6114 -176.097 -54.4854 63.0953 75.8927 1.0635 179.2036 -101.9307 -176.7599 1.3802 124.0534 -117.7267 3.0601 -58.1927 60.0273 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 1.278014 0.000000 1.511301 2.370921 0.000000 2.496554 2.765836 1.398228 0.000000 2.569675 3.643910 1.400257 2.397666 0.000000 3.792022 4.141193 2.430648 1.390824 2.775989 0.000000 3.839585 4.772185 2.430324 2.773194 1.391006 2.403915 0.000000 4.325037 4.978900 2.816211 2.412330 2.414551 1.392398 1.393249 0.000000 2.639200 2.403639 2.131934 1.089002 3.374660 2.166298 3.861876 3.407232 0.000000 2.796023 4.003366 2.156780 3.389126 1.090058 3.865833 2.147581 3.397597 4.275197 0.000000 4.648613 4.778634 3.413858 2.152434 3.866182 1.090220 3.394378 2.155020 2.499096 4.956044 0.000000 4.717488 5.733942 3.413259 3.863309 2.151009 3.394441 1.090182 2.156133 4.951873 2.466694 4.298618 0.000000 5.414177 6.037841 3.905700 3.401785 3.402884 2.158976 2.158634 1.089506 4.312970 4.296529 2.488415 2.488109 0.000000 3.359636 2.956943 4.520538 5.263905 5.259796 6.471507 6.462880 6.998829 5.106304 5.125898 7.185748 7.167401 8.015378 0.000000 1.382886 2.369619 2.481231 3.718479 2.972839 4.898544 4.358218 5.163705 3.977821 2.678269 5.841266 5.018033 6.233333 3.434764 0.000000 2.167169 3.339839 2.709163 4.047396 2.702463 5.026127 4.021478 5.023713 4.528070 2.131521 6.041079 4.500716 6.035218 4.355591 1.088457 0.000000 2.136795 2.668551 3.474027 4.591335 4.066074 5.852983 5.449973 6.218763 4.656005 3.726739 6.736005 6.102010 7.295491 3.233879 1.093737 1.848547 0.000000 5.951280 5.696049 6.202376 6.561284 6.490607 7.155885 7.080503 7.398634 6.643131 6.523415 7.681498 7.546368 8.074988 4.015622 6.416942 7.023926 6.741111 0.000000 5.350742 4.883230 5.575269 5.697652 6.106831 6.322357 6.684498 6.788449 5.620742 6.346097 6.726448 7.317424 7.487929 3.745632 6.073891 6.798202 6.422737 1.398119 0.000000 5.548208 5.598740 5.693185 6.269915 5.713336 6.812615 6.292112 6.822027 6.562816 5.588832 7.487405 6.613588 7.495511 4.008643 5.827724 6.254793 6.254509 1.397790 2.404235 0.000000 6.021961 5.357929 6.313524 6.279372 6.984255 6.913455 7.551581 7.523131 6.036905 7.293325 7.184932 8.245906 8.200693 4.257351 6.820986 7.628627 7.082321 2.155126 1.093180 3.394949 0.000000 6.332847 6.488959 6.498359 7.187703 6.360829 7.700406 6.922291 7.576643 7.546554 6.085513 8.422887 7.103714 8.212479 4.665678 6.425310 6.746353 6.807593 2.154759 3.394826 1.092863 4.296821 0.000000 4.216452 3.828464 4.261905 4.311301 4.849310 4.933648 5.401756 5.444642 4.292739 5.221929 5.374239 6.118762 6.187581 3.509431 5.105339 5.797555 5.608616 2.437914 1.397642 2.795826 2.155357 3.888687 0.000000 4.469200 4.719271 4.417705 5.052476 4.336529 5.555027 4.900393 5.486018 5.482795 4.256421 6.311152 5.243640 6.195477 3.794744 4.808013 5.142509 5.415129 2.435999 2.793280 1.397219 3.886459 2.155640 2.436002 0.000000 3.684000 3.741029 3.534193 3.904272 3.788974 4.460496 4.349331 4.662248 4.219627 4.032755 5.128200 4.946306 5.433182 3.539899 4.393448 4.884150 5.063050 2.792385 2.401180 2.402040 3.392643 3.393262 1.396211 1.395503 0.000000 3.036233 3.311021 2.558070 2.930541 2.779223 3.448455 3.310363 3.617449 