Gaussian 09 GINC-KIMIK6015 ACATAFFO opt freq EM64L-G09RevD.01 20-Apr-2022 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 RB3LYP GenECP FOpt #p SCRF=(PCM,Solvent=Dichloromethane) B3LYP/genecp opt EmpiricalDispersion=GD3 freq=noraman nosymm # scf(maxcyc=100) gfinput gfprint 528.0256109999999 1 1 AuxInfo=1/0/N:14,18,42,4,36,38,3,9,8,13,1,2,7,41,40,47;23,27,31,22;35/E:(1,2);(1,2,3);/CRV:4.3,5.3,6.3,7.3,9.2,11.3,12.3,13.3,16.3;;/rA:47nC3C3C3C3HHC3C3CHHHCCHHHCHHHP4CHHHCHHHCHHHAuC3HC3HBrCCHHHHO3/rB:s1;s2;;s3;s4;s2;s7;s1;s9;s9;;s12;s13;s14;s14;s14;s13;s18;s18;s18;;s22;s23;s23;s23;s22;s27;s27;s27;s22;s31;s31;s31;s8s22;s3s4;s36;s1s4;s38;s8;s7s9s13;;s42;s42;s42;;s41s42s46;/rC:2.6737,2.2262,-.1901;1.8364,1.1456,-.1959;2.2936,-.131,-.5009;4.4628,.8938,-1.0457;1.6527,-.9847,-.4219;5.4617,.7974,-1.4158;.4076,1.6209,.1366;-.7164,.7989,.2943;1.9132,3.3841,.4439;2.1691,4.3582,.0828;2.1162,3.3423,1.4926;-1.4722,3.3853,1.1281;-.45,3.6599,1.2838;-.3167,5.1932,1.2352;-.6416,5.5494,.28;-.9226,5.6277,2.0028;.7054,5.4678,1.3892;.0161,3.1488,2.6599;1.0381,3.425,2.8163;-.592,3.5828,3.426;-.0742,2.0835,2.6941;-.2909,-3.6675,-.0236;-1.8832,-4.4527,.3726;-1.7845,-5.5154,.2978;-2.1717,-4.1899,1.3687;-2.6294,-4.1137,-.3163;.9807,-4.2412,1.1467;1.0792,-5.3039,1.0744;1.9167,-3.7792,.911;.6943,-3.9774,2.1435;.1996,-4.1147,-1.7184;-.5457,-3.7748,-2.4068;1.1371,-3.6542,-1.9511;.2962,-5.1774,-1.7928;-.5127,-1.2946,.1431;3.6328,-.2564,-.9322;4.0237,-1.2206,-1.1796;3.9758,2.1622,-.666;4.5877,3.0362,-.7323;-2.4262,1.5721,.6439;.423,3.0326,.1803;.7762,2.946,-2.1276;.7229,1.8781,-2.0936;.4266,3.2907,-3.0779;1.7907,3.2562,-1.9875;.012,4.4568,-1.1188;-.0397,3.4979,-1.0906;/R:/0/N:14,18,42,23,27,31,4,36,38,3,9,13,1,2,7,8,41,35,40,47,22/E:(1,2)(4,5,6)/CRV:7.3,8.3,9.3,10.3,13.3,14.3,15.3,16.3,18.2,20.3,21.4 g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-270427.inp" -scrdir="/scratch/" nproc=8 Mem=20000MB Chk=AC01-Br-Int6 #p SCRF=(PCM,Solvent=Dichloromethane) B3LYP/genecp opt EmpiricalDisper 1/14=-1,18=20,19=15,26=3,38=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=8,24=110,25=1,30=1,70=2201,71=1,72=9,74=-5,124=31/1,2,3 4//1 5/5=2,7=100,38=5,53=9/2 6/7=2,8=2,9=2,10=2,28=1/1 7/30=1/1,2,3,16 1/14=-1,18=20,19=15,26=3/3(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=2205,71=1,72=9,74=-5,82=7,124=31/1,2,3 4/5=5,16=3,69=1/1 5/5=2,7=100,38=5,53=9/2 7/30=1/1,2,3,16 1/14=-1,18=20,19=15,26=3/3(-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 opt freq 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 12 12 12 12 1 1 12 12 12 1 1 1 12 12 1 1 1 12 1 1 1 31 12 1 1 1 12 1 1 1 12 1 1 1 197 12 1 12 1 79 12 12 1 1 1 1 16 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 30.9737634 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 196.9666000 12.0000000 1.0078250 12.0000000 1.0078250 78.9183361 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 0 0 0 0 1 1 0 0 0 1 1 1 0 0 1 1 1 0 1 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 3 0 1 0 1 3 0 0 1 1 1 1 0 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 1 1 1 2 2 3 3 4 4 4 7 7 8 8 9 9 9 12 13 13 13 14 14 14 18 18 18 22 22 22 22 23 23 23 27 27 27 31 31 31 36 38 41 42 42 42 42 46 2 9 38 3 7 5 36 6 36 38 8 41 35 40 10 11 41 13 14 18 41 15 16 17 19 20 21 23 27 31 35 24 25 26 28 29 30 32 33 34 37 39 47 43 44 45 47 47 1.3671 1.5235 1.3878 1.3898 1.5421 1.0704 1.4126 1.0696 1.4229 1.4108 1.4014 1.4125 2.1087 1.9088 1.0698 1.069 1.5537 1.0698 1.5399 1.5402 1.5406 1.0699 1.0701 1.0695 1.0702 1.07 1.0697 1.819 1.8209 1.8202 2.3891 1.0698 1.0699 1.0707 1.0697 1.0701 1.0701 1.07 1.0701 1.0697 1.0694 1.069 1.4303 1.0698 1.0696 1.0701 1.4303 0.9607 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 2 2 9 1 1 3 2 2 5 6 6 36 2 2 8 7 7 35 1 1 1 10 10 11 12 12 12 14 14 18 13 13 13 15 15 16 13 13 13 19 19 20 23 23 23 27 27 31 22 22 22 24 24 25 22 22 22 28 28 29 22 22 22 32 32 33 3 3 4 1 1 4 7 7 7 9 9 13 43 43 43 44 44 45 41 41 42 1 1 1 2 2 2 3 3 3 4 4 4 7 7 7 8 8 8 9 9 9 9 9 9 13 13 13 13 13 13 14 14 14 14 14 14 18 18 18 18 18 18 22 22 22 22 22 22 23 23 23 23 23 23 27 27 27 27 27 27 31 31 31 31 31 31 36 36 36 38 38 38 41 41 41 41 41 41 42 42 42 42 42 42 47 47 47 9 38 38 3 7 7 5 36 36 36 38 38 8 41 41 35 40 40 10 11 41 11 41 41 14 18 41 18 41 41 15 16 17 16 17 17 19 20 21 20 21 21 27 31 35 31 35 35 24 25 26 25 26 26 28 29 30 29 30 30 32 33 34 33 34 34 4 37 37 4 39 39 9 13 47 13 47 47 44 45 47 45 47 47 42 46 46 107.2683 122.4599 130.2481 121.7018 108.8393 129.4373 121.2899 117.4158 121.2913 119.9672 119.7699 120.2622 125.9152 107.7356 126.2659 119.7876 120.093 120.1194 115.6012 106.4837 103.6621 108.7472 112.2168 109.8581 109.4941 109.5083 109.4319 109.4199 109.4993 109.4738 109.4751 109.4261 109.4972 109.4731 109.4728 109.4829 109.5084 109.4564 109.486 109.4743 109.4464 109.4558 109.5902 109.4283 109.4099 109.4405 109.4469 109.5115 109.4407 109.4434 109.4631 109.514 109.4966 109.4695 109.5012 109.4645 109.5144 109.4824 109.4171 109.4477 109.4685 109.4449 109.4659 109.4865 109.4971 109.4644 120.3724 119.815 119.8118 117.2356 121.3695 121.3918 103.9955 115.0201 107.105 109.2598 112.798 108.7043 109.491 109.4167 109.4948 109.4378 109.4744 109.5126 109.523 109.4706 109.4605 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A88 A89 8 8 35 35 22 22 3 3 -1 -2 180.2366 estimate D2E/DX2|estimate D2E/DX2 179.9397 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 9 9 38 38 2 2 2 38 38 38 2 2 9 9 1 1 7 7 1 1 3 3 2 2 5 5 6 6 38 38 6 6 36 36 2 2 41 41 2 2 2 8 8 8 7 7 7 40 40 40 1 1 1 10 10 10 11 11 11 12 12 12 18 18 18 41 41 41 12 12 12 14 14 14 41 41 41 12 12 12 14 14 14 18 18 18 27 27 27 31 31 31 35 35 35 23 23 23 31 31 31 35 35 35 23 23 23 27 27 27 35 35 35 7 7 9 9 13 13 43 43 44 44 45 45 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 4 4 4 4 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 41 41 41 41 41 41 42 42 42 42 42 42 2 2 2 2 9 9 9 9 9 9 38 38 38 38 3 3 3 3 7 7 7 7 36 36 36 36 36 36 36 36 38 38 38 38 8 8 8 8 41 41 41 41 41 41 22 22 22 22 22 22 41 41 41 41 41 41 41 41 41 14 14 14 14 14 14 14 14 14 18 18 18 18 18 18 18 18 18 41 41 41 41 41 41 41 41 41 23 23 23 23 23 23 23 23 23 27 27 27 27 27 27 27 27 27 31 31 31 31 31 31 31 31 31 47 47 47 47 47 47 47 47 47 47 47 47 3 7 3 7 10 11 41 10 11 41 4 39 4 39 5 36 5 36 8 41 8 41 4 37 4 37 3 37 3 37 1 39 1 39 35 40 35 40 9 13 47 9 13 47 23 27 31 23 27 31 7 13 47 7 13 47 7 13 47 15 16 17 15 16 17 15 16 17 19 20 21 19 20 21 19 20 21 7 9 47 7 9 47 7 9 47 24 25 26 24 25 26 24 25 26 28 29 30 28 29 30 28 29 30 32 33 34 32 33 34 32 33 34 42 46 42 46 42 46 41 46 41 46 41 46 -169.0421 12.4968 9.3544 -169.1066 -148.7782 90.3288 -25.5515 32.9945 -87.8986 156.2211 -6.02 174.6084 171.9738 -7.3978 174.6749 -5.9487 -7.2111 172.1652 -176.4302 6.7286 5.2652 -171.576 -0.1495 -179.8277 179.2269 -0.4513 -177.18 2.4982 3.1166 -177.2052 -179.8465 -0.4751 -0.1425 179.2289 2.2103 -177.7624 178.478 -1.4948 -22.1385 -141.5763 97.4996 161.0345 41.5967 -79.3274 174.9943 54.9483 -65.0923 -4.9879 -125.0339 114.9255 29.0595 152.3445 -86.6349 154.4839 -82.2311 38.7895 -84.4098 38.8753 159.8958 -59.8919 60.0852 -179.9122 -179.9199 -59.9428 60.0598 60.0911 -179.9317 -59.9291 -179.9024 -59.8849 60.0962 -59.883 60.1344 -179.8845 60.1215 -179.861 -59.8799 -61.1615 -177.6357 58.8848 178.8173 62.3432 -61.1363 58.8613 -57.6128 178.9077 -60.0181 59.9986 179.9746 59.9909 -179.9924 -60.0165 179.9765 -60.0068 59.9691 59.8887 179.9167 -60.0898 -60.1128 