Gaussian 09 GINC-G16NODEAG2 ROOT Title Card Required ES64L-G09RevD.01 30-Jun-2026 Gaussian 09 24-Apr-2013 ES64L-G09RevD.01 RB3LYP Gen FOpt #p opt=modredundant freq b3lyp/gen scrf=(smd,solvent=toluene) nosymm cphf=conver=7 empiricaldispersion=gd3 int=(acc2e=11,grid=ultrafine) pseudo=cards 737.4972 0 1 AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;12;13;25;26;27;28;29;31;33;35;42;24;39;43;23;21;22;40;41;44;11;14;15;16;17;18;19;20;30;32;34;36;37;38/rA:44nC0C0C0C0C0C0C0C0C0C0H0C0C0H0H0H0H0H0H0H0N0N0CuBr0C0C0C0C0C0H0C0H0C0H0C0H0H0H0Cs0O0O0C0Cs0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-5.6731,-4.0708,-.3543;-4.4775,-4.6985,-.0592;-3.2917,-3.9325,.0124;-3.404,-2.541,-.2415;-5.6848,-2.6846,-.6208;-2.01,-4.4893,.3433;-2.2396,-1.6968,-.0854;-.9879,-2.2799,.241;-.9027,-3.6993,.4397;.1152,-1.4099,.3857;1.0904,-1.8191,.6371;-.0621,-.0503,.2126;-1.3485,.4358,-.0846;-1.9415,-5.5596,.5208;-6.605,-4.627,-.3921;-4.4368,-5.7678,.134;-6.5999,-2.1321,-.8606;.0634,-4.1293,.6911;.7651,.6447,.3157;-1.5402,1.496,-.2204;-2.4043,-.3577,-.2176;-4.573,-1.9509,-.5905;-4.4144,.3188,-.3869;-4.0216,2.0216,-2.2278;-5.1628,.1903,1.6874;-4.2105,-.3633,2.6067;-6.0558,.5696,.9129;-3.1665,.4174,3.1416;-4.2679,-1.734,2.9321;-7.0012,.6839,.3931;-2.2072,-.1595,3.9706;-3.1125,1.4712,2.8845;-3.3053,-2.3032,3.7639;-5.0644,-2.3408,2.5131;-2.2696,-1.5214,4.2831;-1.4045,.4543,4.3715;-3.3591,-3.3631,3.999;-1.5172,-1.9686,4.9273;-7.3281,3.661,-1.2048;-8.3041,1.1167,-2.6642;-8.2628,.9614,-.4217;-8.1292,.3896,-1.6225;-6.1405,-.5946,-4.1155;-7.7916,-.8479,-1.6915; g09 /aplic/Gaussian/g09d01_prebuilt/g09/l1.exe "/scratch/3580114.1.iqtc12.q/Gau-1011876.inp" -scrdir="/scratch/3580114.1.iqtc12.q/" mem=6GB nprocshared=16 #p opt=modredundant freq b3lyp/gen scrf=(smd,solvent=toluene) nosymm c 1/14=-1,18=120,19=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 B F 27 30 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 12 12 12 12 12 12 12 12 12 12 1 12 12 1 1 1 1 1 1 1 14 14 63 79 12 12 12 12 12 1 12 1 12 1 12 1 1 1 133 16 16 12 133 16 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 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 132.9054290 15.9949146 15.9949146 12.0000000 132.9054290 15.9949146 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 1 0 1 0 1 0 1 1 1 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 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 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 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 23 23 24 24 25 25 26 26 27 28 28 29 29 31 31 33 33 35 39 39 39 40 40 41 42 42 43 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 24 25 27 43 39 43 26 27 28 29 30 31 32 33 34 35 36 35 37 38 40 41 42 42 43 42 43 44 44 1.3822 1.4117 1.0859 1.4135 1.0874 1.419 1.436 1.4466 1.3552 1.0955 1.3324 1.3636 1.0871 1.4189 1.3557 1.4358 1.4123 1.0869 1.0871 1.382 1.4069 1.0853 1.0859 1.3274 2.1276 2.5382 2.2089 2.1087 4.2091 3.8298 3.8598 1.4348 1.2414 1.409 1.4099 1.085 1.393 1.0861 1.3938 1.0855 1.3986 1.0871 1.3976 1.087 1.0868 3.0913 2.9622 3.3939 1.2824 3.117 1.3368 3.3374 1.2845 2.9438 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|Frozen|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 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 21 21 24 24 25 27 23 39 23 25 25 28 23 25 26 26 31 26 26 33 28 28 35 29 29 35 31 31 33 24 24 24 40 39 39 39 40 40 41 41 23 23 23 24 24 24 40 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 23 23 23 23 23 24 24 25 26 26 26 27 27 28 28 28 29 29 29 31 31 31 33 33 33 35 35 35 39 39 39 39 40 42 42 42 42 42 42 43 43 43 43 43 43 43 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 24 25 27 43 25 27 43 43 39 43 26 28 29 29 30 30 31 32 32 33 34 34 35 36 36 35 37 37 33 38 38 40 41 42 41 43 43 44 41 44 43 44 40 42 44 40 42 44 44 119.5595 121.1429 119.2961 119.3691 121.1156 119.508 117.1268 123.3871 119.4798 119.2893 122.7753 117.9072 122.9168 121.9763 115.1059 121.0923 118.4005 120.5066 119.6755 117.9091 122.3803 119.3711 117.3502 123.2604 120.9776 120.5964 118.4124 119.5011 119.5378 120.9602 118.9235 121.3476 119.7227 121.6789 122.816 115.5051 118.9482 115.8894 124.7069 119.0693 97.1692 103.1132 136.3995 112.8873 140.5811 119.1923 132.8664 104.6333 87.6977 86.9506 113.5334 121.4102 119.7354 118.7636 113.2958 163.323 120.4434 118.988 120.5612 120.4416 118.9649 120.5875 120.3629 119.6083 120.0283 120.3306 119.5459 120.1206 119.6563 120.1419 120.2018 78.1215 87.3019 76.0125 43.5399 116.9061 103.6236 150.8304 118.264 122.5787 148.9525 119.1201 75.7043 61.2271 61.2663 77.363 76.2265 87.9089 43.4931 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A90 A91 26 26 25 25 27 27 1 1 -1 -2 175.941 estimate D2E/DX2|estimate D2E/DX2 176.0156 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 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 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 7 7 13 13 13 13 21 25 27 21 24 43 21 24 43 21 21 21 25 25 25 27 27 27 23 23 23 43 43 43 39 39 39 23 23 28 29 25 25 29 29 25 25 28 28 26 26 32 32 26 26 34 34 28 28 36 36 29 29 37 37 24 41 24 24 39 39 39 39 39 41 41 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 21 21 21 21 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 24 24 24 24 24 24 24 24 24 25 25 26 26 26 26 26 26 26 26 26 26 28 28 28 28 29 29 29 29 31 31 31 31 33 33 33 33 39 39 39 39 40 40 40 42 42 42 42 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 23 23 23 23 24 24 24 25 25 25 27 27 27 43 43 43 43 43 43 43 43 43 39 39 39 39 39 39 43 43 43 26 26 27 27 28 28 28 28 29 29 29 29 31 31 31 31 33 33 33 33 35 35 35 35 35 35 35 35 40 40 42 42 43 43 43 43 43 43 43 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 24 25 27 43 24 25 27 43 39 39 39 26 26 26 30 30 30 40 42 44 40 42 44 40 42 44 40 41 42 40 41 42 40 42 44 28 29 30 30 31 32 31 32 33 34 33 34 35 36 35 36 35 37 35 37 33 38 33 38 31 38 31 38 43 43 43 44 23 24 44 23 24 23 24 1.9982 -178.9891 -178.443 0.5697 179.9913 -0.3693 0.4242 -179.9363 -0.626 178.4615 -179.6548 -0.5673 175.524 -2.5038 -3.6008 178.3714 -177.9494 1.7755 1.1177 -179.1573 3.7011 -174.1942 -178.1753 3.9294 4.1688 -173.8847 -2.6853 176.9805 1.3304 179.9715 -178.3888 0.2523 -1.3165 -179.8078 176.4811 -2.0102 -179.6922 7.6851 2.4732 -170.1495 -1.2136 -179.8837 177.1838 -1.4863 179.9025 0.2348 1.4748 -178.1929 0.9799 -179.9311 -178.6828 0.4062 179.4256 -0.5577 0.3215 -179.6618 -1.1603 170.7619 178.8555 -9.2224 -137.6869 76.3416 74.6506 -72.5886 50.1688 -95.8027 -97.4936 115.2671 -160.6799 -39.8069 -5.6759 -3.4292 -122.4554 136.128 -163.8774 53.5632 -14.8911 -174.9945 166.2815 140.5723 48.3012 29.5771 3.8679 27.6921 8.968 -16.7412 -74.1607 -31.187 -51.4958 5.281 48.2547 27.9459 -5.2524 -28.4328 -47.8795 80.0723 -96.4185 -150.7368 31.9108 -176.21 2.8029 0.314 179.3269 176.3655 -2.7453 -0.2181 -179.3289 -0.0556 179.6719 -179.0529 0.6746 -0.1369 -179.5261 178.9593 -0.4298 -0.3025 179.773 179.9711 0.0466 0.3985 -179.677 179.7841 -0.2914 -7.3325 -106.0471 -33.841 20.6516 44.6676 7.2963 107.7819 69.2629 33.5081 15.678 -20.0767 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 264 264 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 27 out of a maximum of 264 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00205 0.00212 0.00407 0.00614 0.00737 0.00856 0.01287 0.01580 0.01655 0.01740 0.01746 0.01787 0.01811 0.01903 0.01944 0.01960 0.01992 0.02034 0.02048 0.02062 0.02072 0.02083 0.02097 0.02105 0.02112 0.02119 0.02142 0.02148 0.02153 0.02164 0.02173 0.02187 0.02260 0.02280 0.02359 0.02384 0.02502 0.02631 0.02805 0.03076 0.03266 0.04097 0.04898 0.06383 0.07075 0.07741 0.08552 0.08629 0.10554 0.11256 0.11629 