Gaussian 09 GINC-G4NODEC4 IZAMORA Title ES64L-G09RevD.01 24-Nov-2025 Gaussian 09 24-Apr-2013 ES64L-G09RevD.01 UB3LYP Gen FOpt #p opt freq b3lyp/gen pseudo=cards scrf=(smd,solvent=toluene) nosymm cphf=conver=7 empiricaldispersion=gd3 int=(acc2e=11,grid=ultrafine) 411.6773999999998 0 2 AuxInfo=1/1/N:6,17,10,12,9,13,3,14,5,8,2,4,22,23;25,26,34,30,32,28,29,27;24;1/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14);(4,5)(6,7);;/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13-1,14-1;1.1,2.2,3.3,4.3,5.3,6.3,7.3,8.3;;/rA:37nCuC3C3C3C3C3HC3C3C3HC3C3C3HHC3HHHHNNBrC2C2C3C3C3C3HC3HC3HHH/rB:;;s2;s2;s3;s3;s4;s5;s5s6;s6;s8;s8s9;;s9;s10;s12s14;s12;s13;s14;s17;s1s2s3;s1s4s14;s1;s1;s25;s26;s27;s27;s28;s28;s29;s29;s30s32;s30;s32;s34;/rC:.0609,.4973,-1.6137;-.4802,-2.3416,-1.6415;.9035,-1.8776,.1578;-1.1999,-1.8314,-2.7739;-.5243,-3.7218,-1.3397;.9085,-3.2313,.5432;1.4645,-1.1233,.6985;-1.9418,-2.7116,-3.5944;-1.2898,-4.5938,-2.1863;.2003,-4.1527,-.2047;1.4743,-3.5312,1.4185;-2.6157,-2.1421,-4.6992;-1.9676,-4.11,-3.2677;-1.7772,.0188,-4.0429;-1.3177,-5.6528,-1.9463;.1938,-5.2045,.0677;-2.5296,-.7811,-4.9234;-3.1955,-2.7796,-5.3609;-2.5414,-4.7786,-3.903;-1.7019,1.0937,-4.1647;-3.0355,-.3153,-5.762;.2264,-1.4498,-.9019;-1.1313,-.4954,-3.0025;-1.1519,2.5755,-1.6771;1.824,1.0725,-1.0442;2.9157,1.4286,-.6916;4.3152,1.8852,-.2395;5.2723,2.2443,-1.189;4.6261,1.9399,1.1192;6.5401,2.6573,-.7799;5.0272,2.2004,-2.2601;5.8938,2.3539,1.5286;3.8718,1.657,1.8677;6.8509,2.7125,.5794;7.2947,2.9398,-1.5282;6.1385,2.3973,2.6;7.8505,3.0382,.9018;/R:/0/N:34,30,32,6,17,28,29,10,12,9,13,26,25,3,14,27,5,8,2,4,24,1,22,23/E:(2,3)(4,5)(6,7)(8,9)(10,11)(14,15)(17,18)(19,20)(23,24)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.2,13.2,14.3,15.3,16.3,17.3,18.3,19.3,20.3,22.4 g09 /aplic/Gaussian/g09d01_prebuilt/g09/l1.exe "/scratch/3478974.1.iqtc08.q/Gau-30924.inp" -scrdir="/scratch/3478974.1.iqtc08.q/" mem=6GB nprocshared=14 #p opt freq b3lyp/gen pseudo=cards scrf=(smd,solvent=toluene) nosymm c 1/14=-1,18=20,19=15,26=4,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=7,11=2,16=1,17=8,25=1,30=1,70=32201,71=1,72=13,74=-5,75=-5,124=31/1,2,3 4//1 5/5=2,38=5,53=13,87=11/2 6/7=2,8=2,9=2,10=2,28=1/1 7/30=1,87=11/1,2,3,16 1/14=-1,18=20,19=15,26=4/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=7,6=1,11=2,16=1,17=8,25=1,30=1,70=32205,71=1,72=13,74=-5,75=-5,82=7,124=31/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5,53=13,87=11/2 7/30=1,87=11/1,2,3,16 1/14=-1,18=20,19=15,26=4/3(-5) 2/9=110,15=1/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 Title 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 63 12 12 12 12 12 1 12 12 12 1 12 12 12 1 1 12 1 1 1 1 14 14 79 12 12 12 12 12 12 1 12 1 12 1 1 1 62.9295992 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 14.0030740 14.0030740 78.9183361 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 3 0 0 0 0 0 1 0 0 0 1 0 0 0 1 1 0 1 1 1 1 2 2 3 0 0 0 0 0 0 1 0 1 0 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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 1 1 1 1 2 2 2 3 3 3 4 4 5 5 6 6 8 8 9 9 10 12 12 13 14 14 14 17 25 26 27 27 28 28 29 29 30 30 32 32 34 22 23 24 25 4 5 22 6 7 22 8 23 9 10 10 11 12 13 13 15 16 17 18 19 17 20 23 21 26 27 28 29 30 31 32 33 34 35 34 36 37 2.0797 2.0822 2.4071 1.94 1.4355 1.4135 1.3571 1.4076 1.0844 1.3283 1.4136 1.3571 1.4364 1.4138 1.382 1.0845 1.4138 1.4364 1.3648 1.0862 1.0865 1.382 1.0865 1.0862 1.4076 1.0844 1.3282 1.0845 1.2012 1.54 1.3952 1.3948 1.3947 1.0997 1.3951 1.0996 1.3954 1.0997 1.3948 1.0998 1.0997 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 22 22 22 23 23 24 4 4 5 6 6 7 2 2 8 2 2 9 3 3 10 4 4 12 5 5 13 5 5 6 8 8 17 8 8 9 17 17 20 12 12 14 1 1 2 1 1 4 26 26 28 27 27 30 27 27 32 28 28 34 29 29 34 30 30 32 1 1 1 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 8 8 8 9 9 9 10 10 10 12 12 12 13 13 13 14 14 14 17 17 17 22 22 22 23 23 23 27 27 27 28 28 28 29 29 29 30 30 30 32 32 32 34 34 34 23 24 25 24 25 25 5 22 22 7 22 22 8 23 23 9 10 10 10 11 11 12 13 13 13 15 15 6 16 16 17 18 18 9 19 19 20 23 23 14 21 21 2 3 3 4 14 14 28 29 29 30 31 31 32 33 33 34 35 35 34 36 36 32 37 37 80.0659 149.0281 96.0146 96.0586 149.0374 102.1043 119.9896 117.2214 122.7888 122.0444 122.0055 115.9433 119.9791 117.2196 122.8011 118.9188 116.9372 124.144 119.4225 119.2604 121.3159 116.9293 118.9222 124.1484 121.0937 118.3811 120.5252 119.5955 119.5523 120.8522 119.5876 119.5981 120.8143 121.0939 118.4035 120.5026 122.015 122.0015 115.9777 119.4347 121.2954 119.269 112.7846 127.962 119.2464 112.7026 128.048 119.2406 119.9972 120.0043 119.9985 120.0086 119.9808 120.0106 120.0 120.008 119.992 119.9942 120.0128 119.993 120.0047 119.984 120.0113 119.994 119.9811 120.0249 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A67 A68 A69 A70 1 25 1 25 25 26 25 26 26 27 26 27 6 11 6 11 -1 -1 -2 -2 180.0 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 180.0 180.0 180.0 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 23 23 24 24 25 25 22 22 24 24 25 25 22 22 23 23 24 24 5 5 22 22 4 4 22 22 4 4 5 5 7 7 22 22 6 6 7 7 2 2 23 23 2 2 8 8 2 2 10 10 2 2 9 9 3 3 11 11 4 4 13 13 4 4 12 12 5 5 15 15 8 8 18 18 20 20 23 23 17 17 20 20 26 26 29 29 26 26 28 28 27 27 31 31 27 27 33 33 28 28 35 35 29 29 36 36 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 8 8 8 8 8 8 8 8 9 9 9 9 12 12 12 12 14 14 14 14 14 14 14 14 27 27 27 27 27 27 27 27 28 28 28 28 29 29 29 29 30 30 30 30 32 32 32 32 22 22 22 22 22 22 23 23 23 23 23 23 27 27 27 27 27 27 4 4 4 4 5 5 5 5 22 22 22 22 6 6 6 6 22 22 22 22 8 8 8 8 23 23 23 23 9 9 9 9 10 10 10 10 10 10 10 10 12 12 12 12 13 13 13 13 13 13 13 13 17 17 17 17 17 17 17 17 23 23 23 23 28 28 28 28 29 29 29 29 30 30 30 30 32 32 32 32 34 34 34 34 34 34 34 34 2 3 2 3 2 3 4 14 4 14 4 14 28 29 28 29 28 29 8 23 8 23 9 10 9 10 1 3 1 3 10 11 10 11 1 2 1 2 12 13 12 13 1 14 1 14 13 15 13 15 6 16 6 16 5 16 5 16 17 18 17 18 9 19 9 19 8 19 8 19 14 21 14 21 12 21 12 21 1 4 1 4 30 31 30 31 32 33 32 33 34 35 34 35 34 36 34 36 32 37 32 37 30 37 30 37 -0.2087 -179.2302 84.9963 -94.0252 -149.1814 31.7971 -0.2626 -179.1669 -149.2185 31.8772 84.8529 -94.0514 115.2167 -64.7886 34.5144 -145.4909 -90.0454 89.9494 -0.6349 179.238 179.2156 -0.9115 0.385 -179.5605 -179.4568 0.5976 0.6419 179.7578 -179.5121 -0.3963 -178.4077 1.1928 0.6035 -179.7961 178.748 -0.2181 -2.1841 178.8498 -179.4244 0.4805 0.7101 -179.385 0.6881 179.6992 -179.443 -0.4318 0.0129 179.994 179.9542 -0.0647 -0.1945 179.8637 179.8632 -0.0786 -0.3714 179.5696 -179.9634 -0.0224 -0.3018 179.7547 179.7988 -0.1448 -0.0838 179.9155 179.8138 -0.187 -0.1657 179.835 179.8535 -0.1457 -0.3391 -179.9829 179.6038 -0.0401 -178.4334 1.2178 0.6528 -179.6961 178.5756 -0.266 -2.2864 178.8721 -179.9729 -0.052 0.0323 179.9532 -179.9798 -0.0056 0.0149 179.9892 -0.0568 179.9619 -179.9777 0.041 -0.0376 179.975 179.9881 0.0007 0.0341 -179.9964 -179.9846 -0.0151 0.0131 -179.9563 -179.9995 0.0311 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 222 222 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 20 out of a maximum of 222 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00097 0.00571 0.00790 0.01029 0.01284 0.01403 0.01798 0.01805 0.01828 0.01903 0.01927 0.01991 0.02012 0.02049 0.02087 0.02096 0.02098 0.02129 0.02145 0.02154 0.02155 0.02157 0.02158 0.02162 0.02163 0.02175 0.02197 0.02209 0.02227 0.02252 0.02323 0.02393 0.02463 0.03778 0.04589 0.05790 0.06503 0.08456 0.09355 0.10856 0.12777 0.15945 0.15979 0.15994 0.15997 0.16000 0.16000 0.16001 0.16002 0.16003 0.16006 0.16025 0.16040 0.16088 0.16343 0.21960 0.22040 0.22112 0.22173 0.22512 0.23351 0.23420 0.23717 0.24007 0.24736 0.24807 0.25158 0.25411 0.33292 0.33712 0.33714 0.33724 0.33737 0.33992 0.34268 0.35221 0.35224 0.35259 0.35260 0.35454 0.35455 0.35478 0.35513 0.36404 0.39795 0.40138 0.40315 0.41412 0.41857 0.42078 0.42741 0.43700 0.43851 0.45837 0.46333 0.46428 0.46485 0.46718 0.48609 0.49234 0.50484 0.51480 0.58099 0.58116 1.07556 -4.43195248e-10 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 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 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 4.02489 3.94907 4.67391 3.59894 2.71386 2.67190 2.55823 2.66175 2.05119 2.50702 2.67220 2.56841 2.71366 2.67264 2.61235 2.04972 2.67110 2.71508 2.57936 2.05268 2.05332 2.61052 2.05330 2.05283 2.65975 2.04886 2.51210 2.04958 2.31821 2.70032 2.66555 2.66564 2.63311 2.05233 2.63321 2.05294 2.64171 2.05441 2.64162 2.05444 2.05375 1.37230 2.65675 1.66748 1.64856 2.82736 1.71401 2.09823 2.04116 2.14377 2.13702 2.12745 2.01867 2.08935 2.04770 2.14613 2.07472 2.03887 2.16960 2.08351 2.08400 2.11566 2.04271 2.07699 2.16348 2.11181 2.06803 2.10335 2.08801 2.08699 2.10819 2.08494 2.08813 2.11011 2.11523 2.06575 2.10220 2.12625 2.13538 2.02141 2.08445 