59.9152 179.9087 179.8716 -60.1005 59.8931 60.0957 -179.9034 -59.9311 -179.8037 -59.8027 60.1696 -59.8277 60.1733 -179.8544 -56.2768 -176.2952 57.5409 -62.4775 178.8772 58.8589 59.6927 179.7172 179.7334 -60.2421 -60.2803 59.7442 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 272 282 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 116 out of a maximum of 272 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00101 0.00124 0.00190 0.00207 0.00270 0.00325 0.00418 0.00595 0.00812 0.00846 0.00898 0.01121 0.01334 0.01619 0.01766 0.01848 0.01874 0.01890 0.01920 0.02052 0.02082 0.02302 0.02883 0.03519 0.03830 0.03972 0.04253 0.04331 0.04612 0.04969 0.05161 0.05221 0.05375 0.05452 0.05564 0.05683 0.05750 0.06000 0.06055 0.06077 0.06112 0.06150 0.06747 0.07451 0.08068 0.08405 0.08565 0.08706 0.09189 0.09802 0.10471 0.11233 0.11594 0.12938 0.14083 0.14758 0.14986 0.15219 0.15380 0.15581 0.15727 0.15860 0.15879 0.15965 0.15978 0.15985 0.16013 0.16028 0.16041 0.16063 0.16103 0.16129 0.16247 0.16318 0.16438 0.16480 0.16549 0.17196 0.17339 0.18090 0.19415 0.19954 0.21661 0.21944 0.22180 0.22462 0.22844 0.24015 0.24344 0.24555 0.24610 0.24837 0.25439 0.27386 0.28465 0.29229 0.31095 0.31800 0.32594 0.33628 0.35311 0.36226 0.36869 0.37058 0.37148 0.37171 0.37196 0.37210 0.37220 0.37228 0.37236 0.37263 0.37269 0.37279 0.37291 0.37301 0.37308 0.37355 0.37409 0.37465 0.37505 0.37593 0.37787 0.38122 0.38558 0.40094 0.40588 0.41673 0.43073 0.46493 0.46940 0.47334 0.52976 0.59548 0.84525 -4.80269206e-09 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 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 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0.00039 0.00043 0.00045 0.00046 0.00004 -0.00004 0.00004 -0.00003 0.00005 -0.00003 0.00023 0.00030 0.00023 0.00030 0.00029 0.00036 2.65269 2.84179 2.63114 2.64984 2.80930 2.05052 2.63509 2.05237 2.64814 2.63877 2.56152 2.89524 3.91766 3.76251 2.07124 2.06537 2.91977 2.06349 2.90917 2.91053 2.91568 2.07516 2.06759 2.06921 2.06986 2.06769 2.06686 3.47021 3.47060 3.47023 4.42223 2.06928 2.06655 2.06687 2.06879 2.06700 2.06690 2.06669 2.06677 2.06914 2.05309 2.05347 2.97114 2.05131 2.05637 2.05916 2.79460 1.84960 1.94449 2.12259 2.21605 2.07702 1.92841 2.27749 2.10406 2.08671 2.09236 2.09486 2.09469 2.09357 2.17823 1.84104 2.26391 2.28768 2.07930 1.91556 1.94652 1.96189 1.81339 1.85102 1.94623 1.94749 1.88676 1.88071 1.86227 1.93386 1.98737 1.90849 1.97651 1.90056 1.96512 1.84654 1.89376 1.87501 1.95612 1.90039 1.94580 1.87952 1.89218 1.88750 1.82739 1.82256 2.00307 1.82551 1.97561 1.99090 1.92468 1.91184 1.90958 1.91050 1.90964 1.89735 1.92713 1.90955 1.90937 1.91034 1.91051 1.89666 1.90935 1.91229 1.92425 1.89714 1.90996 1.91060 2.10947 2.08375 2.08991 2.07682 2.10061 2.10574 1.86696 2.00899 1.87347 2.00511 1.88634 1.81531 1.94613 1.95434 1.84532 1.95599 1.83640 1.91845 2.11157 1.90780 1.93611 3.14393 3.13641 -3.11490 0.00451 0.01664 3.13605 -1.96218 2.24470 0.13647 1.19013 -0.88618 -2.99441 -0.00186 -3.13737 3.12802 -0.00749 3.11139 -0.01986 -0.00288 -3.13413 3.00162 -0.14570 -0.16548 2.97039 0.00880 3.13943 -3.12252 0.00811 3.13551 0.00493 0.00613 -3.12445 -3.13894 -0.00345 -0.00956 3.12593 -0.03012 -3.12863 3.11865 0.02014 0.22553 -2.02530 2.24658 -2.92218 1.11017 -0.90112 2.98864 0.89408 -1.19184 -0.18996 -2.28451 1.91275 -0.21951 2.03356 -2.23196 1.87934 -2.15077 -0.13312 -2.33739 -0.08432 1.93334 -0.94752 1.10151 -3.10412 -3.00470 -0.95567 1.12188 1.11854 -3.11562 -1.03807 -3.12822 -1.05074 1.03030 -1.06736 1.01013 3.09116 1.13718 -3.06852 -0.98749 -0.97337 3.12930 1.07112 -3.05340 1.04927 -1.00891 1.05616 -1.12436 3.10065 -0.96004 1.14368 -3.06125 0.95392 3.05763 -1.14729 -3.13671 -1.03300 1.04526 0.95957 3.06316 -1.14411 -0.95224 1.15135 -3.05592 -3.12963 -1.02604 1.04987 1.14442 -3.06063 -0.95677 3.05975 -1.14530 0.95856 -1.05579 1.02235 3.12621 -0.84868 -3.12961 1.15950 -1.12142 -2.98523 1.01703 1.02502 -2.98945 3.08658 -0.92790 -1.08744 1.18128 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000013 0.000002 0.001753 0.000358 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -2.526763e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 1 1 1 2 2 3 3 4 4 4 7 7 8 8 9 9 9 12 13 13 13 14 14 14 18 18 18 22 22 22 22 23 23 23 27 27 27 31 31 31 36 38 41 42 42 42 42 46 2 9 38 3 7 5 36 6 36 38 8 41 35 40 10 11 41 13 14 18 41 15 16 17 19 20 21 23 27 31 35 24 25 26 28 29 30 32 33 34 37 39 47 43 44 45 47 47 1.4037 1.5038 1.3923 1.4022 1.4866 1.0851 1.3944 1.0861 1.4013 1.3964 1.3555 1.5321 2.0731 1.991 1.0961 1.0929 1.5451 1.092 1.5395 1.5402 1.5429 1.0981 1.0941 1.095 1.0953 1.0942 1.0937 1.8363 1.8366 1.8364 2.3402 1.095 1.0936 1.0937 1.0948 1.0938 1.0938 1.0936 1.0937 1.0949 1.0864 1.0866 1.5723 1.0855 1.0882 1.0897 1.4788 0.9788 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 2 2 9 1 1 3 2 2 5 6 6 36 2 2 8 7 7 35 1 1 1 10 10 11 12 12 12 14 14 18 13 13 13 15 15 16 13 13 13 19 19 20 23 23 23 27 27 31 22 22 22 24 24 25 22 22 22 28 28 29 22 22 22 32 32 33 3 3 4 1 1 4 7 7 7 9 9 13 43 43 43 44 44 45 41 41 42 1 1 1 2 2 2 3 3 3 4 4 4 7 7 7 8 8 8 9 9 9 9 9 9 13 13 13 13 13 13 14 14 14 14 14 14 18 18 18 18 18 18 22 22 22 22 22 22 23 23 23 23 23 23 27 27 27 27 27 27 31 31 31 31 31 31 36 36 36 38 38 38 41 41 41 41 41 41 42 42 42 42 42 42 47 47 47 9 38 38 3 7 7 5 36 36 36 38 38 8 41 41 35 40 40 10 11 41 11 41 41 14 18 41 18 41 41 15 16 17 16 17 17 19 20 21 20 21 21 27 31 35 31 35 35 24 25 26 25 26 26 28 29 30 29 30 30 32 33 34 33 34 34 4 37 37 4 39 39 9 13 47 13 47 47 44 45 47 45 47 47 42 46 46 111.4125 121.615 126.9697 119.0054 110.4891 130.4904 120.5538 119.5596 119.884 120.0265 120.0167 119.9531 124.8013 105.4838 129.714 131.0774 119.1348 109.7507 111.5245 112.4092 103.8974 106.0561 111.5135 111.5843 108.1037 107.7577 106.7016 110.8016 113.8682 109.3465 113.2451 108.8932 112.5939 105.7982 108.5064 107.4299 112.0773 108.8843 111.4848 107.6896 108.4144 108.1457 104.7006 104.4276 114.776 104.5925 113.1977 114.0579 110.2742 109.5391 109.4148 109.4627 109.4151 108.71 110.4144 109.4086 109.402 109.4529 109.4642 108.6712 109.3996 109.563 110.2527 108.6979 109.4326 109.4702 120.8636 119.3902 119.7433 118.993 120.3561 120.65 106.9696 115.1091 107.3406 114.8852 108.0791 104.0065 111.5041 111.977 105.7298 112.0654 105.219 109.9211 120.9846 109.3075 110.9289 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A88 8 35 22 3 -1 180.1302 -DE/DX|=|0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 9 9 38 38 2 2 2 38 38 38 2 2 9 9 1 1 7 7 1 1 3 3 2 2 5 5 6 6 38 38 6 6 36 36 2 2 41 41 2 2 2 8 8 8 7 7 7 40 40 40 1 1 1 10 10 10 11 11 11 12 12 12 18 18 18 41 41 41 12 12 12 14 14 14 41 41 41 12 12 12 14 14 14 18 18 18 27 27 27 31 31 31 35 35 35 23 23 23 31 31 31 35 35 35 23 23 23 27 27 27 35 35 35 7 7 9 9 13 13 43 43 44 44 45 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 4 4 4 4 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 41 41 41 41 41 41 42 42 42 42 42 2 2 2 2 9 9 9 9 9 9 38 38 38 38 3 3 3 3 7 7 7 7 36 36 36 36 36 36 36 36 38 38 38 38 8 8 8 8 41 41 41 41 41 41 22 22 22 22 22 22 41 41 41 41 41 41 41 41 41 14 14 14 14 14 14 14 14 14 18 18 18 18 18 18 18 18 18 41 41 41 41 41 41 41 41 41 23 23 23 23 23 23 23 23 23 27 27 27 27 27 27 27 27 27 31 31 31 31 31 31 31 31 31 47 47 47 47 47 47 47 47 47 47 47 3 7 3 7 10 11 41 10 11 41 4 39 4 39 5 36 5 36 8 41 8 41 4 37 4 37 3 37 3 37 1 39 1 39 35 40 35 40 9 13 47 9 13 47 23 27 31 23 27 31 7 13 