Gaussian 09 GINC-G2NODEAG2 ROOT Title Card Required ES64L-G09RevD.01 26-Jun-2026 Gaussian 09 24-Apr-2013 ES64L-G09RevD.01 RB3LYP Gen FOpt #p opt freq b3lyp/gen pseudo=cards scrf=(smd,solvent=toluene) nosymm cphf=conver=7 empiricaldispersion=gd3 int=(acc2e=11,grid=ultrafine) 641.4115999999999 0 1 AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;12;13;26;24;27;30;23;21;22;25;28;29;11;14;15;16;17;18;19;20/rA:30nC0C0C0C0C0C0C0C0C0C0H0C0C0H0H0H0H0H0H0H0N0N0CuBr0O0C0Cs0O0O0Cs0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-3.9141,-4.7441,-.1782;-2.7125,-4.8751,.4934;-1.7736,-3.8201,.4525;-2.1242,-2.6605,-.2921;-4.1675,-3.5541,-.8885;-.5048,-3.8742,1.1202;-1.202,-1.551,-.3617;.0453,-1.6389,.3112;.3654,-2.828,1.0516;.9247,-.5388,.2278;1.8848,-.5776,.735;.5447,.5727,-.5041;-.702,.5804,-1.1419;-.2529,-4.7683,1.6848;-4.6627,-5.53,-.1716;-2.4786,-5.7779,1.0524;-5.1083,-3.4369,-1.4222;1.3249,-2.8726,1.56;1.1937,1.4378,-.5946;-1.0267,1.4354,-1.7246;-1.5658,-.4442,-1.0826;-3.3064,-2.5452,-.9453;-3.3182,-.3837,-1.9098;-7.7265,-4.3635,-2.1052;-5.2009,.4104,-1.6563;-5.495,.0425,-2.8857;-7.6492,-.9012,-.4656;-6.6764,.0444,-3.3338;-4.4716,-.3975,-3.5921;-6.0425,-2.5509,-5.0161; g09 /aplic/Gaussian/g09d01_prebuilt/g09/l1.exe "/scratch/3579238.1.iqtc12.q/Gau-1404077.inp" -scrdir="/scratch/3579238.1.iqtc12.q/" mem=6GB nprocshared=16 #p opt freq b3lyp/gen pseudo=cards scrf=(smd,solvent=toluene) nosymm c 1/14=-1,18=20,19=15,26=4,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=7,11=2,16=1,17=8,25=1,30=1,70=32201,71=1,72=13,74=-5,75=-5,124=31/1,2,3 4//1 5/5=2,38=5,53=13,87=11/2 6/7=2,8=2,9=2,10=2,28=1/1 7/30=1,87=11/1,2,3,16 1/14=-1,18=20,19=15,26=4/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=7,6=1,11=2,16=1,17=8,25=1,30=1,70=32205,71=1,72=13,74=-5,75=-5,82=7,124=31/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5,53=13,87=11/2 7/30=1,87=11/1,2,3,16 1/14=-1,18=20,19=15,26=4/3(-5) 2/9=110,15=1/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 Title Card Required 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 12 12 12 12 12 12 12 12 12 12 1 12 12 1 1 1 1 1 1 1 14 14 63 79 16 12 133 16 16 133 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 14.0030740 14.0030740 62.9295992 78.9183361 15.9949146 12.0000000 132.9054290 15.9949146 15.9949146 132.9054290 0 0 0 0 0 0 0 0 0 0 1 0 0 1 1 1 1 1 1 1 2 2 3 3 0 0 0 0 0 0 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 /aplic/Gaussian/g09d01_prebuilt/g09/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 1 1 1 2 2 3 3 4 4 5 5 6 6 7 7 8 8 9 10 10 12 12 13 13 21 23 23 24 24 25 25 26 26 26 26 27 28 29 2 5 15 3 16 4 6 7 22 17 22 9 14 8 21 9 10 18 11 12 13 19 20 21 23 25 29 27 30 26 27 27 28 29 30 28 30 30 1.3827 1.4089 1.0854 1.4129 1.0872 1.4219 1.4348 1.4444 1.3556 1.088 1.3276 1.3625 1.087 1.42 1.37 1.4369 1.4108 1.0868 1.0866 1.384 1.4004 1.0852 1.0845 1.3415 1.9387 2.059 2.0397 3.8316 3.8203 1.3165 3.022 3.3746 1.2635 1.3191 3.4006 3.1729 3.1571 3.022 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 5 1 1 3 2 2 4 3 3 7 1 1 17 3 3 9 4 4 8 7 7 9 6 6 8 8 8 11 10 10 13 12 12 20 7 7 13 4 21 21 25 27 23 23 25 25 25 27 27 28 24 24 24 25 27 23 23 24 24 24 28 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 12 12 12 13 13 13 21 21 21 22 23 23 23 24 25 25 26 26 26 26 26 26 27 27 27 27 28 29 29 30 30 30 30 5 15 15 3 16 16 4 6 6 7 22 22 17 22 22 9 14 14 8 21 21 9 10 10 8 18 18 11 12 12 13 19 19 20 21 21 13 23 23 5 25 29 29 30 26 27 28 29 30 29 30 29 25 26 28 28 30 26 30 26 28 29 29 118.7639 121.8596 119.3766 119.514 121.0143 119.4717 117.4062 123.0913 119.5025 119.6226 122.4574 117.9193 119.599 123.1461 117.2549 120.8215 118.5329 120.6454 119.3636 118.4484 122.1878 119.4138 118.1097 122.4758 121.2753 120.5866 118.138 119.6909 119.1037 121.2053 119.317 121.3391 119.3439 121.034 123.2957 115.6703 117.9855 119.3241 122.6409 118.7124 141.8125 149.6287 65.6137 83.5938 88.9413 128.4547 122.6579 114.8325 146.5222 141.815 97.6566 122.4124 103.8825 87.6335 83.6081 42.7824 107.3533 89.7007 133.4238 87.4472 84.0015 102.0166 42.9079 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 5 5 15 15 2 2 15 15 1 1 16 16 2 2 6 6 2 2 4 4 3 3 22 22 3 7 1 17 3 3 14 14 4 4 21 21 4 4 8 8 7 7 10 10 7 7 9 9 8 8 11 11 10 10 19 19 12 12 20 20 7 7 13 13 21 21 29 29 21 21 25 25 30 30 30 27 27 27 23 23 23 23 23 29 30 25 27 28 25 27 24 25 27 27 23 23 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 4 4 5 5 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 10 10 10 10 12 12 12 12 13 13 13 13 21 21 21 21 23 23 23 23 23 23 23 23 24 24 24 24 24 24 25 25 25 25 25 26 26 26 26 26 26 26 27 27 28 28 29 29 2 2 2 2 5 5 5 5 3 3 3 3 4 4 4 4 6 6 6 6 7 7 7 7 22 22 22 22 9 9 9 9 8 8 8 8 21 21 21 21 9 9 9 9 10 10 10 10 12 12 12 12 13 13 13 13 21 21 21 21 23 23 23 23 25 25 25 25 29 29 29 29 27 27 27 30 30 30 26 26 26 27 27 27 27 29 29 29 30 30 28 28 30 30 30 30 3 16 3 16 17 22 17 22 4 6 4 6 7 22 7 22 9 14 9 14 8 21 8 21 5 5 4 4 8 18 8 18 9 10 9 10 13 23 13 23 6 18 6 18 11 12 11 12 13 19 13 19 20 21 20 21 7 23 7 23 25 29 25 29 26 27 26 27 26 30 26 30 25 26 28 26 28 29 28 29 30 24 28 24 24 23 23 23 24 24 30 30 24 29 24 28 0.025 -179.952 -179.952 0.071 179.9639 -0.0632 -0.0586 179.9143 -0.0238 -179.9872 179.9535 -0.0098 179.7621 0.0597 -0.2733 -179.9756 -179.889 -0.0329 0.1484 -179.9955 0.2829 -179.8174 179.9987 -0.1016 -0.0955 -179.8027 0.0972 -179.9293 -0.0298 179.9134 -179.8828 0.0604 -0.1651 -179.8761 179.939 0.2281 -179.9525 2.5378 -0.0558 -177.5654 0.0395 -179.905 179.7373 -0.2072 179.8441 -0.2411 0.1426 -179.9426 0.0944 -179.844 -179.9921 0.0695 -179.8396 0.0862 0.1 -179.9742 -0.1052 177.3163 179.8242 -2.7543 101.1992 -110.7464 -76.1891 71.8652 168.6951 -97.3367 5.7763 99.7445 -164.7151 98.7123 -5.7638 -102.3363 -29.8759 -13.5877 8.0842 13.484 -8.1188 31.0446 167.5065 -8.9852 67.7708 -45.5952 -109.7524 -38.6394 15.3459 9.0695 -68.7035 -167.4318 36.4441 -15.3945 -10.2052 108.2525 10.2279 -104.64 43.0548 110.3532 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 3.00e-01 1.00e-07 1.00e-06 180 180 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. Berny optimization. local minimum Step number 8 out of a maximum of 180 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00401 0.00930 0.01227 0.01745 0.01785 0.01816 0.01838 0.01885 0.01958 0.02042 0.02050 0.02087 0.02102 0.02109 0.02142 0.02167 0.02202 0.02214 0.02218 0.02288 0.02325 0.02424 0.02487 0.02598 0.02850 0.03439 0.03552 0.03651 0.04366 0.05372 0.07109 0.08633 0.09847 0.12229 0.13399 0.14973 0.15976 0.15994 0.16000 0.16000 0.16002 0.16007 0.16023 0.16071 0.16445 0.17024 0.22061 0.22108 0.22254 0.22667 0.23476 0.23774 0.24592 0.24923 0.25043 0.25762 0.33991 0.35137 0.35165 0.35191 0.35211 0.35340 0.35368 0.35463 0.35695 0.37072 0.37987 0.38722 0.40012 0.40205 0.40747 0.42533 0.43467 0.43808 0.44825 0.45267 0.47483 0.47954 0.50880 0.51907 0.54476 0.55468 0.58409 0.61783 -3.25630662e-08 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 2.61292 2.66241 2.05102 2.66980 2.05454 2.68728 2.71120 2.72997 2.56168 2.05589 2.50865 2.57464 2.05411 2.68322 2.58918 2.71497 2.66624 2.05366 2.05335 2.61533 2.64646 2.05080 2.04935 2.53489 3.66284 3.89715 3.85180 7.23746 7.22658 2.48686 5.71263 6.38737 2.38796 2.49324 6.42415 6.01064 5.95543 5.71923 2.07267 2.12685 2.08367 2.08584 2.11220 2.08515 2.04933 2.14801 2.08584 2.08755 2.13713 2.05849 2.08680 2.14964 2.04674 2.10877 2.06895 2.10547 2.08319 2.06778 2.13221 2.08443 2.06156 2.13719 2.11657 2.10466 2.06195 2.08887 2.07886 2.11545 2.08232 2.11796 2.08291 2.11219 2.15190 2.01910 2.05952 2.08376 2.13899 2.07176 2.47195 2.61769 1.14461 1.45954 1.55083 2.24375 2.14084 2.00458 