3.423026 3.194563 4.213405 4.003139 4.453816 3.912487 3.863616 4.251533 4.695707 3.885310 3.390749 3.393454 4.293272 4.296570 2.150833 2.153939 1.092953 0.000000 7.342801 7.010171 7.682698 8.031004 7.973284 8.624344 8.559957 8.874170 8.052222 7.954319 9.102793 8.983994 9.514979 4.992251 7.733146 8.359299 7.942586 1.500489 2.520016 2.518575 2.720709 2.718651 3.811732 3.809448 4.292027 5.384959 0.000000 7.686957 7.456639 8.112252 8.620068 8.305486 9.262235 8.959138 9.421072 8.700333 8.143404 9.829993 9.304741 10.088703 5.146726 7.888988 8.453760 8.031160 2.164095 3.391557 2.691533 3.708774 2.479318 4.572963 4.073143 4.821740 5.895677 1.097942 0.000000 7.590159 7.083274 8.055463 8.323357 8.512614 9.001015 9.166753 9.401586 8.201288 8.547657 9.412819 9.685631 10.081314 5.011602 8.034276 8.766678 8.140117 2.164302 2.688938 3.394320 2.473194 3.713215 4.072015 4.574053 4.822059 5.895271 1.097957 1.778076 0.000000 8.098347 7.793754 8.275542 8.526179 8.489446 8.968659 8.922515 9.157254 8.589326 8.525046 9.379612 9.290507 9.692433 5.992748 8.561934 9.140028 8.857193 2.155245 3.051043 3.041054 3.162941 3.146005 4.297293 4.288047 4.772690 5.843102 1.099630 1.764833 1.764593 0.000000 4.062308 3.385462 4.052085 3.679977 4.954798 4.332493 5.451779 5.184559 3.355157 5.562532 4.550147 6.341128 5.927952 4.006272 5.225571 6.006742 5.714819 3.820766 2.534466 4.292142 2.748437 5.384706 1.498653 3.794491 2.498939 2.684568 5.053569 5.895144 5.088207 5.500173 0.000000 4.909775 4.036249 5.047976 4.595996 6.024746 5.244199 6.528259 6.186398 4.091121 6.623206 5.314423 7.428645 6.886807 4.392874 6.053466 6.914118 6.408942 4.050862 2.656517 4.824582 2.409995 5.898552 2.163834 4.594635 3.422840 3.755631 5.039361 5.960593 4.852421 5.460486 1.097946 0.000000 3.144000 2.333232 3.333521 3.027573 4.439935 3.967432 5.123782 4.931954 2.556295 5.044702 4.285874 6.091981 5.801988 3.520647 4.362856 5.208292 4.806027 4.435849 3.257040 4.737036 3.539063 5.802219 2.140201 4.070560 2.759902 2.667075 5.719883 6.447788 5.733258 6.303511 1.104395 1.797157 0.000000 4.424188 3.912047 4.035707 3.375817 4.833505 3.696400 5.057698 4.556359 3.154993 5.593208 3.750742 5.941869 5.168024 4.974567 5.676240 6.336860 6.307668 4.478670 3.264520 4.828288 3.499717 5.904331 2.156728 4.178873 2.840451 2.760755 5.730805 6.611615 5.859455 6.016064 1.099228 1.775930 1.765498 0.000000 4.607722 5.225626 4.396866 5.278445 3.872529 5.669224 4.376309 5.270489 5.935287 3.509892 6.566600 4.451460 5.936873 4.536775 4.642765 4.655722 5.352314 3.818374 4.292108 2.531163 5.385171 2.742808 3.798570 1.499792 2.502363 2.695194 5.048602 5.090206 5.899553 5.477050 4.994368 5.909027 5.088842 5.238916 0.000000 4.895536 5.599011 4.335461 5.082502 3.585812 5.208175 3.746162 4.604798 5.870735 3.361569 6.081752 3.674825 5.132261 5.400604 5.061236 4.946486 5.913741 4.483129 4.815059 3.280508 5.889659 3.532905 4.153696 2.157532 2.812079 2.722099 5.742803 5.888746 6.621361 6.017319 5.202316 6.182001 5.346633 5.215612 1.098725 0.000000 3.874078 4.651819 3.816286 4.911307 3.276736 5.465873 4.048541 5.101444 5.577486 2.707337 6.451695 4.177577 5.888343 4.118997 3.688562 3.618767 4.395078 4.438245 4.768297 