0.12037 0.15074 0.15983 0.15992 0.15997 0.15998 0.15999 0.16000 0.16000 0.16001 0.16003 0.16006 0.16024 0.16033 0.16181 0.17185 0.19932 0.20913 0.22004 0.22023 0.22111 0.22204 0.22520 0.23410 0.23630 0.23872 0.24377 0.24880 0.24929 0.25487 0.26395 0.29449 0.33936 0.35111 0.35149 0.35154 0.35156 0.35167 0.35173 0.35184 0.35268 0.35289 0.35302 0.35358 0.35362 0.35841 0.37054 0.38970 0.39861 0.40019 0.40187 0.40869 0.41388 0.41645 0.41931 0.42388 0.43224 0.43663 0.44777 0.45230 0.46112 0.46596 0.47030 0.47381 0.48143 0.50614 0.51898 0.53938 0.56388 0.58324 0.60756 0.64277 0.86625 1.75824 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 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R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 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 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 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 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 2.61151 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0.04160 -3.00911 -0.01823 -3.13913 3.09639 -0.02452 3.14111 0.00499 0.02598 -3.11014 0.01616 -3.14097 -3.11988 0.00618 3.13189 -0.01003 0.00558 -3.13634 -0.01870 3.02142 3.12259 -0.12049 -2.43737 1.39713 1.33536 -1.24880 0.80215 -1.64654 -1.70831 1.99072 -2.84005 -0.77394 -0.17970 -0.01770 -2.05866 2.47382 -2.89526 0.95674 -0.27827 -3.04111 2.90256 2.45172 0.80131 0.46179 0.01095 0.49440 0.15488 -0.29597 -1.26072 -0.50512 -0.85016 0.09223 0.84782 0.50279 -0.09237 -0.50430 -0.85068 1.41415 -1.66813 -2.39148 0.80267 -3.07881 0.04563 0.00366 3.12810 3.08003 -0.04812 -0.00362 -3.13176 0.00123 3.13705 -3.12294 0.01287 -0.00131 -3.13437 3.12661 -0.00645 -0.00619 3.13730 3.14120 0.00151 0.00623 -3.13727 3.13923 -0.00426 -0.13971 -1.91479 -0.61948 0.33338 0.78606 0.13847 1.89869 1.24168 0.61282 0.30046 -0.32840 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000017 0.000003 0.001728 0.000357 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -9.661149e-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 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 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 23 23 24 24 25 25 26 26 27 28 28 29 29 31 31 33 33 35 39 39 39 40 40 41 42 42 43 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 24 25 27 43 39 43 26 27 28 29 30 31 32 33 34 35 36 35 37 38 40 41 42 42 43 42 43 44 44 1.382 1.4123 1.0858 1.414 1.0875 1.4181 1.4361 1.446 1.3562 1.0997 1.3335 1.364 1.087 1.4186 1.3557 1.4358 1.4126 1.0869 1.087 1.3821 1.407 1.0852 1.086 1.3271 2.1256 2.5038 2.2269 2.1333 4.1626 3.8583 3.9063 1.4328 1.2328 1.4082 1.4095 1.085 1.3928 1.0861 1.3934 1.0855 1.3986 1.0869 1.3978 1.0867 1.0867 3.0131 2.9451 3.3331 1.2964 3.0191 1.3101 3.3338 1.2992 2.9383 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0276|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 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 21 21 24 24 25 27 23 39 23 25 25 28 23 25 26 26 31 26 26 33 28 28 35 29 29 35 31 31 33 24 24 24 40 39 39 39 40 40 41 41 23 23 23 24 24 24 40 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 23 23 23 23 23 24 24 25 26 26 26 27 27 28 28 28 29 29 29 31 31 31 33 33 33 35 35 35 39 39 39 39 40 42 42 42 42 42 42 43 43 43 43 43 43 43 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 24 25 27 43 25 27 43 43 39 43 26 28 29 29 30 30 31 32 32 33 34 34 35 36 36 35 37 37 33 38 38 40 41 42 41 43 43 44 41 44 43 44 40 42 44 40 42 44 44 119.7205 121.1084 119.1692 119.3911 121.1346 119.4697 117.0861 123.4714 119.4376 119.3134 122.7565 117.9091 123.176 121.6887 115.1349 121.133 118.3749 120.4919 119.7457 117.8292 122.395 119.3117 117.2951 123.3762 120.9561 120.5814 118.4517 119.4902 119.5675 120.9416 118.9442 121.3343 119.7156 121.703 122.7421 115.5549 119.0147 115.022 125.7324 119.2534 98.9486 102.8629 135.4827 113.794 134.9417 116.6313 134.0166 104.8788 90.3773 85.3302 112.0463 121.3822 119.4233 119.1086 114.6321 165.5789 120.2334 119.1105 120.6487 120.2394 119.0541 120.7019 120.3427 119.6062 120.0503 120.3 119.551 120.1472 119.7746 120.0886 120.1368 76.6547 88.465 76.2865 44.4297 121.4714 104.2447 151.9554 119.672 120.3119 153.4157 119.9644 76.3081 62.37 61.9797 75.8259 75.6062 87.2855 44.3838 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A90 26 25 27 1 -1 175.5823 -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 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 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 7 7 13 13 13 13 21 25 27 21 24 43 21 24 43 21 21 21 25 25 25 27 27 27 23 23 23 43 43 43 39 39 39 23 23 28 29 25 25 29 29 25 25 28 28 26 26 32 32 26 26 34 34 28 28 36 36 29 29 37 37 24 41 24 24 39 39 39 39 39 41 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 21 21 21 21 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 24 24 24 24 24 24 24 24 24 25 25 26 26 26 26 26 26 26 26 26 26 28 28 28 28 29 29 29 29 31 31 31 31 33 33 33 33 39 39 39 39 40 40 40 42 42 42 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 23 23 23 23 24 24 24 25 25 25 27 27 27 43 43 43 43 43 43 43 43 43 39 39 39 39 39 39 43 43 43 26 26 27 27 28 28 28 28 29 29 29 29 31 31 31 31 33 33 33 33 35 35 35 35 35 35 35 35 40 40 42 42 43 43 43 43 43 43 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 24 25 27 43 24 25 27 43 39 39 39 26 26 26 30 30 30 40 42 44 40 42 44 40 42 44 40 41 42 40 41 42 40 42 44 28 29 30 30 31 32 31 32 33 34 33 34 35 36 35 36 35 37 35 37 33 38 33 38 31 38 31 38 43 43 43 44 23 24 44 23 24 23 1.8037 -178.9863 -178.6895 0.5206 179.3271 -0.4358 -0.1894 -179.9522 -0.437 178.7459 -179.6604 -0.4775 175.8716 -2.4253 -3.3458 178.3573 -178.2204 1.6294 0.9443 -179.206 3.5765 -174.477 -178.0443 3.9023 3.8405 -174.4791 -2.36 177.8593 1.2882 -179.9222 -178.5585 0.2312 -1.4001 -179.9502 176.5611 -1.9889 -179.6158 5.5886 2.3858 -172.4098 -1.0427 -179.8576 177.4143 -1.4006 179.9725 0.2848 1.4865 -178.2012 0.9276 -179.9621 -178.7554 0.3548 179.4419 -0.575 0.3169 -179.6999 -1.0731 173.1153 178.911 -6.9006 -139.6497 80.0453 76.5129 -71.5546 45.9582 -94.3467 -97.8791 114.0533 -162.7232 -44.3292 -10.2925 -1.027 -117.9825 141.7322 -165.8932 54.8052 -15.9429 -174.2427 166.3059 140.4737 45.9068 26.4554 0.6232 28.3206 8.8692 -16.963 -72.2367 -28.9419 -48.7131 5.2884 48.5832 28.812 -5.2966 -28.8997 -48.7474 81.0074 -95.5918 -137.0644 45.9517 -176.3999 2.6166 0.2097 179.2263 176.4697 -2.7594 -0.2074 -179.4365 0.0705 179.7392 -178.9308 0.7379 -0.0754 -179.5859 179.1409 -0.3695 -0.3549 179.7538 179.9779 0.0866 0.3572 -179.7516 179.8647 -0.2441 -8.0107 -109.7037 -35.499 19.0932 45.0431 7.9399 108.7886 71.1503 35.1178 17.2222 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 25 26 27 28 29 31 33 35 42 21 22 40 41 44 11 14 15 16 17 18 19 20 30 32 34 36 37 38 6-31G* 23 24 39 43 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 6 No pseudopotential on this center. 26 6 No pseudopotential on this center. 27 6 No pseudopotential on this center. 28 6 No pseudopotential on this center. 29 6 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 6 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. 39 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 40 8 No pseudopotential on this center. 41 8 No pseudopotential on this center. 42 6 No pseudopotential on this center. 43 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 44 8 No pseudopotential on this center. 