2.55734 2.47696 1.70428 2.13611 1.81362 1.52967 1.45773 0.74533 1.87429 1.56728 2.32901 1.52646 1.46606 1.78160 0.74922 0.00180 -3.14092 -3.13975 0.00071 -3.14118 -0.00158 0.00037 3.13997 -0.00177 3.14004 3.14094 -0.00044 3.13855 0.00152 -0.00325 -3.14028 -3.13968 -0.00043 0.00214 3.14139 0.00304 -3.14038 3.14027 -0.00315 -0.00127 -3.13837 0.00129 3.14093 -0.00077 3.14032 -3.13996 0.00112 -0.00166 -3.13981 -3.14136 0.00368 -3.14065 0.04556 -0.00094 -3.09792 0.00054 -3.14056 3.13853 -0.00257 3.13959 -0.00374 0.00155 3.14141 0.00127 -3.13901 3.14110 0.00082 -3.13865 0.00161 0.00165 -3.14126 -0.00177 3.09370 3.13856 -0.04915 1.75517 -1.93179 -1.33968 1.25654 2.95334 -1.68578 0.10075 1.74482 -2.88063 1.72167 -0.10047 -1.78136 -0.51805 -0.23547 0.14183 0.23413 -0.14302 0.54041 2.92462 -0.15656 1.19124 -0.80097 -1.91639 -0.68181 0.26630 0.15839 -1.19481 -2.92297 0.63131 -0.26675 -0.17959 1.89169 0.17970 -1.82669 0.75145 1.92484 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00002 -0.00001 0.00001 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00002 0.00000 -0.00003 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00003 0.00003 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 -0.00001 -0.00001 -0.00001 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 0.00000 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 -0.00001 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 0.00002 0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00002 0.00000 0.00001 -0.00002 0.00000 0.00001 0.00001 0.00004 0.00001 -0.00001 0.00001 -0.00003 0.00000 0.00003 -0.00004 0.00000 -0.00005 0.00000 0.00000 0.00006 -0.00007 0.00000 0.00000 0.00009 -0.00022 -0.00006 -0.00096 -0.00009 -0.00117 0.00005 -0.00035 -0.00078 -0.00007 0.00007 -0.00054 -0.00125 -0.00061 -0.00036 0.00000 -0.00002 0.00002 0.00001 -0.00001 0.00000 0.00001 -0.00002 0.00002 -0.00002 -0.00001 0.00003 0.00003 0.00001 -0.00004 -0.00001 -0.00001 0.00002 0.00000 0.00001 -0.00001 -0.00002 0.00002 0.00000 0.00003 0.00001 -0.00004 0.00002 -0.00001 0.00000 0.00001 0.00000 -0.00002 0.00002 -0.00001 0.00000 0.00001 0.00016 -0.00016 -0.00001 -0.00049 0.00043 0.00016 -0.00001 -0.00021 0.00027 0.00004 -0.00009 0.00005 0.00019 0.00002 0.00005 0.00000 -0.00005 -0.00013 0.00012 0.00017 0.00014 0.00003 0.00007 -0.00005 0.00017 0.00008 0.00016 -0.00001 0.00018 0.00001 -0.00005 -0.00020 -0.00006 -0.00022 -0.00001 0.00001 0.00016 0.00017 0.00001 -0.00012 0.00000 -0.00014 -0.00002 0.00002 -0.00001 0.00003 -0.00003 -0.00003 0.00009 0.00010 0.00009 -0.00004 0.00008 -0.00008 0.00005 0.00017 0.00002 0.00013 0.00008 -0.00008 0.00007 -0.00009 0.00009 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-0.00002 0.00003 0.00003 -0.00001 0.00005 -0.00006 -0.00002 0.00027 0.00026 0.00014 0.00004 0.00009 -0.00013 -0.00002 0.00016 -0.00005 0.00002 -0.00001 -0.00001 -0.00015 0.00029 0.00016 0.00000 -0.00002 0.00000 -0.00002 0.00000 0.00002 0.00000 0.00009 0.00001 0.00001 0.00001 -0.00003 0.00000 0.00002 -0.00002 0.00000 -0.00004 0.00000 0.00000 0.00004 -0.00007 0.00000 -0.00001 0.00009 -0.00033 0.00034 -0.00115 0.00018 -0.00137 0.00000 -0.00038 -0.00108 -0.00007 0.00012 -0.00059 -0.00180 -0.00073 -0.00039 -0.00002 -0.00002 0.00003 0.00000 -0.00001 0.00000 0.00002 -0.00003 0.00001 -0.00002 -0.00004 0.00006 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00004 -0.00003 0.00000 0.00002 -0.00002 0.00002 0.00000 -0.00002 0.00002 0.00000 -0.00003 0.00001 -0.00001 0.00001 0.00002 -0.00002 0.00000 0.00002 0.00020 -0.00022 0.00001 -0.00079 0.00085 0.00013 -0.00005 -0.00032 0.00047 0.00009 -0.00008 0.00009 0.00040 0.00005 -0.00001 -0.00004 -0.00008 -0.00018 0.00017 0.00028 0.00024 -0.00002 0.00009 -0.00007 0.00024 0.00009 0.00016 -0.00003 0.00012 -0.00006 0.00005 -0.00009 0.00008 -0.00006 -0.00012 -0.00017 0.00006 0.00001 0.00008 0.00000 0.00013 0.00005 -0.00003 0.00002 -0.00008 -0.00004 -0.00014 -0.00019 -0.00006 -0.00011 0.00007 -0.00001 -0.00002 -0.00016 0.00003 0.00008 -0.00001 0.00004 0.00009 -0.00006 0.00014 -0.00001 0.00002 -0.00008 -0.00003 -0.00013 -0.00004 -0.00009 0.00012 0.00007 0.00007 0.00006 -0.00008 -0.00009 -0.00007 -0.00002 -0.00008 -0.00003 0.00000 0.00003 -0.00005 -0.00002 0.00002 0.00013 0.00005 0.00017 -0.00098 -0.00004 -0.00108 -0.00014 0.00099 0.00034 0.00008 -0.00058 -0.00030 -0.00035 -0.00007 -0.00012 -0.00006 0.00001 0.00006 -0.00003 -0.00003 -0.00007 0.00003 -0.00007 -0.00005 0.00066 0.00078 0.00007 -0.00004 0.00013 -0.00026 0.00002 0.00050 -0.00002 -0.00008 -0.00002 0.00011 -0.00032 0.00057 0.00020 2.61292 2.66240 2.05102 2.66979 2.05453 2.68730 2.71120 2.73006 2.56168 2.05590 2.50866 2.57462 2.05411 2.68324 2.58916 2.71497 2.66620 2.05367 2.05335 2.61537 2.64639 2.05080 2.04934 2.53498 3.66251 3.89748 3.85065 7.23765 7.22521 2.48686 5.71225 6.38629 2.38789 2.49337 6.42356 6.00884 5.95470 5.71884 2.07265 2.12683 2.08370 2.08584 2.11220 2.08515 2.04935 2.14798 2.08585 2.08753 2.13710 2.05855 2.08679 2.14966 2.04674 2.10878 2.06894 2.10546 2.08318 2.06782 2.13218 2.08443 2.06158 2.13717 2.11659 2.10467 2.06192 2.08890 2.07886 2.11543 2.08233 2.11794 2.08291 2.11221 2.15188 2.01910 2.05954 2.08396 2.13878 2.07177 2.47115 2.61854 1.14474 1.45950 1.55051 2.24422 2.14093 2.00450 2.55743 2.47737 1.70433 2.13610 1.81358 1.52959 1.45754 0.74550 1.87457 1.56753 2.32899 1.52655 1.46599 1.78185 0.74931 0.00196 -3.14095 -3.13963 0.00065 -3.14114 -0.00167 0.00045 3.13991 -0.00189 3.13988 3.14100 -0.00042 3.13863 0.00152 -0.00312 -3.14023 -3.13970 -0.00041 0.00206 3.14135 0.00290 -3.14057 3.14021 -0.00326 -0.00120 -3.13838 0.00126 3.14077 -0.00073 3.14040 -3.13998 0.00116 -0.00157 -3.13987 -3.14122 0.00367 -3.14063 0.04548 -0.00097 -3.09805 0.00050 -3.14064 3.13864 -0.00250 3.13966 -0.00368 0.00147 3.14132 0.00120 -3.13903 3.14102 0.00078 -3.13866 0.00164 0.00160 -3.14128 -0.00175 3.09383 3.13862 -0.04899 1.75420 -1.93182 -1.34077 1.25640 2.95433 -1.68544 0.10083 1.74424 -2.88093 1.72132 -0.10054 -1.78148 -0.51811 -0.23547 0.14188 0.23410 -0.14305 0.54033 2.92465 -0.15663 1.19119 -0.80031 -1.91562 -0.68174 0.26626 0.15852 -1.19506 -2.92295 0.63180 -0.26677 -0.17966 1.89167 0.17981 -1.82700 0.75202 1.92504 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000026 0.000006 0.001722 0.000332 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.076309e-07 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 1 1 1 2 2 3 3 4 4 5 5 6 6 7 7 8 8 9 10 10 12 12 13 13 21 23 23 24 24 25 25 26 26 26 26 27 28 29 2 5 15 3 16 4 6 7 22 17 22 9 14 8 21 9 10 18 11 12 13 19 20 21 23 25 29 27 30 26 27 27 28 29 30 28 30 30 1.3827 1.4089 1.0854 1.4128 1.0872 1.422 1.4347 1.4446 1.3556 1.0879 1.3275 1.3624 1.087 1.4199 1.3701 1.4367 1.4109 1.0868 1.0866 1.384 1.4004 1.0852 1.0845 1.3414 1.9383 2.0623 2.0383 3.8299 3.8241 1.316 3.023 3.3801 1.2637 1.3194 3.3995 3.1807 3.1515 3.0265 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 2 2 5 1 1 3 2 2 4 3 3 7 1 1 17 3 3 9 4 4 8 7 7 9 6 6 8 8 8 11 10 10 13 12 12 20 7 7 13 4 21 21 25 27 23 23 25 25 25 27 27 28 24 24 24 25 27 23 23 24 24 24 28 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 12 12 12 13 13 13 21 21 21 22 23 23 23 24 25 25 26 26 26 26 26 26 27 27 27 27 28 29 29 30 30 30 30 5 15 15 3 16 16 4 6 6 7 22 22 17 22 22 9 14 14 8 21 21 9 10 10 8 18 18 11 12 12 13 19 19 20 21 21 13 23 23 5 25 29 29 30 26 27 28 29 30 29 30 29 25 26 28 28 30 26 30 26 28 29 29 118.7552 121.8594 119.3854 119.5096 121.0203 119.4701 117.4178 123.0721 119.51 119.6078 122.4488 117.9429 119.565 123.1654 117.2695 120.8237 118.5418 120.6343 119.3583 118.475 122.1666 119.4292 118.1186 122.4519 121.2708 120.5884 118.1408 119.6837 119.1097 121.2066 119.3082 