2.11783 2.08089 1.97358 2.22476 2.08471 1.98979 2.22067 2.07267 2.10830 2.10750 2.06737 2.10473 2.07686 2.10159 2.10516 2.07736 2.10064 2.10159 2.08661 2.09499 2.10111 2.08709 2.09498 2.08641 2.09827 2.09851 3.09576 3.13767 3.12944 3.12930 -0.01823 3.14134 1.33914 -1.78448 -2.85912 0.30046 0.01109 -3.11877 -2.65602 0.49730 1.27685 -1.85301 2.03725 -1.06833 0.88663 -2.21894 -1.52676 1.65085 -0.00909 3.13442 3.12588 -0.01380 0.00194 -3.14157 -3.13263 0.00705 0.02266 -3.13532 -3.12574 -0.00053 -3.12213 0.01559 0.00803 -3.13744 3.11542 -0.00718 -0.03688 3.12371 -3.12810 0.01042 0.01147 -3.13320 -0.00274 3.12820 3.14084 -0.01141 0.00386 -3.14000 -3.13566 0.00366 -0.00596 3.13878 3.13361 -0.00484 -0.00108 3.13732 -3.13873 -0.00032 -0.00103 3.14060 -3.13938 0.00225 -0.00476 3.13791 3.13353 -0.00698 -0.00247 3.13803 3.14144 -0.00125 -0.00875 3.13957 3.13281 -0.00205 -3.11289 0.02212 0.00927 -3.13891 3.13016 0.00080 -0.02978 3.12404 -3.13484 0.00975 0.00130 -3.13729 3.13623 -0.01197 0.00009 3.13507 -0.00115 -3.14005 3.13740 -0.00149 -0.00164 3.13801 -3.13654 0.00311 -0.00041 -3.13933 3.13848 -0.00045 0.00180 3.14072 -3.13784 0.00108 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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-0.00104 -0.00104 -0.00121 -0.00075 -0.00093 0.00002 0.00002 0.00004 0.00003 0.00001 0.00001 -0.00001 -0.00001 0.00007 -0.00003 0.00009 -0.00001 -0.00001 0.00000 -0.00002 -0.00001 -0.00010 0.00002 -0.00010 0.00001 -0.00005 -0.00003 -0.00004 -0.00003 -0.00012 0.00004 -0.00013 0.00003 -0.00002 -0.00002 -0.00003 -0.00003 0.00001 0.00001 0.00002 0.00002 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00002 0.00002 0.00003 0.00004 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 -0.00003 -0.00003 -0.00002 -0.00002 0.00019 0.00000 0.00020 0.00001 -0.00006 -0.00003 -0.00003 0.00000 0.00005 0.00005 0.00001 0.00002 0.00002 0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00001 0.00000 0.00001 0.00000 0.00001 0.00001 -0.00002 -0.00002 -0.00002 -0.00001 4.02482 3.94916 4.67391 3.59895 2.71386 2.67190 2.55824 2.66175 2.05119 2.50702 2.67221 2.56841 2.71366 2.67264 2.61234 2.04972 2.67110 2.71508 2.57936 2.05268 2.05332 2.61052 2.05330 2.05283 2.65975 2.04886 2.51210 2.04958 2.31821 2.70032 2.66555 2.66563 2.63311 2.05233 2.63321 2.05294 2.64171 2.05441 2.64162 2.05444 2.05374 1.37230 2.65686 1.66750 1.64854 2.82743 1.71396 2.09823 2.04117 2.14377 2.13702 2.12745 2.01866 2.08935 2.04770 2.14613 2.07472 2.03887 2.16959 2.08351 2.08401 2.11566 2.04271 2.07699 2.16348 2.11180 2.06803 2.10335 2.08801 2.08698 2.10819 2.08494 2.08813 2.11011 2.11523 2.06575 2.10220 2.12624 2.13538 2.02141 2.08445 2.11783 2.08088 1.97360 2.22473 2.08472 1.98976 2.22071 2.07266 2.10831 2.10750 2.06736 2.10474 2.07685 2.10159 2.10517 2.07736 2.10064 2.10159 2.08660 2.09499 2.10112 2.08707 2.09499 2.08639 2.09827 2.09852 3.09585 3.13776 3.12945 3.12939 -0.01834 3.14134 1.33892 -1.78458 -2.85928 0.30040 0.01121 -3.11883 -2.65603 0.49712 1.27696 -1.85308 2.03638 -1.06937 0.88559 -2.22016 -1.52751 1.64993 -0.00907 3.13443 3.12592 -0.01377 0.00194 -3.14156 -3.13264 0.00704 0.02273 -3.13534 -3.12565 -0.00054 -3.12213 0.01559 0.00802 -3.13744 3.11532 -0.00716 -0.03698 3.12372 -3.12814 0.01039 0.01143 -3.13323 -0.00286 3.12824 3.14071 -0.01138 0.00384 -3.14002 -3.13570 0.00363 -0.00595 3.13879 3.13363 -0.00482 -0.00109 3.13732 -3.13874 -0.00033 -0.00102 3.14061 -3.13938 0.00225 -0.00474 3.13793 3.13356 -0.00695 -0.00246 3.13803 3.14145 -0.00125 -0.00873 3.13959 3.13282 -0.00204 -3.11292 0.02209 0.00924 -3.13893 3.13035 0.00079 -0.02958 3.12405 -3.13490 0.00972 0.00127 -3.13730 3.13628 -0.01192 0.00010 3.13509 -0.00113 -3.14003 3.13739 -0.00151 -0.00163 3.13801 -3.13653 0.00311 -0.00040 -3.13933 3.13849 -0.00044 0.00178 3.14071 -3.13786 0.00107 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000004 0.000001 0.004049 0.000629 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -2.832335e-09 Optimization completed on the basis of negligible forces. -- 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 1 1 1 1 2 2 2 3 3 3 4 4 5 5 6 6 8 8 9 9 10 12 12 13 14 14 14 17 25 26 27 27 28 28 29 29 30 30 32 32 34 22 23 24 25 4 5 22 6 7 22 8 23 9 10 10 11 12 13 13 15 16 17 18 19 17 20 23 21 26 27 28 29 30 31 32 33 34 35 34 36 37 2.1299 2.0898 2.4733 1.9045 1.4361 1.4139 1.3538 1.4085 1.0854 1.3267 1.4141 1.3591 1.436 1.4143 1.3824 1.0847 1.4135 1.4368 1.3649 1.0862 1.0866 1.3814 1.0866 1.0863 1.4075 1.0842 1.3293 1.0846 1.2267 1.4289 1.4105 1.4106 1.3934 1.086 1.3934 1.0864 1.3979 1.0871 1.3979 1.0872 1.0868 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 22 22 22 23 23 24 4 4 5 6 6 7 2 2 8 2 2 9 3 3 10 4 4 12 5 5 13 5 5 6 8 8 17 8 8 9 17 17 20 12 12 14 1 1 2 1 1 4 26 26 28 27 27 30 27 27 32 28 28 34 29 29 34 30 30 32 1 1 1 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 8 8 8 9 9 9 10 10 10 12 12 12 13 13 13 14 14 14 17 17 17 22 22 22 23 23 23 27 27 27 28 28 28 29 29 29 30 30 30 32 32 32 34 34 34 23 24 25 24 25 25 5 22 22 7 22 22 8 23 23 9 10 10 10 11 11 12 13 13 13 15 15 6 16 16 17 18 18 9 19 19 20 23 23 14 21 21 2 3 3 4 14 14 28 29 29 30 31 31 32 33 33 34 35 35 34 36 36 32 37 37 78.6271 152.2204 95.5397 94.4556 161.996 98.2057 120.2195 116.9501 122.8292 122.4421 121.8939 115.661 119.7112 117.3243 122.9644 118.8726 116.8186 124.3086 119.3765 119.4046 121.2185 117.0386 119.0027 123.9584 120.9976 118.4891 120.5131 119.6339 119.5755 120.7904 119.4585 119.6409 120.9006 121.1937 118.359 120.4473 121.8251 122.348 115.8182 119.4303 121.3427 119.2259 113.0778 127.4691 119.4453 114.0065 127.2352 118.755 120.7967 120.7511 118.4515 120.5923 118.9951 120.4123 120.6169 119.0242 120.3578 120.4121 119.5537 120.034 120.3849 119.5813 120.0338 119.5422 120.2219 120.2357 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A67 A68 A69 1 25 1 25 26 25 26 27 26 6 11 6 -1 -1 -2 177.374 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 179.7753 179.3035 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 23 23 24 24 25 25 22 22 24 24 25 25 22 22 23 23 24 24 5 5 22 22 4 4 22 22 4 4 5 5 7 7 22 22 6 6 7 7 2 2 23 23 2 2 8 8 2 2 10 10 2 2 9 9 3 3 11 11 4 4 13 13 4 4 12 12 5 5 15 15 8 8 18 18 20 20 23 23 17 17 20 20 26 26 29 29 26 26 28 28 27 27 31 31 27 27 33 33 28 28 35 35 29 29 36 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 8 8 8 8 8 8 8 8 9 9 9 9 12 12 12 12 14 14 14 14 14 14 14 14 27 27 27 27 27 27 27 27 28 28 28 28 29 29 29 29 30 30 30 30 32 32 32 22 22 22 22 22 22 23 23 23 23 23 23 27 27 27 27 27 27 4 4 4 4 5 5 5 5 22 22 22 22 6 6 6 6 22 22 22 22 8 8 8 8 23 23 23 23 9 9 9 9 10 10 10 10 10 10 10 10 12 12 12 12 13 13 13 13 13 13 13 13 17 17 17 17 17 17 17 17 23 23 23 23 28 28 28 28 29 29 29 29 30 30 30 30 32 32 32 32 34 34 34 34 34 34 34 2 3 2 3 2 3 4 14 4 14 4 14 28 29 28 29 28 29 8 23 8 23 9 10 9 10 1 3 1 3 10 11 10 11 1 2 1 2 12 13 12 13 1 14 1 14 13 15 13 15 6 16 6 16 5 16 5 16 17 18 17 18 9 19 9 19 8 19 8 19 14 21 14 21 12 21 12 21 1 4 1 4 30 31 30 31 32 33 32 33 34 35 34 35 34 36 34 36 32 37 32 37 30 37 30 -1.0447 179.9854 76.7269 -102.243 -163.8153 17.2148 0.6353 -178.6925 -152.1788 28.4934 73.1581 -106.1697 116.7256 -61.2108 50.8002 -127.1361 -87.4768 94.5868 -0.521 179.5889 179.0995 -0.7907 0.1109 -179.9986 -179.4865 0.404 1.2985 -179.6404 -179.0918 -0.0306 -178.8847 0.8932 0.4603 -179.7618 178.5004 -0.4114 -2.1129 178.9754 -179.2268 0.5969 0.6569 -179.5193 -0.1568 179.2327 179.9569 -0.6536 0.2213 -179.9086 -179.6604 0.2097 -0.3414 179.839 179.5425 -0.2771 -0.0621 179.7553 -179.8358 -0.0184 -0.059 179.9429 -179.8731 0.1288 -0.2726 179.7891 179.5381 -0.4002 -0.1414 179.7956 179.9911 -0.0718 -0.5013 179.8843 179.4968 -0.1176 -178.3552 1.2675 0.5309 -179.8464 179.3452 0.0456 -1.7062 178.9942 -179.613 0.5586 0.0746 -179.7537 179.6928 -0.6859 0.005 179.6263 -0.0659 -179.9115 179.76 -0.0856 -0.0941 179.7946 -179.7102 0.1785 -0.0234 -179.8705 179.8214 -0.0257 0.1032 179.9502 -179.785 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 (5D, 7F) 2 3 4 5 6 8 9 10 12 13 14 17 25 26 27 28 29 30 32 34 22 23 7 11 15 16 18 19 20 21 31 33 35 36 37 6-31G* 1 24 SDD 1 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 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 1 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 6 No pseudopotential on this center. 15 1 No pseudopotential on this center. 16 1 No pseudopotential on this center. 17 6 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 1 No pseudopotential on this center. 22 7 No pseudopotential on this center. 23 7 No pseudopotential on this center. 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 6 No pseudopotential on this center. 31 1 No pseudopotential on this center. 32 6 No pseudopotential on this center. 33 1 No pseudopotential on this center. 34 6 No pseudopotential on this center. 