3.241347 5.836720 3.493658 4.126277 2.153046 2.817500 2.752755 5.706840 5.704893 6.452547 6.277687 5.149685 6.103082 5.004275 5.461378 1.101188 1.761686 0.000000 5.554293 6.171351 5.440119 6.368403 4.845928 6.744102 5.316152 6.270619 7.019622 4.343473 7.640653 5.243158 6.875597 5.087636 5.416873 5.365305 6.021739 4.047692 4.824638 2.652348 5.899140 2.401979 4.598914 2.164956 3.425686 3.765437 5.031836 4.861509 5.970995 5.415310 5.910554 6.752106 6.059398 6.205954 1.097328 1.776269 1.779594 0.000000 C17H19CsO C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 353.0867499999999 AuxInfo=1/0/N:27,31,35,19,20,25,18,23,24;15,8,6,7,4,5,1,3,2;14/E:(1,2,3)(4,5,6)(7,8,9);(3,4)(5,6);/CRV:4.3,5.3,6.3,7.3,8.3,9.3;1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9-1;/rA:38nCOC3C3C3C3C3C3HHHHHCs3CHHC3C3C3HHC3C3C3HCHHHCHHHCHHH/rB:s1;s1;s3;s3;s4;s5;s6s7;s4;s5;s6;s7;s8;s1s2;s1s14;s15;s15;;s18;s18;s19;s20;s19;s20;s23s24;s25;s18;s27;s27;s27;s23;s31;s31;s31;s24;s35;s35;s35;/rC:1.7993,-1.6468,-.0469;1.1704,-1.871,1.0428;2.7825,-.4992,-.0251;3.246,-.0512,1.2156;3.2082,.1854,-1.17;4.1052,1.038,1.3148;4.0581,1.2826,-1.0761;4.5111,1.7156,.1682;2.8996,-.5806,2.102;2.8438,-.1271,-2.1487;4.4571,1.3644,2.2937;4.3637,1.8084,-1.9809;5.1743,2.5768,.2424;-1.5581,-1.7601,-.0916;1.6295,-2.3328,-1.2356;2.2895,-2.1844,-2.0883;1.0664,-3.2704,-1.2271;-2.8809,2.0254,.1207;-2.1855,1.6684,1.2799;-2.1844,2.0712,-1.0904;-2.7232,1.6129,2.2301;-2.7206,2.3328,-2.006;-.815,1.3957,1.2517;-.8136,1.8074,-1.1493;-.1433,1.4824,.0308;.9265,1.2609,-.0033;-4.3383,2.3775,.1785;-4.8548,2.1353,-.7597;-4.8529,1.8561,.9963;-4.4777,3.4547,.3502;-.0696,.938,2.4686;-.727,.8489,3.3435;.4072,-.0377,2.2676;.7412,1.6343,2.7258;-.0632,1.817,-2.4478;.7838,2.516,-2.4146;.3613,.8237,-2.6617;-.7046,2.1022,-3.2913;/R:/0/N:27,31,35,19,20,25,18,23,24;8,6,7,4,5,15,3,1,14,2/E:(1,2,3)(4,5,6)(7,8,9);(2,3)(4,5)/CRV:4.3,5.3,6.3,7.3,8.3,9.3;1.3,2.3,3.3,4.3,5.3,7.3,9.3 0.3516527 0.2071934 0.1646102 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Defaulting to unpruned grid for atomic number 55. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 319 319 319 319 319 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 1 1 -753.806554159916 -753.806554160 1 7.343189397977e+02 -4.489491567690e+03 1.629547649104e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 12884901888 LenX= 12884683160 LenY= 12884580319 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= 38. Will process 39 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111 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. Defaulting to unpruned grid for atomic number 55. 11955 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=1083579612. 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= 45753 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. Defaulting to unpruned grid for atomic number 55. Defaulting to unpruned grid for atomic number 55. Defaulting to unpruned grid for atomic number 55. Defaulting to unpruned grid for atomic number 55. Defaulting to unpruned grid for atomic number 55. Defaulting to unpruned grid for atomic number 55. Defaulting to unpruned grid for atomic number 55. Defaulting to