47 7 13 47 7 13 47 15 16 17 15 16 17 15 16 17 19 20 21 19 20 21 19 20 21 7 9 47 7 9 47 7 9 47 24 25 26 24 25 26 24 25 26 28 29 30 28 29 30 28 29 30 32 33 34 32 33 34 32 33 34 42 46 42 46 42 46 41 46 41 46 41 -178.4781 0.2521 0.952 179.6823 -112.4191 128.6187 7.8251 68.1883 -50.7739 -171.5675 -0.1061 -179.7596 179.2299 -0.4236 178.2752 -1.1367 -0.1608 -179.5727 171.99 -8.3445 -9.4702 170.1953 0.5043 179.8766 -178.9116 0.4607 179.6523 0.2821 0.3509 -179.0193 -179.8488 -0.1964 -0.5474 179.105 -1.7156 -179.2537 178.7035 1.1653 12.9223 -116.0448 128.7195 -167.4347 63.5982 -51.6375 171.2245 51.2077 -68.2978 -10.8884 -130.9052 109.5893 -12.5805 116.5154 -127.8843 107.6712 -123.2329 -7.6327 -133.9271 -4.8312 110.7691 -54.287 63.1116 -177.8541 -172.1558 -54.7572 64.2771 64.0909 -178.5105 -59.4761 -179.2332 -60.2012 59.0324 -61.1536 57.8784 177.112 65.1553 -175.8127 -56.5791 -55.7691 179.2924 61.3693 -174.9472 60.1143 -57.8088 60.5155 -64.423 177.6539 -55.0469 65.4837 -175.4395 54.6137 175.1443 -65.7789 -179.7702 -59.2395 59.8372 54.9426 175.4659 -65.5905 -54.5981 65.9252 -175.1312 -179.3394 -58.8161 60.1275 65.5508 -175.3821 -54.8404 175.2902 -65.6426 54.8991 -60.5167 58.5505 179.0921 -48.6281 -179.3111 66.4322 -64.2509 -171.0438 58.2731 58.7163 -171.3002 176.8346 -53.1819 -62.3222 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 (5D, 7F) 1 2 3 4 7 8 9 13 14 18 23 27 31 36 38 41 42 5 6 10 11 12 15 16 17 19 20 21 24 25 26 28 29 30 32 33 34 37 39 43 44 45 46 22 47 6-31G* 40 LANL2DZ D 1 1.0 4.2800000000e-01 1.0000000000e+00 35 SDD 1 6 No pseudopotential on this center. 2 6 No pseudopotential on this center. 3 6 No pseudopotential on this center. 4 6 No pseudopotential on this center. 5 1 No pseudopotential on this center. 6 1 No pseudopotential on this center. 7 6 No pseudopotential on this center. 8 6 No pseudopotential on this center. 9 6 No pseudopotential on this center. 10 1 No pseudopotential on this center. 11 1 No pseudopotential on this center. 12 1 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 1 No pseudopotential on this center. 18 6 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 15 No pseudopotential on this center. 23 6 No pseudopotential on this center. 24 1 No pseudopotential on this center. 25 1 No pseudopotential on this center. 26 1 No pseudopotential on this center. 27 6 No pseudopotential on this center. 28 1 No pseudopotential on this center. 29 1 No pseudopotential on this center. 30 1 No pseudopotential on this center. 31 6 No pseudopotential on this center. 32 1 No pseudopotential on this center. 33 1 No pseudopotential on this center. 34 1 No pseudopotential on this center. 35 79 19 G and up 2 1.0000000 0.00000000 0.00000000 S - G 2 2 13.2051000 6.6025500 426.84667900 37.00708300 0.00000000 0.00000000 P - G 2 2 10.4520200 5.2260100 261.19958000 26.96249600 0.00000000 0.00000000 D - G 2 2 7.8511000 3.9255500 124.79066600 16.30072600 0.00000000 0.00000000 F - G 2 2 4.7898200 2.3949100 30.49008900 5.17107400 0.00000000 0.00000000 36 6 No pseudopotential on this center. 37 1 No pseudopotential on this center. 38 6 No pseudopotential on this center. 39 1 No pseudopotential on this center. 40 35 7 F and up 1 2 2 2 213.6143969 41.0585380 8.7086530 2.6074661 -28.00000000 -134.92688520 -41.92719130 -5.93364200 0.00000000 0.00000000 0.00000000 0.00000000 S - F 0 1 2 2 54.1980682 32.9053558 13.6744890 3.0341152 3.00000000 27.34306420 118.80288470 43.43548760 0.00000000 0.00000000 0.00000000 0.00000000 P - F 0 1 2 2 2 54.2563340 26.0095593 28.2012995 9.4341061 2.5321764 5.00000000 25.05042520 92.61574630 95.82490160 26.26849830 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 D - F 0 1 2 2 2 87.6328721 61.7373377 32.4385104 8.7537199 1.6633189 3.00000000 22.55335570 178.12419880 76.99241620 9.48182700 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 41 6 No pseudopotential on this center. 42 6 No pseudopotential on this center. 43 1 No pseudopotential on this center. 44 1 No pseudopotential on this center. 45 1 No pseudopotential on this center. 46 1 No pseudopotential on this center. 47 8 No pseudopotential on this center. 0.10000e-02 0.10000e-05 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 47 47 47 1.00e+00 60 F Grimme-D3 -0.0651100435 PCM (using non-symmetric T matrix) UFF Total charges None On-the-fly selection Dichloromethane 8.930000 2.028346 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 528.0256109999999 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0.000000 1.403734 0.000000 2.417767 1.402230 0.000000 2.402751 2.805135 2.431665 0.000000 3.407954 2.165781 1.085088 3.411518 0.000000 3.390270 3.891172 3.412362 1.086067 4.302771 0.000000 2.375168 1.486624 2.623629 4.275144 2.925711 5.359878 0.000000 3.665757 2.519439 3.176181 5.274692 2.994447 6.352202 1.355490 0.000000 1.503812 2.402759 3.718544 3.835616 4.568073 4.737440 2.473127 3.794303 0.000000 2.161552 3.100427 4.357771 4.271230 5.215480 5.086170 3.134715 4.356685 1.096063 0.000000 2.170044 3.208770 4.437441 4.220175 5.319504 5.000023 3.313487 4.618109 1.092940 1.748861 0.000000 4.307840 3.994292 5.154015 6.490507 5.378150 7.517461 2.769537 3.032780 3.503517 4.180607 3.685166 0.000000 3.527762 3.526684 4.783258 5.756756 5.216487 6.739244 2.594992 3.326224 2.602723 3.362129 2.626477 1.091953 0.000000 4.429526 4.788376 6.113129 6.701548 6.656779 7.596786 3.965742 4.744630 3.148013 3.608077 2.789616 2.146409 1.539477 0.000000 4.976239 5.296110 6.667983 7.340299 7.174740 8.257156 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2.191436 3.495722 4.367210 3.721115 3.861577 1.093732 1.775618 1.771686 0.000000 6.904529 5.524323 4.830756 7.104602 3.786376 7.895375 5.402640 4.413276 7.715199 8.224453 8.579111 7.219843 7.598116 9.092980 9.360918 9.624752 9.642837 7.602444 8.182378 8.245007 6.653041 0.000000 8.438377 7.041319 6.515567 8.860553 5.481360 9.686456 6.638109 5.442319 9.069933 9.579716 9.912051 7.966175 8.547868 9.998696 10.179242 10.419815 10.690795 8.630301 9.360398 9.118938 7.708269 1.836348 0.000000 9.302424 7.909235 7.254241 9.520408 6.194324 10.276616 7.620339 6.468995 10.021313 10.525276 10.869093 9.034441 9.590735 11.056751 11.255964 11.479176 11.725908 9.613792 10.308615 10.103744 8.659113 2.442294 1.095019 0.000000 8.529053 7.130381 6.680977 9.066290 5.655418 9.922418 6.630628 5.409620 9.090239 9.689786 9.851791 7.636733 8.284968 9.728289 9.953600 10.042437 10.472518 8.278831 9.069925 8.651122 7.349577 2.431324 1.093570 1.786881 0.000000 8.603745 7.235581 6.869781 9.228794 5.902640 10.099691 6.678921 5.417480 9.104040 9.519259 9.991716 7.916259 8.556902 9.940034 10.002268 10.393920 10.672697 8.830106 9.602851 9.332442 7.991073 2.429752 1.093738 1.786493 1.777501 0.000000 7.304613 5.977848 4.988746 7.037688 3.921403 7.680150 6.169463 5.405750 8.320380 8.968649 9.059321 7.982307 8.248735 9.786119 10.233402 10.236507 10.251148 7.908645 8.375384 8.490773 6.857082 1.836568 2.908068 3.051619 3.133298 3.870482 0.000000 8.331733 7.019885 5.981382 7.927136 4.929639 8.496196 7.233115 6.440096 9.377048 9.996094 10.130148 9.048021 9.335982 10.872714 11.303190 11.319540 11.342979 8.998022 9.460266 9.563348 7.942008 2.444196 3.052915 2.791394 3.386165 4.053325 1.094755 0.000000 6.702635 5.457176 4.308098 6.158671 3.306048 6.723627 5.900746 5.356997 7.850444 8.493176 8.570721 7.942187 8.063656 9.588483 10.091435 10.092132 9.944294 7.649075 7.983166 8.309957 6.606228 2.429915 