35 1 No pseudopotential on this center. 36 1 No pseudopotential on this center. 37 1 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 37 37 37 1.00e+00 60 F Grimme-D3 -0.0372632510 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 0 411.6773999999998 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AuxInfo=1/1/N:6,17,10,12,9,13,3,14,5,8,2,4,22,23;25,26,34,30,32,28,29,27;24;1/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14);(4,5)(6,7);;/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13-1,14-1;1.1,2.2,3.3,4.3,5.3,6.3,7.3,8.3;;/rA:37nCuC3C3C3C3C3HC3C3C3HC3C3C3HHC3HHHHNNBrC2C2C3C3C3C3HC3HC3HHH/rB:;;s2;s2;s3;s3;s4;s5;s5s6;s6;s8;s8s9;;s9;s10;s12s14;s12;s13;s14;s17;s1s2s3;s1s4s14;s1;s1;s25;s26;s27;s27;s28;s28;s29;s29;s30s32;s30;s32;s34;/rC:.2838,.5117,-1.9617;-.3887,-2.34,-1.7492;1.2528,-1.8649,-.1877;-1.2238,-1.842,-2.806;-.4608,-3.699,-1.3655;1.2471,-3.1969,.2702;1.9147,-1.1101,.2251;-2.1119,-2.7195,-3.4701;-1.3781,-4.5653,-2.0512;.3935,-4.1122,-.3169;1.9149,-3.4865,1.0744;-2.895,-2.1735,-4.5125;-2.1678,-4.0955,-3.0605;-1.861,-.0369,-4.1054;-1.4295,-5.6078,-1.7504;.3729,-5.1464,.0157;-2.7642,-.8357,-4.8313;-3.5909,-2.8102,-5.0519;-2.8562,-4.7595,-3.5754;-1.7465,1.0226,-4.3052;-3.3484,-.3856,-5.6265;.4538,-1.4561,-1.1646;-1.1124,-.5246,-3.121;-.8634,2.6917,-2.1823;1.9319,1.1429,-1.2459;3.0066,1.4949,-.7705;4.2667,1.8934,-.2273;5.3264,2.2841,-1.0723;4.4819,1.8988,1.1668;6.556,2.6642,-.5383;5.1691,2.287,-2.1469;5.7139,2.2819,1.6932;3.6702,1.6055,1.8266;6.7569,2.6651,.8451;7.3607,2.9636,-1.2052;5.8602,2.283,2.7705;7.7165,2.9642,1.2583;/R:/0/N:34,30,32,6,17,28,29,10,12,9,13,26,25,3,14,27,5,8,2,4,24,1,22,23/E:(2,3)(4,5)(6,7)(8,9)(10,11)(14,15)(17,18)(19,20)(23,24)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.2,13.2,14.3,15.3,16.3,17.3,18.3,19.3,20.3,22.4 0.000000 2.937597 0.000000 3.119973 2.314834 0.000000 2.919838 1.436112 3.604149 0.000000 4.317326 1.413908 2.772659 2.470940 0.000000 4.434305 2.736418 1.408538 4.171871 2.417583 0.000000 3.173654 3.273516 1.085444 4.424200 3.856856 2.191463 0.000000 4.295882 2.464755 4.777623 1.414069 2.848633 5.049827 5.697172 0.000000 5.342789 2.453987 4.205547 2.830169 1.436008 3.762085 5.287956 2.441057 0.000000 4.908906 2.409104 2.409426 3.737007 1.414302 1.382394 3.408838 4.261386 2.520290 0.000000 5.278591 3.820126 2.158863 5.254854 3.412102 1.084666 2.523571 6.120114 4.666617 2.154493 0.000000 4.880693 3.734347 6.000293 2.411385 4.260961 6.409274 6.834370 1.413487 3.752278 5.672384 7.488156 0.000000 5.333228 2.822507 4.992921 2.456419 2.438043 4.854160 6.031124 1.436759 1.364939 3.753422 5.842690 2.516156 0.000000 3.081583 3.608860 5.327817 2.313610 4.783119 6.228312 5.844689 2.768180 4.995935 6.003620 7.279217 2.408337 4.202152 0.000000 6.358273 3.429520 4.862734 3.916338 2.174875 4.130322 5.942684 3.430062 1.086232 2.759581 4.864645 4.644468 2.132731 6.063583 0.000000 5.994302 3.401538 3.403498 4.629317 2.167456 2.151620 4.325807 4.920864 2.770529 1.086572 2.500802 6.326281 4.125864 6.934019 2.565296 0.000000 4.397763 4.172008 6.225665 2.736273 5.051284 6.905901 6.894534 2.413891 4.853850 6.409862 7.987360 1.381428 3.757297 1.407479 5.834877 7.205327 0.000000 5.966323 4.624184 6.929310 3.403571 4.916951 7.202803 7.813328 2.167416 4.120755 6.323814 8.264519 1.086559 2.764507 3.402925 4.837096 6.844674 2.151890 0.000000 6.344239 3.908733 6.061364 3.430568 3.427333 5.836812 7.108039 2.174180 2.132107 4.647384 6.782745 2.750853 1.086310 4.855401 2.466941 4.844926 4.120908 2.553306 0.000000 3.142457 4.436687 5.855547 3.275161 5.708583 6.906551 6.202923 3.851481 6.036614 6.844866 7.916919 3.402496 5.284063 1.084209 7.112618 7.824221 2.183097 4.318535 5.932714 0.000000 5.237256 5.254902 7.276049 3.819748 6.121537 7.987136 7.903597 3.409743 5.842537 7.488800 9.067566 2.154847 4.662800 2.155927 6.780715 8.267318 1.084593 2.503595 4.856012 2.508983 0.000000 2.129878 1.353759 1.326656 2.378511 2.430472 2.391356 2.045822 3.673380 3.716013 2.788717 3.357159 4.789255 4.175304 4.002525 4.596322 3.875285 4.917797 5.770905 5.261241 4.565997 5.959131 0.000000 2.089760 2.387807 3.999396 1.359144 3.685535 4.920287 4.550010 2.436877 4.188383 4.796025 5.961455 2.798712 3.724092 1.329348 5.274293 5.779823 2.397997 3.885262 4.602433 2.048924 3.361061 2.673591 0.000000 2.473326 5.072619 5.405545 4.590607 6.455251 6.719032 5.288429 5.700693 7.276436 7.166085 7.516344 5.764308 6.966967 3.484012 8.330002 8.233838 4.803424 6.778245 7.837941 2.841161 5.244749 4.469364 3.359689 0.000000 1.904474 4.215356 3.260078 4.615416 5.402168 4.647800 2.690799 6.018058 6.647438 5.553918 5.178380 6.705801 6.895002 4.894283 7.558157 6.601348 6.230831 7.785466 7.949332 4.785812 7.029043 2.991079 3.945144 3.330009 0.000000 3.130386 5.214632 3.834567 5.759728 6.273242 5.117861 2.994949 7.158729 7.588940 6.202719 5.423090 7.892280 7.954302 6.095947 8.431353 7.187602 7.431276 8.966084 9.019897 5.942110 8.216014 3.921856 5.154531 4.289768 1.226746 0.000000 4.558652 6.473872 4.817706 7.123846 7.410822 5.939479 3.841606 8.513589 8.769606 7.146838 6.014048 9.284016 9.235656 7.504279 9.541243 8.048601 8.836252 10.350985 10.305763 7.317550 9.609159 5.161092 6.569281 5.547751 2.655642 1.428946 0.000000 5.418537 7.382588 5.881389 7.933178 8.329159 6.963091 4.984331 9.279699 9.634445 8.112732 7.038887 9.964735 10.040654 8.139076 10.410747 8.996257 9.450994 11.013931 11.083039 7.878382 10.154813 6.143321 7.317381 6.301739 3.585435 2.468901 1.410548 0.000000 5.416261 7.084719 5.140753 7.895073 7.885338 6.102011 4.065844 9.290174 9.299477 7.419474 5.966533 10.161525 9.900528 8.471988 9.990211 8.236759 9.795972 11.225716 10.985034 8.336863 10.615153 5.737351 7.453480 6.357474 3.590988 2.468383 1.410593 2.423896 0.000000 6.782340 8.645050 6.982801 9.272181 9.508419 7.949285 6.030754 10.616548 10.839941 9.162145 7.872196 11.336585 11.320744 9.532303 11.561280 9.977114 10.841833 12.381450 12.366326 9.263671 11.545040 7.389638 8.697299 7.599399 4.919111 3.744271 2.435506 1.393384 2.792002 0.000000 5.201248 7.242739 6.034468 7.638905 8.254666 7.162334 5.268631 8.934713 9.477871 8.191824 7.368881 9.514321 9.767389 7.658882 10.296974 9.106950 8.938439 10.543185 10.775047 7.354121 9.581182 6.100089 6.950681 6.046177 3.549761 2.683015 2.157379 1.086044 3.406418 2.157107 0.000000 6.780727 8.393648 6.374541 9.240195 9.124336 7.210712 5.300456 10.626193 10.545189 8.557509 6.934621 11.509738 11.197757 9.817272 11.186314 9.301579 11.143033 12.569986 12.279555 9.655272 11.950710 7.057547 8.812001 7.645176 4.923360 3.744187 2.435889 2.792570 1.393437 2.415645 3.878598 0.000000 5.197599 6.695337 4.684533 7.569507 7.442605 5.599747 3.608488 8.955016 8.865755 6.929882 5.438326 9.877548 9.511418 8.275183 9.530676 7.729172 9.575387 10.933184 10.596692 8.202334 10.429451 5.354090 7.203382 6.148509 3.560294 2.682795 2.158002 3.406908 1.086370 3.878353 4.301137 2.156848 0.000000 7.376738 9.101678 7.202949 9.865890 9.873385 8.065476 6.171185 11.236960 11.262569 9.368817 7.831956 12.052969 11.857879 10.299260 11.924542 10.122394 11.624466 13.108369 12.925888 10.076229 12.381639 7.794418 9.371743 8.199647 5.474487 4.247850 2.818917 2.422355 2.422032 1.397932 3.408197 1.397886 3.407900 0.000000 7.527746 9.406219 7.852127 9.967425 10.275778 8.803699 6.949803 11.276362 11.565738 9.969836 8.743946 11.937608 12.002696 10.121891 12.289562 10.774571 11.406009 12.964202 13.024988 9.814194 12.060249 8.200086 9.361150 8.286388 5.726150 4.615662 3.416773 2.148891 3.879141 1.087145 2.479401 3.402621 4.965484 2.158104 0.000000 7.525168 8.991589 6.869087 9.914481 9.635689 7.586966 5.793066 11.292667 11.069862 8.961892 7.192307 12.229320 11.795559 10.596051 11.655206 9.638251 11.911964 13.283597 12.878095 10.465003 12.744822 7.661351 9.550393 8.360908 5.732658 4.615546 3.417269 3.879725 2.149247 3.402642 4.965743 1.087163 2.479186 2.158075 4.303612 0.000000 8.463386 10.142675 8.196986 10.933779 10.869742 8.988285 7.164403 12.298747 12.262073 10.304518 8.677772 13.126384 12.891512 11.379965 12.891132 11.011559 12.703088 14.178133 13.957237 11.147690 13.455646 8.840679 10.454658 9.248080 6.561276 5.334646 3.905712 3.406905 3.406778 2.159811 4.306183 2.159916 4.306016 1.086796 2.489103 2.489288 0.000000 0.2657428 0.1077435 0.0817995 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 396 396 396 396 396 MxSgAt= 37 MxSgA2= 37. 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. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 396 396 396 396 397 MxSgAt= 37 MxSgA2= 37. 