unpruned grid for atomic number 55. Defaulting to unpruned grid for atomic number 55. Defaulting to unpruned grid for atomic number 55. Defaulting to unpruned grid for atomic number 55. Defaulting to unpruned grid for atomic number 55. Defaulting to unpruned grid for atomic number 55. Defaulting to unpruned grid for atomic number 55. Defaulting to unpruned grid for atomic number 55. Defaulting to unpruned grid for atomic number 55. Defaulting to unpruned grid for atomic number 55. Defaulting to unpruned grid for atomic number 55. Defaulting to unpruned grid for atomic number 55. Defaulting to unpruned grid for atomic number 55. Defaulting to unpruned grid for atomic number 55. Defaulting to unpruned grid for atomic number 55. Defaulting to unpruned grid for atomic number 55. Defaulting to unpruned grid for atomic number 55. Defaulting to unpruned grid for atomic number 55. Defaulting to unpruned grid for atomic number 55. Defaulting to unpruned grid for atomic number 55. Defaulting to unpruned grid for atomic number 55. Defaulting to unpruned grid for atomic number 55. Defaulting to unpruned grid for atomic number 55. Defaulting to unpruned grid for atomic number 55. Defaulting to unpruned grid for atomic number 55. There are 117 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 115 vectors produced by pass 0 Test12= 1.61D-14 1.00D-09 XBig12= 2.42D+02 5.53D+00. AX will form 115 AO Fock derivatives at one time. 114 vectors produced by pass 1 Test12= 1.61D-14 1.00D-09 XBig12= 3.47D+01 8.73D-01. 114 vectors produced by pass 2 Test12= 1.61D-14 1.00D-09 XBig12= 2.73D-01 6.59D-02. 114 vectors produced by pass 3 Test12= 1.61D-14 1.00D-09 XBig12= 1.69D-03 5.05D-03. 114 vectors produced by pass 4 Test12= 1.61D-14 1.00D-09 XBig12= 4.88D-06 1.81D-04. 108 vectors produced by pass 5 Test12= 1.61D-14 1.00D-09 XBig12= 7.95D-09 7.78D-06. 32 vectors produced by pass 6 Test12= 1.61D-14 1.00D-09 XBig12= 9.33D-12 2.05D-07. 3 vectors produced by pass 7 Test12= 1.61D-14 1.00D-09 XBig12= 1.00D-14 1.45D-08. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 714 with 117 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 221.91 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 241.328 27.353 179.452 4.426 3.133 244.944 280.859 38.416 223.449 5.491 0.145 341.384 (Enter /prod/nvhpc-24.5/gaussian/16a3/g16/l716.exe) PT3302.400S 2025-06-10T20:20:32.000 -19.11586 -10.26117 -10.25767 -10.25572 -10.25296 -10.24364 -10.24248 -10.24200 -10.23518 -10.23278 -10.22926 -10.22845 -10.22779 -10.22488 -10.22380 -10.22239 -10.21836 -10.16009 -0.98821 -0.94978 -0.87174 -0.83948 -0.79142 -0.78729 -0.74058 -0.72941 -0.70616 -0.68553 -0.68216 -0.67028 -0.59261 -0.58108 -0.57877 -0.57573 -0.51893 -0.50637 -0.50383 -0.50082 -0.49836 -0.48408 -0.47499 -0.43719 -0.43512 -0.43330 -0.42414 -0.41826 -0.41350 -0.41006 -0.40906 -0.40620 -0.40122 -0.40008 -0.39307 -0.37014 -0.36655 -0.36010 -0.34645 -0.34089 -0.33892 -0.33412 -0.32112 -0.31746 -0.31239 -0.24835 -0.24488 -0.23872 -0.22986 -0.19446 -0.15608 -0.05313 -0.03069 -0.02498 -0.01281 0.00208 0.00808 0.01592 0.02819 0.03397 0.03985 0.05574 0.12064 0.12286 0.12853 0.13788 0.14133 0.14857 0.15059 0.16822 