3.870473 4.051793 4.148716 4.740006 1.093807 1.786751 0.000000 7.382978 6.057495 5.167505 7.254241 4.124288 7.931346 6.148813 5.368905 8.324350 9.071036 8.972931 7.650723 7.966729 9.502251 10.006873 9.845315 10.011308 7.505174 8.025514 7.969935 6.429639 2.429792 3.132390 3.386039 2.963691 4.147554 1.093760 1.786838 1.777280 0.000000 7.461410 6.195645 5.406048 7.389476 4.491215 8.063204 6.267658 5.430768 8.359707 8.679933 9.320991 8.427139 8.703259 10.140732 10.323240 10.806898 10.596750 8.842011 9.308918 9.609441 7.955758 1.836373 2.902560 3.041210 3.866691 3.127904 2.905971 3.047389 3.133167 3.868502 0.000000 7.631807 6.401982 5.809333 7.801231 4.980404 8.526163 6.306487 5.408084 8.385871 8.598331 9.397329 8.390892 8.717692 10.088323 10.154256 10.791733 10.579617 9.043548 9.554438 9.823499 8.236905 2.429502 3.125522 3.372772 4.142936 2.956073 3.868523 4.047895 4.148372 4.738246 1.093643 0.000000 6.881492 5.704688 4.798718 6.569195 3.981872 7.169563 6.010897 5.388252 7.898241 8.186599 8.857633 8.403588 8.542819 9.963023 10.190100 10.687317 10.312887 8.634355 8.981544 9.477062 7.767039 2.431755 3.867141 4.043099 4.739616 4.144387 3.132717 3.381398 2.965981 4.149199 1.093687 1.777385 0.000000 8.465593 7.199922 6.321338 8.231376 5.377042 8.833438 7.313736 6.459483 9.411613 9.750169 10.356162 9.425383 9.722797 11.179226 11.380490 11.815758 11.643344 9.794812 10.262584 10.528172 8.869203 2.441976 3.042797 2.775070 4.042912 3.378508 3.047412 2.783225 3.385542 4.046507 1.094946 1.786550 1.787001 0.000000 4.964628 3.582774 3.382968 5.794985 2.574402 6.766872 3.134995 2.073139 5.543153 6.079444 6.404591 4.952663 5.305154 6.777553 7.026736 7.356188 7.341192 5.482370 6.108998 6.192232 4.648292 2.340152 3.528493 4.489105 3.669726 3.673189 3.497883 4.466962 3.624752 3.636685 3.514587 3.661400 3.646131 4.478408 0.000000 2.770945 2.416588 1.394428 1.401330 2.151653 2.160191 3.850683 4.553531 4.265384 4.814929 4.831691 6.286850 5.754396 6.943787 7.563481 7.678407 6.804435 5.327398 5.048834 6.307158 4.706529 5.770000 7.542230 8.164029 7.764172 7.971473 5.639858 6.526605 4.760872 5.890160 6.108457 6.605920 5.321633 6.922012 4.664628 0.000000 3.857349 3.399135 2.147502 2.157485 2.468266 2.483809 4.757327 5.273389 5.350804 5.886623 5.900991 7.205291 6.736622 7.974151 8.608437 8.670883 7.857675 6.222442 5.968556 7.148540 5.505409 5.647564 7.450993 7.944106 7.721510 7.981329 5.250600 6.024803 4.259590 5.577890 5.864413 6.496737 5.012996 6.548515 4.985172 1.086450 0.000000 1.392337 2.440936 2.813903 1.396377 3.898787 2.155628 3.700139 4.918887 2.591999 2.993310 2.905559 5.620440 4.769648 5.524615 6.128776 6.350844 5.078902 4.542489 3.933619 5.564728 4.433128 7.601812 9.262703 10.036599 9.409505 9.514913 7.774211 8.741277 7.013771 7.915057 7.996251 8.265232 7.268279 8.933746 5.924119 2.422314 3.404769 0.000000 2.156072 3.423184 3.900482 2.162812 4.985317 2.493656 4.529363 5.816888 2.858093 3.049659 2.876284 6.136070 5.179828 5.655864 6.246146 6.474484 5.017719 4.985141 4.213281 5.943157 5.077491 8.679915 10.332839 11.115677 10.473465 10.559634 8.854984 9.816290 8.079520 8.985663 9.035890 9.271980 8.285583 9.975734 6.960454 3.411817 4.308263 1.086648 0.000000 5.229481 4.339401 5.157524 7.143278 4.948476 8.228955 2.903375 1.991049 4.845020 5.260600 5.527599 2.693270 3.506666 4.601508 4.499001 5.069700 5.477247 4.413554 5.324945 4.870458 4.150256 5.418335 5.863860 6.956460 5.672720 5.571950 6.649639 7.604905 6.860592 6.493292 6.518400 6.271278 6.736244 7.493133 3.324445 6.524328 7.263170 6.588784 7.352896 0.000000 2.401020 2.402792 3.780829 4.752055 4.320595 5.774788 1.532078 2.615048 1.545087 2.197894 2.196417 2.131028 1.542904 2.583170 2.917206 3.510445 2.871128 2.515399 2.823873 3.461731 2.744969 6.907014 8.050882 9.064869 7.982819 8.018702 7.676808 8.748378 7.396121 7.594741 7.751372 7.715033 7.480617 8.811287 4.602065 4.752376 5.777013 3.760883 4.273380 3.351145 0.000000 3.914515 3.838911 4.987829 5.975453 5.383327 6.935047 3.013426 3.426460 3.192051 2.776785 4.091674 3.984458 3.863429 4.354805 3.972203 5.362382 4.637139 5.134276 5.444213 5.985813 5.280769 7.154382 8.176009 9.162082 8.373137 7.832562 8.394479 9.350970 8.200176 8.587619 7.506525 7.119910 7.274246 8.597444 5.038970 5.933462 6.874370 5.075113 5.506310 3.628191 2.655766 0.000000 3.923462 3.480516 4.439759 5.781925 4.658950 6.777468 2.620881 2.712706 3.568010 3.375038 4.574096 4.083486 4.112209 4.921005 4.664161 5.871355 5.301296 5.232578 5.637601 6.112675 5.154245 6.112011 7.133744 8.103903 7.382575 6.790051 7.417861 8.346430 7.268963 7.659688 6.439500 6.044680 6.250724 7.528245 4.071100 5.498127 6.348699 5.101703 5.718304 3.123500 2.848766 1.085506 0.000000 4.975470 4.909576 6.046128 7.048982 6.379092 7.992146 3.974488 4.193864 4.124621 3.618008 4.915856 4.465548 4.486213 4.744750 4.124054 5.690167 5.100253 5.888840 6.263465 6.636156 6.112600 7.797750 8.648405 9.641119 8.847306 8.184262 9.164131 10.089227 9.052531 9.358540 8.107031 7.601430 7.962659 9.181289 5.745390 7.011696 7.937518 6.120958 6.483695 3.919471 3.517246 1.088184 1.796795 0.000000 3.564409 3.795583 4.908878 5.471389 5.472465 6.342483 3.374725 4.062689 2.912128 2.202790 3.814551 4.654333 4.296114 4.681363 4.388037 5.754802 4.711647 5.433545 5.530536 6.362837 5.618119 7.625413 8.811465 9.752475 9.072112 8.526043 8.759666 9.708931 8.438187 9.017847 7.825926 7.485537 7.448388 8.913031 5.583760 5.631268 6.589462 4.519792 4.822239 4.608223 2.942233 1.089669 1.803059 1.806217 0.000000 4.046384 4.304431 5.679424 6.419446 6.200214 7.367552 3.350851 4.032073 2.733948 2.532735 3.144104 2.902384 2.605770 2.501778 1.972946 3.503202 2.822993 4.062150 4.354535 4.712260 4.599657 8.338082 9.286617 10.334856 9.263801 9.030074 9.385671 10.421069 9.195010 9.361829 9.018867 8.752077 8.818130 10.105767 6.034488 6.590081 7.632503 5.256019 5.478123 3.870611 2.108994 2.044228 2.884743 2.292839 2.451943 0.000000 3.574514 3.569813 4.897745 5.906437 5.334460 6.908779 2.501090 3.100952 2.523357 2.486310 3.205304 2.626322 2.455012 2.916335 2.625126 3.899784 3.336669 3.846089 4.238739 4.609334 4.160621 7.366081 8.341073 9.380987 8.350372 8.100638 8.438762 9.465221 8.263439 8.446659 8.044208 7.791580 7.857298 9.129922 5.071792 5.908325 6.914338 4.877192 5.281424 3.129263 1.572329 1.478800 2.058044 2.053256 2.114787 0.978762 0.000000 0.2677702 0.1278374 0.0979937 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Defaulting to unpruned grid for atomic number 79. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 388 388 388 388 389 MxSgAt= 47 MxSgA2= 47. 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= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Defaulting to unpruned grid for atomic number 79. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 387 390 391 391 391 MxSgAt= 47 MxSgA2= 47. 