1 0.7540 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 Cu C C C C C H C C C H C C C H H C H H H H N N Br C C C C C C H C H C H H H 63 13 13 13 13 13 1 13 13 13 1 13 13 13 1 1 13 1 1 1 1 14 14 79 13 13 13 13 13 13 1 13 1 13 1 1 1 0.00005 -0.00244 -0.00191 -0.00157 0.00188 0.00251 0.00082 0.00038 0.00027 -0.00029 0.00030 0.00017 0.00021 -0.00037 0.00016 0.00003 0.00151 -0.00002 0.00007 0.00062 0.00015 0.10184 0.04855 -0.00001 0.14817 0.03474 0.00311 -0.00104 -0.00043 0.00010 0.00005 0.00035 0.00006 -0.00027 -0.00002 0.00001 0.00003 0.06421 -2.74460 -2.14973 -1.76490 2.11786 2.82430 3.66597 0.42538 0.30899 -0.32269 1.32496 0.19128 0.23674 -0.41856 0.72605 0.11730 1.69313 -0.09556 0.32058 2.77679 0.67747 32.90432 15.68614 -0.00626 166.57656 39.05078 3.49251 -1.16620 -0.47779 0.11552 0.20391 0.39536 0.27298 -0.30809 -0.08458 0.04268 0.14218 0.02291 -0.97934 -0.76708 -0.62976 0.75570 1.00778 1.30811 0.15179 0.11026 -0.11515 0.47278 0.06825 0.08447 -0.14935 0.25907 0.04186 0.60415 -0.03410 0.11439 0.99083 0.24174 11.74108 5.59721 -0.00223 59.43866 13.93429 1.24621 -0.41613 -0.17049 0.04122 0.07276 0.14108 0.09741 -0.10993 -0.03018 0.01523 0.05073 0.02142 -0.91550 -0.71707 -0.58871 0.70644 0.94208 1.22284 0.14189 0.10307 -0.10764 0.44196 0.06381 0.07897 -0.13962 0.24218 0.03913 0.56477 -0.03188 0.10693 0.92624 0.22598 10.97570 5.23233 -0.00209 55.56396 13.02594 1.16498 -0.38900 -0.15937 0.03853 0.06802 0.13188 0.09106 -0.10277 -0.02821 0.01424 0.04743 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 0.529133 -0.010375 -0.000595 -0.005884 -0.003494 -0.002864 -0.001914 -0.000515 -0.001421 -0.002168 -0.000852 0.000698 -0.000447 0.004536 -0.000539 -0.000684 -0.001395 0.000006 -0.000300 -0.001222 -0.000128 -0.078554 -0.002052 0.014424 0.093034 0.018376 0.004167 0.002140 0.001911 0.000421 0.001814 0.000403 0.000416 0.001168 0.000572 0.000250 0.000281 1.211734 0.009876 0.002516 0.006698 0.007359 0.004168 -0.000898 0.001665 0.002013 0.003541 0.000625 -0.000487 0.001178 -0.004444 0.001097 0.001224 -0.000664 -0.000052 0.000600 -0.002391 -0.000781 0.149858 -0.000054 0.009642 -0.044642 -0.010196 -0.000506 -0.002311 -0.003055 0.000479 -0.000679 0.000300 -0.000847 -0.001838 -0.000219 -0.000286 -0.000194 -1.740867 0.000500 -0.001921 -0.000814 -0.003865 -0.001304 0.002812 -0.001150 -0.000593 -0.001373 0.000227 -0.000211 -0.000731 -0.000093 -0.000558 -0.000540 0.002059 0.000046 -0.000300 0.003614 0.000909 -0.071303 0.002106 -0.024066 -0.048392 -0.008180 -0.003661 0.000171 0.001144 -0.000900 -0.001136 -0.000703 0.000431 0.000670 -0.000353 0.000036 -0.000087 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 0.371688 0.005220 -0.005900 0.007294 -0.000185 0.000168 -0.001802 0.003140 0.001133 0.000255 -0.000649 0.000573 0.001130 -0.000830 0.000402 -0.000089 0.001510 0.000648 0.000615 -0.001526 0.000230 -0.000388 0.045940 -0.034002 0.032255 0.025474 0.002379 0.001608 0.000940 -0.000034 0.000952 -0.000068 0.000459 0.001156 0.000290 0.000166 0.000148 2.133007 0.006754 0.010779 0.002664 -0.000471 -0.000678 0.004358 0.002258 0.000934 0.001605 0.000766 0.000810 -0.000213 0.008736 0.000071 0.000138 0.003554 0.000760 0.000311 0.004944 0.001438 -0.009676 0.045187 -0.002607 0.035237 0.028090 0.003480 0.000245 0.001736 0.000054 -0.000553 0.000700 0.001559 0.000303 -0.000050 0.000478 0.000128 -0.122139 0.006984 -0.007911 -0.001805 -0.000008 -0.004650 -0.004856 0.002072 0.001025 -0.001430 -0.001540 0.001589 0.000370 0.000009 0.000085 -0.000488 0.002747 0.000716 0.000561 -0.000983 0.000339 -0.059565 0.051381 0.001937 0.005530 0.025031 0.001544 0.000047 -0.000616 0.000068 -0.000200 0.000231 0.000389 -0.000003 -0.000019 0.000145 0.000028 -0.5168 0.0696 0.8533 -0.269 0.933 -0.2391 0.8127 0.3531 0.4634 -3.0427 1.1358 1.9069 -430.794 160.815 269.978 -153.718 57.383 96.335 -143.697 53.642 90.055 1 Cu 63 0.916 -0.0866 -0.3916 0.2775 -0.568 0.7748 0.2895 0.8184 0.4963 -0.0138 -0.0022 0.016 -1.846 -0.295 2.141 -0.659 -0.105 0.764 -0.616 -0.099 0.714 2 C 13 -0.6224 0.1608 0.766 0.5353 0.8014 0.2667 0.5711 -0.5761 0.5848 -0.0123 -0.0041 0.0164 -1.656 -0.545 2.2 -0.591 -0.194 0.785 -0.552 -0.182 0.734 3 C 13 0.8585 -0.4024 -0.318 0.3105 -0.0858 0.9467 0.4082 0.9114 -0.0513 -0.0103 2.0E-4 0.0101 -1.381 0.03 1.351 -0.493 0.011 0.482 -0.461 0.01 0.451 4 C 13 0.5636 0.0096 0.826 0.8259 0.0141 -0.5636 -0.017 0.9999 0.0 -0.0042 -0.0032 0.0074 -0.562 -0.426 0.988 -0.2 -0.152 0.353 -0.187 -0.142 0.33 5 C 13 0.3677 0.4476 0.8151 0.9286 -0.2236 -0.2962 0.0497 0.8659 -0.4978 -0.0042 -0.0027 0.0069 -0.559 -0.361 0.919 -0.199 -0.129 0.328 -0.186 -0.12 0.307 6 C 13 -0.6078 0.4787 0.6336 0.6769 0.7295 0.0982 0.4152 -0.4886 0.7674 -0.005 -0.0032 0.0083 -2.688 -1.72 4.408 -0.959 -0.614 1.573 -0.897 -0.574 1.47 7 H 1 0.7695 -0.2431 -0.5905 0.321 -0.6521 0.6868 0.5521 0.7181 0.4238 -0.0032 -0.0021 0.0053 -0.435 -0.277 0.711 -0.155 -0.099 0.254 -0.145 -0.092 0.237 8 C 13 0.8768 -0.1266 -0.4638 0.365 -0.4526 0.8136 0.3129 0.8827 0.3506 -0.0021 -7.0E-4 0.0028 -0.279 -0.1 0.379 -0.1 -0.036 0.135 -0.093 -0.033 0.126 9 C 13 0.7504 -0.1556 -0.6424 0.6603 0.2211 0.7177 -0.0304 0.9628 -0.2687 -0.0036 -3.0E-4 0.0039 -0.482 -0.045 0.528 -0.172 -0.016 0.188 -0.161 -0.015 0.176 10 C 13 0.7205 -0.2699 -0.6388 0.6244 0.6533 0.4283 -0.3017 0.7074 -0.6392 -0.0013 -0.001 0.0023 -0.687 -0.536 1.223 -0.245 -0.191 0.436 -0.229 -0.179 0.408 11 H 1 0.0531 0.7248 -0.6869 0.794 -0.4478 -0.4111 0.6055 0.5236 0.5993 -0.002 0.0 0.002 -0.262 -0.006 0.268 -0.093 -0.002 0.096 -0.087 -0.002 0.089 12 C 13 0.7138 -0.4145 0.5645 -0.5421 0.1833 0.82 0.4434 0.8914 0.0939 -0.0013 -5.0E-4 0.0018 -0.171 -0.068 0.239 -0.061 -0.024 0.085 -0.057 -0.023 0.08 13 C 13 -0.6028 -0.2047 0.7712 -0.0925 0.9779 0.1872 0.7925 -0.0415 0.6084 -0.0069 -0.0044 0.0113 -0.929 -0.586 1.515 -0.332 -0.209 0.54 -0.31 -0.195 0.505 14 C 13 0.8672 -0.1758 -0.466 0.4431 -0.155 0.883 0.2274 0.9722 0.0565 -7.0E-4 -5.0E-4 0.0012 -0.351 -0.287 0.638 -0.125 -0.102 0.228 -0.117 -0.096 0.213 15 H 1 0.746 -0.1254 -0.654 0.6633 0.2273 0.713 -0.0593 0.9657 -0.2527 -8.0E-4 -6.0E-4 0.0014 -0.422 -0.303 0.724 -0.15 -0.108 0.258 -0.141 -0.101 0.242 16 H 1 0.8214 0.1013 -0.5613 -0.3224 0.8942 -0.3105 0.4705 0.436 0.7672 -0.0036 -0.0022 0.0058 -0.488 -0.29 0.778 -0.174 -0.104 0.278 -0.163 -0.097 0.26 17 C 13 -0.4926 -0.3574 0.7935 -0.6515 0.756 -0.0639 0.577 0.5484 0.6052 -7.0E-4 -7.0E-4 0.0014 -0.399 -0.358 0.757 -0.143 -0.128 0.27 -0.133 -0.119 0.253 18 H 1 0.8817 -0.2643 -0.3909 0.2147 -0.513 0.8311 0.4202 0.8167 0.3955 -6.0E-4 -6.0E-4 0.0012 -0.332 -0.302 0.634 -0.118 -0.108 0.226 -0.111 -0.101 0.211 19 H 1 0.817 0.3635 -0.4476 -0.2238 0.9153 0.3349 0.5315 -0.1734 0.8291 -0.0046 -0.0024 0.007 -2.46 -1.269 3.729 -0.878 -0.453 1.33 -0.82 -0.423 1.244 20 H 1 0.8163 0.0221 -0.5772 -0.1027 0.9889 -0.1074 0.5684 0.1469 0.8095 -0.0011 -8.0E-4 0.002 -0.607 -0.449 1.056 -0.217 -0.16 0.377 -0.202 -0.15 0.352 21 H 1 0.5573 0.1989 0.8061 0.8302 -0.1431 -0.5387 0.0082 0.9695 -0.2448 -0.0927 -0.0722 0.1649 -3.575 -2.785 6.36 -1.276 -0.994 2.269 -1.192 -0.929 2.121 22 N 14 -0.1457 0.7677 -0.6241 0.8206 -0.2586 -0.5096 0.5526 0.5864 0.5923 -0.0505 -0.0446 0.0951 -1.949 -1.72 3.669 -0.696 -0.614 1.309 -0.65 -0.574 1.224 23 N 14 0.1424 0.0865 0.986 0.6675 0.7272 -0.1602 0.7309 -0.681 -0.0458 -0.0243 -0.022 0.0463 -3.256 -2.95 6.206 -1.162 -1.053 2.214 -1.086 -0.984 2.07 24 Br 79 -0.2803 0.3168 0.9061 -0.1191 0.9252 -0.3603 0.9525 0.2089 0.2216 -0.0574 -0.0509 0.1083 -7.697 -6.837 14.533 -2.746 -2.439 5.186 -2.567 -2.28 4.848 25 C 13 -0.0452 -0.6964 0.7163 0.6938 -0.5378 -0.479 0.7188 0.4753 0.5074 -0.0343 -0.0208 0.0551 -4.601 -2.786 7.387 -1.642 -0.994 2.636 -1.535 -0.929 2.464 26 C 13 -0.3133 -0.1535 0.9372 -0.3961 0.918 0.0179 0.8631 0.3656 0.3484 -0.0051 -0.0015 0.0066 -0.681 -0.202 0.883 -0.243 -0.072 0.315 -0.227 -0.067 0.295 27 C 13 -0.3081 0.9513 0.0102 -0.0902 -0.0399 0.9951 0.9471 0.3057 0.0981 -0.0028 1.0E-4 0.0027 -0.38 0.02 0.36 -0.136 0.007 0.129 -0.127 0.007 0.12 28 C 13 -0.2372 0.9468 0.2175 -0.5668 -0.3167 0.7606 0.789 0.0572 0.6117 -0.0034 1.0E-4 0.0033 -0.461 0.014 0.446 -0.164 0.005 0.159 -0.154 0.005 0.149 29 C 13 -0.0415 -0.0497 0.9979 0.916 0.3969 0.0579 -0.3989 0.9165 0.0291 -9.0E-4 4.0E-4 5.0E-4 -0.122 0.055 0.067 -0.043 0.02 0.024 -0.041 0.018 0.022 30 C 13 0.1462 0.1024 0.984 -0.3287 0.9431 -0.0493 0.933 0.3163 -0.1715 -0.0012 -0.001 0.0022 -0.661 -0.534 1.195 -0.236 -0.19 0.426 -0.22 -0.178 0.398 31 H 1 -0.4261 -0.1696 0.8886 -0.159 0.981 0.111 0.8906 0.094 0.445 -0.0011 3.0E-4 7.0E-4 -0.145 0.045 0.1 -0.052 0.016 0.036 -0.048 0.015 0.033 32 C 13 0.7187 -0.2598 -0.645 0.0515 0.9449 -0.3233 0.6935 0.1991 0.6924 -0.0011 -0.001 0.0021 -0.613 -0.51 1.123 -0.219 -0.182 0.401 -0.204 -0.17 0.374 33 H 1 -0.3244 0.9453 0.0348 -0.2561 -0.1232 0.9588 0.9106 0.3021 0.282 -0.0022 6.0E-4 0.0016 -0.3 0.079 0.221 -0.107 0.028 0.079 -0.1 0.026 0.074 34 C 13 0.0293 0.0775 0.9966 -0.3138 0.9473 -0.0644 0.949 0.3109 -0.052 -4.0E-4 -3.0E-4 7.0E-4 -0.19 -0.167 0.357 -0.068 -0.06 0.127 -0.063 -0.056 0.119 35 H 1 -0.4537 -0.4931 0.7423 -0.466 0.8413 0.2741 