121.35 119.3417 121.0194 123.2945 115.6861 118.0019 119.3907 122.5553 118.7031 141.6321 149.9823 65.5811 83.6256 88.8557 128.5576 122.6611 114.8541 146.5245 141.9196 97.6482 122.3902 103.9128 87.6438 83.5216 42.7042 107.3889 89.7987 133.4423 87.4599 83.9993 102.0783 42.9272 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 5 5 15 15 2 2 15 15 1 1 16 16 2 2 6 6 2 2 4 4 3 3 22 22 3 7 1 17 3 3 14 14 4 4 21 21 4 4 8 8 7 7 10 10 7 7 9 9 8 8 11 11 10 10 19 19 12 12 20 20 7 7 13 13 21 21 29 29 21 21 25 25 30 30 30 27 27 27 23 23 23 23 23 29 30 25 27 28 25 27 24 25 27 27 23 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 4 4 5 5 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 10 10 10 10 12 12 12 12 13 13 13 13 21 21 21 21 23 23 23 23 23 23 23 23 24 24 24 24 24 24 25 25 25 25 25 26 26 26 26 26 26 26 27 27 28 28 29 2 2 2 2 5 5 5 5 3 3 3 3 4 4 4 4 6 6 6 6 7 7 7 7 22 22 22 22 9 9 9 9 8 8 8 8 21 21 21 21 9 9 9 9 10 10 10 10 12 12 12 12 13 13 13 13 21 21 21 21 23 23 23 23 25 25 25 25 29 29 29 29 27 27 27 30 30 30 26 26 26 27 27 27 27 29 29 29 30 30 28 28 30 30 30 3 16 3 16 17 22 17 22 4 6 4 6 7 22 7 22 9 14 9 14 8 21 8 21 5 5 4 4 8 18 8 18 9 10 9 10 13 23 13 23 6 18 6 18 11 12 11 12 13 19 13 19 20 21 20 21 7 23 7 23 25 29 25 29 26 27 26 27 26 30 26 30 25 26 28 26 28 29 28 29 30 24 28 24 24 23 23 23 24 24 30 30 24 29 24 0.1032 -179.9617 -179.8946 0.0406 -179.9766 -0.0908 0.0212 179.907 -0.1015 179.9112 179.9624 -0.025 179.8257 0.0872 -0.1865 -179.925 -179.8901 -0.0246 0.1228 179.9883 0.174 -179.9306 179.9243 -0.1803 -0.0728 -179.8155 0.0738 179.9621 -0.0439 179.9269 -179.9066 0.0642 -0.0954 -179.8977 -179.9867 0.2109 -179.9461 2.6102 -0.0538 -177.4975 0.0309 -179.9406 179.8243 -0.1471 179.885 -0.2144 0.089 179.9896 0.0727 -179.852 179.9717 0.0469 -179.8317 0.0925 0.0946 -179.9812 -0.1015 177.256 179.8264 -2.8161 100.564 -110.6833 -76.7582 71.9945 169.2137 -96.588 5.7725 99.9708 -165.048 98.6443 -5.7565 -102.0642 -29.682 -13.4917 8.126 13.4149 -8.1943 30.963 167.5684 -8.9705 68.253 -45.892 -109.8013 -39.0647 15.2579 9.0752 -68.4573 -167.4741 36.1712 -15.2836 -10.2896 108.3856 10.2958 -104.6613 43.0549 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 8 9 10 12 13 26 21 22 25 28 29 11 14 15 16 17 18 19 20 6-31G* 23 24 27 30 SDD 1 6 No pseudopotential on this center. 2 6 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 6 No pseudopotential on this center. 10 6 No pseudopotential on this center. 11 1 No pseudopotential on this center. 12 6 No pseudopotential on this center. 13 6 No pseudopotential on this center. 14 1 No pseudopotential on this center. 15 1 No pseudopotential on this center. 16 1 No pseudopotential on this center. 17 1 No pseudopotential on this center. 18 1 No pseudopotential on this center. 19 1 No pseudopotential on this center. 20 1 No pseudopotential on this center. 21 7 No pseudopotential on this center. 22 7 No pseudopotential on this center. 23 29 19 F and up 2 1.0000000 0.00000000 0.00000000 S - F 2 2 30.2200000 13.1900000 355.77015800 70.86535700 0.00000000 0.00000000 P - F 2 2 33.1300000 13.2200000 233.89197600 53.94729900 0.00000000 0.00000000 D - F 2 2 38.4200000 13.2600000 -31.27216500 -2.74110400 0.00000000 0.00000000 24 35 7 G and up 2 1.0000000 0.00000000 0.00000000 S - G 2 2 5.0218000 2.5109000 61.51372100 9.02149300 0.00000000 0.00000000 P - G 2 2 4.2814000 2.1407000 53.87586400 4.62940200 0.00000000 0.00000000 D - G 2 2 2.8800000 1.4400000 20.84967700 2.96544400 0.00000000 0.00000000 F - G 2 2.7207000 -8.16149300 0.00000000 25 8 No pseudopotential on this center. 26 6 No pseudopotential on this center. 27 55 9 G and up 2 1.0000000 0.00000000 0.00000000 S - G 2 2 4.0797507 2.4174064 84.54773062 16.65417395 0.00000000 0.00000000 P - G 2 2 5.5140802 2.1603168 157.04905939 26.42330704 0.00000000 0.00000000 D - G 2 2 1.8074100 0.8581822 13.17275381 3.34283398 0.00000000 0.00000000 F - G 2 3.1232691 -28.88430917 0.00000000 28 8 No pseudopotential on this center. 29 8 No pseudopotential on this center. 30 55 9 G and up 2 1.0000000 0.00000000 0.00000000 S - G 2 2 4.0797507 2.4174064 84.54773062 16.65417395 0.00000000 0.00000000 P - G 2 2 5.5140802 2.1603168 157.04905939 26.42330704 0.00000000 0.00000000 D - G 2 2 1.8074100 0.8581822 13.17275381 3.34283398 0.00000000 0.00000000 F - G 2 3.1232691 -28.88430917 0.00000000 0.10000e-02 0.10000e-05 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 30 30 30 1.00e+00 60 F Grimme-D3 -0.0489219157 PCM (using non-symmetric T matrix) SMD-Coulomb. 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4.903614 4.096972 6.301069 6.794807 7.203635 6.957270 2.523879 2.515891 0.000000 2.163591 3.387555 3.844247 3.283919 1.087930 5.276561 4.465942 5.726939 6.037273 6.893878 7.857277 6.992501 5.971007 5.915583 2.478246 4.302991 0.000000 5.828051 4.630772 3.424037 3.920691 6.051555 2.131707 3.438616 2.172078 1.086752 2.716295 2.501280 4.090772 4.829814 2.469338 6.775317 4.812308 7.112912 0.000000 8.030565 7.503244 6.127700 5.282195 7.332214 5.834473 3.837798 3.406828 4.646589 2.157759 2.511570 1.085235 2.151386 6.767470 9.112563 8.262108 8.011625 4.820045 0.000000 6.995448 6.899103 5.737993 4.476626 5.956468 6.046416 3.287683 3.839927 5.274502 3.393512 4.310148 2.168555 1.084469 7.121059 8.010933 7.865255 6.365604 5.905212 2.491146 0.000000 4.983300 4.841435 3.714816 2.419019 4.060518 4.212403 1.370134 2.442301 3.737120 2.815571 3.902152 2.413105 1.341405 5.299192 6.024968 5.817772 4.651437 4.607994 3.375625 2.058276 0.000000 2.406995 2.802108 2.434836 1.355580 1.327521 3.725765 2.399976 3.692657 4.189325 4.827964 5.800695 4.975750 4.074462 4.602516 3.368626 3.889316 2.066240 5.275723 6.020957 4.654582 2.733109 0.000000 4.733934 5.133632 4.449598 3.039888 3.442120 5.412937 2.870695 4.221668 5.321878 4.752772 5.839193 4.219288 2.890427 6.447394 5.600618 6.214695 3.577945 6.308585 5.038691 2.929642 1.938291 2.370988 0.000000 4.290206 5.671757 6.503690 6.132753 3.850670 7.925815 7.319582 8.585839 8.822643 9.746248 10.716766 9.769600 8.649674 8.390213 3.806571 6.286265 2.864091 9.880336 10.752944 8.876164 7.378680 4.921856 5.951549 0.000000 5.512888 6.222772 5.835879 4.553573 4.167247 6.933514 4.636461 5.963381 6.982631 6.477116 7.541475 5.862493 4.532869 7.899918 6.145333 7.280593 3.855279 7.978220 6.563882 4.302530 3.778634 3.580470 2.062281 5.419802 0.000000 5.720045 6.581503 6.315410 5.037414 4.320979 7.500542 5.227689 6.612700 7.619748 7.158453 8.243439 6.515216 5.130325 8.454249 6.251949 7.645284 3.793019 8.645449 7.208455 4.825515 4.351050 3.903425 2.424137 5.002845 1.315990 0.000000 5.361070 6.401199 6.614829 5.793278 4.394868 7.887102 6.473536 7.758653 8.369268 8.600653 9.604542 8.320203 7.133419 8.605910 5.512006 7.258389 3.716004 9.395517 9.143270 7.136172 6.129253 4.664275 4.600340 3.829900 3.022992 3.380052 0.000000 6.361500 7.382817 7.297725 6.103702 5.018790 8.557178 6.428688 7.827865 8.776349 8.414149 9.498993 7.775230 6.388295 9.462577 6.713612 8.407848 4.266559 9.819837 8.451217 6.040762 5.606310 4.872234 3.673706 4.694259 2.263523 1.263652 3.180695 0.000000 5.556431 6.312974 5.947246 4.640337 4.168261 7.074987 4.740317 6.099573 7.134315 6.615382 7.694204 5.972405 4.602834 8.048512 6.172076 7.383443 3.789590 8.142874 6.669539 4.327704 3.841005 3.603015 2.038285 5.350443 2.220834 1.319367 4.492892 2.263570 0.000000 5.721610 6.845696 7.056020 6.142036 4.641944 8.376024 6.794813 8.147970 8.836001 8.957560 9.999476 8.582103 7.310224 9.133940 5.849589 7.743584 3.813936 9.888155 9.380456 7.210027 6.326337 4.906026 4.668823 3.824139 4.555414 3.399515 5.102941 3.151476 3.026487 0.000000 0.1487792 0.0739901 0.0715656 