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 44 44 44 1.00e+00 60 F Grimme-D3 -0.0820000237 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Toluene 2.374100 2.238315 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 737.4972 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2.796394 1.393408 5.846017 2.419001 3.882361 0.000000 3.567239 3.665105 3.504681 3.226683 3.334922 4.332163 3.824459 4.589471 4.802722 5.565825 6.346119 5.832899 5.192238 4.944641 4.198859 4.356021 3.850320 5.678727 6.766199 5.752484 4.201733 3.202157 3.960072 6.455128 2.657858 2.156556 3.451397 3.409115 1.085452 4.212203 3.880737 4.300690 2.159687 0.000000 6.521477 6.085689 5.238572 4.898914 6.234809 5.194714 4.411291 4.381206 4.811728 4.547743 4.966546 4.725655 4.719430 5.833619 7.342588 6.636583 6.874040 5.208280 5.262585 5.254920 4.574953 5.491505 5.423941 7.453068 4.239715 2.808480 5.466935 2.421632 2.420899 6.511888 1.398607 3.409353 1.397796 3.408455 0.000000 8.007878 7.709423 6.707653 6.004745 7.406009 6.702381 5.136944 5.163054 6.021542 4.794724 5.215685 4.402056 4.385429 7.497951 8.896030 8.410378 7.893923 6.369502 4.550366 4.533163 4.760575 6.443808 5.614015 7.063674 4.622505 3.411248 5.785540 2.148759 3.882263 6.846853 1.086894 2.483511 3.404971 4.967613 2.158677 0.000000 5.237671 4.684335 4.197029 4.383370 5.383986 4.197026 4.496903 4.500852 4.358315 5.222829 5.627738 5.809023 5.740739 4.554258 5.904103 4.998515 6.134937 4.823821 6.589086 6.476831 5.144971 5.025501 5.781932 8.148934 4.600443 3.412360 5.665019 3.883132 2.148556 6.561422 3.405612 4.969069 1.086749 2.483628 2.158857 4.305428 0.000000 7.292301 6.705546 5.828359 5.660537 7.134299 5.537764 5.107680 4.797431 5.054420 4.819314 5.005970 5.135311 5.391340 6.049555 8.103895 7.133166 7.838850 5.231388 5.550994 5.971508 5.382083 6.396727 6.432710 8.398982 5.326192 3.895163 6.552929 3.405323 3.405179 7.596443 2.158913 4.306941 2.158695 4.307047 1.086687 2.487678 2.489178 0.000000 7.914221 8.897596 8.716158 7.449493 6.547759 9.907630 7.567883 8.916241 9.994267 9.284897 10.356214 8.442524 7.042246 10.859624 8.292361 9.937907 5.779840 11.001735 8.950589 6.436004 6.553207 6.298712 4.613327 3.858324 5.049557 6.383624 4.023982 6.827736 7.494325 3.411634 8.211813 6.239385 8.772241 7.470959 9.092688 8.718836 9.639832 10.155052 0.000000 6.176544 7.344121 7.515152 6.500456 4.971616 8.859481 7.096428 8.498117 9.274894 9.234407 10.307858 8.749890 7.401806 9.663098 6.327875 8.285746 4.015766 10.343386 9.505603 7.168721 6.502089 5.185038 4.526917 4.312605 5.439238 6.828274 4.263053 7.726743 7.502610 3.389978 9.050341 7.510799 8.861243 7.096471 9.560473 9.801416 9.486717 10.627824 3.013079 0.000000 5.658427 6.844615 7.055727 6.081378 4.484139 8.412085 6.719057 8.123034 8.864226 8.896313 9.967818 8.454221 7.109723 9.199039 5.791884 7.775705 3.518411 9.937467 9.240146 6.924230 6.158762 4.773623 4.055125 4.790786 3.978752 5.386780 2.761999 6.372646 6.048417 1.680370 7.703115 6.243742 7.438954 5.642259 8.172402 8.508522 8.077670 9.254098 2.945124 2.253562 0.000000 5.206419 6.421698 6.674765 5.729414 4.022658 8.058145 6.453271 7.864790 8.558015 8.700863 9.770920 8.323656 6.997299 8.828234 5.331098 7.351616 3.002664 9.641320 9.151121 6.881914 5.978129 4.377521 3.945886 4.460809 4.489686 5.868176 3.309681 6.897419 6.430403 2.377634 8.195118 6.813191 7.808498 5.948799 8.598953 9.022124 8.387610 9.667292 3.333112 1.296410 1.310084 0.000000 5.099489 5.947340 5.967291 5.086457 4.073653 7.151447 5.676764 6.901223 7.539048 7.697684 8.679848 7.443339 6.323699 7.912538 5.467136 6.843199 3.619946 8.536955 8.261616 6.372675 5.383762 4.070057 4.162626 3.906327 5.930311 6.997866 5.141896 7.875233 7.417026 4.783525 8.979739 7.839118 8.583059 7.004177 9.301390 9.735803 9.073926 10.259102 5.262316 3.019098 4.543321 3.333757 0.000000 4.019541 5.276602 5.671409 4.895378 2.945131 7.086058 5.831367 7.199963 7.723077 8.187066 9.222555 8.006757 6.778659 7.779167 4.097378 6.162269 1.887535 8.807611 8.926081 6.864387 5.616184 3.554423 3.803830 4.775530 4.441982 5.677106 3.440599 6.842947 5.982118 2.742905 8.033954 6.945904 7.318517 5.356593 8.245544 8.940316 7.768251 9.276439 4.521228 2.251401 2.259320 1.299214 2.938276 0.000000 0.1187518 0.0632621 0.0536736 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= 493 494 494 494 494 MxSgAt= 44 MxSgA2= 44. 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= 493 494 494 494 494 MxSgAt= 44 MxSgA2= 44. 1 3.75775759e+00 -6.86388633e-01 -9.44213258e-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 39 40 41 42 43 44 6 6 6 6 6 6 6 6 6 6 1 6 6 1 1 1 1 1 1 1 7 7 29 35 6 6 6 6 6 1 6 1 6 1 6 1 1 1 55 8 8 6 55 8 0.000330358 -0.000285974 0.000089343 -0.000274915 0.000000843 -0.000007827 0.000166565 0.000155322 -0.000106997 0.000142817 -0.000062232 -0.000052701 -0.000200273 -0.000050897 -0.000147771 -0.000046801 0.000031707 0.000013097 -0.000122368 -0.000167610 0.000011263 -0.000026826 -0.000064422 -0.000056785 0.000070840 0.000016173 0.000034452 -0.000040819 0.000093188 -0.000010803 -0.000010083 0.000010338 -0.000023066 0.000060205 -0.000037163 -0.000021989 -0.000058236 0.000156221 -0.000071861 -0.000004185 0.000017269 -0.000018026 0.000012217 0.000078882 0.000008844 0.000010748 0.000000004 -0.000004221 -0.000947062 0.000899617 -0.000462451 -0.000013332 0.000014544 -0.000031387 -0.000032786 -0.000007362 -0.000035606 0.000031052 -0.000008812 -0.000022644 0.000013571 0.000113502 0.000383507 -0.000059221 0.000181757 0.000678931 0.001895854 -0.000142505 -0.001138847 -0.000069479 -0.000605370 0.001092353 -0.005842140 0.002508557 -0.005248664 0.000866405 0.000374376 0.000590106 0.048246566 -0.011519584 0.027901396 -0.000215681 0.000447629 -0.000328187 -0.000685305 -0.000046276 -0.000656456 -0.035850604 0.007106142 -0.017841629 0.000003046 0.000047182 0.000025616 0.000094024 0.000001630 0.000053605 0.000024099 0.000070239 -0.000019537 0.000028489 -0.000055197 0.000042084 -0.000184513 0.000124150 -0.000178792 -0.000107432 -0.000009525 -0.000076901 -0.000072868 0.000124969 -0.000064246 -0.000039719 0.000035701 -0.000059358 -0.001118342 -0.001228549 -0.000358534 0.001373288 0.001290172 -0.009061676 -0.005012917 -0.004632958 -0.013816532 -0.004750074 0.013212459 0.021664476 -0.000809523 0.000256442 0.000402167 0.003225359 -0.008444581 -0.003067746 0.048246566 0.006774378 (Enter /aplic/Gaussian/g09d01_prebuilt/g09/l716.exe) Closed 1 1 1 -1395.19133600214 -1395.19133650425 -0.000000502110 -1395.19133650674 -0.000000002497 -1395.19133651052 -0.000000003779 -1395.19133651098 -0.000000000456 -1395.19133651119 -0.000000000207 -1395.19133651113 0.000000000056 -1395.19133651 7 1.282331682022e+03 -9.543382601470e+03 3.725405211862e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 785694 IEndB= 785694 NGot= 805306368 MDV= 804789821 LenX= 804789821 LenY= 804537315 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) PT27216.200S 2026-06-30T11:30:34.000 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 39 40 41 42 43 44 C C C C C C C C C C H C C H H H H H H H N N Cu Br C C C C C H C H C H C H H H Cs O O C Cs O -0.164827 -0.177635 0.153223 0.190898 -0.027187 -0.196692 0.216270 0.158028 -0.199182 -0.170843 0.165276 -0.156197 0.040937 0.154455 0.169165 0.161864 0.262146 0.154277 0.165881 0.199530 -0.425743 -0.427222 0.030987 -0.699502 0.145542 0.018570 -0.353670 -0.153426 -0.158541 0.300409 -0.144954 0.162754 -0.145155 0.166215 -0.138555 0.143141 0.143335 0.140168 0.839357 -0.682988 -0.691961 0.630770 0.846968 -0.645883 0.00000 -10.23366 -10.23009 -10.22759 -10.21143 -10.21000 -10.20831 -10.20521 -10.20503 -10.20460 -10.20243 -10.20039 -10.20003 -10.19959 -10.19170 -10.18308 -10.18252 -10.18226 -10.18208 -10.18162 -10.17739 -10.15604 -4.46173 -2.75995 -2.75912 -2.75135 -1.00871 -1.00760 -0.96854 -0.94249 -0.94024 -0.85539 -0.85437 -0.82457 -0.82166 -0.81392 -0.80576 -0.77533 -0.75295 -0.75002 -0.74208 -0.71799 -0.69466 -0.66107 -0.65047 -0.63871 -0.61460 -0.60739 -0.60113 -0.56064 -0.53996 -0.53502 -0.51749 -0.49181 -0.49036 -0.48734 -0.48542 -0.48428 -0.48382 -0.48338 -0.47797 -0.47644 -0.46951 -0.46176 -0.44785 -0.44258 -0.43838 -0.42749 -0.42593 -0.42244 -0.41712 -0.41322 -0.40820 -0.39379 -0.38520 -0.37579 -0.37504 -0.35840 -0.35234 -0.34621 -0.34317 -0.32861 -0.32110 -0.31926 -0.31178 -0.30829 -0.30569 -0.30307 -0.29122 -0.27428 -0.26445 -0.25064 -0.25025 -0.24714 -0.23896 -0.23749 -0.23183 -0.21774 -0.20984 -0.20183 -0.19328 -0.17905 -0.17304 -0.17169 -0.16098 -0.15655 -0.11488 -0.06112 -0.05783 -0.02619 -0.01695 -0.01208 -0.00897 0.00211 0.00425 0.01381 0.01612 0.02061 0.02225 0.02591 0.04330 0.04667 0.05022 0.05716 0.06205 0.06634 0.07047 0.07928 0.08103 0.08827 0.09920 0.10492 0.10607 0.11187 0.12238 0.12828 0.12937 0.13478 0.14366 0.15731 0.16515 0.17083 0.17461 0.17792 0.18806 0.19157 0.19404 0.20006 0.20348 0.21201 0.22167 0.23165 0.24146 0.24403 0.24828 0.25495 0.25941 0.27075 0.28629 0.28719 0.29753 0.30007 0.30852 0.31006 0.31192 0.31865 0.32408 0.32880 0.33059 0.33461 0.34428 0.35694 0.36061 0.36913 0.37014 0.37534 0.38751 0.39098 0.41089 0.41936 0.42745 0.44427 0.45216 0.46351 0.47103 0.47389 0.48563 0.49232 0.49844 0.50840 0.51236 0.53099 0.53445 0.53728 0.53948 0.54949 0.55597 0.55734 0.55900 0.56413 0.56913 0.57118 0.57300 0.58061 0.58592 0.58929 0.59317 0.60199 0.60708 0.60926 0.61316 0.61733 0.62067 0.62568 0.62796 0.62945 0.63538 0.63985 0.64396 0.65502 0.66143 0.66522 0.67327 0.67529 0.68593 0.69384 0.70334 0.70778 0.70938 0.72318 0.73448 0.73666 0.74440 0.75759 0.76618 0.78272 0.79324 0.80065 0.80887 0.82048 0.82592 0.82814 0.83315 0.84230 0.84722 0.84835 0.85127 0.85396 0.86001 0.86729 0.88792 0.89544 0.90006 0.90555 0.91305 0.91938 0.92514 0.94116 0.95651 0.95841 0.96191 0.96438 0.97362 0.98248 0.99172 1.00088 1.01589 1.02314 1.03266 1.03584 1.04512 1.05276 1.06770 1.07960 1.08503 1.09402 1.10182 1.11393 1.12391 1.13389 1.14308 1.14839 1.15380 1.16202 1.17187 1.17705 1.18549 1.19632 1.20319 1.21346 1.21648 1.22933 1.23039 1.23557 1.24146 1.25368 1.25481 1.26080 1.26815 1.29978 1.30448 1.31271 1.33318 1.35025 1.36486 1.36693 1.38290 1.39658 1.40613 1.42557 1.42862 1.43621 1.44365 1.44955 1.45809 1.46555 1.47144 1.47449 1.48258 1.48776 1.48823 1.49648 1.49940 1.50573 1.51657 1.52897 1.53227 1.54271 1.55747 1.60129 1.62572 1.63655 1.65309 1.67238 1.67349 1.71178 1.72516 1.74216 1.76023 1.77504 1.79188 1.79548 1.81100 1.81520 1.83452 1.84123 1.84632 1.85044 1.86072 1.87277 1.87966 1.88148 1.90314 1.91547 1.92329 1.92922 1.93697 1.94351 1.94654 1.95122 1.95745 1.96749 1.96834 1.97754 1.97996 1.98679 1.99211 2.00064 2.00758 2.04007 2.04708 2.06041 2.06219 2.06557 2.07120 2.07913 2.10475 2.10588 2.11947 2.13618 2.15003 2.15126 2.15768 2.17591 2.17947 2.18491 2.19680 2.20663 2.21686 2.22082 2.23528 2.25113 2.27453 2.28287 2.29094 2.29578 2.29934 2.30515 2.30943 2.31456 2.32130 2.33350 2.34816 2.36718 2.37251 2.39728 2.42078 2.49131 2.50180 2.52747 2.57777 2.60356 2.60984 2.61347 2.63347 2.63748 2.63973 2.65226 2.65875 2.67350 2.70288 2.71848 2.72559 2.72992 2.73911 2.74717 2.75056 2.75166 2.75635 2.79558 2.81659 2.82402 2.85258 2.87333 2.88402 2.88674 2.88944 2.90776 2.92023 2.93077 2.93179 2.95484 3.01183 3.05783 3.07662 3.10781 3.14919 3.15307 3.18528 3.19712 3.33555 3.34842 3.42932 3.50928 3.52727 3.63641 8.24194 19.69928 19.71972 20.37272 20.41985 20.47115 20.47937 20.86814 20.95166 57.61422 57.67819 57.74191 78.50446 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 C C C C C C C C C C H C C H H H H H H H N N Cu Br C C C C C H C H C H C H H H Cs O O C Cs O -0.166950 -0.176884 0.151372 0.195907 -0.026936 -0.197481 0.215106 0.157787 -0.199696 -0.171357 0.165342 -0.155992 0.039620 0.154755 0.169793 0.161996 0.268266 0.154467 0.165882 0.199653 -0.425466 -0.434651 0.036470 -0.687531 0.157603 0.012680 -0.341591 -0.153057 -0.155016 0.271168 -0.144001 0.164558 -0.145891 0.167593 -0.138047 0.144165 0.144688 0.141048 0.841169 -0.705679 -0.672138 0.631429 0.844234 -0.658387 0.00000 3.80862558e+00 -6.60750537e-01 -7.84875147e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 9.6806 -1.6795 -1.9950 10.0257 -317.1700 -150.5253 -183.0974 -25.3699 19.8521 7.0896 -100.2391 66.4056 33.8335 -25.3699 19.8521 7.0896 3988.2183 343.6940 -52.4337 550.0461 404.1023 6.7079 798.4141 45.9413 45.4228 -21.8434 -44382.3592 -5313.9775 -5053.6836 -2658.8984 -2815.1456 -833.9224 406.9135 -947.6249 856.4106 -3686.9287 -5811.8533 -2111.7214 191.9466 -485.1587 312.3704 0 -1395.1913365 4.328E-9 0.003393 -74.5253469,49.3709424,25.1544045,-18.8618685,14.7595666,5.2709476 C01 [X(C21H14Br1Cs2Cu1N2O3)] 3.8086256 -0.6607505 -0.7848751 -0.000007203 0.000005181 0.000003723 -0.000005547 0.000000370 0.000004060 -0.000008079 -0.000000948 0.000000199 -0.000006749 -0.000001118 0.000003044 -0.000009828 -0.000000590 0.000005375 -0.000004956 -0.000003068 0.000000271 0.000000702 0.000002062 -0.000005309 -0.000000232 -0.000005194 -0.000003631 -0.000005814 -0.000006355 -0.000001078 -0.000002354 -0.000008822 -0.000004873 -0.000000926 -0.000008907 -0.000006541 0.000000760 -0.000005684 -0.000007169 0.000001944 -0.000001295 -0.000003232 -0.000008876 -0.000003529 0.000000260 -0.000007990 0.000005175 0.000006976 -0.000009931 0.000001107 0.000003983 -0.000005587 0.000005990 0.000001963 -0.000005775 -0.000007654 -0.000003697 0.000003686 -0.000009459 -0.000006764 0.000004337 -0.000005199 -0.000004198 0.000004046 -0.000014588 0.000000336 0.000000355 0.000002597 0.000001613 -0.000017758 0.000010088 -0.000003594 0.000010174 0.000001666 -0.000006773 -0.000002706 0.000004926 -0.000003612 0.000006185 -0.000002285 -0.000000284 0.024117472 -0.003817921 0.012814100 0.000006404 0.000003166 -0.000001847 0.000000468 0.000004218 -0.000000514 -0.024098585 0.003827075 -0.012801641 0.000007197 -0.000000416 -0.000002423 0.000008812 0.000000393 -0.000002474 0.000003720 0.000001752 0.000000019 0.000001111 0.000003296 0.000002143 0.000004755 -0.000000694 -0.000002480 0.000008840 -0.000001962 -0.000004708 0.000000710 0.000001414 0.000000573 0.000004810 -0.000001705 -0.000002814 0.000010595 -0.000004958 0.000004349 0.000003078 0.000010711 -0.000004066 -0.000002687 0.000010581 0.000011219 0.000002995 -0.000001876 0.000013225 -0.000004068 -0.000000758 0.000002656 0.000002492 0.000013219 0.000003635 737.4972 AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;12;13;25;26;27;28;29;31;33;35;42;24;39;43;23;21;22;40;41;44;11;14;15;16;17;18;19;20;30;32;34;36;37;38/rA:44nC0C0C0C0C0C0C0C0C0C0H0C0C0H0H0H0H0H0H0H0N0N0CuBr0C0C0C0C0C0H0C0H0C0H0C0H0H0H0Cs0O0O0C0Cs0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-5.7063,-4.0726,-.4469;-4.5189,-4.7243,-.1726;-3.3247,-3.9748,-.0651;-3.4222,-2.5734,-.2591;-5.7066,-2.6755,-.6538;-2.0488,-4.5577,.2424;-2.2488,-1.7495,-.0718;-1.0024,-2.3573,.2275;-.9325,-3.7844,.3698;.1096,-1.5036,.4011;1.0818,-1.9314,.6319;-.055,-.1366,.2817;-1.3374,.3736,.008;-1.9914,-5.6351,.3747;-6.6429,-4.6178,-.5145;-4.4897,-5.8014,-.0255;-6.6156,-2.1018,-.8859;.029,-4.2351,.6015;.7795,.5456,.4088;-1.5192,1.4401,-.086;-2.4003,-.4047,-.1525;-4.5857,-1.9568,-.5836;-4.4073,.2629,-.3627;-4.0364,2.0925,-2.0312;-5.1819,.1694,1.723;-4.1956,-.3162,2.6417;-6.0819,.4824,.9407;-3.1957,.5298,3.159;-4.18,-1.6839,2.982;-7.0307,.633,.4365;-2.2042,.0164,3.9917;-3.2002,1.5812,2.8866;-3.1841,-2.1883,3.8159;-4.9458,-2.337,2.5755;-2.1917,-1.343,4.3204;-1.435,.6778,4.3818;-3.1789,-3.2459,4.0656;-1.4139,-1.74,4.9672;-7.4812,3.6055,-1.1761;-8.1798,1.112,-2.7166;-8.4106,.8976,-.4851;-8.1347,.372,-1.653;-6.0589,-.5321,-4.1;-7.7687,-.8719,-1.7347; Gaussian 09 