0.7596 0.2216 0.6114 -4.0E-4 -3.0E-4 7.0E-4 -0.188 -0.176 0.364 -0.067 -0.063 0.13 -0.063 -0.059 0.122 36 H 1 -1.20596129e+00 -5.91264271e+00 -1.14137849e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 29 6 6 6 6 6 1 6 6 6 1 6 6 6 1 1 6 1 1 1 1 7 7 35 6 6 6 6 6 6 1 6 1 6 1 1 1 0.012871687 0.001274085 -0.000760309 0.000789122 -0.000382819 0.001067985 -0.000117905 0.000737327 -0.001151435 -0.000825574 0.000471330 -0.001100447 0.000038686 -0.000314198 -0.000141242 0.000256901 -0.000033822 0.000115647 0.000192931 0.000665365 -0.000281828 0.000085821 -0.000210464 -0.000044396 0.000017064 -0.000082419 0.000043361 -0.000087204 0.000023164 -0.000016127 0.000033695 -0.000120130 0.000034702 -0.000014472 -0.000044376 0.000002367 -0.000041238 -0.000018549 -0.000057215 -0.000078639 -0.001197459 0.000205924 -0.000013342 -0.000079239 -0.000013333 -0.000001182 -0.000040652 0.000011561 0.000017575 0.000140682 -0.000248537 -0.000056026 -0.000044810 -0.000009066 -0.000028062 -0.000075584 -0.000017483 0.000005957 0.000181571 0.000226373 -0.000091229 -0.000087711 -0.000098810 -0.002342742 -0.003939695 0.000714034 -0.002014796 -0.000364623 0.000661803 -0.002232836 0.003809429 0.000344482 -0.051210831 -0.014230707 -0.014224844 0.096569130 0.030835617 0.031883969 -0.059397120 -0.019445984 -0.019911443 0.004007412 0.001723832 -0.014700053 -0.003958486 -0.002214405 0.014576779 0.005081091 0.001964579 -0.005922669 0.001022836 0.000235886 0.009260767 0.000865030 -0.000066972 0.008294923 0.005472598 0.002339937 -0.006930955 0.011062387 0.003587928 0.003293756 -0.006092065 -0.002178664 0.005397984 -0.002279888 -0.000409793 -0.008126648 -0.007506285 -0.002407656 -0.002379578 0.096569130 0.013414491 (Enter /aplic/Gaussian/g09d01_prebuilt/g09/l716.exe) 0.7541 0.7544 0.7541 0.7542 0.7545 0.7542 0.7542 0.7542 0.7542 0.7543 0.7543 0.7543 0.7543 0.7543 0.7543 0.7543 0.7543 0.7543 open 1 1 1 -1090.28616797422 -1090.28616895208 -0.000000977857 -1090.28616896796 -0.000000015885 -1090.28616896823 -0.000000000273 -1090.28616896900 -0.000000000760 -1090.28616896913 -0.000000000140 -1090.28616896917 -0.000000000031 -1090.28616896925 -0.000000000088 -1090.28616896924 0.000000000016 -1090.28616896928 -0.000000000045 -1090.28616897 10 0.7543 1.007268899967e+03 -6.446553186063e+03 2.400078961685e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 521252 IEndB= 521252 NGot= 805306368 MDV= 804966999 LenX= 804966999 LenY= 804801722 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. 0.7543 (Enter /aplic/Gaussian/g09d01_prebuilt/g09/l716.exe) 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 Cu C C C C C H C C C H C C C H H C H H H H N N Br C C C C C C H C H C H H H 63 13 13 13 13 13 1 13 13 13 1 13 13 13 1 1 13 1 1 1 1 14 14 79 13 13 13 13 13 13 1 13 1 13 1 1 1 0.00006 -0.00241 -0.00232 -0.00164 0.00211 0.00265 0.00085 0.00051 0.00030 -0.00054 0.00029 -0.00008 0.00022 -0.00067 0.00017 0.00005 0.00166 0.00001 0.00008 0.00065 0.00014 0.10635 0.05215 -0.00001 0.14510 0.03370 0.00334 -0.00148 -0.00099 0.00016 0.00006 0.00034 0.00006 -0.00041 -0.00003 -0.00001 0.00005 0.07054 -2.71147 -2.60996 -1.84304 2.37443 2.97570 3.81213 0.57773 0.34093 -0.60685 1.28554 -0.09339 0.24994 -0.75320 0.77437 0.24234 1.87100 0.02660 0.34221 2.92067 0.60892 34.36057 16.85130 -0.00753 163.12161 37.88908 3.75080 -1.66064 -1.11566 0.17657 0.26860 0.37981 0.28045 -0.45671 -0.14770 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1.78118 1.79588 1.81021 1.81929 1.82734 1.83101 1.83927 1.85145 1.88628 1.89693 1.91578 1.91729 1.93612 1.93833 1.94221 1.94952 1.96021 1.97189 1.97357 1.98792 1.99465 2.00748 2.01935 2.03707 2.07089 2.07438 2.08054 2.10939 2.13083 2.15683 2.15897 2.16511 2.16706 2.17113 2.17910 2.18219 2.19496 2.19541 2.22383 2.23191 2.25439 2.27164 2.27535 2.27742 2.30286 2.30892 2.31387 2.32166 2.32188 2.33909 2.37328 2.39087 2.46948 2.50051 2.50981 2.54786 2.58760 2.59303 2.59920 2.60399 2.61156 2.61881 2.62406 2.64972 2.66100 2.66346 2.67424 2.68907 2.70092 2.71729 2.73613 2.74898 2.75933 2.78912 2.79822 2.80324 2.82671 2.83422 2.85248 2.86054 2.88780 2.90591 2.91058 2.97665 3.01899 3.07949 3.10414 3.17147 3.32046 3.33669 3.40988 3.48452 3.49954 3.59529 7.43498 57.39142 57.54699 57.63417 78.38305 -1.48589434e+00 -6.05956110e+00 -7.66052706e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -3.7768 -15.4019 -1.9471 15.9773 -140.0281 -138.9207 -122.8472 11.5933 25.0767 24.7755 -6.0961 -4.9887 11.0848 11.5933 25.0767 24.7755 -388.2289 -114.6880 579.4905 -162.8693 32.0160 186.5594 -225.2652 -24.9256 230.8594 -56.6823 -7861.9194 -5165.2404 -4245.0506 -1363.8431 -949.5469 -1658.8551 -437.1089 -602.7198 -497.9099 -2222.3966 -1790.1116 -1696.8594 -102.6857 -234.1143 -347.6328 0 -1090.286169 0.754267 0. 0.750014 5.297E-9 3.568E-6 -4.5323205,-3.7089726,8.2412931,8.619312,18.643888,18.4199704 C01 [X(C20H13Br1Cu1N2)] -1.4858943 -6.0595611 -0.7660527 -0.000003725 -0.000010234 0.000009382 0.000001524 -0.000000717 -0.000001976 0.000001823 -0.000000259 -0.000001954 0.000000716 -0.000002610 0.000001680 0.000003740 -0.000002463 -0.000002368 0.000004452 -0.000002376 -0.000002845 0.000001481 -0.000000878 -0.000001036 0.000002513 -0.000002290 0.000000344 0.000005418 -0.000003330 -0.000002335 0.000005754 -0.000001762 -0.000003353 0.000005364 -0.000002024 -0.000003493 -0.000000111 -0.000001996 0.000000246 0.000003797 -0.000003253 -0.000002057 -0.000002680 -0.000002181 0.000004503 0.000006923 -0.000003486 -0.000004334 0.000007213 -0.000002825 -0.000004537 -0.000002520 -0.000002979 0.000002223 0.000001185 -0.000002869 0.000000150 0.000004751 -0.000003363 -0.000002363 -0.000003202 -0.000001393 0.000002722 -0.000002714 -0.000001777 0.000002944 0.000004251 -0.000002563 -0.000002694 0.000001653 0.000002468 -0.000003614 -0.000005253 0.000001142 0.000004313 -0.000003225 0.000005999 0.000000896 -0.000004040 -0.000003038 -0.000000004 -0.000000524 0.000006291 0.000001397 -0.000003309 0.000004396 0.000002993 -0.000001957 0.000003311 0.000000292 -0.000005862 0.000006228 0.000000447 -0.000004599 0.000006528 0.000000547 -0.000003127 0.000002420 -0.000000667 -0.000001639 -0.000000252 0.000001421 -0.000002044 0.000005970 0.000002096 -0.000005417 0.000008284 0.000000154 -0.000002786 0.000001574 0.000000757 -0.000003827 0.000006304 0.000000125 411.6773999999998 AuxInfo=1/1/N:6,17,10,12,9,13,3,14,5,8,2,4,22,23;25,26,34,30,32,28,29,27;24;1/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14);(4,5)(6,7);;/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13-1,14-1;1.1,2.2,3.3,4.3,5.3,6.3,7.3,8.3;;/rA:37nCuC3C3C3C3C3HC3C3C3HC3C3C3HHC3HHHHNNBrC2C2C3C3C3C3HC3HC3HHH/rB:;;s2;s2;s3;s3;s4;s5;s5s6;s6;s8;s8s9;;s9;s10;s12s14;s12;s13;s14;s17;s1s2s3;s1s4s14;s1;s1;s25;s26;s27;s27;s28;s28;s29;s29;s30s32;s30;s32;s34;/rC:.2838,.5117,-1.9617;-.3887,-2.34,-1.7492;1.2528,-1.8649,-.1877;-1.2238,-1.842,-2.8061;-.4608,-3.699,-1.3655;1.2471,-3.1969,.2702;1.9147,-1.1101,.2251;-2.1119,-2.7195,-3.4701;-1.3781,-4.5653,-2.0512;.3935,-4.1122,-.3169;1.9149,-3.4865,1.0744;-2.895,-2.1735,-4.5125;-2.1678,-4.0955,-3.0605;-1.861,-.0369,-4.1054;-1.4295,-5.6078,-1.7504;.3729,-5.1464,.0157;-2.7642,-.8357,-4.8313;-3.5909,-2.8102,-5.0519;-2.8562,-4.7595,-3.5754;-1.7465,1.0226,-4.3052;-3.3484,-.3856,-5.6265;.4538,-1.4561,-1.1646;-1.1124,-.5246,-3.121;-.8634,2.6917,-2.1823;1.9319,1.1429,-1.2459;3.0066,1.4949,-.7705;4.2667,1.8934,-.2273;5.3264,2.2841,-1.0723;4.4819,1.8988,1.1668;6.556,2.6642,-.5383;5.1691,2.287,-2.1469;5.7139,2.2819,1.6932;3.6702,1.6055,1.8266;6.7569,2.6651,.8451;7.3607,2.9636,-1.2052;5.8602,2.283,2.7705;7.7165,2.9642,1.2583;/R:/0/N:34,30,32,6,17,28,29,10,12,9,13,26,25,3,14,27,5,8,2,4,24,1,22,23/E:(2,3)(4,5)(6,7)(8,9)(10,11)(14,15)(17,18)(19,20)(23,24)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.2,13.2,14.3,15.3,16.3,17.3,18.3,19.3,20.3,22.4 Gaussian 09 GINC-G4NODEC4 IZAMORA Title ES64L-G09RevD.01 UB3LYP Gen Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk UB3LYP/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 0 411.6773999999998 AuxInfo=1/1/N:6,17,10,12,9,13,3,14,5,8,2,4,22,23;25,26,34,30,32,28,29,27;24;1/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14);(4,5)(6,7);;/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13-1,14-1;1.1,2.2,3.3,4.3,5.3,6.3,7.3,8.3;;/rA:37nCuC3C3C3C3C3HC3C3C3HC3C3C3HHC3HHHHNNBrC2C2C3C3C3C3HC3HC3HHH/rB:;;s2;s2;s3;s3;s4;s5;s5s6;s6;s8;s8s9;;s9;s10;s12s14;s12;s13;s14;s17;s1s2s3;s1s4s14;s1;s1;s25;s26;s27;s27;s28;s28;s29;s29;s30s32;s30;s32;s34;/rC:.2838,.5117,-1.9617;-.3887,-2.34,-1.7492;1.2528,-1.8649,-.1877;-1.2238,-1.842,-2.806;-.4608,-3.699,-1.3655;1.2471,-3.1969,.2702;1.9147,-1.1101,.2251;-2.1119,-2.7195,-3.4701;-1.3781,-4.5653,-2.0512;.3935,-4.1122,-.3169;1.9149,-3.4865,1.0744;-2.895,-2.1735,-4.5125;-2.1678,-4.0955,-3.0605;-1.861,-.0369,-4.1054;-1.4295,-5.6078,-1.7504;.3729,-5.1464,.0157;-2.7642,-.8357,-4.8313;-3.5909,-2.8102,-5.0519;-2.8562,-4.7595,-3.5754;-1.7465,1.0226,-4.3052;-3.3484,-.3856,-5.6265;.4538,-1.4561,-1.1646;-1.1124,-.5246,-3.121;-.8634,2.6917,-2.1823;1.9319,1.1429,-1.2459;3.0066,1.4949,-.7705;4.2667,1.8934,-.2273;5.3264,2.2841,-1.0723;4.4819,1.8988,1.1668;6.556,2.6642,-.5383;5.1691,2.287,-2.1469;5.7139,2.2819,1.6932;3.6702,1.6055,1.8266;6.7569,2.6651,.8451;7.3607,2.9636,-1.2052;5.8602,2.283,2.7705;7.7165,2.9642,1.2583;/R:/0/N:34,30,32,6,17,28,29,10,12,9,13,26,25,3,14,27,5,8,2,4,24,1,22,23/E:(2,3)(4,5)(6,7)(8,9)(10,11)(14,15)(17,18)(19,20)(23,24)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.2,13.2,14.3,15.3,16.3,17.3,18.3,19.3,20.3,22.4 