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 641.4115999999999 AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;12;13;26;24;27;30;23;21;22;25;28;29;11;14;15;16;17;18;19;20/rA:30nC0C0C0C0C0C0C0C0C0C0H0C0C0H0H0H0H0H0H0H0N0N0CuBr0O0C0Cs0O0O0Cs0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-3.9127,-4.7453,-.1828;-2.7118,-4.8758,.4901;-1.7741,-3.8198,.4511;-2.124,-2.6604,-.2943;-4.1655,-3.5556,-.8938;-.507,-3.8728,1.1221;-1.2017,-1.5506,-.3627;.0435,-1.6375,.314;.3624,-2.8259,1.0556;.9234,-.5377,.2314;1.8822,-.5762,.7411;.5458,.573,-.5029;-.6991,.5799,-1.1443;-.2558,-4.7665,1.6875;-4.6609,-5.5316,-.1771;-2.4783,-5.7781,1.0497;-5.1063,-3.4388,-1.4276;1.3207,-2.8697,1.5664;1.195,1.4379,-.5926;-1.0218,1.4343,-1.729;-1.5631,-.4446,-1.0862;-3.3051,-2.5462,-.9497;-3.3128,-.3819,-1.9179;-7.734,-4.3622,-2.0952;-5.1996,.4085,-1.657;-5.4947,.0411,-2.8858;-7.6422,-.9036,-.4526;-6.6768,.041,-3.3323;-4.4713,-.3956,-3.5948;-6.0534,-2.5505,-5.0137; 0.000000 1.382696 0.000000 2.415013 1.412799 0.000000 2.749326 2.422495 1.422050 0.000000 1.408887 2.402315 2.756375 2.308346 0.000000 3.750026 2.503310 1.434704 2.467900 4.189133 0.000000 4.193826 3.750250 2.477730 1.444638 3.617454 2.842501 0.000000 5.055388 4.255475 2.843352 2.472734 4.780531 2.439772 1.419899 0.000000 4.847126 3.738011 2.432652 2.834091 4.983465 1.362442 2.466757 1.436701 0.000000 6.423694 5.665748 4.254032 3.750867 6.022518 3.736619 2.427992 1.410914 2.496036 0.000000 7.198374 6.297187 4.896263 4.633133 6.937200 4.089141 3.417416 2.165580 2.733131 1.086585 0.000000 6.947313 6.425482 5.058486 4.198352 6.276469 4.849105 2.753730 2.409550 3.743714 1.383973 2.157397 0.000000 6.293618 6.040382 4.801876 3.640382 5.401907 4.999969 2.324313 2.755912 4.191229 2.402945 3.399246 1.400448 0.000000 4.107540 2.734631 2.174900 3.442878 4.838976 1.086990 3.929410 3.430228 2.132384 4.625291 4.798426 5.826680 6.066252 0.000000 1.085353 2.161967 3.414488 3.833160 2.159536 4.657700 5.277169 6.126686 5.837296 7.502682 8.259019 8.030025 7.347179 4.844344 0.000000 2.154830 1.087213 2.165497 3.413506 3.400542 2.742532 4.636453 4.903614 4.096972 6.301069 6.794807 7.203635 6.957270 2.523879 2.515891 0.000000 2.163591 3.387555 3.844247 3.283919 1.087930 5.276561 4.465942 5.726939 6.037273 6.893878 7.857277 6.992501 5.971007 5.915583 2.478246 4.302991 0.000000 5.828051 4.630772 3.424037 3.920691 6.051555 2.131707 3.438616 2.172078 1.086752 2.716295 2.501280 4.090772 4.829814 2.469338 6.775317 4.812308 7.112912 0.000000 8.030565 7.503244 6.127700 5.282195 7.332214 5.834473 3.837798 3.406828 4.646589 2.157759 2.511570 1.085235 2.151386 6.767470 9.112563 8.262108 8.011625 4.820045 0.000000 6.995448 6.899103 5.737993 4.476626 5.956468 6.046416 3.287683 3.839927 5.274502 3.393512 4.310148 2.168555 1.084469 7.121059 8.010933 7.865255 6.365604 5.905212 2.491146 0.000000 4.983300 4.841435 3.714816 2.419019 4.060518 4.212403 1.370134 2.442301 3.737120 2.815571 3.902152 2.413105 1.341405 5.299192 6.024968 5.817772 4.651437 4.607994 3.375625 2.058276 0.000000 2.406995 2.802108 2.434836 1.355580 1.327521 3.725765 2.399976 3.692657 4.189325 4.827964 5.800695 4.975750 4.074462 4.602516 3.368626 3.889316 2.066240 5.275723 6.020957 4.654582 2.733109 0.000000 4.733934 5.133632 4.449598 3.039888 3.442120 5.412937 2.870695 4.221668 5.321878 4.752772 5.839193 4.219288 2.890427 6.447394 5.600618 6.214695 3.577945 6.308585 5.038691 2.929642 1.938291 2.370988 0.000000 4.290206 5.671757 6.503690 6.132753 3.850670 7.925815 7.319582 8.585839 8.822643 9.746248 10.716766 9.769600 8.649674 8.390213 3.806571 6.286265 2.864091 9.880336 10.752944 8.876164 7.378680 4.921856 5.951549 0.000000 5.512888 6.222772 5.835879 4.553573 4.167247 6.933514 4.636461 5.963381 6.982631 6.477116 7.541475 5.862493 4.532869 7.899918 6.145333 7.280593 3.855279 7.978220 6.563882 4.302530 3.778634 3.580470 2.062281 5.419802 0.000000 5.720045 6.581503 6.315410 5.037414 4.320979 7.500542 5.227689 6.612700 7.619748 7.158453 8.243439 6.515216 5.130325 8.454249 6.251949 7.645284 3.793019 8.645449 7.208455 4.825515 4.351050 3.903425 2.424137 5.002845 1.315990 0.000000 5.361070 6.401199 6.614829 5.793278 4.394868 7.887102 6.473536 7.758653 8.369268 8.600653 9.604542 8.320203 7.133419 8.605910 5.512006 7.258389 3.716004 9.395517 9.143270 7.136172 6.129253 4.664275 4.600340 3.829900 3.022992 3.380052 0.000000 6.361500 7.382817 7.297725 6.103702 5.018790 8.557178 6.428688 7.827865 8.776349 8.414149 9.498993 7.775230 6.388295 9.462577 6.713612 8.407848 4.266559 9.819837 8.451217 6.040762 5.606310 4.872234 3.673706 4.694259 2.263523 1.263652 3.180695 0.000000 5.556431 6.312974 5.947246 4.640337 4.168261 7.074987 4.740317 6.099573 7.134315 6.615382 7.694204 5.972405 4.602834 8.048512 6.172076 7.383443 3.789590 8.142874 6.669539 4.327704 3.841005 3.603015 2.038285 5.350443 2.220834 1.319367 4.492892 2.263570 0.000000 5.721610 6.845696 7.056020 6.142036 4.641944 8.376024 6.794813 8.147970 8.836001 8.957560 9.999476 8.582103 7.310224 9.133940 5.849589 7.743584 3.813936 9.888155 9.380456 7.210027 6.326337 4.906026 4.668823 3.824139 4.555414 3.399515 5.102941 3.151476 3.026487 0.000000 0.1487792 0.0739901 0.0715656 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. Defaulting to unpruned grid for atomic number 55. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 366 366 366 366 366 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. 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. Defaulting to unpruned grid for atomic number 55. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 366 366 366 366 366 MxSgAt= 30 MxSgA2= 30. 1 2.25777899e+00 2.01082193e-01 1.08030269e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 6 6 6 6 6 6 6 6 6 6 1 6 6 1 1 1 1 1 1 1 7 7 29 35 8 6 55 8 8 55 -0.000075642 0.000040580 0.000049656 0.000117372 -0.000040540 -0.000095205 -0.000004251 -0.000099289 -0.000017745 -0.000064058 0.000013780 0.000063832 0.000145407 0.000020659 -0.000077773 -0.000082501 0.000042470 -0.000014143 0.000159493 -0.000044655 -0.000012188 -0.000177207 -0.000070759 0.000144073 0.000001688 0.000048102 -0.000062608 0.000023450 0.000012013 -0.000022165 0.000005334 0.000001896 -0.000006867 0.000021978 0.000023143 0.000007484 -0.000070896 -0.000016857 -0.000062980 0.000032020 0.000006719 -0.000007189 0.000028620 -0.000017188 -0.000007520 0.000000240 0.000010501 -0.000002597 -0.000000822 -0.000037752 0.000071845 0.000001886 -0.000006717 -0.000017314 -0.000020696 0.000010114 0.000007995 0.000008161 0.000029194 0.000031663 0.000094815 0.000057139 0.000071242 -0.000083616 -0.000038050 -0.000035810 0.000299995 0.000031209 -0.000050787 -0.000057873 -0.000021729 0.000016463 -0.000275867 0.000003998 -0.000183078 0.000105182 -0.000062467 0.000175444 -0.000067316 -0.000030759 0.000123790 -0.000036722 0.000048744 -0.000043548 -0.000001915 0.000089148 -0.000005413 -0.000026257 -0.000002645 -0.000038554 0.000299995 0.000076043 (Enter /aplic/Gaussian/g09d01_prebuilt/g09/l716.exe) Closed 1 1 1 -1086.79969639251 -1086.79969684699 -0.000000454485 -1086.79969661951 0.000000227476 -1086.79969687014 -0.000000250629 -1086.79969687967 -0.000000009529 -1086.79969688005 -0.000000000376 -1086.79969688006 -0.000000000013 -1086.79969688012 -0.000000000060 -1086.79969688 8 9.757181102899e+02 -6.374659130613e+03 2.397172728609e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 437450 IEndB= 437450 NGot= 805306368 MDV= 805022829 LenX= 805022829 LenY= 804885488 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. (Enter /aplic/Gaussian/g09d01_prebuilt/g09/l716.exe) PT3535.600S 2026-06-26T09:29:31.000 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 C