1 1.80957515e+00 1.45370515e+00 -1.65128845e+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 38 39 40 41 42 43 44 45 46 47 6 6 6 6 1 1 6 6 6 1 1 1 6 6 1 1 1 6 1 1 1 15 6 1 1 1 6 1 1 1 6 1 1 1 79 6 1 6 1 35 6 6 1 1 1 1 8 0.010219028 0.027388544 0.010216872 -0.044754676 -0.022849161 0.016665752 0.030452813 0.009068648 -0.010296692 -0.022310933 -0.003738547 0.005528369 -0.002944313 -0.008644467 -0.002309206 0.010966989 -0.001824816 -0.003887518 -0.020490412 -0.099593059 0.002606385 0.055500613 0.000095705 -0.009887776 0.007610121 -0.009340088 -0.034955467 0.007574346 0.015485960 -0.005252124 0.001519326 0.003821043 0.010797688 -0.000512508 0.009870877 0.001257382 0.021303049 0.026251251 0.008806540 -0.001005396 -0.024688443 0.001255716 -0.007867659 0.015067624 -0.014022631 -0.009555612 0.009492926 0.009025713 0.014645231 0.010286639 0.003407462 -0.012306862 0.003639324 -0.018967073 0.010695671 0.003211210 0.010910000 -0.008951871 0.006433639 0.012359288 -0.000118378 -0.016426888 0.004885809 -0.003713070 0.042147533 0.003094660 0.015066096 -0.004461587 -0.004588424 -0.001351872 -0.018789103 -0.000477225 -0.003863995 0.004987603 0.014980533 -0.010311553 0.006043996 -0.010109178 -0.010640928 -0.006334585 -0.011604061 0.004002727 -0.018493817 0.000900716 0.013612602 0.007911407 -0.003886002 -0.004940891 0.005069478 0.014556710 -0.003264800 -0.007438010 0.014744954 -0.011460450 0.006049183 -0.009723973 0.013832629 0.008020047 -0.002861616 0.002537506 -0.018376920 -0.004387760 -0.017314266 -0.001851829 0.004205044 -0.005338051 0.024256690 0.005992490 0.004589309 -0.010575684 -0.003369445 -0.002078908 -0.022934039 0.001664171 0.007913185 0.009374069 0.000750751 -0.028760695 -0.025382937 -0.007861419 0.017808912 0.034331672 0.084672849 0.011129441 0.000418880 -0.046070749 -0.006514914 -0.007060321 0.000105092 -0.011187411 0.008209919 -0.009768047 0.009053456 0.004907840 -0.001879567 -0.004344479 0.023549350 -0.003149866 -0.014128146 0.003413241 -0.024075125 0.099593059 0.018205454 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1228.89360848531 -1228.89360951405 -0.000001028743 -1228.89360952423 -0.000000010180 -1228.89360952566 -0.000000001431 -1228.89360952594 -0.000000000273 -1228.89360952594 0.000000000000 -1228.89360953 6 1.124148810850e+03 -6.895590152469e+03 2.501405057851e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep R1 ints in memory in canonical form, NReq=2412246605. IVT= 483344 IEndB= 483344 NGot= 2621440000 MDV= 240008136 LenX= 240008136 LenY= 239852459 Requested convergence on RMS density matrix=1.00D-08 within 100 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 69006 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) PT104095S 2022-04-20T21:51:06.000 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 C C C C H H C C C H H H C C H H H C H H H P C H H H C H H H C H H H Au C H C H Br C C H H H H O 0.049140 0.114142 -0.172408 -0.144031 0.188135 0.152456 0.060993 -0.310136 -0.380303 0.179437 0.218674 0.184402 -0.132519 -0.493319 0.142532 0.183929 0.175699 -0.474596 0.162201 0.168619 0.191177 0.641847 -0.663077 0.206807 0.227732 0.227345 -0.661486 0.208089 0.224085 0.227413 -0.661935 0.226682 0.222971 0.208416 -0.185039 -0.166953 0.152315 -0.194842 0.154134 -0.075231 0.161736 -0.311565 0.274685 0.232368 0.232496 0.501496 -0.474712 1.00000 -10.22576 -10.22250 -10.22000 -10.21340 -10.21146 -10.20074 -10.20004 -10.20002 -10.19989 -10.19958 -10.19950 -10.19913 -10.19774 -10.18871 -6.60542 -4.76697 -4.76696 -4.76457 -4.17338 -2.36161 -2.34036 -2.34015 -1.16708 -0.90897 -0.85781 -0.81927 -0.80491 -0.79688 -0.77498 -0.77287 -0.74135 -0.73067 -0.71879 -0.71840 -0.70902 -0.67710 -0.64159 -0.62861 -0.60531 -0.57761 -0.57660 -0.56776 -0.53616 -0.53075 -0.50440 -0.49512 -0.47904 -0.47102 -0.46354 -0.46002 -0.45376 -0.45344 -0.44818 -0.44386 -0.44179 -0.43318 -0.42769 -0.42715 -0.42661 -0.41723 -0.41306 -0.40712 -0.39777 -0.39498 -0.38409 -0.37402 -0.37248 -0.37019 -0.36872 -0.36598 -0.35620 -0.35299 -0.35085 -0.32496 -0.31676 -0.31556 -0.31342 -0.30959 -0.29583 -0.28272 -0.26430 -0.25194 -0.23250 -0.07363 -0.03056 -0.02160 -0.01520 -0.01265 -0.01187 -0.00519 0.01785 0.03124 0.03968 0.05137 0.05202 0.05956 0.08059 0.08509 0.08710 0.09334 0.09675 0.09968 0.10239 0.10634 0.11093 0.11667 0.12031 0.12612 0.13089 0.13381 0.13977 0.14313 0.14906 0.15222 0.15483 0.15686 0.16051 0.16727 0.17277 0.17667 0.18187 0.18278 0.19021 0.19196 0.19695 0.20342 0.20474 0.20636 0.21608 0.22117 0.22473 0.23296 0.24248 0.25244 0.26396 0.27476 0.28004 0.28584 0.30137 0.32887 0.33911 0.34406 0.35802 0.37018 0.38266 0.39458 0.39893 0.40300 0.43478 0.44737 0.45664 0.46371 0.46747 0.48274 0.49109 0.49952 0.50224 0.50773 0.51704 0.52121 0.52768 0.53744 0.54770 0.55923 0.57386 0.57844 0.58198 0.59020 0.59288 0.59631 0.60363 0.60884 0.61781 0.61908 0.62162 0.62393 0.62840 0.63416 0.64102 0.64938 0.65701 0.66481 0.67585 0.68229 0.68975 0.69174 0.69325 0.70058 0.70296 0.70921 0.71992 0.73420 0.73963 0.76091 0.76633 0.77790 0.77965 0.78915 0.78955 0.80379 0.81029 0.81298 0.81772 0.81909 0.82911 0.83742 0.84447 0.85249 0.85749 0.86259 0.86955 0.87221 0.87287 0.88045 0.88292 0.89309 0.89483 0.89912 0.90243 0.91155 0.91389 0.92100 0.92438 0.93010 0.93534 0.94200 0.95026 0.96063 0.96653 0.97308 0.98343 0.99009 0.99451 1.00889 1.01559 1.02273 1.03034 1.03470 1.04242 1.05370 1.07342 1.08661 1.10374 1.11077 1.11899 1.13015 1.14743 1.16779 1.17458 1.18859 1.21162 1.23192 1.23795 1.25896 1.28771 1.29400 1.31912 1.32489 1.32722 1.33619 1.36500 1.37397 1.39038 1.42096 1.43009 1.43363 1.44625 1.45553 1.47266 1.48443 1.48727 1.50931 1.56052 1.57982 1.59468 1.62449 1.65047 1.67433 1.67843 1.68498 1.71430 1.72769 1.73812 1.73963 1.75894 1.77230 1.77474 1.78861 1.79467 1.80193 1.80880 1.82817 1.85164 1.87627 1.88251 1.89360 1.90807 1.91055 1.93801 1.95020 1.96018 1.97853 1.99233 2.00049 2.02188 2.03909 2.04778 2.05036 2.07342 2.07996 2.08375 2.10006 2.10916 2.14510 2.17905 2.18512 2.20794 2.20892 2.21092 2.21961 2.22915 2.23447 2.23566 2.23860 2.24365 2.24471 2.25726 2.26149 2.26276 2.26488 2.27535 2.28535 2.29757 2.33629 2.36969 2.38116 2.38629 2.40298 2.45493 2.46616 2.47793 2.50698 2.52449 2.54227 2.61611 2.64788 2.66115 2.67787 2.70665 2.71931 2.72977 2.75641 2.75681 2.81444 2.83569 2.86006 2.93875 2.97008 3.02353 3.19739 3.42303 19.82569 43.63240 43.70290 43.92739 87.90880 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 C C C C H H C C C H H H C C H H H C H H H P C H H H C H H H C H H H Au C H C H Br C C H H H H O 0.090261 0.120857 -0.197136 -0.141401 0.198053 0.152480 0.071130 -0.359992 -0.410366 0.192252 0.200690 0.185687 -0.101740 -0.500440 0.154164 0.187373 0.174220 -0.481116 0.164988 0.173890 0.190511 0.657370 -0.656287 0.202719 0.216871 0.216296 -0.655852 0.203549 0.214884 0.216900 -0.654138 0.215748 0.215393 0.203166 -0.118035 -0.152293 0.152353 -0.187863 0.150699 -0.121415 0.216876 -0.257788 0.253055 0.233611 0.221725 0.499297 -0.551209 1.00000 9.48222287e-01 1.93384325e+00 -1.65603738e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.4101 4.9153 -4.2092 6.9056 -146.0887 -45.9893 -143.7815 6.7132 1.9501 -11.1947 -34.1356 65.9639 -31.8283 6.7132 1.9501 -11.1947 -145.2550 -100.8713 -35.2616 -77.0327 -50.8421 -12.3087 -88.4524 -18.4122 -58.0008 2.7391 -3382.6308 -6265.8528 -1069.5769 -500.3752 -27.9017 -490.5880 -399.2183 13.7101 -324.6649 -1862.5233 -868.3380 -1356.0571 -115.2276 21.5985 -224.8190 0 -1228.8936095 7.299E-9 4.928E-6 -25.3789656,49.0425425,-23.663577,4.9910889,1.4498327,-8.3230127 C01 [X(C17H26Au1Br1O1P1)] -0.2866059 1.1707632 -1.6646624 0.000015645 -0.000000840 -0.000009068 -0.000009204 -0.000001793 0.000000231 -0.000000316 -0.000002764 -0.000004160 0.000003723 -0.000003780 -0.000002391 -0.000002048 -0.000003454 0.000002417 -0.000000016 -0.000005099 -0.000003363 0.000014098 -0.000010467 0.000006472 -0.000007572 0.000002395 0.000003510 -0.000004522 -0.000008439 0.000004309 -0.000002884 -0.000001250 -0.000002016 0.000001876 -0.000000802 0.000000664 0.000007173 0.000003298 -0.000000450 