Title 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 63 12 12 12 12 12 1 12 12 12 1 12 12 12 1 1 12 1 1 1 1 14 14 79 12 12 12 12 12 12 1 12 1 12 1 1 1 62.9295992 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 14.0030740 14.0030740 78.9183361 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 3 0 0 0 0 0 1 0 0 0 1 0 0 0 1 1 0 1 1 1 1 2 2 3 0 0 0 0 0 0 1 0 1 0 1 1 1 -17.6900000 -3.6000000 -3.6000000 -3.6000000 -3.6000000 -3.6000000 -1.0000000 -3.6000000 -3.6000000 -3.6000000 -1.0000000 -3.6000000 -3.6000000 -3.6000000 -1.0000000 -1.0000000 -3.6000000 -1.0000000 -1.0000000 -1.0000000 -1.0000000 -3.6000000 -1.0000000 -3.6000000 -1.0000000 -1.0000000 -1.0000000 (Enter /aplic/Gaussian/g09d01_prebuilt/g09/l101.exe) Structure from the checkpoint file: "/scratch/3478974.1.iqtc08.q/Gau-30925.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 1 1 1 1 2 2 2 3 3 3 4 4 5 5 6 6 8 8 9 9 10 12 12 13 14 14 14 17 25 26 27 27 28 28 29 29 30 30 32 32 34 22 23 24 25 4 5 22 6 7 22 8 23 9 10 10 11 12 13 13 15 16 17 18 19 17 20 23 21 26 27 28 29 30 31 32 33 34 35 34 36 37 2.1299 2.0898 2.4733 1.9045 1.4361 1.4139 1.3538 1.4085 1.0854 1.3267 1.4141 1.3591 1.436 1.4143 1.3824 1.0847 1.4135 1.4368 1.3649 1.0862 1.0866 1.3814 1.0866 1.0863 1.4075 1.0842 1.3293 1.0846 1.2267 1.4289 1.4105 1.4106 1.3934 1.086 1.3934 1.0864 1.3979 1.0871 1.3979 1.0872 1.0868 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 22 22 22 23 23 24 4 4 5 6 6 7 2 2 8 2 2 9 3 3 10 4 4 12 5 5 13 5 5 6 8 8 17 8 8 9 17 17 20 12 12 14 1 1 2 1 1 4 26 26 28 27 27 30 27 27 32 28 28 34 29 29 34 30 30 32 1 1 1 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 8 8 8 9 9 9 10 10 10 12 12 12 13 13 13 14 14 14 17 17 17 22 22 22 23 23 23 27 27 27 28 28 28 29 29 29 30 30 30 32 32 32 34 34 34 23 24 25 24 25 25 5 22 22 7 22 22 8 23 23 9 10 10 10 11 11 12 13 13 13 15 15 6 16 16 17 18 18 9 19 19 20 23 23 14 21 21 2 3 3 4 14 14 28 29 29 30 31 31 32 33 33 34 35 35 34 36 36 32 37 37 78.6271 152.2204 95.5397 94.4556 161.996 98.2057 120.2195 116.9501 122.8292 122.4421 121.8939 115.661 119.7112 117.3243 122.9644 118.8726 116.8186 124.3086 119.3765 119.4046 121.2185 117.0386 119.0027 123.9584 120.9976 118.4891 120.5131 119.6339 119.5755 120.7904 119.4585 119.6409 120.9006 121.1937 118.359 120.4473 121.8251 122.348 115.8182 119.4303 121.3427 119.2259 113.0778 127.4691 119.4453 114.0065 127.2352 118.755 120.7967 120.7511 118.4515 120.5923 118.9951 120.4123 120.6169 119.0242 120.3578 120.4121 119.5537 120.034 120.3849 119.5813 120.0338 119.5422 120.2219 120.2357 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A67 A68 A69 A70 1 25 1 25 25 26 25 26 26 27 26 27 6 11 6 11 -1 -1 -2 -2 177.374 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 179.7753 179.3035 179.2957 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 23 23 24 24 25 25 22 22 24 24 25 25 22 22 23 23 24 24 5 5 22 22 4 4 22 22 4 4 5 5 7 7 22 22 6 6 7 7 2 2 23 23 2 2 8 8 2 2 10 10 2 2 9 9 3 3 11 11 4 4 13 13 4 4 12 12 5 5 15 15 8 8 18 18 20 20 23 23 17 17 20 20 26 26 29 29 26 26 28 28 27 27 31 31 27 27 33 33 28 28 35 35 29 29 36 36 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 8 8 8 8 8 8 8 8 9 9 9 9 12 12 12 12 14 14 14 14 14 14 14 14 27 27 27 27 27 27 27 27 28 28 28 28 29 29 29 29 30 30 30 30 32 32 32 32 22 22 22 22 22 22 23 23 23 23 23 23 27 27 27 27 27 27 4 4 4 4 5 5 5 5 22 22 22 22 6 6 6 6 22 22 22 22 8 8 8 8 23 23 23 23 9 9 9 9 10 10 10 10 10 10 10 10 12 12 12 12 13 13 13 13 13 13 13 13 17 17 17 17 17 17 17 17 23 23 23 23 28 28 28 28 29 29 29 29 30 30 30 30 32 32 32 32 34 34 34 34 34 34 34 34 2 3 2 3 2 3 4 14 4 14 4 14 28 29 28 29 28 29 8 23 8 23 9 10 9 10 1 3 1 3 10 11 10 11 1 2 1 2 12 13 12 13 1 14 1 14 13 15 13 15 6 16 6 16 5 16 5 16 17 18 17 18 9 19 9 19 8 19 8 19 14 21 14 21 12 21 12 21 1 4 1 4 30 31 30 31 32 33 32 33 34 35 34 35 34 36 34 36 32 37 32 37 30 37 30 37 -1.0447 179.9854 76.7269 -102.243 -163.8153 17.2148 0.6353 -178.6925 -152.1788 28.4934 73.1581 -106.1697 116.7256 -61.2108 50.8002 -127.1361 -87.4768 94.5868 -0.521 179.5889 179.0995 -0.7907 0.1109 -179.9986 -179.4865 0.404 1.2985 -179.6404 -179.0918 -0.0306 -178.8847 0.8932 0.4603 -179.7618 178.5004 -0.4114 -2.1129 178.9754 -179.2268 0.5969 0.6569 -179.5193 -0.1568 179.2327 179.9569 -0.6536 0.2213 -179.9086 -179.6604 0.2097 -0.3414 179.839 179.5425 -0.2771 -0.0621 179.7553 -179.8358 -0.0184 -0.059 179.9429 -179.8731 0.1288 -0.2726 179.7891 179.5381 -0.4002 -0.1414 179.7956 179.9911 -0.0718 -0.5013 179.8843 179.4968 -0.1176 -178.3552 1.2675 0.5309 -179.8464 179.3452 0.0456 -1.7062 178.9942 -179.613 0.5586 0.0746 -179.7537 179.6928 -0.6859 0.005 179.6263 -0.0659 -179.9115 179.76 -0.0856 -0.0941 179.7946 -179.7102 0.1785 -0.0234 -179.8705 179.8214 -0.0257 0.1032 179.9502 -179.785 0.0621 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00053 0.00268 0.00484 0.00706 0.00883 0.00934 0.01203 0.01477 0.01615 0.01681 0.01704 0.01730 0.01767 0.01827 0.01899 0.02049 0.02110 0.02162 0.02174 0.02207 0.02291 0.02352 0.02375 0.02446 0.02464 0.02574 0.02612 0.02665 0.02710 0.02722 0.02777 0.02836 0.02966 0.03032 0.03266 0.03709 0.05057 0.05478 0.07000 0.07357 0.08776 0.11069 0.11180 0.11264 0.11649 0.11684 0.12035 0.12235 0.12413 0.12450 0.12679 0.12839 0.12952 0.13123 0.13511 0.13907 0.16776 0.16982 0.19021 0.19316 0.19403 0.19432 0.19541 0.20012 0.20252 0.20375 0.20623 0.20931 0.25833 0.27645 0.27811 0.29223 0.31521 0.33981 0.35399 0.35828 0.36117 0.36153 0.36187 0.36247 0.36280 0.36362 0.36404 0.36639 0.36775 0.36814 0.36852 0.36906 0.38134 0.38231 0.40100 0.41779 0.41839 0.43209 0.43916 0.44440 0.46251 0.47097 0.50117 0.50170 0.51151 0.52087 0.54718 0.55229 0.98598 Angle between quadratic step and forces= 72.29 degrees. 1 2 0.00115335 0.00000084 0.00000046 0.00000001 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 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 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 4.02489 3.94907 4.67391 3.59894 2.71386 2.67190 2.55823 2.66175 2.05119 2.50702 2.67220 2.56841 2.71366 2.67264 2.61235 2.04972 2.67110 2.71508 2.57936 2.05268 2.05332 2.61052 2.05330 2.05283 2.65975 2.04886 2.51210 2.04958 2.31821 2.70032 2.66555 2.66564 2.63311 2.05233 2.63321 2.05294 2.64171 2.05441 2.64162 2.05444 2.05375 1.37230 2.65675 1.66748 1.64856 2.82736 1.71401 2.09823 2.04116 2.14377 2.13702 2.12745 2.01867 2.08935 2.04770 2.14613 2.07472 2.03887 2.16960 2.08351 2.08400 2.11566 2.04271 2.07699 2.16348 2.11181 2.06803 2.10335 2.08801 2.08699 2.10819 2.08494 2.08813 2.11011 2.11523 2.06575 2.10220 2.12625 2.13538 2.02141 2.08445 2.11783 2.08089 1.97358 2.22476 2.08471 1.98979 2.22067 2.07267 2.10830 2.10750 2.06737 2.10473 2.07686 2.10159 2.10516 2.07736 2.10064 2.10159 2.08661 2.09499 2.10111 2.08709 2.09498 2.08641 2.09827 2.09851 3.09576 3.13767 3.12944 3.12930 -0.01823 3.14134 1.33914 -1.78448 -2.85912 0.30046 0.01109 -3.11877 -2.65602 0.49730 1.27685 -1.85301 2.03725 -1.06833 0.88663 -2.21894 -1.52676 1.65085 -0.00909 3.13442 3.12588 -0.01380 0.00194 -3.14157 -3.13263 0.00705 0.02266 -3.13532 -3.12574 -0.00053 -3.12213 0.01559 0.00803 -3.13744 3.11542 -0.00718 -0.03688 3.12371 -3.12810 0.01042 0.01147 -3.13320 -0.00274 3.12820 3.14084 -0.01141 0.00386 -3.14000 -3.13566 0.00366 -0.00596 3.13878 3.13361 -0.00484 -0.00108 3.13732 -3.13873 -0.00032 -0.00103 3.14060 -3.13938 0.00225 -0.00476 3.13791 3.13353 -0.00698 -0.00247 3.13803 3.14144 -0.00125 -0.00875 3.13957 3.13281 -0.00205 -3.11289 0.02212 0.00927 -3.13891 3.13016 0.00080 -0.02978 3.12404 -3.13484 0.00975 0.00130 -3.13729 3.13623 -0.01197 0.00009 3.13507 -0.00115 -3.14005 3.13740 -0.00149 -0.00164 3.13801 -3.13654 0.00311 -0.00041 -3.13933 3.13848 -0.00045 0.00180 3.14072 -3.13784 0.00108 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00015 0.00004 0.00014 0.00002 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 0.00031 0.00006 -0.00003 0.00013 -0.00016 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00003 0.00001 -0.00004 0.00005 -0.00001 0.00003 -0.00002 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00002 0.00001 -0.00001 0.00000 0.00001 0.00018 