C C H C C H H H H H H H N N Cu Br O C Cs O O Cs -0.169148 -0.168228 0.149838 0.184754 0.009060 -0.195018 0.238569 0.152858 -0.202355 -0.178936 0.163686 -0.154940 0.037285 0.155978 0.190099 0.164433 0.178221 0.155716 0.166236 0.198141 -0.494850 -0.402350 0.121604 -0.938143 -0.604537 0.700175 0.889444 -0.639196 -0.604313 0.895918 0.00000 -10.25134 -10.23401 -10.23077 -10.22733 -10.21931 -10.21158 -10.20911 -10.20545 -10.20531 -10.19976 -10.19915 -10.19901 -10.19333 -4.44593 -2.74432 -2.74106 -2.73636 -1.02320 -1.02173 -1.00141 -0.96833 -0.94230 -0.88803 -0.87354 -0.85583 -0.81423 -0.80672 -0.75415 -0.75131 -0.66410 -0.66148 -0.65165 -0.63964 -0.60908 -0.56064 -0.54218 -0.51948 -0.50050 -0.49899 -0.49830 -0.49670 -0.49542 -0.49288 -0.49186 -0.48817 -0.47157 -0.44309 -0.44230 -0.43661 -0.42873 -0.42550 -0.41337 -0.40617 -0.39521 -0.38512 -0.37823 -0.37507 -0.36821 -0.36122 -0.34746 -0.32959 -0.30680 -0.30348 -0.28830 -0.26245 -0.25130 -0.24143 -0.23412 -0.22573 -0.22347 -0.20527 -0.20218 -0.20122 -0.19950 -0.19839 -0.19298 -0.18873 -0.17034 -0.14313 -0.06223 -0.05858 -0.01757 -0.01388 -0.00862 0.00287 0.01334 0.01671 0.02102 0.02204 0.02625 0.03535 0.04303 0.05360 0.05556 0.05738 0.06434 0.07286 0.07850 0.08787 0.09635 0.10806 0.11357 0.11443 0.12357 0.12592 0.13712 0.13925 0.15767 0.17306 0.19045 0.19201 0.19954 0.20342 0.21620 0.23320 0.24022 0.25122 0.25450 0.25952 0.26941 0.28210 0.28643 0.29857 0.30270 0.31757 0.31888 0.32389 0.32751 0.33120 0.33403 0.34322 0.35281 0.35947 0.37037 0.39192 0.39363 0.40759 0.42456 0.44800 0.46479 0.47983 0.49867 0.49946 0.51239 0.51564 0.52714 0.52978 0.53359 0.54755 0.55235 0.55775 0.56634 0.57276 0.57904 0.58651 0.58787 0.59076 0.59780 0.60087 0.60935 0.61856 0.62105 0.62805 0.63391 0.63961 0.64234 0.64942 0.66126 0.66791 0.67969 0.69371 0.69902 0.71007 0.73832 0.74349 0.76389 0.77544 0.80942 0.81877 0.82972 0.83548 0.84565 0.84815 0.85567 0.86062 0.87562 0.88763 0.91760 0.92823 0.93361 0.94439 0.95472 0.96795 0.97950 0.98671 0.99668 0.99829 1.01978 1.02414 1.05462 1.06178 1.08282 1.09380 1.09609 1.11615 1.12279 1.13965 1.14782 1.15067 1.16048 1.17932 1.19040 1.19869 1.20981 1.23488 1.23690 1.24680 1.26178 1.26615 1.27966 1.28745 1.29159 1.34693 1.35884 1.36576 1.38812 1.40732 1.42907 1.43544 1.43970 1.45703 1.45947 1.48095 1.48486 1.48803 1.49022 1.49656 1.51947 1.53383 1.54067 1.55089 1.59191 1.60619 1.63790 1.66550 1.71492 1.74133 1.75815 1.78763 1.78917 1.79220 1.81534 1.82331 1.83333 1.85111 1.86352 1.88040 1.90552 1.90724 1.91096 1.91709 1.92670 1.93578 1.95247 1.96657 1.97831 1.98931 1.99193 1.99800 2.00317 2.02810 2.04761 2.06192 2.09519 2.10045 2.13498 2.15392 2.18430 2.19150 2.20235 2.20477 2.22096 2.22617 2.24362 2.27668 2.27978 2.29756 2.29958 2.30964 2.32181 2.32852 2.34309 2.37470 2.39948 2.40079 2.42526 2.49820 2.57676 2.61163 2.61888 2.63335 2.63966 2.64534 2.65504 2.67625 2.70164 2.71707 2.71890 2.74464 2.75373 2.77184 2.80961 2.82491 2.83273 2.85636 2.86383 2.87438 2.90714 2.92488 2.94886 3.00350 3.02517 3.06032 3.10889 3.15309 3.16103 3.25147 3.35957 3.42724 3.50616 3.63814 5.02018 19.67017 19.69248 20.31658 20.32833 20.42918 20.48945 20.70654 20.76645 57.54766 57.62941 57.78108 78.49914 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 C C C H C C H H H H H H H N N Cu Br O C Cs O O Cs -0.169116 -0.168126 0.149816 0.184370 0.008769 -0.195041 0.238752 0.152760 -0.202372 -0.178831 0.163722 -0.154941 0.037494 0.155985 0.190174 0.164467 0.178211 0.155740 0.166288 0.198242 -0.495070 -0.401828 0.121386 -0.938405 -0.604407 0.700103 0.889198 -0.639389 -0.604064 0.896114 0.00000 2.26817039e+00 2.00294600e-01 1.09263482e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 5.7651 0.5091 2.7772 6.4194 -195.0903 -194.0318 -132.2569 -38.2211 -16.1791 7.8052 -21.2973 -20.2388 41.5361 -38.2211 -16.1791 7.8052 2242.9921 1143.3573 389.9717 1055.1975 784.9677 427.9624 459.0047 144.2279 294.5095 -31.9210 -26569.9094 -7944.2258 -3169.8409 -8882.5995 -6168.5162 -6384.8453 -1738.7698 -2241.4575 22.3668 -8863.3698 -3839.7187 -1707.4986 -687.7930 -1915.8913 -479.5034 0 -1086.7996969 4.544E-9 1.418E-5 -15.8340378,-15.047038,30.8810758,-28.416417,-12.0287738,5.8029916 C01 [X(C13H8Br1Cs2Cu1N2O3)] 2.2681704 0.2002946 1.0926348 -0.000012961 0.000006649 -0.000013179 0.000030217 -0.000010587 -0.000015413 -0.000002082 -0.000016895 -0.000011979 -0.000004545 -0.000003749 0.000001826 0.000017990 -0.000008041 -0.000006243 -0.000003936 0.000004620 -0.000009932 0.000020436 0.000008548 -0.000003445 -0.000016119 -0.000003652 0.000013537 0.000007088 0.000002383 -0.000012256 -0.000000357 -0.000002486 0.000001835 -0.000001306 0.000007001 0.000000625 -0.000012959 0.000012241 0.000005607 -0.000002470 0.000016652 0.000003575 0.000012252 -0.000003624 -0.000013217 0.000012569 -0.000010679 -0.000013818 0.000009966 -0.000005698 -0.000015767 -0.000004587 -0.000005637 0.000003017 0.000002960 -0.000000548 -0.000006370 -0.000006644 0.000007042 0.000009754 -0.000010147 0.000009659 0.000018021 -0.000011377 0.000012020 0.000016914 -0.000007453 -0.000004401 -0.000004694 0.000026964 -0.000021967 -0.000031490 0.000008415 -0.000009492 -0.000013321 -0.000011846 0.000005918 0.000017852 -0.000047981 -0.000017787 0.000048555 0.000006593 0.000016419 -0.000020270 -0.000007784 -0.000004930 0.000041824 0.000003520 0.000010909 0.000003203 0.000005584 0.000010115 0.000005247 641.4115999999999 AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;12;13;26;24;27;30;23;21;22;25;28;29;11;14;15;16;17;18;19;20/rA:30nC0C0C0C0C0C0C0C0C0C0H0C0C0H0H0H0H0H0H0H0N0N0CuBr0O0C0Cs0O0O0Cs0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-3.9127,-4.7453,-.1828;-2.7118,-4.8758,.4901;-1.7741,-3.8198,.4511;-2.124,-2.6604,-.2943;-4.1655,-3.5556,-.8938;-.507,-3.8728,1.1221;-1.2017,-1.5506,-.3627;.0435,-1.6375,.314;.3624,-2.8259,1.0556;.9234,-.5377,.2314;1.8822,-.5762,.7411;.5458,.573,-.5029;-.6991,.5799,-1.1443;-.2558,-4.7665,1.6875;-4.6609,-5.5316,-.1771;-2.4783,-5.7781,1.0497;-5.1063,-3.4388,-1.4276;1.3207,-2.8697,1.5664;1.195,1.4379,-.5926;-1.0218,1.4343,-1.729;-1.5631,-.4446,-1.0862;-3.3051,-2.5462,-.9497;-3.3128,-.3819,-1.9179;-7.734,-4.3622,-2.0952;-5.1996,.4085,-1.657;-5.4947,.0411,-2.8858;-7.6422,-.9036,-.4526;-6.6768,.041,-3.3323;-4.4713,-.3956,-3.5948;-6.0534,-2.5505,-5.0137; Gaussian 09 GINC-G2NODEAG2 ROOT Title Card Required ES64L-G09RevD.01 RB3LYP Gen Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/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 0 641.4115999999999 AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;12;13;26;24;27;30;23;21;22;25;28;29;11;14;15;16;17;18;19;20/rA:30nC0C0C0C0C0C0C0C0C0C0H0C0C0H0H0H0H0H0H0H0N0N0CuBr0O0C0Cs0O0O0Cs0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-3.9127,-4.7453,-.1828;-2.7118,-4.8758,.4901;-1.7741,-3.8198,.4511;-2.124,-2.6604,-.2943;-4.1655,-3.5556,-.8938;-.507,-3.8728,1.1221;-1.2017,-1.5506,-.3627;.0435,-1.6375,.314;.3624,-2.8259,1.0556;.9234,-.5377,.2314;1.8822,-.5762,.7411;.5458,.573,-.5029;-.6991,.5799,-1.1443;-.2558,-4.7665,1.6875;-4.6609,-5.5316,-.1771;-2.4783,-5.7781,1.0497;-5.1063,-3.4388,-1.4276;1.3207,-2.8697,1.5664;1.195,1.4379,-.5926;-1.0218,1.4343,-1.729;-1.5631,-.4446,-1.0862;-3.3051,-2.5462,-.9497;-3.3128,-.3819,-1.9179;-7.734,-4.3622,-2.0952;-5.1996,.4085,-1.657;-5.4947,.0411,-2.8858;-7.6422,-.9036,-.4526;-6.6768,.041,-3.3323;-4.4713,-.3956,-3.5948;-6.0534,-2.5505,-5.0137; Title Card Required Redundant internal coordinates found in file. 