0.000009968 0.000004631 0.000000053 -0.000000796 -0.000005867 -0.000000215 0.000005917 0.000003205 0.000000032 0.000007863 0.000002153 -0.000002862 0.000009576 0.000002795 -0.000001953 -0.000001473 0.000001736 -0.000001174 0.000006727 -0.000000281 -0.000002667 0.000006170 0.000001078 -0.000003888 0.000005027 -0.000000272 0.000001023 -0.000010526 0.000004278 -0.000000950 -0.000003349 0.000000012 0.000007569 -0.000006507 0.000005532 0.000008171 -0.000005684 0.000009375 0.000002820 -0.000003853 0.000001092 0.000001822 -0.000001518 -0.000001282 -0.000005548 -0.000004302 -0.000000904 0.000001856 -0.000005028 0.000002341 0.000005119 -0.000006341 -0.000001217 0.000001296 -0.000010835 -0.000003386 0.000002776 -0.000005659 0.000000903 0.000000891 -0.000003746 -0.000002663 0.000003626 -0.000008015 -0.000000324 0.000001742 0.000002131 0.000002982 0.000005418 -0.000001307 -0.000006826 -0.000000467 -0.000001821 -0.000003814 -0.000002026 -0.000000511 -0.000003428 -0.000003034 0.000002240 -0.000003799 -0.000004279 -0.000000038 0.000005212 0.000000331 -0.000001043 0.000013095 -0.000010058 0.000003841 -0.000009827 -0.000007621 -0.000000671 0.000001183 0.000002579 -0.000001375 0.000004062 -0.000002500 -0.000001232 0.000001251 -0.000000037 0.000002425 0.000008550 0.000003561 0.000007789 0.000001419 0.000002438 528.0256109999999 AuxInfo=1/0/N:14,18,42,4,36,38,3,9,8,13,1,2,7,41,40,47;23,27,31,22;35/E:(1,2);(1,2,3);/CRV:4.3,5.3,6.3,7.3,9.2,11.3,12.3,13.3,16.3;;/rA:47nC3C3C3C3HHC3C3CHHHCCHHHCHHHP4CHHHCHHHCHHHAuC3HC3HBrCCHHHHO3/rB:s1;s2;;s3;s4;s2;s7;s1;s9;s9;;s12;s13;s14;s14;s14;s13;s18;s18;s18;;s22;s23;s23;s23;s22;s27;s27;s27;s22;s31;s31;s31;s8s22;s3s4;s36;s1s4;s38;s8;s7s9s13;;s42;s42;s42;;s41s42s46;/rC:2.7922,2.3712,-.2105;2.0168,1.2148,-.0318;2.6611,-.0262,.0743;4.8122,1.0701,-.2153;2.0883,-.9326,.2407;5.8942,1.005,-.2837;.5734,1.5625,.0429;-.4396,.662,.0571;1.9338,3.6047,-.2658;1.9469,4.0594,-1.263;2.2742,4.3805,.4247;-1.0494,3.2393,1.5346;-.0567,3.6766,1.4096;-.2073,5.2086,1.3935;-.9265,5.5655,.6443;-.5982,5.5363,2.3614;.7457,5.7233,1.2333;.809,3.2246,2.6006;1.8227,3.6368,2.5526;.3492,3.5799,3.5277;.8815,2.1345,2.6522;-.4118,-3.7448,-.1805;-2.0372,-4.54,.1324;-1.9467,-5.629,.0619;-2.3916,-4.2677,1.1305;-2.7628,-4.187,-.6059;.7294,-4.5258,1.0281;.708,-5.6154,.9245;1.7466,-4.1632,.8542;.4282,-4.2501,2.0428;.1157,-4.4075,-1.8098;-.5708,-4.0551,-2.5848;1.122,-4.0481,-2.043;.1141,-5.5023,-1.7922;-.424,-1.4078,-.0597;4.0506,-.0904,-.0232;4.5471,-1.0531,.0614;4.1802,2.3121,-.3041;4.7607,3.2208,-.4385;-2.318,1.3171,.1383;.524,3.0926,.1049;-.3856,3.0597,-2.3901;-.4984,1.983,-2.3115;-1.2226,3.511,-2.9193;.573,3.3386,-2.8267;-.5234,4.5521,-.9999;-.4781,3.5745,-1.0068;/R:/0/N:14,18,42,23,27,31,4,36,38,3,9,13,1,2,7,8,41,35,40,47,22/E:(1,2)(4,5,6)/CRV:7.3,8.3,9.3,10.3,13.3,14.3,15.3,16.3,18.2,20.3,21.4 Gaussian 09 GINC-KIMIK6015 ACATAFFO opt freq EM64L-G09RevD.01 RB3LYP GenECP Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/GenECP Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 528.0256109999999 AuxInfo=1/0/N:14,18,42,4,36,38,3,9,8,13,1,2,7,41,40,47;23,27,31,22;35/E:(1,2);(1,2,3);/CRV:4.3,5.3,6.3,7.3,9.2,11.3,12.3,13.3,16.3;;/rA:47nC3C3C3C3HHC3C3CHHHCCHHHCHHHP4CHHHCHHHCHHHAuC3HC3HBrCCHHHHO3/rB:s1;s2;;s3;s4;s2;s7;s1;s9;s9;;s12;s13;s14;s14;s14;s13;s18;s18;s18;;s22;s23;s23;s23;s22;s27;s27;s27;s22;s31;s31;s31;s8s22;s3s4;s36;s1s4;s38;s8;s7s9s13;;s42;s42;s42;;s41s42s46;/rC:2.7922,2.3712,-.2105;2.0168,1.2148,-.0318;2.6611,-.0262,.0743;4.8122,1.0701,-.2153;2.0883,-.9326,.2407;5.8942,1.005,-.2837;.5734,1.5625,.0429;-.4396,.662,.0571;1.9338,3.6047,-.2658;1.9469,4.0594,-1.263;2.2742,4.3805,.4247;-1.0494,3.2393,1.5346;-.0567,3.6766,1.4096;-.2073,5.2086,1.3935;-.9265,5.5655,.6443;-.5982,5.5363,2.3614;.7457,5.7233,1.2333;.809,3.2246,2.6006;1.8227,3.6368,2.5526;.3492,3.5798,3.5277;.8815,2.1345,2.6522;-.4118,-3.7448,-.1805;-2.0372,-4.54,.1324;-1.9467,-5.629,.0619;-2.3916,-4.2677,1.1305;-2.7628,-4.187,-.6059;.7294,-4.5258,1.0281;.708,-5.6154,.9245;1.7466,-4.1632,.8542;.4282,-4.2501,2.0428;.1157,-4.4075,-1.8098;-.5708,-4.0551,-2.5848;1.122,-4.0481,-2.043;.1141,-5.5023,-1.7922;-.424,-1.4078,-.0597;4.0506,-.0904,-.0232;4.5471,-1.0531,.0614;4.1802,2.3121,-.3041;4.7607,3.2208,-.4385;-2.318,1.3171,.1383;.524,3.0926,.1049;-.3856,3.0597,-2.3901;-.4984,1.983,-2.3115;-1.2226,3.511,-2.9193;.573,3.3386,-2.8267;-.5234,4.5521,-.9999;-.4781,3.5745,-1.0068;/R:/0/N:14,18,42,23,27,31,4,36,38,3,9,13,1,2,7,8,41,35,40,47,22/E:(1,2)(4,5,6)/CRV:7.3,8.3,9.3,10.3,13.3,14.3,15.3,16.3,18.2,20.3,21.4 opt freq Redundant internal coordinates found in file. 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 12 12 12 12 1 1 12 12 12 1 1 1 12 12 1 1 1 12 1 1 1 31 12 1 1 1 12 1 1 1 12 1 1 1 197 12 1 12 1 79 12 12 1 1 1 1 16 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 30.9737634 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 196.9666000 12.0000000 1.0078250 12.0000000 1.0078250 78.9183361 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 0 0 0 0 1 1 0 0 0 1 1 1 0 0 1 1 1 0 1 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 3 0 1 0 1 3 0 0 1 1 1 1 0 -3.6000000 -3.6000000 -3.6000000 -3.6000000 -1.0000000 -1.0000000 -3.6000000 -3.6000000 -3.6000000 -1.0000000 -1.0000000 -1.0000000 -3.6000000 -3.6000000 -1.0000000 -1.0000000 -1.0000000 -3.6000000 -1.0000000 -1.0000000 -1.0000000 -12.9400000 -3.6000000 -1.0000000 -1.0000000 -1.0000000 -3.6000000 -1.0000000 -1.0000000 -1.0000000 -3.6000000 -3.6000000 -1.0000000 -1.0000000 -1.0000000 -1.0000000 -5.6000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Structure from the checkpoint file: "AC01-Br-Int6.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 1 1 1 2 2 3 3 4 4 4 7 7 8 8 9 9 9 12 13 13 13 14 14 14 18 18 18 22 22 22 22 23 23 23 27 27 27 31 31 31 36 38 41 42 42 42 42 46 2 9 38 3 7 5 36 6 36 38 8 41 35 40 10 11 41 13 14 18 41 15 16 17 19 20 21 23 27 31 35 24 25 26 28 29 30 32 33 34 37 39 47 43 44 45 47 47 1.4037 1.5038 1.3923 1.4022 1.4866 1.0851 1.3944 1.0861 1.4013 1.3964 1.3555 1.5321 2.0731 1.991 1.0961 1.0929 1.5451 1.092 1.5395 1.5402 1.5429 1.0981 1.0941 1.095 1.0953 1.0942 1.0937 1.8363 1.8366 1.8364 2.3402 1.095 1.0936 1.0937 1.0948 1.0938 1.0938 1.0936 1.0937 1.0949 1.0864 1.0866 1.5723 1.0855 1.0882 1.0897 1.4788 0.9788 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 2 2 9 1 1 3 2 2 5 6 6 36 2 2 8 7 7 35 1 1 1 10 10 11 12 12 12 14 14 18 13 13 13 15 15 16 13 13 13 19 19 20 23 23 23 27 27 31 22 22 22 24 24 25 22 22 22 28 28 29 22 22 22 32 32 33 3 3 4 1 1 4 7 7 7 9 9 13 43 43 43 44 44 45 41 41 42 1 1 1 2 2 2 3 3 3 4 4 4 7 7 7 8 8 8 9 9 9 9 9 9 13 13 13 13 13 13 14 14 14 14 14 14 18 18 18 18 18 18 22 22 22 22 22 22 23 23 23 23 23 23 27 27 27 27 27 27 31 31 31 31 31 31 36 36 36 38 38 38 41 41 41 41 41 41 42 42 42 42 42 42 47 47 47 9 38 38 3 7 7 5 36 36 36 38 38 8 41 41 35 40 40 10 11 41 11 41 41 14 18 41 18 41 41 15 16 17 16 17 17 19 20 21 20 21 21 27 31 35 31 35 35 24 25 26 25 26 26 28 29 30 29 30 30 32 33 34 33 34 34 4 37 37 4 39 39 9 13 47 13 47 47 44 45 47 45 47 47 42 46 46 111.4125 121.615 126.9697 119.0054 110.4891 130.4904 120.5538 119.5596 119.884 120.0265 120.0167 119.9531 124.8013 105.4838 129.714 131.0774 119.1348 109.7507 111.5245 112.4092 103.8974 106.0561 111.5135 111.5843 108.1037 107.7577 106.7016 110.8016 113.8682 109.3465 113.2451 108.8932 112.5939 105.7982 108.5064 107.4299 112.0773 108.8843 111.4848 107.6896 108.4144 108.1457 104.7006 104.4276 114.776 