0.00013 0.00006 0.00016 -0.00015 -0.00002 -0.00036 -0.00023 -0.00026 -0.00013 0.00016 -0.00003 -0.00016 -0.00035 0.00028 0.00009 -0.00156 -0.00189 -0.00197 -0.00229 -0.00127 -0.00160 0.00002 0.00003 0.00002 0.00003 0.00000 -0.00001 -0.00001 -0.00001 0.00011 0.00000 0.00012 0.00000 -0.00003 -0.00002 -0.00002 -0.00001 -0.00012 0.00002 -0.00011 0.00003 -0.00002 -0.00002 -0.00003 -0.00003 -0.00016 0.00001 -0.00015 0.00002 -0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00002 0.00001 0.00001 0.00001 0.00000 0.00001 0.00001 0.00002 0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00001 0.00001 -0.00002 -0.00001 -0.00001 -0.00001 0.00020 0.00000 0.00020 0.00000 -0.00012 -0.00007 -0.00004 0.00001 0.00010 0.00010 0.00002 0.00002 0.00002 0.00002 -0.00002 -0.00002 0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00003 -0.00002 -0.00002 -0.00001 -0.00015 0.00004 0.00014 0.00002 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 0.00031 0.00006 -0.00003 0.00013 -0.00016 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00003 0.00001 -0.00004 0.00005 -0.00001 0.00003 -0.00002 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00002 0.00001 -0.00001 0.00000 0.00001 0.00018 0.00013 0.00006 0.00016 -0.00015 -0.00002 -0.00036 -0.00023 -0.00026 -0.00013 0.00016 -0.00003 -0.00016 -0.00035 0.00028 0.00009 -0.00156 -0.00189 -0.00197 -0.00229 -0.00127 -0.00160 0.00002 0.00003 0.00002 0.00003 0.00000 -0.00001 -0.00001 -0.00001 0.00011 0.00000 0.00012 0.00000 -0.00003 -0.00002 -0.00002 -0.00001 -0.00012 0.00002 -0.00011 0.00003 -0.00002 -0.00002 -0.00003 -0.00003 -0.00016 0.00001 -0.00015 0.00002 -0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00002 0.00001 0.00001 0.00001 0.00000 0.00001 0.00001 0.00002 0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00001 0.00001 -0.00002 -0.00001 -0.00001 -0.00001 0.00020 0.00000 0.00020 0.00000 -0.00012 -0.00007 -0.00004 0.00001 0.00010 0.00011 0.00002 0.00002 0.00002 0.00002 -0.00002 -0.00002 0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00003 -0.00002 -0.00002 -0.00001 4.02474 3.94912 4.67405 3.59895 2.71385 2.67190 2.55823 2.66175 2.05119 2.50702 2.67220 2.56841 2.71366 2.67264 2.61234 2.04972 2.67111 2.71508 2.57936 2.05268 2.05332 2.61052 2.05330 2.05283 2.65975 2.04886 2.51210 2.04958 2.31821 2.70032 2.66555 2.66564 2.63311 2.05233 2.63321 2.05294 2.64171 2.05441 2.64162 2.05444 2.05374 1.37232 2.65705 1.66754 1.64853 2.82749 1.71385 2.09823 2.04117 2.14377 2.13703 2.12744 2.01866 2.08935 2.04769 2.14614 2.07472 2.03887 2.16960 2.08351 2.08400 2.11566 2.04271 2.07699 2.16348 2.11180 2.06803 2.10335 2.08801 2.08698 2.10819 2.08494 2.08813 2.11011 2.11523 2.06575 2.10220 2.12625 2.13538 2.02141 2.08445 2.11783 2.08088 1.97360 2.22473 2.08472 1.98975 2.22072 2.07266 2.10833 2.10748 2.06736 2.10474 2.07686 2.10158 2.10517 2.07737 2.10064 2.10159 2.08660 2.09499 2.10112 2.08707 2.09499 2.08639 2.09827 2.09852 3.09594 3.13780 3.12949 3.12946 -0.01838 3.14131 1.33878 -1.78471 -2.85937 0.30032 0.01125 -3.11880 -2.65618 0.49695 1.27713 -1.85292 2.03568 -1.07022 0.88467 -2.22124 -1.52803 1.64926 -0.00907 3.13444 3.12590 -0.01377 0.00193 -3.14158 -3.13264 0.00704 0.02278 -3.13532 -3.12562 -0.00053 -3.12216 0.01556 0.00801 -3.13745 3.11530 -0.00716 -0.03698 3.12374 -3.12812 0.01040 0.01144 -3.13323 -0.00290 3.12822 3.14069 -0.01139 0.00385 -3.14001 -3.13567 0.00366 -0.00595 3.13879 3.13361 -0.00484 -0.00108 3.13733 -3.13873 -0.00032 -0.00101 3.14061 -3.13936 0.00226 -0.00475 3.13792 3.13354 -0.00697 -0.00246 3.13803 3.14145 -0.00125 -0.00875 3.13957 3.13282 -0.00205 -3.11290 0.02211 0.00925 -3.13892 3.13036 0.00079 -0.02958 3.12404 -3.13496 0.00968 0.00126 -3.13729 3.13634 -0.01187 0.00011 3.13509 -0.00113 -3.14002 3.13738 -0.00152 -0.00163 3.13801 -3.13653 0.00311 -0.00040 -3.13933 3.13849 -0.00045 0.00177 3.14070 -3.13786 0.00108 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000004 0.000001 0.007480 0.001153 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -7.357921e-09 Optimization completed on the basis of negligible forces. -- 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 1 1 1 1 2 2 2 3 3 3 4 4 5 5 6 6 8 8 9 9 10 12 12 13 14 14 14 17 25 26 27 27 28 28 29 29 30 30 32 32 34 22 23 24 25 4 5 22 6 7 22 8 23 9 10 10 11 12 13 13 15 16 17 18 19 17 20 23 21 26 27 28 29 30 31 32 33 34 35 34 36 37 2.1299 2.0898 2.4733 1.9045 1.4361 1.4139 1.3538 1.4085 1.0854 1.3267 1.4141 1.3591 1.436 1.4143 1.3824 1.0847 1.4135 1.4368 1.3649 1.0862 1.0866 1.3814 1.0866 1.0863 1.4075 1.0842 1.3293 1.0846 1.2267 1.4289 1.4105 1.4106 1.3934 1.086 1.3934 1.0864 1.3979 1.0871 1.3979 1.0872 1.0868 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 22 22 22 23 23 24 4 4 5 6 6 7 2 2 8 2 2 9 3 3 10 4 4 12 5 5 13 5 5 6 8 8 17 8 8 9 17 17 20 12 12 14 1 1 2 1 1 4 26 26 28 27 27 30 27 27 32 28 28 34 29 29 34 30 30 32 1 1 1 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 8 8 8 9 9 9 10 10 10 12 12 12 13 13 13 14 14 14 17 17 17 22 22 22 23 23 23 27 27 27 28 28 28 29 29 29 30 30 30 32 32 32 34 34 34 23 24 25 24 25 25 5 22 22 7 22 22 8 23 23 9 10 10 10 11 11 12 13 13 13 15 15 6 16 16 17 18 18 9 19 19 20 23 23 14 21 21 2 3 3 4 14 14 28 29 29 30 31 31 32 33 33 34 35 35 34 36 36 32 37 37 78.6271 152.2204 95.5397 94.4556 161.996 98.2057 120.2195 116.9501 122.8292 122.4421 121.8939 115.661 119.7112 117.3243 122.9644 118.8726 116.8186 124.3086 119.3765 119.4046 121.2185 117.0386 119.0027 123.9584 120.9976 118.4891 120.5131 119.6339 119.5755 120.7904 119.4585 119.6409 120.9006 121.1937 118.359 120.4473 121.8251 122.348 115.8182 119.4303 121.3427 119.2259 113.0778 127.4691 119.4453 114.0065 127.2352 118.755 120.7967 120.7511 118.4515 120.5923 118.9951 120.4123 120.6169 119.0242 120.3578 120.4121 119.5537 120.034 120.3849 119.5813 120.0338 119.5422 120.2219 120.2357 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A67 A68 A69 1 25 1 25 26 25 26 27 26 6 11 6 -1 -1 -2 177.374 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 179.7753 179.3035 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 23 23 24 24 25 25 22 22 24 24 25 25 22 22 23 23 24 24 5 5 22 22 4 4 22 22 4 4 5 5 7 7 22 22 6 6 7 7 2 2 23 23 2 2 8 8 2 2 10 10 2 2 9 9 3 3 11 11 4 4 13 13 4 4 12 12 5 5 15 15 8 8 18 18 20 20 23 23 17 17 20 20 26 26 29 29 26 26 28 28 27 27 31 31 27 27 33 33 28 28 35 35 29 29 36 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 8 8 8 8 8 8 8 8 9 9 9 9 12 12 12 12 14 14 14 14 14 14 14 14 27 27 27 27 27 27 27 27 28 28 28 28 29 29 29 29 30 30 30 30 32 32 32 22 22 22 22 22 22 23 23 23 23 23 23 27 27 27 27 27 27 4 4 4 4 5 5 5 5 22 22 22 22 6 6 6 6 22 22 22 22 8 8 8 8 23 23 23 23 9 9 9 9 10 10 10 10 10 10 10 10 12 12 12 12 13 13 13 13 13 13 13 13 17 17 17 17 17 17 17 17 23 23 23 23 28 28 28 28 29 29 29 29 30 30 30 30 32 32 32 32 34 34 34 34 34 34 34 2 3 2 3 2 3 4 14 4 14 4 14 28 29 28 29 28 29 8 23 8 23 9 10 9 10 1 3 1 3 10 11 10 11 1 2 1 2 12 13 12 13 1 14 1 14 13 15 13 15 6 16 6 16 5 16 5 16 17 18 17 18 9 19 9 19 8 19 8 19 14 21 14 21 12 21 12 21 1 4 1 4 30 31 30 31 32 33 32 33 34 35 34 35 34 36 34 36 32 37 32 37 30 37 30 -1.0447 179.9854 76.7269 -102.243 -163.8153 17.2148 0.6353 -178.6925 -152.1788 28.4934 73.1581 -106.1697 116.7256 -61.2108 50.8002 -127.1361 -87.4768 94.5868 -0.521 179.5889 179.0995 -0.7907 0.1109 -179.9986 -179.4865 0.404 1.2985 -179.6404 -179.0918 -0.0306 -178.8847 0.8932 0.4603 -179.7618 178.5004 -0.4114 -2.1129 178.9754 -179.2268 0.5969 0.6569 -179.5193 -0.1568 179.2327 179.9569 -0.6536 0.2213 -179.9086 -179.6604 0.2097 -0.3414 179.839 179.5425 -0.2771 -0.0621 179.7553 -179.8358 -0.0184 -0.059 179.9429 -179.8731 0.1288 -0.2726 179.7891 179.5381 -0.4002 -0.1414 179.7956 179.9911 -0.0718 -0.5013 179.8843 179.4968 -0.1176 -178.3552 1.2675 0.5309 -179.8464 179.3452 0.0456 -1.7062 178.9942 -179.613 0.5586 0.0746 -179.7537 179.6928 -0.6859 0.005 179.6263 -0.0659 -179.9115 179.76 -0.0856 -0.0941 179.7946 -179.7102 0.1785 -0.0234 -179.8705 179.8214 -0.0257 0.1032 179.9502 -179.785 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 Grimme-D3 -0.0376185600 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None Matrix inversion Toluene 2.374100 2.238315 0.000000 2.937597 0.000000 3.119973 2.314834 0.000000 2.919838 1.436112 3.604149 0.000000 4.317326 1.413908 2.772659 2.470940 0.000000 4.434305 2.736418 1.408538 4.171871 2.417583 0.000000 3.173654 3.273516 1.085444 4.424200 3.856856 2.191463 0.000000 4.295882 2.464755 4.777623 1.414069 2.848633 5.049827 5.697172 0.000000 5.342789 2.453987 4.205547 2.830169 1.436008 3.762085 5.287956 2.441057 0.000000 4.908906 2.409104 2.409426 3.737007 1.414302 1.382394 3.408838 4.261386 2.520290 0.000000 5.278591 3.820126 2.158863 5.254854 3.412102 1.084666 2.523571 6.120114 4.666617 2.154493 0.000000 4.880693 3.734347 6.000293 2.411385 4.260961 