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 12 12 12 1 12 12 1 1 1 1 1 1 1 14 14 63 79 16 12 133 16 16 133 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 14.0030740 14.0030740 62.9295992 78.9183361 15.9949146 12.0000000 132.9054290 15.9949146 15.9949146 132.9054290 0 0 0 0 0 0 0 0 0 0 1 0 0 1 1 1 1 1 1 1 2 2 3 3 0 0 0 0 0 0 -3.6000000 -3.6000000 -3.6000000 -3.6000000 -3.6000000 -3.6000000 -3.6000000 -3.6000000 -3.6000000 -3.6000000 -1.0000000 -3.6000000 -3.6000000 -1.0000000 -1.0000000 -1.0000000 -1.0000000 -1.0000000 -1.0000000 -1.0000000 (Enter /aplic/Gaussian/g09d01_prebuilt/g09/l101.exe) Structure from the checkpoint file: "/scratch/3579238.1.iqtc12.q/Gau-1404078.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 1 1 1 2 2 3 3 4 4 5 5 6 6 7 7 8 8 9 10 10 12 12 13 13 21 23 23 24 24 25 25 26 26 26 26 27 28 29 2 5 15 3 16 4 6 7 22 17 22 9 14 8 21 9 10 18 11 12 13 19 20 21 23 25 29 27 30 26 27 27 28 29 30 28 30 30 1.3827 1.4089 1.0854 1.4128 1.0872 1.422 1.4347 1.4446 1.3556 1.0879 1.3275 1.3624 1.087 1.4199 1.3701 1.4367 1.4109 1.0868 1.0866 1.384 1.4004 1.0852 1.0845 1.3414 1.9383 2.0623 2.0383 3.8299 3.8241 1.316 3.023 3.3801 1.2637 1.3194 3.3995 3.1807 3.1515 3.0265 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 2 2 5 1 1 3 2 2 4 3 3 7 1 1 17 3 3 9 4 4 8 7 7 9 6 6 8 8 8 11 10 10 13 12 12 20 7 7 13 4 21 21 25 27 23 23 25 25 25 27 27 28 24 24 24 25 27 23 23 24 24 24 28 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 12 12 12 13 13 13 21 21 21 22 23 23 23 24 25 25 26 26 26 26 26 26 27 27 27 27 28 29 29 30 30 30 30 5 15 15 3 16 16 4 6 6 7 22 22 17 22 22 9 14 14 8 21 21 9 10 10 8 18 18 11 12 12 13 19 19 20 21 21 13 23 23 5 25 29 29 30 26 27 28 29 30 29 30 29 25 26 28 28 30 26 30 26 28 29 29 118.7552 121.8594 119.3854 119.5096 121.0203 119.4701 117.4178 123.0721 119.51 119.6078 122.4488 117.9429 119.565 123.1654 117.2695 120.8237 118.5418 120.6343 119.3583 118.475 122.1666 119.4292 118.1186 122.4519 121.2708 120.5884 118.1408 119.6837 119.1097 121.2066 119.3082 121.35 119.3417 121.0194 123.2945 115.6861 118.0019 119.3907 122.5553 118.7031 141.6321 149.9823 65.5811 83.6256 88.8557 128.5576 122.6611 114.8541 146.5245 141.9196 97.6482 122.3902 103.9128 87.6438 83.5216 42.7042 107.3889 89.7987 133.4423 87.4599 83.9993 102.0783 42.9272 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 5 5 15 15 2 2 15 15 1 1 16 16 2 2 6 6 2 2 4 4 3 3 22 22 3 7 1 17 3 3 14 14 4 4 21 21 4 4 8 8 7 7 10 10 7 7 9 9 8 8 11 11 10 10 19 19 12 12 20 20 7 7 13 13 21 21 29 29 21 21 25 25 30 30 30 27 27 27 23 23 23 23 23 29 30 25 27 28 25 27 24 25 27 27 23 23 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 4 4 5 5 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 10 10 10 10 12 12 12 12 13 13 13 13 21 21 21 21 23 23 23 23 23 23 23 23 24 24 24 24 24 24 25 25 25 25 25 26 26 26 26 26 26 26 27 27 28 28 29 29 2 2 2 2 5 5 5 5 3 3 3 3 4 4 4 4 6 6 6 6 7 7 7 7 22 22 22 22 9 9 9 9 8 8 8 8 21 21 21 21 9 9 9 9 10 10 10 10 12 12 12 12 13 13 13 13 21 21 21 21 23 23 23 23 25 25 25 25 29 29 29 29 27 27 27 30 30 30 26 26 26 27 27 27 27 29 29 29 30 30 28 28 30 30 30 30 3 16 3 16 17 22 17 22 4 6 4 6 7 22 7 22 9 14 9 14 8 21 8 21 5 5 4 4 8 18 8 18 9 10 9 10 13 23 13 23 6 18 6 18 11 12 11 12 13 19 13 19 20 21 20 21 7 23 7 23 25 29 25 29 26 27 26 27 26 30 26 30 25 26 28 26 28 29 28 29 30 24 28 24 24 23 23 23 24 24 30 30 24 29 24 28 0.1032 -179.9617 -179.8946 0.0406 -179.9766 -0.0908 0.0212 179.907 -0.1015 179.9112 179.9624 -0.025 179.8257 0.0872 -0.1865 -179.925 -179.8901 -0.0246 0.1228 179.9883 0.174 -179.9306 179.9243 -0.1803 -0.0728 -179.8155 0.0738 179.9621 -0.0439 179.9269 -179.9066 0.0642 -0.0954 -179.8977 -179.9867 0.2109 -179.9461 2.6102 -0.0538 -177.4975 0.0309 -179.9406 179.8243 -0.1471 179.885 -0.2144 0.089 179.9896 0.0727 -179.852 179.9717 0.0469 -179.8317 0.0925 0.0946 -179.9812 -0.1015 177.256 179.8264 -2.8161 100.564 -110.6833 -76.7582 71.9945 169.2137 -96.588 5.7725 99.9708 -165.048 98.6443 -5.7565 -102.0642 -29.682 -13.4917 8.126 13.4149 -8.1943 30.963 167.5684 -8.9705 68.253 -45.892 -109.8013 -39.0647 15.2579 9.0752 -68.4573 -167.4741 36.1712 -15.2836 -10.2896 108.3856 10.2958 -104.6613 43.0549 110.2853 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 3.00e-01 1.00e-07 1.00e-07 2 2 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. 0.00123 0.00262 0.00308 0.00350 0.00542 0.00635 0.00672 0.00764 0.00794 0.00864 0.00951 0.01130 0.01167 0.01518 0.01643 0.01735 0.01824 0.01908 0.02098 0.02150 0.02203 0.02250 0.02356 0.02445 0.02489 0.02641 0.02680 0.02752 0.02838 0.02898 0.03036 0.03785 0.04081 0.05958 0.07377 0.07765 0.10013 0.11037 0.11096 0.11201 0.11626 0.11815 0.12237 0.12397 0.12671 0.13324 0.13382 0.16579 0.18466 0.18842 0.19892 0.20057 0.20245 0.20688 0.21274 0.23188 0.23970 0.25926 0.26692 0.27840 0.28725 0.31480 0.34979 0.35828 0.36071 0.36186 0.36277 0.36373 0.36527 0.36673 0.36817 0.38034 0.38741 0.42326 0.43352 0.44151 0.45303 0.49169 0.50130 0.51055 0.51300 0.53085 0.55827 0.56031 Angle between quadratic step and forces= 54.69 degrees. 1 2 3 0.00111437 0.00000768 0.00000000 0.00000324 0.00000096 0.00000096 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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 2.61292 2.66241 2.05102 2.66980 2.05454 2.68728 2.71120 2.72997 2.56168 2.05589 2.50865 2.57464 2.05411 2.68322 2.58918 2.71497 2.66624 2.05366 2.05335 2.61533 2.64646 2.05080 2.04935 2.53489 3.66284 3.89715 3.85180 7.23746 7.22658 2.48686 5.71263 6.38737 2.38796 2.49324 6.42415 6.01064 5.95543 5.71923 2.07267 2.12685 2.08367 2.08584 2.11220 2.08515 2.04933 2.14801 2.08584 2.08755 2.13713 2.05849 2.08680 2.14964 2.04674 2.10877 2.06895 2.10547 2.08319 2.06778 2.13221 2.08443 2.06156 2.13719 2.11657 2.10466 2.06195 2.08887 2.07886 2.11545 2.08232 2.11796 2.08291 2.11219 2.15190 2.01910 2.05952 2.08376 2.13899 2.07176 2.47195 2.61769 1.14461 1.45954 1.55083 2.24375 2.14084 2.00458 2.55734 2.47696 1.70428 2.13611 1.81362 1.52967 1.45773 0.74533 1.87429 1.56728 2.32901 1.52646 1.46606 1.78160 0.74922 0.00180 -3.14092 -3.13975 0.00071 -3.14118 -0.00158 0.00037 3.13997 -0.00177 3.14004 3.14094 -0.00044 3.13855 0.00152 -0.00325 -3.14028 -3.13968 -0.00043 0.00214 3.14139 0.00304 -3.14038 3.14027 -0.00315 -0.00127 -3.13837 0.00129 3.14093 -0.00077 3.14032 -3.13996 0.00112 -0.00166 -3.13981 -3.14136 0.00368 -3.14065 0.04556 -0.00094 -3.09792 0.00054 -3.14056 3.13853 -0.00257 3.13959 -0.00374 0.00155 3.14141 0.00127 -3.13901 3.14110 0.00082 -3.13865 0.00161 0.00165 -3.14126 -0.00177 3.09370 3.13856 -0.04915 1.75517 -1.93179 -1.33968 1.25654 2.95334 -1.68578 0.10075 1.74482 -2.88063 1.72167 -0.10047 -1.78136 -0.51805 -0.23547 0.14183 0.23413 -0.14302 0.54041 2.92462 -0.15656 1.19124 -0.80097 -1.91639 -0.68181 0.26630 0.15839 -1.19481 -2.92297 0.63131 -0.26675 -0.17959 1.89169 0.17970 -1.82669 0.75145 1.92484 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00002 -0.00001 0.00001 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00002 0.00000 -0.00003 0.00000 -0.00001 0.00000 0.00000 0.00000 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0.00000 -0.00001 0.00000 -0.00001 0.00001 -0.00023 0.00221 -0.00194 0.00181 -0.00080 -0.00031 -0.00036 -0.00223 0.00003 0.00029 0.00001 -0.00645 0.00147 -0.00088 -0.00001 -0.00002 0.00003 -0.00001 0.00001 0.00000 0.00002 -0.00002 0.00000 -0.00002 -0.00003 0.00005 -0.00005 0.00002 0.00004 0.00002 0.00002 -0.00004 -0.00002 0.00005 -0.00003 0.00003 0.00000 -0.00003 -0.00001 0.00000 0.00001 0.00001 0.00002 -0.00003 -0.00001 -0.00001 0.00002 0.00001 -0.00003 0.00002 0.00005 -0.00001 -0.00005 0.00001 -0.00225 0.00248 -0.00003 -0.00005 -0.00083 0.00264 0.00024 0.00007 -0.00087 0.00271 0.00050 -0.00029 -0.00074 -0.00028 -0.00034 0.00053 0.00126 0.00067 -0.00185 -0.00018 -0.00091 0.00078 -0.00007 0.00022 -0.00002 0.00016 -0.00008 0.00024 0.00007 