GINC-G16NODEAG2 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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 737.4972 AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;12;13;25;26;27;28;29;31;33;35;42;24;39;43;23;21;22;40;41;44;11;14;15;16;17;18;19;20;30;32;34;36;37;38/rA:44nC0C0C0C0C0C0C0C0C0C0H0C0C0H0H0H0H0H0H0H0N0N0CuBr0C0C0C0C0C0H0C0H0C0H0C0H0H0H0Cs0O0O0C0Cs0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-5.7063,-4.0726,-.4469;-4.5189,-4.7243,-.1726;-3.3247,-3.9748,-.0651;-3.4222,-2.5734,-.2591;-5.7066,-2.6755,-.6538;-2.0488,-4.5577,.2424;-2.2488,-1.7495,-.0718;-1.0024,-2.3573,.2275;-.9325,-3.7844,.3698;.1096,-1.5036,.4011;1.0818,-1.9314,.6319;-.055,-.1366,.2817;-1.3374,.3736,.008;-1.9914,-5.6351,.3747;-6.6429,-4.6178,-.5145;-4.4897,-5.8014,-.0255;-6.6156,-2.1018,-.8859;.029,-4.2351,.6015;.7795,.5456,.4088;-1.5192,1.4401,-.086;-2.4003,-.4047,-.1525;-4.5857,-1.9568,-.5836;-4.4073,.2629,-.3627;-4.0364,2.0925,-2.0312;-5.1819,.1694,1.723;-4.1956,-.3162,2.6417;-6.0819,.4824,.9407;-3.1957,.5298,3.159;-4.18,-1.6839,2.982;-7.0307,.633,.4365;-2.2042,.0164,3.9917;-3.2002,1.5812,2.8866;-3.1841,-2.1883,3.8159;-4.9458,-2.337,2.5755;-2.1917,-1.343,4.3204;-1.435,.6778,4.3818;-3.1789,-3.2459,4.0656;-1.4139,-1.74,4.9672;-7.4812,3.6055,-1.1761;-8.1798,1.112,-2.7166;-8.4106,.8976,-.4851;-8.1347,.372,-1.653;-6.0589,-.5321,-4.1;-7.7687,-.8719,-1.7347; 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 31 32 33 34 35 36 37 38 39 40 41 42 43 44 12 12 12 12 12 12 12 12 12 12 1 12 12 1 1 1 1 1 1 1 14 14 63 79 12 12 12 12 12 1 12 1 12 1 12 1 1 1 133 16 16 12 133 16 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 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 132.9054290 15.9949146 15.9949146 12.0000000 132.9054290 15.9949146 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 1 0 1 0 1 0 1 1 1 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 -3.6000000 -1.0000000 -3.6000000 -1.0000000 -3.6000000 -1.0000000 -1.0000000 -1.0000000 0.0000000 -5.6000000 -5.6000000 -3.6000000 0.0000000 -5.6000000 (Enter /aplic/Gaussian/g09d01_prebuilt/g09/l101.exe) Structure from the checkpoint file: "/scratch/3580114.1.iqtc12.q/Gau-1011877.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 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 23 23 24 24 25 25 26 26 27 28 28 29 29 31 31 33 33 35 39 39 39 40 40 41 42 42 43 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 24 25 27 43 39 43 26 27 28 29 30 31 32 33 34 35 36 35 37 38 40 41 42 42 43 42 43 44 44 1.382 1.4123 1.0858 1.414 1.0875 1.4181 1.4361 1.446 1.3562 1.0997 1.3335 1.364 1.087 1.4186 1.3557 1.4358 1.4126 1.0869 1.087 1.3821 1.407 1.0852 1.086 1.3271 2.1256 2.5038 2.2269 2.1333 4.1626 3.8583 3.9063 1.4328 1.2328 1.4082 1.4095 1.085 1.3928 1.0861 1.3934 1.0855 1.3986 1.0869 1.3978 1.0867 1.0867 3.0131 2.9451 3.3331 1.2964 3.0191 1.3101 3.3338 1.2992 2.9383 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|frozen, calculate D2E/DX2 analyt|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 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 21 21 24 24 25 27 23 39 23 25 25 28 23 25 26 26 31 26 26 33 28 28 35 29 29 35 31 31 33 24 24 24 40 39 39 39 40 40 41 41 23 23 23 24 24 24 40 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 23 23 23 23 23 24 24 25 26 26 26 27 27 28 28 28 29 29 29 31 31 31 33 33 33 35 35 35 39 39 39 39 40 42 42 42 42 42 42 43 43 43 43 43 43 43 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 24 25 27 43 25 27 43 43 39 43 26 28 29 29 30 30 31 32 32 33 34 34 35 36 36 35 37 37 33 38 38 40 41 42 41 43 43 44 41 44 43 44 40 42 44 40 42 44 44 119.7205 121.1084 119.1692 119.3911 121.1346 119.4697 117.0861 123.4714 119.4376 119.3134 122.7565 117.9091 123.176 121.6887 115.1349 121.133 118.3749 120.4919 119.7457 117.8292 122.395 119.3117 117.2951 123.3762 120.9561 120.5814 118.4517 119.4902 119.5675 120.9416 118.9442 121.3343 119.7156 121.703 122.7421 115.5549 119.0147 115.022 125.7324 119.2534 98.9486 102.8629 135.4827 113.794 134.9417 116.6313 134.0166 104.8788 90.3773 85.3302 112.0463 121.3822 119.4233 119.1086 114.6321 165.5789 120.2334 119.1105 120.6487 120.2394 119.0541 120.7019 120.3427 119.6062 120.0503 120.3 119.551 120.1472 119.7746 120.0886 120.1368 76.6547 88.465 76.2865 44.4297 121.4714 104.2447 151.9554 119.672 120.3119 153.4157 119.9644 76.3081 62.37 61.9797 75.8259 75.6062 87.2855 44.3838 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A90 A91 26 26 25 25 27 27 1 1 -1 -2 175.5823 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 176.8206 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 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 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 7 7 13 13 13 13 21 25 27 21 24 43 21 24 43 21 21 21 25 25 25 27 27 27 23 23 23 43 43 43 39 39 39 23 23 28 29 25 25 29 29 25 25 28 28 26 26 32 32 26 26 34 34 28 28 36 36 29 29 37 37 24 41 24 24 39 39 39 39 39 41 41 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 21 21 21 21 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 24 24 24 24 24 24 24 24 24 25 25 26 26 26 26 26 26 26 26 26 26 28 28 28 28 29 29 29 29 31 31 31 31 33 33 33 33 39 39 39 39 40 40 40 42 42 42 42 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 23 23 23 23 24 24 24 25 25 25 27 27 27 43 43 43 43 43 43 43 43 43 39 39 39 39 39 39 43 43 43 26 26 27 27 28 28 28 28 29 29 29 29 31 31 31 31 33 33 33 33 35 35 35 35 35 35 35 35 40 40 42 42 43 43 43 43 43 43 43 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 24 25 27 43 24 25 27 43 39 39 39 26 26 26 30 30 30 40 42 44 40 42 44 40 42 44 40 41 42 40 41 42 40 42 44 28 29 30 30 31 32 31 32 33 34 33 34 35 36 35 36 35 37 35 37 33 38 33 38 31 38 31 38 43 43 43 44 23 24 44 23 24 23 24 1.8037 -178.9863 -178.6895 0.5206 179.3271 -0.4358 -0.1894 -179.9522 -0.437 178.7459 -179.6604 -0.4775 175.8716 -2.4253 -3.3458 178.3573 -178.2204 1.6294 0.9443 -179.206 3.5765 -174.477 -178.0443 3.9023 3.8405 -174.4791 -2.36 177.8593 1.2882 -179.9222 -178.5585 0.2312 -1.4001 -179.9502 176.5611 -1.9889 -179.6158 5.5886 2.3858 -172.4098 -1.0427 -179.8576 177.4143 -1.4006 179.9725 0.2848 1.4865 -178.2012 0.9276 -179.9621 -178.7554 0.3548 179.4419 -0.575 0.3169 -179.6999 -1.0731 173.1153 178.911 -6.9006 -139.6497 80.0453 76.5129 -71.5546 45.9582 -94.3467 -97.8791 114.0533 -162.7232 -44.3292 -10.2925 -1.027 -117.9825 141.7322 -165.8932 54.8052 -15.9429 -174.2427 166.3059 140.4737 45.9068 26.4554 0.6232 28.3206 8.8692 -16.963 -72.2367 -28.9419 -48.7131 5.2884 48.5832 28.812 -5.2966 -28.8997 -48.7474 81.0074 -95.5918 -137.0644 45.9517 -176.3999 2.6166 0.2097 179.2263 176.4697 -2.7594 -0.2074 -179.4365 0.0705 179.7392 -178.9308 0.7379 -0.0754 -179.5859 179.1409 -0.3695 -0.3549 179.7538 179.9779 0.0866 0.3572 -179.7516 179.8647 -0.2441 -8.0107 -109.7037 -35.499 19.0932 45.0431 7.9399 108.7886 71.1503 35.1178 17.2222 -18.8103 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00109 0.00136 0.00256 0.00364 0.00432 0.00457 0.00565 0.00638 0.00653 0.00724 0.00935 0.00952 0.01002 0.01100 0.01222 0.01324 0.01463 0.01490 0.01549 0.01693 0.01708 0.01713 0.01766 0.01815 0.01882 0.02064 0.02112 0.02177 0.02236 0.02276 0.02327 0.02355 0.02429 0.02453 0.02474 0.02523 0.02535 0.02598 0.02656 0.02709 0.02771 0.02800 0.02817 0.02873 0.02952 0.03110 0.03589 0.03598 0.04445 0.04948 0.06808 0.08364 0.10511 0.10967 0.11094 0.11259 0.11616 0.11640 0.11780 0.12031 0.12196 0.12426 0.12485 0.12610 0.12948 0.13115 0.14631 0.15241 0.16563 0.16739 0.18127 0.18695 0.19207 0.19355 0.19385 0.19521 0.20043 0.20341 0.20438 0.20805 0.21804 0.23782 0.26518 0.27295 0.27732 0.29082 0.29260 0.31274 0.33180 0.34921 0.35327 0.35570 0.35932 0.35950 0.36083 0.36130 0.36216 0.36242 0.36280 0.36311 0.36406 0.36572 0.36800 0.37072 0.37777 0.37958 0.39117 0.41977 0.42039 0.42864 0.43327 0.43752 0.44688 0.46322 0.47132 0.48379 0.50712 0.50992 0.51331 0.52612 0.55331 0.55567 0.58334 0.81804 1.45923 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 Angle between quadratic step and forces= 61.92 degrees. 