104.5925 113.1977 114.0579 110.2742 109.5391 109.4148 109.4627 109.4151 108.71 110.4144 109.4086 109.402 109.4529 109.4642 108.6712 109.3996 109.563 110.2527 108.6979 109.4326 109.4702 120.8636 119.3902 119.7433 118.993 120.3561 120.65 106.9696 115.1091 107.3406 114.8852 108.0791 104.0065 111.5041 111.977 105.7298 112.0654 105.219 109.9211 120.9846 109.3075 110.9289 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A88 A89 8 8 35 35 22 22 3 3 -1 -2 180.1302 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 179.7016 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 9 9 38 38 2 2 2 38 38 38 2 2 9 9 1 1 7 7 1 1 3 3 2 2 5 5 6 6 38 38 6 6 36 36 2 2 41 41 2 2 2 8 8 8 7 7 7 40 40 40 1 1 1 10 10 10 11 11 11 12 12 12 18 18 18 41 41 41 12 12 12 14 14 14 41 41 41 12 12 12 14 14 14 18 18 18 27 27 27 31 31 31 35 35 35 23 23 23 31 31 31 35 35 35 23 23 23 27 27 27 35 35 35 7 7 9 9 13 13 43 43 44 44 45 45 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 4 4 4 4 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 41 41 41 41 41 41 42 42 42 42 42 42 2 2 2 2 9 9 9 9 9 9 38 38 38 38 3 3 3 3 7 7 7 7 36 36 36 36 36 36 36 36 38 38 38 38 8 8 8 8 41 41 41 41 41 41 22 22 22 22 22 22 41 41 41 41 41 41 41 41 41 14 14 14 14 14 14 14 14 14 18 18 18 18 18 18 18 18 18 41 41 41 41 41 41 41 41 41 23 23 23 23 23 23 23 23 23 27 27 27 27 27 27 27 27 27 31 31 31 31 31 31 31 31 31 47 47 47 47 47 47 47 47 47 47 47 47 3 7 3 7 10 11 41 10 11 41 4 39 4 39 5 36 5 36 8 41 8 41 4 37 4 37 3 37 3 37 1 39 1 39 35 40 35 40 9 13 47 9 13 47 23 27 31 23 27 31 7 13 47 7 13 47 7 13 47 15 16 17 15 16 17 15 16 17 19 20 21 19 20 21 19 20 21 7 9 47 7 9 47 7 9 47 24 25 26 24 25 26 24 25 26 28 29 30 28 29 30 28 29 30 32 33 34 32 33 34 32 33 34 42 46 42 46 42 46 41 46 41 46 41 46 -178.4781 0.2521 0.952 179.6823 -112.4191 128.6187 7.8251 68.1883 -50.7739 -171.5675 -0.1061 -179.7596 179.2299 -0.4236 178.2752 -1.1367 -0.1608 -179.5727 171.99 -8.3445 -9.4702 170.1953 0.5043 179.8766 -178.9116 0.4607 179.6523 0.2821 0.3509 -179.0193 -179.8488 -0.1964 -0.5474 179.105 -1.7156 -179.2537 178.7035 1.1653 12.9223 -116.0448 128.7195 -167.4347 63.5982 -51.6375 171.2245 51.2077 -68.2978 -10.8884 -130.9052 109.5893 -12.5805 116.5154 -127.8843 107.6712 -123.2329 -7.6327 -133.9271 -4.8312 110.7691 -54.287 63.1116 -177.8541 -172.1558 -54.7572 64.2771 64.0909 -178.5105 -59.4761 -179.2332 -60.2012 59.0324 -61.1536 57.8784 177.112 65.1553 -175.8127 -56.5791 -55.7691 179.2924 61.3693 -174.9472 60.1143 -57.8088 60.5155 -64.423 177.6539 -55.0469 65.4837 -175.4395 54.6137 175.1443 -65.7789 -179.7702 -59.2395 59.8372 54.9426 175.4659 -65.5905 -54.5981 65.9252 -175.1312 -179.3394 -58.8161 60.1275 65.5508 -175.3821 -54.8404 175.2902 -65.6426 54.8991 -60.5167 58.5505 179.0921 -48.6281 -179.3111 66.4322 -64.2509 -171.0438 58.2731 58.7163 -171.3002 176.8346 -53.1819 -62.3222 67.6614 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00102 0.00122 0.00173 0.00189 0.00201 0.00227 0.00242 0.00285 0.00420 0.00819 0.00876 0.01165 0.01256 0.01510 0.01617 0.01714 0.01744 0.01774 0.01929 0.02100 0.02199 0.02451 0.02761 0.02794 0.03119 0.03583 0.03783 0.04046 0.04074 0.04154 0.04166 0.04199 0.04212 0.04354 0.04418 0.04679 0.04737 0.04743 0.04764 0.04876 0.04926 0.05195 0.06223 0.06364 0.06580 0.06971 0.07225 0.07363 0.07483 0.08021 0.08593 0.09101 0.09605 0.09993 0.10476 0.11161 0.11416 0.11454 0.11564 0.11599 0.11694 0.11807 0.12259 0.12501 0.12533 0.12649 0.12756 0.12825 0.13664 0.13952 0.14343 0.14733 0.14834 0.15122 0.15198 0.15261 0.15812 0.16517 0.16943 0.17946 0.18514 0.18895 0.19084 0.19251 0.19318 0.19915 0.20103 0.20794 0.21331 0.21479 0.21566 0.21684 0.22120 0.23415 0.26664 0.27196 0.28821 0.29691 0.30189 0.31257 0.32074 0.32151 0.33194 0.33466 0.34038 0.34185 0.34221 0.34249 0.34319 0.34355 0.34516 0.34547 0.34553 0.34793 0.34883 0.35040 0.35043 0.35074 0.35095 0.35103 0.35715 0.35941 0.36109 0.36169 0.36273 0.36362 0.37156 0.38783 0.41570 0.45068 0.47090 0.47723 0.50796 0.59336 0.75610 Angle between quadratic step and forces= 69.09 degrees. 1 2 0.00059140 0.00000036 0.00000035 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 2.65267 2.84179 2.63114 2.64983 2.80931 2.05052 2.63509 2.05237 2.64813 2.63877 2.56151 2.89521 3.91766 3.76254 2.07126 2.06536 2.91979 2.06349 2.90919 2.91054 2.91567 2.07516 2.06759 2.06921 2.06985 2.06769 2.06685 3.47019 3.47061 3.47024 4.42225 2.06929 2.06655 2.06686 2.06879 2.06700 2.06691 2.06669 2.06677 2.06915 2.05309 2.05347 2.97127 2.05131 2.05637 2.05918 2.79453 1.84959 1.94452 2.12258 2.21604 2.07704 1.92840 2.27749 2.10406 2.08671 2.09237 2.09486 2.09469 2.09358 2.17819 1.84104 2.26394 2.28773 2.07930 1.91551 1.94647 1.96191 1.81335 1.85103 1.94628 1.94751 1.88677 1.88073 1.86229 1.93385 1.98737 1.90846 1.97650 1.90054 1.96513 1.84653 1.89379 1.87501 1.95612 1.90039 1.94578 1.87954 1.89219 1.88750 1.82737 1.82260 2.00322 1.82548 1.97567 1.99069 1.92465 1.91182 1.90965 1.91048 1.90965 1.89735 1.92710 1.90954 1.90942 1.91031 1.91051 1.89667 1.90938 1.91224 1.92427 1.89714 1.90996 1.91062 2.10947 2.08375 2.08991 2.07682 2.10061 2.10574 1.86697 2.00903 1.87345 2.00513 1.88634 1.81526 1.94611 1.95437 1.84533 1.95591 1.83642 1.91849 2.11158 1.90778 1.93607 3.14387 3.13638 -3.11503 0.00440 0.01662 3.13605 -1.96208 2.24482 0.13657 1.19011 -0.88617 -2.99442 -0.00185 -3.13740 3.12815 -0.00739 3.11149 -0.01984 -0.00281 -3.13413 3.00179 -0.14564 -0.16529 2.97047 0.00880 3.13944 -3.12260 0.00804 3.13552 0.00492 0.00612 -3.12448 -3.13895 -0.00343 -0.00955 3.12597 -0.02994 -3.12857 3.11896 0.02034 0.22554 -2.02536 2.24658 -2.92229 1.11000 -0.90125 2.98843 0.89374 -1.19202 -0.19004 -2.28473 1.91269 -0.21957 2.03358 -2.23200 1.87922 -2.15082 -0.13322 -2.33747 -0.08432 1.93328 -0.94749 1.10150 -3.10414 -3.00469 -0.95569 1.12185 1.11860 -3.11560 -1.03805 -3.12821 -1.05071 1.03031 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2.902560 3.041210 3.866691 3.127904 2.905971 3.047389 3.133167 3.868502 0.000000 7.631807 6.401982 5.809333 7.801231 4.980404 8.526163 6.306487 5.408084 8.385871 8.598331 9.397329 8.390892 8.717692 10.088323 10.154256 10.791733 10.579617 9.043548 9.554438 9.823499 8.236905 2.429502 3.125522 3.372772 4.142936 2.956073 3.868523 4.047895 4.148372 4.738246 1.093643 0.000000 6.881492 5.704688 4.798718 6.569195 3.981872 7.169563 6.010897 5.388252 7.898241 8.186599 8.857633 8.403588 8.542819 9.963023 10.190100 10.687317 10.312887 8.634355 8.981544 9.477062 7.767039 2.431755 3.867141 4.043099 4.739616 4.144387 3.132717 3.381398 2.965981 4.149199 1.093687 1.777385 0.000000 8.465593 7.199922 6.321338 8.231376 5.377042 8.833438 7.313736 6.459483 9.411613 9.750169 10.356162 9.425383 9.722797 11.179226 11.380490 11.815758 11.643344 9.794812 10.262584 10.528172 8.869203 2.441976 3.042797 2.775070 4.042912 3.378508 3.047412 2.783225 3.385542 4.046507 1.094946 1.786550 1.787001 0.000000 4.964628 3.582774 3.382968 5.794985 2.574402 6.766872 3.134995 2.073139 5.543153 6.079444 6.404591 4.952663 5.305154 6.777553 7.026736 7.356188 7.341192 5.482370 6.108998 6.192232 4.648292 2.340152 3.528493 4.489105 3.669726 3.673189 3.497883 4.466962 3.624752 3.636685 3.514587 3.661400 3.646131 4.478408 0.000000 2.770945 2.416588 1.394428 1.401330 2.151653 2.160191 3.850683 4.553531 4.265384 4.814929 4.831691 6.286850 5.754396 6.943787 7.563481 7.678407 6.804435 5.327398 5.048834 6.307158 4.706529 5.770000 7.542230 8.164029 7.764172 7.971473 