0.00029 0.00013 -0.00028 -0.00049 -0.00004 -0.00026 -0.00007 0.00007 0.00014 0.00027 0.00030 0.00020 0.00008 -0.00002 -0.00037 -0.00024 -0.00049 -0.00037 0.00021 0.00034 -0.00029 -0.00045 -0.00007 -0.00015 0.00003 -0.00005 0.00038 0.00028 0.00025 0.00015 -0.00047 -0.00015 -0.00034 -0.00002 -0.00016 -0.00008 -0.00006 0.00002 0.00010 0.00015 0.00000 0.00004 -0.00023 -0.00004 -0.00019 0.00001 0.00016 0.00004 -0.00003 -0.00016 0.00025 -0.00008 0.00013 -0.00020 -0.00344 -0.00268 -0.00311 -0.00235 0.00207 0.00049 0.00042 -0.00115 0.00021 -0.00066 -0.00039 -0.00127 -0.00064 -0.00003 0.00014 -0.00006 0.00004 -0.00080 -0.00036 -0.00056 -0.00121 0.00334 0.00252 0.00194 0.00002 0.00074 -0.00097 0.00052 0.00310 -0.00011 -0.00019 -0.00133 0.00027 -0.00214 0.00398 0.00149 0.00002 -0.00002 0.00000 -0.00002 0.00000 0.00002 -0.00001 0.00009 -0.00001 0.00002 -0.00001 -0.00001 0.00000 -0.00003 0.00001 -0.00002 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00001 -0.00023 0.00221 -0.00194 0.00181 -0.00080 -0.00031 -0.00036 -0.00223 0.00003 0.00028 0.00001 -0.00645 0.00147 -0.00088 -0.00001 -0.00002 0.00003 -0.00001 0.00001 0.00000 0.00002 -0.00002 0.00000 -0.00002 -0.00003 0.00005 -0.00005 0.00002 0.00004 0.00002 0.00002 -0.00004 -0.00002 0.00005 -0.00003 0.00003 0.00000 -0.00003 -0.00001 0.00000 0.00001 0.00001 0.00002 -0.00003 -0.00001 -0.00001 0.00002 0.00001 -0.00003 0.00002 0.00005 -0.00001 -0.00005 0.00001 -0.00225 0.00249 -0.00004 -0.00004 -0.00083 0.00264 0.00024 0.00007 -0.00087 0.00271 0.00050 -0.00029 -0.00074 -0.00028 -0.00035 0.00053 0.00126 0.00067 -0.00185 -0.00018 -0.00091 0.00077 -0.00007 0.00022 -0.00002 0.00016 -0.00008 0.00024 0.00007 0.00029 0.00013 -0.00028 -0.00049 -0.00004 -0.00026 -0.00007 0.00007 0.00014 0.00027 0.00030 0.00020 0.00008 -0.00002 -0.00037 -0.00024 -0.00049 -0.00037 0.00021 0.00034 -0.00029 -0.00045 -0.00007 -0.00015 0.00003 -0.00005 0.00038 0.00028 0.00025 0.00015 -0.00047 -0.00015 -0.00034 -0.00002 -0.00016 -0.00008 -0.00006 0.00002 0.00010 0.00015 0.00000 0.00004 -0.00023 -0.00004 -0.00019 0.00001 0.00016 0.00004 -0.00003 -0.00016 0.00025 -0.00008 0.00013 -0.00020 -0.00344 -0.00268 -0.00311 -0.00235 0.00207 0.00049 0.00042 -0.00116 0.00021 -0.00066 -0.00039 -0.00127 -0.00064 -0.00002 0.00014 -0.00006 0.00004 -0.00081 -0.00036 -0.00056 -0.00121 0.00334 0.00252 0.00194 0.00001 0.00074 -0.00097 0.00052 0.00310 -0.00011 -0.00019 -0.00133 0.00027 -0.00214 0.00398 0.00148 2.61294 2.66240 2.05102 2.66978 2.05453 2.68730 2.71118 2.73006 2.56166 2.05590 2.50864 2.57463 2.05412 2.68319 2.58919 2.71495 2.66625 2.05366 2.05335 2.61533 2.64645 2.05080 2.04934 2.53490 3.66261 3.89936 3.84986 7.23927 7.22577 2.48655 5.71226 6.38514 2.38798 2.49353 6.42416 6.00419 5.95690 5.71835 2.07266 2.12683 2.08370 2.08583 2.11221 2.08515 2.04935 2.14799 2.08584 2.08753 2.13711 2.05854 2.08675 2.14966 2.04678 2.10879 2.06896 2.10543 2.08318 2.06783 2.13218 2.08447 2.06156 2.13716 2.11656 2.10467 2.06196 2.08888 2.07888 2.11542 2.08231 2.11794 2.08293 2.11220 2.15187 2.01912 2.05957 2.08375 2.13895 2.07177 2.46970 2.62017 1.14457 1.45950 1.54999 2.24640 2.14108 2.00465 2.55646 2.47967 1.70478 2.13582 1.81288 1.52939 1.45738 0.74586 1.87555 1.56795 2.32715 1.52628 1.46515 1.78238 0.74915 0.00202 -3.14095 -3.13959 0.00063 -3.14095 -0.00151 0.00066 3.14010 -0.00205 3.13955 3.14090 -0.00069 3.13848 0.00159 -0.00311 -3.14001 -3.13938 -0.00023 0.00222 3.14137 0.00267 -3.14062 3.13978 -0.00351 -0.00106 -3.13803 0.00100 3.14048 -0.00083 3.14017 -3.13994 0.00107 -0.00129 -3.13953 -3.14112 0.00383 -3.14112 0.04541 -0.00128 -3.09793 0.00038 -3.14064 3.13847 -0.00255 3.13969 -0.00360 0.00155 3.14145 0.00103 -3.13905 3.14091 0.00083 -3.13850 0.00165 0.00162 -3.14142 -0.00152 3.09362 3.13870 -0.04935 1.75173 -1.93447 -1.34279 1.25420 2.95540 -1.68529 0.10117 1.74366 -2.88042 1.72101 -0.10086 -1.78262 -0.51869 -0.23550 0.14197 0.23407 -0.14298 0.53960 2.92426 -0.15713 1.19003 -0.79763 -1.91388 -0.67987 0.26632 0.15913 -1.19577 -2.92246 0.63440 -0.26686 -0.17978 1.89035 0.17996 -1.82882 0.75543 1.92633 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000026 0.000006 0.006233 0.001116 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -3.657604e-07 Grimme-D3 -0.0489419634 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None Matrix inversion Toluene 2.374100 2.238315 0.000000 1.382696 0.000000 2.415013 1.412799 0.000000 2.749326 2.422495 1.422050 0.000000 1.408887 2.402315 2.756375 2.308346 0.000000 3.750026 2.503310 1.434704 2.467900 4.189133 0.000000 4.193826 3.750250 2.477730 1.444638 3.617454 2.842501 0.000000 5.055388 4.255475 2.843352 2.472734 4.780531 2.439772 1.419899 0.000000 4.847126 3.738011 2.432652 2.834091 4.983465 1.362442 2.466757 1.436701 0.000000 6.423694 5.665748 4.254032 3.750867 6.022518 3.736619 2.427992 1.410914 2.496036 0.000000 7.198374 6.297187 4.896263 4.633133 6.937200 4.089141 3.417416 2.165580 2.733131 1.086585 0.000000 6.947313 6.425482 5.058486 4.198352 6.276469 4.849105 2.753730 2.409550 3.743714 1.383973 2.157397 0.000000 6.293618 6.040382 4.801876 3.640382 5.401907 4.999969 2.324313 2.755912 4.191229 2.402945 3.399246 1.400448 0.000000 4.107540 2.734631 2.174900 3.442878 4.838976 1.086990 3.929410 3.430228 2.132384 4.625291 4.798426 5.826680 6.066252 0.000000 1.085353 2.161967 3.414488 3.833160 2.159536 4.657700 5.277169 6.126686 5.837296 7.502682 8.259019 8.030025 7.347179 4.844344 0.000000 2.154830 1.087213 2.165497 3.413506 3.400542 2.742532 4.636453 4.903614 4.096972 6.301069 6.794807 7.203635 6.957270 2.523879 2.515891 0.000000 2.163591 3.387555 3.844247 3.283919 1.087930 5.276561 4.465942 5.726939 6.037273 6.893878 7.857277 6.992501 5.971007 5.915583 2.478246 4.302991 0.000000 5.828051 4.630772 3.424037 3.920691 6.051555 2.131707 3.438616 2.172078 1.086752 2.716295 2.501280 4.090772 4.829814 2.469338 6.775317 4.812308 7.112912 0.000000 8.030565 7.503244 6.127700 5.282195 7.332214 5.834473 3.837798 3.406828 4.646589 2.157759 2.511570 1.085235 2.151386 6.767470 9.112563 8.262108 8.011625 4.820045 0.000000 6.995448 6.899103 5.737993 4.476626 5.956468 6.046416 3.287683 3.839927 5.274502 3.393512 4.310148 2.168555 1.084469 7.121059 8.010933 7.865255 6.365604 5.905212 2.491146 0.000000 4.983300 4.841435 3.714816 2.419019 4.060518 4.212403 1.370134 2.442301 3.737120 2.815571 3.902152 2.413105 1.341405 5.299192 6.024968 5.817772 4.651437 4.607994 3.375625 2.058276 0.000000 2.406995 2.802108 2.434836 1.355580 1.327521 3.725765 2.399976 3.692657 4.189325 4.827964 5.800695 4.975750 4.074462 4.602516 3.368626 3.889316 2.066240 5.275723 6.020957 4.654582 2.733109 0.000000 4.733934 5.133632 4.449598 3.039888 3.442120 5.412937 2.870695 4.221668 5.321878 4.752772 5.839193 4.219288 2.890427 6.447394 5.600618 6.214695 3.577945 6.308585 5.038691 2.929642 1.938291 2.370988 0.000000 4.290206 5.671757 6.503690 6.132753 3.850670 7.925815 7.319582 8.585839 8.822643 9.746248 10.716766 9.769600 8.649674 8.390213 3.806571 6.286265 2.864091 9.880336 10.752944 8.876164 7.378680 4.921856 5.951549 0.000000 5.512888 6.222772 5.835879 4.553573 4.167247 6.933514 4.636461 5.963381 6.982631 6.477116 7.541475 5.862493 4.532869 7.899918 6.145333 7.280593 3.855279 7.978220 6.563882 4.302530 3.778634 3.580470 2.062281 5.419802 0.000000 5.720045 6.581503 6.315410 5.037414 4.320979 7.500542 5.227689 6.612700 7.619748 7.158453 8.243439 6.515216 5.130325 8.454249 6.251949 7.645284 3.793019 8.645449 7.208455 4.825515 4.351050 3.903425 2.424137 5.002845 1.315990 0.000000 5.361070 6.401199 6.614829 5.793278 4.394868 7.887102 6.473536 7.758653 8.369268 8.600653 9.604542 8.320203 7.133419 8.605910 5.512006 7.258389 3.716004 9.395517 9.143270 7.136172 6.129253 4.664275 4.600340 3.829900 3.022992 3.380052 0.000000 6.361500 7.382817 7.297725 6.103702 5.018790 8.557178 6.428688 7.827865 8.776349 8.414149 9.498993 7.775230 6.388295 9.462577 6.713612 8.407848 4.266559 9.819837 8.451217 6.040762 5.606310 4.872234 3.673706 4.694259 2.263523 1.263652 3.180695 0.000000 5.556431 6.312974 5.947246 4.640337 4.168261 7.074987 4.740317 6.099573 7.134315 6.615382 7.694204 5.972405 4.602834 8.048512 6.172076 7.383443 3.789590 8.142874 6.669539 4.327704 3.841005 3.603015 2.038285 5.350443 2.220834 1.319367 4.492892 2.263570 0.000000 5.721610 6.845696 7.056020 6.142036 4.641944 8.376024 6.794813 8.147970 8.836001 8.957560 9.999476 8.582103 7.310224 9.133940 5.849589 7.743584 3.813936 9.888155 9.380456 7.210027 6.326337 4.906026 4.668823 3.824139 4.555414 3.399515 5.102941 3.151476 3.026487 0.000000 0.1487792 0.0739901 0.0715656 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. 