1 2 1 0.00062512 0.00000020 0.00000000 0.00000018 0.00000004 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 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 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 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 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 2.61151 2.66886 2.05189 2.67207 2.05501 2.67983 2.71386 2.73251 2.56275 2.07811 2.51987 2.57751 2.05416 2.68082 2.56191 2.71334 2.66950 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Total charges None Matrix inversion Toluene 2.374100 2.238315 0.000000 1.381950 0.000000 2.413956 1.414001 0.000000 2.738563 2.415881 1.418107 0.000000 1.412298 2.416524 2.776346 2.320487 0.000000 3.753401 2.510322 1.436111 2.464809 4.210188 0.000000 4.182310 3.743409 2.471790 1.445982 3.626670 2.832821 0.000000 5.052064 4.257754 2.845172 2.477682 4.796601 2.436549 1.418631 0.000000 4.851749 3.747047 2.438917 2.839153 5.006974 1.363962 2.463438 1.435836 0.000000 6.414295 5.667907 4.256615 3.748866 6.026135 3.743173 2.417859 1.412639 2.507762 0.000000 7.199087 6.309970 4.907027 4.635997 6.949074 4.104827 3.409017 2.165412 2.749445 1.087021 0.000000 6.925355 6.417211 5.054085 4.191554 6.265983 4.850090 2.745793 2.415037 3.752913 1.382058 2.153273 0.000000 6.250039 6.011944 4.781598 3.619795 5.368934 4.987879 2.311837 2.760137 4.193288 2.402499 3.399269 1.407024 0.000000 4.113017 2.741811 2.174346 3.438444 4.860017 1.087015 3.919665 3.426912 2.132284 4.635134 4.819562 5.830322 6.055332 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4.186540 1.355705 2.431300 3.721502 2.795254 3.882190 2.400193 1.327139 5.272810 5.990056 5.788409 4.602921 4.598086 3.365841 2.045498 0.000000 2.398177 2.798680 2.435427 1.356151 1.333460 3.725993 2.401198 3.695653 4.194627 4.818725 5.796410 4.958717 4.041272 4.602038 3.364231 3.886086 2.057459 5.281156 6.002573 4.603206 2.714877 0.000000 4.526724 4.992103 4.383967 3.004349 3.226073 5.400712 2.965412 4.336756 5.384414 4.909811 5.994599 4.417882 3.094219 6.416196 5.370516 6.074234 3.277538 6.390892 5.251457 3.131061 2.125570 2.237786 0.000000 6.580837 7.082127 6.417537 5.028804 5.236533 7.303814 4.668611 5.840200 7.066638 6.003104 7.034261 5.115667 3.794442 8.347872 7.356811 8.157329 5.055321 7.968573 5.615985 3.247414 3.527405 4.335211 2.503777 0.000000 4.793477 5.289667 4.880657 3.814189 3.744058 5.861271 3.937829 5.107753 5.959959 5.704916 6.696149 5.334472 4.214681 6.759416 5.482509 6.259880 3.744344 6.914593 6.116127 4.278203 3.403589 3.193173 2.226859 4.370904 0.000000 5.092385 5.239868 4.633675 3.756040 4.325567 5.325072 3.634202 4.493446 5.276137 4.996429 5.873584 4.769322 3.947354 6.187815 5.869867 6.106372 4.635688 6.112929 5.520830 4.205740 3.322413 3.639574 3.067073 5.259634 1.432771 0.000000 4.776495 5.549081 5.336730 4.225099 3.557571 6.492834 4.549605 5.862902 6.711762 6.524489 7.565724 6.094300 4.836500 7.380851 5.333415 6.554009 3.209366 7.727446 6.882184 4.773789 3.941555 3.242218 2.133345 3.950774 1.232785 2.662578 0.000000 6.363022 6.360532 5.541080 4.622207 5.578258 5.975415 4.065692 4.662605 5.613735 4.760789 5.544429 4.311231 3.661464 6.870935 7.202535 7.204150 5.914654 6.296396 4.833782 3.764199 3.531536 4.703441 3.733856 5.485155 2.477373 1.408242 3.640459 0.000000 4.448919 4.394368 3.907047 3.445323 4.066119 4.506341 3.613816 4.258899 4.667146 5.009394 5.768107 5.167382 4.599850 5.215443 5.186484 5.108312 4.589991 5.467355 6.015673 5.123688 3.824760 3.598992 3.876723 6.278088 2.454290 1.409460 3.532250 2.429169 0.000000 4.967586 5.948144 5.934459 4.877093 3.726718 7.197291 5.366666 6.732452 7.530337 7.453158 8.510430 7.019746 5.715316 8.042867 5.350318 6.933346 3.065994 8.577039 7.810707 5.594749 4.781665 3.704832 2.767282 4.145581 2.299529 3.715098 1.085000 4.704252 4.469210 0.000000 6.977487 6.721099 5.800267 5.124433 6.410475 5.916449 4.430841 4.609593 5.401967 4.533894 5.087253 4.290314 4.092550 6.713274 7.841151 7.430176 6.909309 5.878485 4.692521 4.373119 4.170135 5.522504 4.886241 6.628934 3.746641 2.428672 4.955964 1.392844 2.795372 6.026144 0.000000 7.025541 7.131420 6.292681 5.215917 6.077566 6.782672 4.555332 5.235797 6.345594 5.162202 5.979814 4.430453 3.635248 7.736077 7.864334 8.040256 6.281865 7.034197 4.801064 3.417962 3.717511 5.145804 3.708526 5.014562 2.697152 2.156581 3.646582 1.086072 3.410263 4.644866 2.159135 0.000000 5.299361 4.911300 4.274761 4.100023 5.155459 4.435463 4.022583 4.202956 4.415038 4.793474 5.329285 5.146956 4.947058 5.014510 6.051305 5.432783 5.821505 4.984583 5.898449 5.582274 4.420772 4.623133 4.996520 7.296575 3.732296 2.430291 4.878129 2.796394 1.393408 5.846017 2.419001 3.882361 0.000000 3.567239 3.665105 3.504681 3.226683 3.334922 4.332163 3.824459 4.589471 4.802722 5.565825 6.346119 5.832899 5.192238 4.944641 4.198859 4.356021 3.850320 5.678727 6.766199 5.752484 4.201733 3.202157 3.960072 6.455128 2.657858 2.156556 3.451397 3.409115 1.085452 4.212203 3.880737 4.300690 2.159687 0.000000 6.521477 6.085689 5.238572 4.898914 6.234809 5.194714 4.411291 4.381206 4.811728 4.547743 4.966546 4.725655 4.719430 5.833619 7.342588 6.636583 6.874040 5.208280 5.262585 5.254920 4.574953 5.491505 5.423941 7.453068 4.239715 2.808480 5.466935 2.421632 2.420899 6.511888 1.398607 3.409353 1.397796 3.408455 0.000000 8.007878 7.709423 6.707653 6.004745 7.406009 6.702381 5.136944 5.163054 6.021542 4.794724 5.215685 4.402056 4.385429 7.497951 8.896030 8.410378 7.893923 6.369502 4.550366 4.533163 4.760575 6.443808 5.614015 7.063674 4.622505 3.411248 5.785540 2.148759 3.882263 6.846853 1.086894 2.483511 3.404971 4.967613 2.158677 0.000000 5.237671 4.684335 4.197029 4.383370 5.383986 4.197026 4.496903 4.500852 4.358315 5.222829 5.627738 5.809023 5.740739 4.554258 5.904103 4.998515 6.134937 4.823821 6.589086 6.476831 5.144971 5.025501 5.781932 8.148934 4.600443 3.412360 5.665019 3.883132 2.148556 6.561422 3.405612 4.969069 1.086749 2.483628 2.158857 4.305428 0.000000 7.292301 6.705546 5.828359 5.660537 7.134299 5.537764 5.107680 4.797431 5.054420 4.819314 5.005970 5.135311 5.391340 6.049555 8.103895 7.133166 7.838850 5.231388 5.550994 5.971508 5.382083 6.396727 6.432710 8.398982 5.326192 3.895163 6.552929 3.405323 3.405179 7.596443 2.158913 4.306941 2.158695 4.307047 1.086687 2.487678 2.489178 0.000000 7.914221 8.897596 8.716158 7.449493 6.547759 9.907630 7.567883 8.916241 9.994267 9.284897 10.356214 8.442524 7.042246 10.859624 8.292361 9.937907 5.779840 11.001735 8.950589 6.436004 6.553207 6.298712 4.613327 3.858324 5.049557 6.383624 4.023982 6.827736 7.494325 3.411634 8.211813 6.239385 8.772241 7.470959 9.092688 8.718836 9.639832 10.155052 0.000000 6.176544 7.344121 7.515152 6.500456 4.971616 8.859481 7.096428 8.498117 9.274894 9.234407 10.307858 8.749890 7.401806 9.663098 6.327875 8.285746 4.015766 10.343386 9.505603 7.168721 6.502089 5.185038 4.526917 4.312605 5.439238 6.828274 4.263053 7.726743 7.502610 3.389978 9.050341 7.510799 8.861243 7.096471 9.560473 9.801416 9.486717 10.627824 3.013079 0.000000 5.658427 6.844615 7.055727 6.081378 4.484139 8.412085 6.719057 8.123034 8.864226 8.896313 9.967818 8.454221 7.109723 9.199039 5.791884 7.775705 3.518411 9.937467 9.240146 6.924230 6.158762 4.773623 4.055125 4.790786 