6.409274 6.834370 1.413487 3.752278 5.672384 7.488156 0.000000 5.333228 2.822507 4.992921 2.456419 2.438043 4.854160 6.031124 1.436759 1.364939 3.753422 5.842690 2.516156 0.000000 3.081583 3.608860 5.327817 2.313610 4.783119 6.228312 5.844689 2.768180 4.995935 6.003620 7.279217 2.408337 4.202152 0.000000 6.358273 3.429520 4.862734 3.916338 2.174875 4.130322 5.942684 3.430062 1.086232 2.759581 4.864645 4.644468 2.132731 6.063583 0.000000 5.994302 3.401538 3.403498 4.629317 2.167456 2.151620 4.325807 4.920864 2.770529 1.086572 2.500802 6.326281 4.125864 6.934019 2.565296 0.000000 4.397763 4.172008 6.225665 2.736273 5.051284 6.905901 6.894534 2.413891 4.853850 6.409862 7.987360 1.381428 3.757297 1.407479 5.834877 7.205327 0.000000 5.966323 4.624184 6.929310 3.403571 4.916951 7.202803 7.813328 2.167416 4.120755 6.323814 8.264519 1.086559 2.764507 3.402925 4.837096 6.844674 2.151890 0.000000 6.344239 3.908733 6.061364 3.430568 3.427333 5.836812 7.108039 2.174180 2.132107 4.647384 6.782745 2.750853 1.086310 4.855401 2.466941 4.844926 4.120908 2.553306 0.000000 3.142457 4.436687 5.855547 3.275161 5.708583 6.906551 6.202923 3.851481 6.036614 6.844866 7.916919 3.402496 5.284063 1.084209 7.112618 7.824221 2.183097 4.318535 5.932714 0.000000 5.237256 5.254902 7.276049 3.819748 6.121537 7.987136 7.903597 3.409743 5.842537 7.488800 9.067566 2.154847 4.662800 2.155927 6.780715 8.267318 1.084593 2.503595 4.856012 2.508983 0.000000 2.129878 1.353759 1.326656 2.378511 2.430472 2.391356 2.045822 3.673380 3.716013 2.788717 3.357159 4.789255 4.175304 4.002525 4.596322 3.875285 4.917797 5.770905 5.261241 4.565997 5.959131 0.000000 2.089760 2.387807 3.999396 1.359144 3.685535 4.920287 4.550010 2.436877 4.188383 4.796025 5.961455 2.798712 3.724092 1.329348 5.274293 5.779823 2.397997 3.885262 4.602433 2.048924 3.361061 2.673591 0.000000 2.473326 5.072619 5.405545 4.590607 6.455251 6.719032 5.288429 5.700693 7.276436 7.166085 7.516344 5.764308 6.966967 3.484012 8.330002 8.233838 4.803424 6.778245 7.837941 2.841161 5.244749 4.469364 3.359689 0.000000 1.904474 4.215356 3.260078 4.615416 5.402168 4.647800 2.690799 6.018058 6.647438 5.553918 5.178380 6.705801 6.895002 4.894283 7.558157 6.601348 6.230831 7.785466 7.949332 4.785812 7.029043 2.991079 3.945144 3.330009 0.000000 3.130386 5.214632 3.834567 5.759728 6.273242 5.117861 2.994949 7.158729 7.588940 6.202719 5.423090 7.892280 7.954302 6.095947 8.431353 7.187602 7.431276 8.966084 9.019897 5.942110 8.216014 3.921856 5.154531 4.289768 1.226746 0.000000 4.558652 6.473872 4.817706 7.123846 7.410822 5.939479 3.841606 8.513589 8.769606 7.146838 6.014048 9.284016 9.235656 7.504279 9.541243 8.048601 8.836252 10.350985 10.305763 7.317550 9.609159 5.161092 6.569281 5.547751 2.655642 1.428946 0.000000 5.418537 7.382588 5.881389 7.933178 8.329159 6.963091 4.984331 9.279699 9.634445 8.112732 7.038887 9.964735 10.040654 8.139076 10.410747 8.996257 9.450994 11.013931 11.083039 7.878382 10.154813 6.143321 7.317381 6.301739 3.585435 2.468901 1.410548 0.000000 5.416261 7.084719 5.140753 7.895073 7.885338 6.102011 4.065844 9.290174 9.299477 7.419474 5.966533 10.161525 9.900528 8.471988 9.990211 8.236759 9.795972 11.225716 10.985034 8.336863 10.615153 5.737351 7.453480 6.357474 3.590988 2.468383 1.410593 2.423896 0.000000 6.782340 8.645050 6.982801 9.272181 9.508419 7.949285 6.030754 10.616548 10.839941 9.162145 7.872196 11.336585 11.320744 9.532303 11.561280 9.977114 10.841833 12.381450 12.366326 9.263671 11.545040 7.389638 8.697299 7.599399 4.919111 3.744271 2.435506 1.393384 2.792002 0.000000 5.201248 7.242739 6.034468 7.638905 8.254666 7.162334 5.268631 8.934713 9.477871 8.191824 7.368881 9.514321 9.767389 7.658882 10.296974 9.106950 8.938439 10.543185 10.775047 7.354121 9.581182 6.100089 6.950681 6.046177 3.549761 2.683015 2.157379 1.086044 3.406418 2.157107 0.000000 6.780727 8.393648 6.374541 9.240195 9.124336 7.210712 5.300456 10.626193 10.545189 8.557509 6.934621 11.509738 11.197757 9.817272 11.186314 9.301579 11.143033 12.569986 12.279555 9.655272 11.950710 7.057547 8.812001 7.645176 4.923360 3.744187 2.435889 2.792570 1.393437 2.415645 3.878598 0.000000 5.197599 6.695337 4.684533 7.569507 7.442605 5.599747 3.608488 8.955016 8.865755 6.929882 5.438326 9.877548 9.511418 8.275183 9.530676 7.729172 9.575387 10.933184 10.596692 8.202334 10.429451 5.354090 7.203382 6.148509 3.560294 2.682795 2.158002 3.406908 1.086370 3.878353 4.301137 2.156848 0.000000 7.376738 9.101678 7.202949 9.865890 9.873385 8.065476 6.171185 11.236960 11.262569 9.368817 7.831956 12.052969 11.857879 10.299260 11.924542 10.122394 11.624466 13.108369 12.925888 10.076229 12.381639 7.794418 9.371743 8.199647 5.474487 4.247850 2.818917 2.422355 2.422032 1.397932 3.408197 1.397886 3.407900 0.000000 7.527746 9.406219 7.852127 9.967425 10.275778 8.803699 6.949803 11.276362 11.565738 9.969836 8.743946 11.937608 12.002696 10.121891 12.289562 10.774571 11.406009 12.964202 13.024988 9.814194 12.060249 8.200086 9.361150 8.286388 5.726150 4.615662 3.416773 2.148891 3.879141 1.087145 2.479401 3.402621 4.965484 2.158104 0.000000 7.525168 8.991589 6.869087 9.914481 9.635689 7.586966 5.793066 11.292667 11.069862 8.961892 7.192307 12.229320 11.795559 10.596051 11.655206 9.638251 11.911964 13.283597 12.878095 10.465003 12.744822 7.661351 9.550393 8.360908 5.732658 4.615546 3.417269 3.879725 2.149247 3.402642 4.965743 1.087163 2.479186 2.158075 4.303612 0.000000 8.463386 10.142675 8.196986 10.933779 10.869742 8.988285 7.164403 12.298747 12.262073 10.304518 8.677772 13.126384 12.891512 11.379965 12.891132 11.011559 12.703088 14.178133 13.957237 11.147690 13.455646 8.840679 10.454658 9.248080 6.561276 5.334646 3.905712 3.406905 3.406778 2.159811 4.306183 2.159916 4.306016 1.086796 2.489103 2.489288 0.000000 0.2657428 0.1077435 0.0817995 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. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 396 396 396 396 397 MxSgAt= 37 MxSgA2= 37. 1 open 1 1 1 -1090.28616896925 -1090.28616897 1 0.7543 1.007268898564e+03 -6.446553183783e+03 2.400078960807e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 521252 IEndB= 521252 NGot= 805306368 MDV= 804966999 LenX= 804966999 LenY= 804801722 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. 0.7543 Using compressed storage, NAtomX= 37. Will process 38 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: UHF open shell wavefunction. IDoAtm=1111111111111111111111111111111111111 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= 805305232 using IRadAn= 1. 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= 710000000 NMat= 114 IRICut= 285 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= 1 I1Cent= 0 NGrid= 0 NMat0= 114 NMatS0= 114 NMatT0= 0 NMatD0= 114 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. There are 114 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 111 vectors produced by pass 0 Test12= 5.09D-12 1.00D-08 XBig12= 8.79D+02 9.05D+00. AX will form 111 AO Fock derivatives at one time. 111 vectors produced by pass 1 Test12= 5.09D-12 1.00D-08 XBig12= 1.51D+02 2.47D+00. 111 vectors produced by pass 2 Test12= 5.09D-12 1.00D-08 XBig12= 7.59D+00 6.62D-01. 111 vectors produced by pass 3 Test12= 5.09D-12 1.00D-08 XBig12= 7.03D-02 2.28D-02. 111 vectors produced by pass 4 Test12= 5.09D-12 1.00D-08 XBig12= 4.52D-04 2.09D-03. 98 vectors produced by pass 5 Test12= 5.09D-12 1.00D-08 XBig12= 3.45D-06 1.65D-04. 31 vectors produced by pass 6 Test12= 5.09D-12 1.00D-08 XBig12= 1.94D-08 8.80D-06. 3 vectors produced by pass 7 Test12= 5.09D-12 1.00D-08 XBig12= 9.34D-11 9.29D-07. 2 vectors produced by pass 8 Test12= 5.09D-12 1.00D-08 XBig12= 6.37D-13 6.02D-08. InvSVY: IOpt=1 It= 1 EMax= 3.20D-14 Solved reduced A of dimension 689 with 114 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 344.41 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 381.545 61.985 348.324 147.752 -21.103 303.364 472.893 57.439 443.070 181.400 -44.153 424.237 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 Cu C C C C C H C C C H C C C H H C H H H H N N Br C C C C C C H C H C H H H 63 13 13 13 13 13 1 13 13 13 1 13 13 13 1 1 13 1 1 1 1 14 14 79 13 13 13 13 13 13 1 13 1 13 1 1 1 0.00006 -0.00241 -0.00232 -0.00164 0.00211 0.00265 0.00085 0.00051 0.00030 -0.00054 0.00029 -0.00008 0.00022 -0.00067 0.00017 0.00005 0.00166 0.00001 0.00008 0.00065 0.00014 0.10635 0.05215 -0.00001 0.14510 0.03370 0.00334 -0.00148 -0.00099 0.00016 0.00006 0.00034 0.00006 -0.00041 -0.00003 -0.00001 0.00005 0.07054 -2.71148 -2.60996 -1.84303 2.37443 2.97570 3.81213 0.57773 0.34093 -0.60686 1.28554 -0.09339 0.24994 -0.75320 0.77437 0.24234 1.87100 0.02660 0.34221 2.92067 0.60892 34.36058 16.85129 -0.00753 163.12165 37.88905 3.75082 -1.66065 -1.11568 0.17658 0.26860 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