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. Defaulting to unpruned grid for atomic number 55. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 366 366 366 366 366 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 1 1 -1086.79969688006 -1086.79969688 1 9.757181146586e+02 -6.374659151738e+03 2.397172745364e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 437450 IEndB= 437450 NGot= 805306368 MDV= 805022829 LenX= 805022829 LenY= 804885488 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Using compressed storage, NAtomX= 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= 2.3741, EpsInf= 2.2383) 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-07 RMS, and 1.0D-06 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. MDV= 805305715 using IRadAn= 1. Defaulting to unpruned grid for atomic number 55. Defaulting to unpruned grid for atomic number 55. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 820000000 NMat= 93 IRICut= 232 DoRegI=T DoRafI=T ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 93 NMatS0= 93 NMatT0= 0 NMatD0= 93 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 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 93 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 90 vectors produced by pass 0 Test12= 2.39D-12 1.08D-08 XBig12= 7.27D+02 1.93D+01. AX will form 90 AO Fock derivatives at one time. 90 vectors produced by pass 1 Test12= 2.39D-12 1.08D-08 XBig12= 2.00D+02 2.54D+00. 90 vectors produced by pass 2 Test12= 2.39D-12 1.08D-08 XBig12= 6.08D+00 2.87D-01. 90 vectors produced by pass 3 Test12= 2.39D-12 1.08D-08 XBig12= 5.01D-02 3.10D-02. 90 vectors produced by pass 4 Test12= 2.39D-12 1.08D-08 XBig12= 1.43D-04 1.46D-03. 61 vectors produced by pass 5 Test12= 2.39D-12 1.08D-08 XBig12= 2.20D-07 5.32D-05. 3 vectors produced by pass 6 Test12= 2.39D-12 1.08D-08 XBig12= 3.00D-10 2.46D-06. 3 vectors produced by pass 7 Test12= 2.39D-12 1.08D-08 XBig12= 4.37D-13 1.40D-07. InvSVY: IOpt=1 It= 1 EMax= 2.84D-14 Solved reduced A of dimension 517 with 93 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 293.46 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 377.127 39.817 298.535 98.302 -60.789 204.722 514.082 54.796 402.725 137.932 -84.071 275.305 (Enter /aplic/Gaussian/g09d01_prebuilt/g09/l716.exe) PT3930.400S 2026-06-26T09:33:40.000 -10.25134 -10.23401 -10.23077 -10.22733 -10.21931 -10.21158 -10.20911 -10.20545 -10.20531 -10.19976 -10.19915 -10.19901 -10.19333 -4.44593 -2.74432 -2.74106 -2.73636 -1.02320 -1.02173 -1.00141 -0.96833 -0.94230 -0.88803 -0.87354 -0.85583 -0.81423 -0.80672 -0.75415 -0.75131 -0.66410 -0.66148 -0.65165 -0.63964 -0.60908 -0.56064 -0.54218 -0.51948 -0.50050 -0.49899 -0.49830 -0.49670 -0.49542 -0.49288 -0.49186 -0.48817 -0.47157 -0.44309 -0.44230 -0.43661 -0.42873 -0.42550 -0.41337 -0.40617 -0.39521 -0.38512 -0.37823 -0.37507 -0.36821 -0.36122 -0.34746 -0.32959 -0.30680 -0.30348 -0.28830 -0.26245 -0.25130 -0.24143 -0.23412 -0.22573 -0.22347 -0.20527 -0.20218 -0.20122 -0.19950 -0.19839 -0.19298 -0.18873 -0.17034 -0.14313 -0.06223 -0.05858 -0.01757 -0.01388 -0.00862 0.00287 0.01334 0.01671 0.02102 0.02204 0.02625 0.03535 0.04303 0.05360 0.05556 0.05738 0.06434 0.07286 0.07850 0.08787 0.09635 0.10806 0.11357 0.11443 0.12357 0.12592 0.13712 0.13925 0.15767 0.17306 0.19044 0.19201 0.19954 0.20342 0.21620 0.23320 0.24022 0.25122 0.25450 0.25952 0.26941 0.28210 0.28643 0.29857 0.30270 0.31757 0.31888 0.32389 0.32751 0.33120 0.33403 0.34322 0.35281 0.35947 0.37037 0.39192 0.39363 0.40759 0.42456 0.44800 0.46479 0.47983 0.49867 0.49946 0.51239 0.51564 0.52714 0.52978 0.53359 0.54755 0.55235 0.55775 0.56634 0.57276 0.57904 0.58651 0.58787 0.59076 0.59780 0.60087 0.60935 0.61856 0.62105 0.62805 0.63391 0.63961 0.64234 0.64942 0.66126 0.66791 0.67969 0.69371 0.69902 0.71007 0.73832 0.74349 0.76389 0.77544 0.80942 0.81877 0.82972 0.83548 0.84565 0.84815 0.85567 0.86062 0.87562 0.88763 0.91760 0.92823 0.93361 0.94439 0.95472 0.96795 0.97950 0.98671 0.99668 0.99829 1.01978 1.02414 1.05462 1.06178 1.08282 1.09380 1.09609 1.11615 1.12279 1.13965 1.14782 1.15067 1.16048 1.17932 1.19040 1.19869 1.20981 1.23488 1.23690 1.24680 1.26178 1.26615 1.27966 1.28745 1.29159 1.34693 1.35884 1.36576 1.38812 1.40732 1.42907 1.43544 1.43970 1.45703 1.45947 1.48095 1.48486 1.48803 1.49022 1.49656 1.51947 1.53383 1.54067 1.55089 1.59191 1.60619 1.63790 1.66550 1.71492 1.74133 1.75815 1.78763 1.78917 1.79220 1.81534 1.82331 1.83333 1.85111 1.86352 1.88040 1.90552 1.90724 1.91096 1.91709 1.92670 1.93578 1.95247 1.96657 1.97831 1.98931 1.99193 1.99800 2.00317 2.02810 2.04761 2.06192 2.09519 2.10045 2.13498 2.15392 2.18430 2.19150 2.20235 2.20477 2.22096 2.22617 2.24362 2.27668 2.27978 2.29756 2.29958 2.30964 2.32181 2.32852 2.34309 2.37470 2.39948 2.40079 2.42526 2.49820 2.57676 2.61163 2.61888 2.63335 2.63966 2.64534 2.65504 2.67625 2.70164 2.71707 2.71890 2.74464 2.75373 2.77184 2.80961 2.82491 2.83273 2.85636 2.86383 2.87438 2.90714 2.92488 2.94886 3.00350 3.02517 3.06032 3.10889 3.15309 3.16103 3.25147 3.35957 3.42724 3.50616 3.63814 5.02018 19.67017 19.69248 20.31658 20.32833 20.42918 20.48945 20.70654 20.76645 57.54766 57.62941 57.78108 78.49914 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 C C C H C C H H H H H H H N N Cu Br O C Cs O O Cs -0.169116 -0.168126 0.149816 0.184371 0.008769 -0.195042 0.238752 0.152760 -0.202372 -0.178831 0.163722 -0.154942 0.037494 0.155985 0.190174 0.164467 0.178211 0.155740 0.166288 0.198242 -0.495071 -0.401827 0.121386 -0.938405 -0.604407 0.700103 0.889198 -0.639389 -0.604063 0.896114 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 12 13 21 22 23 24 25 26 27 28 29 30 C C C C C C C C C C C C N N Cu Br O C Cs O O Cs 0.021057 -0.003659 0.149816 0.184371 0.186981 -0.039057 0.238752 0.152760 -0.046632 -0.015109 0.011346 0.235736 -0.495071 -0.401827 0.121386 -0.938405 -0.604407 0.700103 0.889198 -0.639389 -0.604063 0.896114 0.00000 2.26817084e+00 2.00295363e-01 1.09263473e+00 3.77127318e+02 3.98173228e+01 2.98535022e+02 9.83016160e+01 -6.07892246e+01 2.04721651e+02 -14.3251 -5.8053 -0.0005 0.0005 0.0006 9.6923 15.4165 19.0912 25.6719 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 12.7986 13.9261 25.3299 37.5819 40.7354 46.2931 48.5966 59.2872 72.8463 77.4534 91.9545 104.1970 110.7058 113.1524 132.8185 158.7930 163.9197 174.1620 226.7152 244.3683 254.7987 284.5852 345.9602 416.2035 430.0974 453.1495 482.2007 520.1648 522.0190 561.4654 565.9945 621.8884 643.4759 669.0012 721.7071 733.6948 741.4694 743.7637 783.6500 821.0507 836.8988 847.5354 866.9199 877.3024 914.1184 945.4569 981.4950 990.2927 995.3199 1025.3461 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