3.978752 5.386780 2.761999 6.372646 6.048417 1.680370 7.703115 6.243742 7.438954 5.642259 8.172402 8.508522 8.077670 9.254098 2.945124 2.253562 0.000000 5.206419 6.421698 6.674765 5.729414 4.022658 8.058145 6.453271 7.864790 8.558015 8.700863 9.770920 8.323656 6.997299 8.828234 5.331098 7.351616 3.002664 9.641320 9.151121 6.881914 5.978129 4.377521 3.945886 4.460809 4.489686 5.868176 3.309681 6.897419 6.430403 2.377634 8.195118 6.813191 7.808498 5.948799 8.598953 9.022124 8.387610 9.667292 3.333112 1.296410 1.310084 0.000000 5.099489 5.947340 5.967291 5.086457 4.073653 7.151447 5.676764 6.901223 7.539048 7.697684 8.679848 7.443339 6.323699 7.912538 5.467136 6.843199 3.619946 8.536955 8.261616 6.372675 5.383762 4.070057 4.162626 3.906327 5.930311 6.997866 5.141896 7.875233 7.417026 4.783525 8.979739 7.839118 8.583059 7.004177 9.301390 9.735803 9.073926 10.259102 5.262316 3.019098 4.543321 3.333757 0.000000 4.019541 5.276602 5.671409 4.895378 2.945131 7.086058 5.831367 7.199963 7.723077 8.187066 9.222555 8.006757 6.778659 7.779167 4.097378 6.162269 1.887535 8.807611 8.926081 6.864387 5.616184 3.554423 3.803830 4.775530 4.441982 5.677106 3.440599 6.842947 5.982118 2.742905 8.033954 6.945904 7.318517 5.356593 8.245544 8.940316 7.768251 9.276439 4.521228 2.251401 2.259320 1.299214 2.938276 0.000000 0.1187518 0.0632621 0.0536736 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= 493 494 494 494 494 MxSgAt= 44 MxSgA2= 44. 1 Closed 1 1 1 -1395.19133651120 -1395.19133651 1 1.282331686394e+03 -9.543382590163e+03 3.725405196183e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 785694 IEndB= 785694 NGot= 805306368 MDV= 804789821 LenX= 804789821 LenY= 804537315 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= 44. Will process 45 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111 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= 805305451 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= 800000000 NMat= 135 IRICut= 337 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= 135 NMatS0= 135 NMatT0= 0 NMatD0= 135 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 135 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 132 vectors produced by pass 0 Test12= 4.02D-12 1.00D-08 XBig12= 5.71D+02 7.02D+00. AX will form 132 AO Fock derivatives at one time. 132 vectors produced by pass 1 Test12= 4.02D-12 1.00D-08 XBig12= 1.06D+02 1.51D+00. 132 vectors produced by pass 2 Test12= 4.02D-12 1.00D-08 XBig12= 1.38D+00 1.77D-01. 132 vectors produced by pass 3 Test12= 4.02D-12 1.00D-08 XBig12= 1.09D-02 1.21D-02. 132 vectors produced by pass 4 Test12= 4.02D-12 1.00D-08 XBig12= 3.63D-05 5.95D-04. 87 vectors produced by pass 5 Test12= 4.02D-12 1.00D-08 XBig12= 6.27D-08 2.20D-05. 3 vectors produced by pass 6 Test12= 4.02D-12 1.00D-08 XBig12= 9.58D-11 8.81D-07. 3 vectors produced by pass 7 Test12= 4.02D-12 1.00D-08 XBig12= 1.43D-13 3.90D-08. InvSVY: IOpt=1 It= 1 EMax= 4.26D-14 Solved reduced A of dimension 753 with 135 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 376.78 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 417.586 -2.625 421.657 82.221 -40.395 291.102 593.663 19.636 589.346 116.066 -57.348 364.764 (Enter /aplic/Gaussian/g09d01_prebuilt/g09/l716.exe) PT11101.400S 2026-06-30T11:42:13.000 -10.23366 -10.23009 -10.22759 -10.21143 -10.21000 -10.20831 -10.20521 -10.20503 -10.20460 -10.20243 -10.20039 -10.20003 -10.19959 -10.19170 -10.18308 -10.18252 -10.18226 -10.18208 -10.18162 -10.17739 -10.15604 -4.46173 -2.75995 -2.75912 -2.75135 -1.00871 -1.00760 -0.96854 -0.94249 -0.94024 -0.85539 -0.85437 -0.82457 -0.82166 -0.81392 -0.80576 -0.77533 -0.75295 -0.75002 -0.74208 -0.71799 -0.69466 -0.66107 -0.65047 -0.63871 -0.61460 -0.60739 -0.60113 -0.56064 -0.53996 -0.53502 -0.51749 -0.49181 -0.49036 -0.48734 -0.48542 -0.48428 -0.48382 -0.48338 -0.47797 -0.47644 -0.46951 -0.46176 -0.44785 -0.44258 -0.43838 -0.42749 -0.42593 -0.42244 -0.41712 -0.41322 -0.40820 -0.39379 -0.38520 -0.37579 -0.37504 -0.35840 -0.35234 -0.34621 -0.34317 -0.32861 -0.32110 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0.58592 0.58929 0.59317 0.60199 0.60708 0.60926 0.61316 0.61733 0.62067 0.62568 0.62796 0.62945 0.63538 0.63985 0.64396 0.65502 0.66143 0.66522 0.67327 0.67529 0.68593 0.69384 0.70334 0.70778 0.70938 0.72318 0.73448 0.73666 0.74440 0.75759 0.76618 0.78272 0.79323 0.80065 0.80887 0.82048 0.82592 0.82814 0.83315 0.84230 0.84722 0.84835 0.85127 0.85396 0.86001 0.86729 0.88792 0.89544 0.90006 0.90555 0.91305 0.91938 0.92514 0.94116 0.95651 0.95841 0.96191 0.96438 0.97362 0.98248 0.99172 1.00088 1.01589 1.02314 1.03266 1.03584 1.04512 1.05276 1.06770 1.07960 1.08503 1.09402 1.10182 1.11393 1.12391 1.13389 1.14308 1.14839 1.15380 1.16202 1.17187 1.17705 1.18549 1.19632 1.20319 1.21346 1.21648 1.22933 1.23039 1.23557 1.24146 1.25368 1.25481 1.26080 1.26815 1.29978 1.30448 1.31271 1.33318 1.35025 1.36486 1.36693 1.38290 1.39658 1.40613 1.42557 1.42862 1.43621 1.44365 1.44955 1.45809 1.46555 1.47144 1.47449 1.48258 1.48776 1.48823 1.49648 1.49940 1.50573 1.51657 1.52897 1.53227 1.54271 1.55747 1.60129 1.62572 1.63655 1.65309 1.67238 1.67349 1.71178 1.72516 1.74216 1.76023 1.77504 1.79188 1.79548 1.81100 1.81520 1.83452 1.84123 1.84632 1.85044 1.86072 1.87277 1.87966 1.88148 1.90314 1.91547 1.92329 1.92922 1.93697 1.94351 1.94654 1.95122 1.95745 1.96749 1.96834 1.97754 1.97996 1.98679 1.99211 2.00064 2.00758 2.04007 2.04708 2.06041 2.06219 2.06557 2.07120 2.07913 2.10475 2.10588 2.11947 2.13618 2.15003 2.15126 2.15768 2.17591 2.17947 2.18491 2.19680 2.20663 2.21686 2.22082 2.23528 2.25113 2.27453 2.28287 2.29094 2.29578 2.29934 2.30515 2.30943 2.31456 2.32130 2.33350 2.34816 2.36718 2.37251 2.39728 2.42078 2.49131 2.50180 2.52747 2.57777 2.60356 2.60984 2.61347 2.63347 2.63748 2.63973 2.65226 2.65875 2.67350 2.70288 2.71848 2.72559 2.72992 2.73911 2.74717 2.75056 2.75166 2.75635 2.79558 2.81659 2.82402 2.85258 2.87333 2.88402 2.88674 2.88944 2.90776 2.92023 2.93077 2.93179 2.95484 3.01183 3.05783 3.07662 3.10781 3.14919 3.15307 3.18528 3.19712 3.33555 3.34842 3.42932 3.50928 3.52727 3.63641 8.24194 19.69928 19.71972 20.37272 20.41985 20.47115 20.47937 20.86814 20.95166 57.61422 57.67819 57.74191 78.50445 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 C C C C C C C C C C H C C H H H H H H H N N Cu Br C C C C C H C H C H C H H H Cs O O C Cs O -0.166950 -0.176884 0.151373 0.195907 -0.026936 -0.197481 0.215106 0.157788 -0.199697 -0.171356 0.165342 -0.155992 0.039619 0.154755 0.169793 0.161996 0.268266 0.154467 0.165882 0.199653 -0.425467 -0.434651 0.036470 -0.687531 0.157602 0.012680 -0.341591 -0.153057 -0.155017 0.271168 -0.144001 0.164558 -0.145892 0.167593 -0.138047 0.144165 0.144688 0.141048 0.841169 -0.705680 -0.672138 0.631429 0.844234 -0.658386 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 31 33 35 39 40 41 42 43 44 C C C C C C C C C C C C N N Cu Br C C C C C C C C Cs O O C Cs O 0.002843 -0.014888 0.151373 0.195907 0.241330 -0.042726 0.215106 0.157788 -0.045230 -0.006014 0.009890 0.239273 -0.425467 -0.434651 0.036470 -0.687531 0.157602 0.012680 -0.070423 0.011501 0.012577 0.000164 -0.001204 0.003000 0.841169 -0.705680 -0.672138 0.631429 0.844234 -0.658386 0.00000 3.80862820e+00 -6.60756334e-01 -7.84874783e-01 4.17586136e+02 -2.62516366e+00 4.21657071e+02 8.22207843e+01 -4.03947089e+01 2.91101898e+02 -14.7731 -11.7996 -1.8321 0.0004 0.0006 0.0007 9.2721 17.0181 22.1170 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 5.9088 16.2553 21.8202 30.1341 36.8771 40.7972 42.0454 48.9729 53.2641 57.7599 64.2928 72.5925 78.5202 86.4188 96.8575 107.8869 119.4378 122.2266 129.2128 150.3635 