0.17232 0.17837 0.18302 0.18910 0.19118 0.19429 0.19574 0.20308 0.20804 0.21086 0.22029 0.23045 0.25168 0.26044 0.26440 0.27297 0.27786 0.30409 0.32857 0.33286 0.33740 0.34304 0.35254 0.38218 0.38505 0.38996 0.39464 0.41012 0.44287 0.48858 0.50679 0.52175 0.53621 0.54598 0.55041 0.55281 0.56430 0.56741 0.57563 0.57854 0.58309 0.58783 0.59423 0.60585 0.61297 0.61882 0.62387 0.63117 0.63645 0.63915 0.64105 0.64775 0.65815 0.66220 0.67313 0.67754 0.68658 0.71374 0.72406 0.72602 0.73173 0.73317 0.74665 0.75276 0.75686 0.76125 0.76415 0.79636 0.79841 0.81133 0.82268 0.82646 0.82871 0.83039 0.83576 0.84433 0.84875 0.85772 0.86348 0.87656 0.88082 0.89381 0.89499 0.90906 0.91073 0.92076 0.92651 0.94575 0.95590 0.97867 0.98689 0.99993 1.00151 1.01225 1.01886 1.02661 1.03488 1.07763 1.10147 1.11223 1.11594 1.13689 1.15839 1.16026 1.18076 1.18616 1.19496 1.19852 1.21571 1.22352 1.25223 1.26505 1.27155 1.29023 1.30721 1.34572 1.35986 1.36390 1.38712 1.39177 1.40333 1.41761 1.43206 1.44653 1.44965 1.48149 1.49257 1.49995 1.51671 1.51948 1.52283 1.53388 1.53999 1.58365 1.71075 1.76280 1.77243 1.80155 1.80769 1.82266 1.84285 1.84464 1.85174 1.86252 1.87205 1.87415 1.88148 1.88251 1.88699 1.89151 1.90461 1.91086 1.92982 1.93614 1.95646 1.97648 2.01100 2.04172 2.04981 2.06347 2.06784 2.08247 2.09106 2.10683 2.12588 2.12934 2.13921 2.15126 2.16159 2.17032 2.19583 2.19918 2.20274 2.21026 2.23605 2.27385 2.28533 2.30039 2.30457 2.30763 2.31606 2.32548 2.33634 2.35669 2.36908 2.37330 2.37734 2.43964 2.45257 2.49336 2.57423 2.59543 2.61880 2.64537 2.65366 2.66427 2.66993 2.67447 2.71056 2.76792 2.76945 2.80241 2.80408 2.81004 2.82943 2.83454 2.90978 2.96044 3.02509 3.10809 3.11417 3.19439 3.39930 3.42051 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 C O C C C C C C H H H H H Cs C H H C C C H H C C C H C H H H C H H H C H H H 0.401386 -0.687264 0.062663 -0.200738 -0.207081 -0.174603 -0.177622 -0.175072 0.162587 0.143328 0.155700 0.154444 0.155599 0.836605 -0.635474 0.114065 0.094397 0.181372 -0.302923 -0.294630 0.150251 0.149770 0.145504 0.170029 -0.235942 0.145861 -0.609571 0.179430 0.178207 0.204700 -0.619990 0.165136 0.212913 0.193704 -0.602514 0.198363 0.191884 0.175525 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 14 15 18 19 20 23 24 25 27 31 35 C O C C C C C C Cs C C C C C C C C C C 0.401386 -0.687264 0.062663 -0.038151 -0.063753 -0.018903 -0.023178 -0.019473 0.836605 -0.427012 0.181372 -0.152672 -0.144860 0.145504 0.170029 -0.090081 -0.047233 -0.048237 -0.036741 0.00000 -4.45322842e+00 6.40481797e-02 -5.20217622e-01 2.41328426e+02 2.73531478e+01 1.79451844e+02 4.42599358e+00 3.13270808e+00 2.44944033e+02 -9.4925 -4.5556 0.0002 0.0004 0.0006 9.1947 21.5788 34.3359 39.4035 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 21.0337 33.9433 39.3164 46.4008 50.6270 61.7510 66.8491 77.7383 100.4657 120.2443 151.0002 180.9202 189.8095 192.9391 225.6187 244.0408 245.6006 265.0922 279.2643 294.5327 384.4140 415.9191 420.2686 465.0030 492.0533 516.8907 517.9694 530.8577 539.8655 587.5973 587.7292 607.6775 626.2354 630.3384 703.2659 709.0156 723.5442 756.2084 803.1672 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