154.1138 155.1478 161.4751 169.4306 178.0389 194.5835 214.7016 249.1209 254.8239 273.2292 283.4990 376.0435 414.1495 418.8499 427.3205 451.7903 482.6410 486.5621 515.4919 520.5107 521.1477 541.9653 564.0981 568.5499 620.0649 634.7182 646.8756 656.8764 685.2170 703.5159 734.0299 737.2836 748.4955 769.7009 771.5659 779.1588 784.7026 822.7083 847.2441 852.9525 853.3079 866.0554 873.9901 908.3626 925.5788 939.0980 967.2100 971.2529 977.4496 994.0078 995.7744 998.5829 1014.2512 1048.3922 1055.6545 1061.0770 1076.1447 1111.7315 1112.3018 1120.6467 1127.7836 1172.4967 1180.0104 1196.2626 1209.9483 1220.3463 1239.7448 1248.8975 1256.7316 1304.5486 1328.7644 1345.9037 1365.3347 1365.7716 1396.4828 1412.4053 1446.8959 1457.9376 1465.5339 1474.2109 1487.4672 1497.2513 1534.7990 1541.1123 1560.7796 1620.6572 1624.8661 1638.2581 1654.7220 1655.1975 1669.9015 2064.3081 2998.2173 3018.3968 3184.6893 3186.5515 3192.6503 3193.8265 3197.1869 3204.1633 3204.8984 3209.8950 3212.6991 3219.0542 3219.2432 3225.8317 8.6814 8.1066 12.0963 18.7473 12.2866 5.5589 11.8957 6.7600 9.8852 23.7291 14.1131 10.4419 7.8520 5.6078 13.5518 10.6624 12.7653 12.1667 18.3392 7.4146 6.7695 10.7149 10.7986 9.7533 13.7523 7.5514 8.7294 3.9057 5.0377 9.3546 5.4505 5.5755 2.9599 4.3404 6.2565 4.1520 6.5996 6.8036 3.4353 5.3288 6.1460 3.7183 4.4061 5.0475 3.9579 6.5640 8.1931 8.5479 15.2618 2.0157 6.3884 6.2813 3.6828 1.4163 1.5744 3.5439 1.2101 1.4459 5.4622 1.2654 4.0262 1.6506 6.2911 5.1415 1.4082 1.3355 1.3552 1.3567 1.3189 1.3359 1.2588 1.3543 6.2087 5.1884 2.2676 10.8632 2.6449 1.5942 2.4432 1.2485 2.1421 1.2489 1.2349 1.1011 1.4561 2.1897 3.2665 1.5741 1.7637 2.0866 3.1613 3.8927 1.7518 5.4013 2.5247 11.1895 4.3079 1.9404 6.2491 2.6576 2.2254 2.3666 2.1421 3.2446 3.4172 5.1756 5.1157 5.2820 5.4888 6.2756 6.3029 4.8590 1.1912 1.1530 1.0855 1.0870 1.0895 1.0887 1.0894 1.0963 1.0926 1.0914 1.0953 1.0968 1.0949 1.0973 0.0002 0.0013 0.0034 0.0100 0.0098 0.0055 0.0124 0.0096 0.0165 0.0466 0.0344 0.0324 0.0285 0.0247 0.0749 0.0731 0.1073 0.1071 0.1804 0.0988 0.0947 0.1520 0.1659 0.1650 0.2568 0.1685 0.2371 0.1428 0.1927 0.4115 0.2581 0.4645 0.2991 0.4486 0.6731 0.4993 0.9058 0.9490 0.5379 0.8506 0.9835 0.6435 0.8261 0.9613 0.8966 1.5581 2.0199 2.1731 4.2219 0.5878 2.0280 2.0117 1.2156 0.4944 0.5522 1.2676 0.4390 0.5766 2.3101 0.5424 1.7272 0.7294 2.8313 2.4995 0.7108 0.6940 0.7469 0.7540 0.7424 0.7777 0.7354 0.7956 3.7631 3.3600 1.4889 7.2061 1.8047 1.1609 1.7809 0.9238 1.6053 1.0116 1.0131 0.9284 1.2560 1.9213 2.9580 1.4466 1.6412 2.0922 3.2886 4.1546 1.9240 5.9361 2.9008 13.1516 5.3137 2.4300 7.9079 3.4029 2.9010 3.1259 2.9729 4.5403 4.9045 8.0093 7.9577 8.3525 8.8547 10.1299 10.3555 12.1995 6.3089 6.1890 6.4868 6.5029 6.5432 6.5430 6.5608 6.6316 6.6121 6.6252 6.6607 6.6964 6.6855 6.7278 0.8404 0.2520 1.0804 8.4908 2.4646 1.8625 3.0664 1.6985 0.7693 5.0619 5.7417 11.4494 5.7643 1.2522 0.2191 26.5524 12.3989 6.0061 41.3193 20.1987 15.7530 6.6690 3.5909 63.2607 26.3349 13.5811 67.4804 3.7298 1.1137 0.7275 10.5339 0.3491 0.0337 0.8532 4.1726 0.8652 1.8107 49.9086 1.4871 5.6395 4.5487 9.3051 0.3448 2.8177 0.0830 0.1756 6.7169 7.2330 0.2378 30.8415 8.0018 4.8801 39.2796 36.0794 30.2845 7.7376 10.7833 0.6531 1.0554 1.1443 45.3668 67.7613 25.4956 1.5039 2.9819 27.7390 0.8045 0.0383 0.4885 1.0057 0.4182 0.5086 0.1430 17.3021 2.0864 4.8821 15.5657 5.6104 1.4277 4.2589 21.5627 11.1901 2.6290 0.0111 2.7664 5.9892 0.4731 0.6488 4.0191 0.7066 0.1000 5.2413 0.1643 4.9812 16.9925 782.0965 5.1813 155.0776 792.3538 64.5657 3.8123 6.1410 18.2990 14.1237 38.0209 10.8047 2.4846 14.2362 10.5481 4.2641 9.3987 312.1324 652.8289 2090.9434 1.0911 0.8292 7.7030 8.7475 4.6632 22.2679 32.0947 3.3132 18.3672 7.7920 18.0144 17.4975 -0.07 -0.01 -0.02 -0.09 -0.02 0.00 -0.08 -0.04 0.01 -0.05 -0.04 0.00 -0.05 -0.01 -0.03 -0.09 -0.06 0.02 -0.04 -0.06 0.00 -0.05 -0.08 0.01 -0.07 -0.08 0.02 -0.03 -0.10 0.00 -0.04 -0.12 0.01 -0.01 -0.10 -0.01 0.00 -0.08 -0.01 -0.11 -0.06 0.02 -0.08 0.01 -0.04 -0.10 -0.02 0.00 -0.04 0.00 -0.05 -0.08 -0.10 0.02 0.00 -0.11 -0.01 0.02 -0.07 -0.02 -0.01 -0.06 -0.01 -0.04 -0.02 -0.01 -0.01 -0.05 -0.03 0.02 0.00 0.03 0.00 0.04 0.00 0.03 0.12 0.01 -0.02 -0.03 -0.01 -0.01 0.19 -0.03 0.10 0.14 0.06 -0.02 -0.10 -0.03 0.02 0.27 -0.01 -0.07 0.19 -0.06 0.13 0.22 0.07 0.13 0.08 0.08 0.09 0.29 0.03 -0.01 0.33 -0.04 0.19 0.23 0.10 0.12 0.35 0.04 0.00 -0.06 0.08 0.01 0.01 -0.03 -0.01 -0.10 -0.04 0.00 -0.04 -0.06 0.03 0.05 -0.06 -0.01 -0.04 -0.11 -0.07 0.02 0.20 -0.08 0.02 0.22 -0.06 0.00 0.14 -0.04 -0.01 0.05 -0.05 0.01 0.10 -0.07 -0.01 0.15 -0.02 -0.02 -0.02 -0.03 -0.03 -0.02 -0.05 -0.02 0.07 0.00 -0.04 -0.10 -0.01 -0.05 -0.10 0.02 -0.04 -0.19 0.02 -0.03 -0.18 -0.09 0.00 0.22 -0.09 0.04 0.25 -0.10 0.03 0.29 -0.04 0.01 0.06 -0.05 -0.02 0.07 0.04 -0.05 -0.26 0.04 -0.04 -0.24 0.00 -0.02 -0.10 -0.03 -0.01 0.03 0.01 0.00 -0.04 -0.02 0.08 0.04 0.02 0.00 -0.02 0.03 -0.03 -0.04 0.02 0.00 -0.01 0.10 -0.08 -0.11 -0.04 -0.02 0.00 0.02 0.00 -0.02 0.10 -0.11 -0.14 0.16 -0.09 -0.14 -0.04 -0.06 -0.03 -0.10 0.01 0.05 0.03 -0.11 -0.09 0.16 -0.15 -0.19 -0.10 -0.05 0.01 0.04 -0.13 -0.12 -0.08 0.00 0.00 0.03 -0.01 -0.02 0.01 -0.03 -0.02 0.02 -0.02 -0.03 0.10 0.02 0.02 0.03 -0.01 -0.04 0.04 0.03 0.09 0.03 0.04 0.17 0.03 0.04 0.17 0.04 0.03 0.09 0.05 0.02 0.01 0.02 0.06 0.25 0.03 0.04 0.09 0.02 0.06 0.17 0.01 0.06 0.25 0.02 0.06 0.16 0.01 0.08 0.22 0.02 0.06 0.07 0.03 0.04 -0.01 0.01 0.07 0.31 0.04 0.03 0.09 0.02 0.05 0.23 0.06 0.01 -0.04 0.00 0.08 0.31 0.02 0.06 0.05 0.04 0.04 -0.08 0.04 0.04 0.00 0.05 0.02 0.02 0.03 0.02 -0.06 0.01 -0.03 -0.11 0.03 0.01 -0.04 0.00 -0.02 -0.03 0.04 0.01 -0.05 0.07 -0.08 -0.06 -0.10 -0.01 0.02 0.03 -0.02 -0.04 0.03 -0.12 -0.04 0.14 -0.09 -0.10 -0.13 -0.06 0.04 -0.14 0.03 0.04 -0.07 -0.11 0.01 0.08 -0.16 -0.07 -0.21 -0.05 0.08 -0.10 -0.14 0.02 0.04 -0.05 0.10 -0.02 0.01 0.01 0.00 -0.06 0.01 0.01 -0.02 -0.01 -0.09 0.05 -0.13 0.04 -0.01 -0.05 0.05 -0.03 -0.05 0.03 -0.05 -0.02 0.04 -0.07 0.03 0.07 -0.07 0.05 0.08 -0.03 -0.01 0.02 -0.10 0.07 0.08 -0.09 0.08 0.06 -0.11 0.12 0.03 -0.11 0.11 0.07 -0.13 0.15 0.05 -0.15 0.18 0.10 -0.13 0.14 0.11 -0.11 0.10 0.00 -0.10 0.06 0.04 -0.02 -0.09 0.01 -0.05 -0.03 0.09 -0.01 -0.02 0.01 -0.13 0.14 0.10 -0.15 0.17 0.14 -0.10 0.09 0.10 -0.09 0.07 0.08 -0.04 0.03 0.09 -0.08 0.03 -0.03 -0.02 0.10 0.11 -0.03 0.07 0.12 -0.03 0.07 0.12 -0.02 0.08 0.15 -0.03 0.03 0.11 -0.02 0.10 0.14 0.02 0.06 0.16 -0.02 0.02 0.16 -0.04 0.00 0.12 -0.01 0.09 0.09 -0.02 0.13 0.14 -0.02 0.05 0.17 -0.03 -0.01 0.11 -0.01 0.12 0.15 -0.01 0.05 -0.13 0.04 -0.17 -0.10 -0.02 0.03 0.12 0.03 0.06 0.04 0.01 0.05 -0.10 0.13 -0.06 0.09 0.03 0.05 -0.07 0.12 0.05 -0.08 0.08 0.03 -0.05 0.03 -0.01 0.00 0.03 -0.02 -0.01 0.11 0.02 -0.07 -0.02 -0.03 0.03 -0.01 -0.03 0.01 -0.06 -0.04 -0.04 -0.06 -0.05 0.04 -0.10 -0.04 0.03 -0.14 -0.06 0.09 -0.09 -0.01 0.11 -0.04 0.01 -0.11 -0.02 -0.03 -0.09 0.16 0.09 -0.12 0.08 0.05 -0.01 0.13 0.02 -0.05 -0.10 -0.07 0.12 -0.13 -0.01 0.15 -0.03 0.03 0.08 0.00 0.00 0.02 0.07 -0.02 0.14 0.11 0.00 0.11 0.05 -0.06 0.05 0.07 -0.06 0.00 0.03 -0.02 0.07 0.06 -0.09 -0.08 0.02 0.13 0.01 0.01 -0.13 0.04 -0.01 -0.06 -0.14 -0.01 0.19 -0.09 0.05 0.22 -0.05 -0.03 -0.08 0.07 0.01 -0.26 -0.13 -0.04 0.08 -0.20 -0.02 0.31 -0.04 -0.05 -0.16 -0.18 -0.06 0.13 -0.03 -0.12 -0.03 -0.12 -0.06 0.03 -0.05 -0.10 0.04 -0.12 -0.09 0.02 -0.03 0.06 0.07 -0.16 -0.10 -0.03 0.01 -0.01 -0.12 0.01 -0.01 -0.11 -0.01 0.01 -0.05 -0.02 0.01 -0.02 -0.01 -0.01 -0.07 -0.01 0.01 -0.03 -0.03 0.02 0.02 -0.03 0.02 0.04 -0.02 0.02 0.02 -0.04 0.03 0.06 -0.04 0.03 0.08 -0.04 0.03 0.06 -0.03 0.02 0.03 0.00 0.01 -0.05 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