5.639858 6.526605 4.760872 5.890160 6.108457 6.605920 5.321633 6.922012 4.664628 0.000000 3.857349 3.399135 2.147502 2.157485 2.468266 2.483809 4.757327 5.273389 5.350804 5.886623 5.900991 7.205291 6.736622 7.974151 8.608437 8.670883 7.857675 6.222442 5.968556 7.148540 5.505409 5.647564 7.450993 7.944106 7.721510 7.981329 5.250600 6.024803 4.259590 5.577890 5.864413 6.496737 5.012996 6.548515 4.985172 1.086450 0.000000 1.392337 2.440936 2.813903 1.396377 3.898787 2.155628 3.700139 4.918887 2.591999 2.993310 2.905559 5.620440 4.769648 5.524615 6.128776 6.350844 5.078902 4.542489 3.933619 5.564728 4.433128 7.601812 9.262703 10.036599 9.409505 9.514913 7.774211 8.741277 7.013771 7.915057 7.996251 8.265232 7.268279 8.933746 5.924119 2.422314 3.404769 0.000000 2.156072 3.423184 3.900482 2.162812 4.985317 2.493656 4.529363 5.816888 2.858093 3.049659 2.876284 6.136070 5.179828 5.655864 6.246146 6.474484 5.017719 4.985141 4.213281 5.943157 5.077491 8.679915 10.332839 11.115677 10.473465 10.559634 8.854984 9.816290 8.079520 8.985663 9.035890 9.271980 8.285583 9.975734 6.960454 3.411817 4.308263 1.086648 0.000000 5.229481 4.339401 5.157524 7.143278 4.948476 8.228955 2.903375 1.991049 4.845020 5.260600 5.527599 2.693270 3.506666 4.601508 4.499001 5.069700 5.477247 4.413554 5.324945 4.870458 4.150256 5.418335 5.863860 6.956460 5.672720 5.571950 6.649639 7.604905 6.860592 6.493292 6.518400 6.271278 6.736244 7.493133 3.324445 6.524328 7.263170 6.588784 7.352896 0.000000 2.401020 2.402792 3.780829 4.752055 4.320595 5.774788 1.532078 2.615048 1.545087 2.197894 2.196417 2.131028 1.542904 2.583170 2.917206 3.510445 2.871128 2.515399 2.823873 3.461731 2.744969 6.907014 8.050882 9.064869 7.982819 8.018702 7.676808 8.748378 7.396121 7.594741 7.751372 7.715033 7.480617 8.811287 4.602065 4.752376 5.777013 3.760883 4.273380 3.351145 0.000000 3.914515 3.838911 4.987829 5.975453 5.383327 6.935047 3.013426 3.426460 3.192051 2.776785 4.091674 3.984458 3.863429 4.354805 3.972203 5.362382 4.637139 5.134276 5.444213 5.985813 5.280769 7.154382 8.176009 9.162082 8.373137 7.832562 8.394479 9.350970 8.200176 8.587619 7.506525 7.119910 7.274246 8.597444 5.038970 5.933462 6.874370 5.075113 5.506310 3.628191 2.655766 0.000000 3.923462 3.480516 4.439759 5.781925 4.658950 6.777468 2.620881 2.712706 3.568010 3.375038 4.574096 4.083486 4.112209 4.921005 4.664161 5.871355 5.301296 5.232578 5.637601 6.112675 5.154245 6.112011 7.133744 8.103903 7.382575 6.790051 7.417861 8.346430 7.268963 7.659688 6.439500 6.044680 6.250724 7.528245 4.071100 5.498127 6.348699 5.101703 5.718304 3.123500 2.848766 1.085506 0.000000 4.975470 4.909576 6.046128 7.048982 6.379092 7.992146 3.974488 4.193864 4.124621 3.618008 4.915856 4.465548 4.486213 4.744750 4.124054 5.690167 5.100253 5.888840 6.263465 6.636156 6.112600 7.797750 8.648405 9.641119 8.847306 8.184262 9.164131 10.089227 9.052531 9.358540 8.107031 7.601430 7.962659 9.181289 5.745390 7.011696 7.937518 6.120958 6.483695 3.919471 3.517246 1.088184 1.796795 0.000000 3.564409 3.795583 4.908878 5.471389 5.472465 6.342483 3.374725 4.062689 2.912128 2.202790 3.814551 4.654333 4.296114 4.681363 4.388037 5.754802 4.711647 5.433545 5.530536 6.362837 5.618119 7.625413 8.811465 9.752475 9.072112 8.526043 8.759666 9.708931 8.438187 9.017847 7.825926 7.485537 7.448388 8.913031 5.583760 5.631268 6.589462 4.519792 4.822239 4.608223 2.942233 1.089669 1.803059 1.806217 0.000000 4.046384 4.304431 5.679424 6.419446 6.200214 7.367552 3.350851 4.032073 2.733948 2.532735 3.144104 2.902384 2.605770 2.501778 1.972946 3.503202 2.822993 4.062150 4.354535 4.712260 4.599657 8.338082 9.286617 10.334856 9.263801 9.030074 9.385671 10.421069 9.195010 9.361829 9.018867 8.752077 8.818130 10.105767 6.034488 6.590081 7.632503 5.256019 5.478123 3.870611 2.108994 2.044228 2.884743 2.292839 2.451943 0.000000 3.574514 3.569813 4.897745 5.906437 5.334460 6.908779 2.501090 3.100952 2.523357 2.486310 3.205304 2.626322 2.455012 2.916335 2.625126 3.899784 3.336669 3.846089 4.238739 4.609334 4.160621 7.366081 8.341073 9.380987 8.350372 8.100638 8.438762 9.465221 8.263439 8.446659 8.044208 7.791580 7.857298 9.129922 5.071792 5.908325 6.914338 4.877192 5.281424 3.129263 1.572329 1.478800 2.058044 2.053256 2.114787 0.978762 0.000000 0.2677702 0.1278374 0.0979937 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= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Defaulting to unpruned grid for atomic number 79. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 387 390 391 391 391 MxSgAt= 47 MxSgA2= 47. 1 Closed 1 1 1 -1228.89360952599 -1228.89360953 1 1.124148808447e+03 -6.895590156377e+03 2.501405064162e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep R1 ints in memory in canonical form, NReq=2412246605. IVT= 483344 IEndB= 483344 NGot= 2621440000 MDV= 240008136 LenX= 240008136 LenY= 239852459 Requested convergence on RMS density matrix=1.00D-08 within 100 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 69006 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Using compressed storage, NAtomX= 47. Will process 48 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 8.9300, EpsInf= 2.0283) Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 2621439155 using IRadAn= 2. Defaulting to unpruned grid for atomic number 79. Generate precomputed XC quadrature information. Keep R1 ints in memory in canonical form, NReq=2411777748. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 69006 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. Defaulting to unpruned grid for atomic number 79. Defaulting to unpruned grid for atomic number 79. Defaulting to unpruned grid for atomic number 79. Defaulting to unpruned grid for atomic number 79. Defaulting to unpruned grid for atomic number 79. Defaulting to unpruned grid for atomic number 79. Defaulting to unpruned grid for atomic number 79. Defaulting to unpruned grid for atomic number 79. There are 144 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 141 vectors produced by pass 0 Test12= 2.49D-14 1.00D-09 XBig12= 3.92D+02 1.16D+01. AX will form 141 AO Fock derivatives at one time. 141 vectors produced by pass 1 Test12= 2.49D-14 1.00D-09 XBig12= 3.14D+01 1.19D+00. 141 vectors produced by pass 2 Test12= 2.49D-14 1.00D-09 XBig12= 6.34D-01 1.12D-01. 141 vectors produced by pass 3 Test12= 2.49D-14 1.00D-09 XBig12= 2.55D-03 6.02D-03. 141 vectors produced by pass 4 Test12= 2.49D-14 1.00D-09 XBig12= 4.09D-06 2.72D-04. 93 vectors produced by pass 5 Test12= 2.49D-14 1.00D-09 XBig12= 4.08D-09 4.83D-06. 13 vectors produced by pass 6 Test12= 2.49D-14 1.00D-09 XBig12= 3.14D-12 1.40D-07. 3 vectors produced by pass 7 Test12= 2.49D-14 1.00D-09 XBig12= 2.78D-15 4.80D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 814 with 144 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 343.56 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 405.720 14.308 389.249 -4.755 0.529 235.702 478.786 9.985 426.899 -6.923 -6.021 277.808 (Enter /mnt/data/applications/G09/g09/l716.exe) PT6178.600S 2022-04-20T22:04:02.000 -10.22576 -10.22250 -10.22000 -10.21340 -10.21146 -10.20074 -10.20004 -10.20002 -10.19989 -10.19958 -10.19950 -10.19913 -10.19774 -10.18871 -6.60542 -4.76697 -4.76696 -4.76457 -4.17338 -2.36161 -2.34036 -2.34014 -1.16708 -0.90897 -0.85781 -0.81927 -0.80491 -0.79688 -0.77498 -0.77287 -0.74135 -0.73067 -0.71879 -0.71840 -0.70902 -0.67710 -0.64159 -0.62861 -0.60531 -0.57761 -0.57660 -0.56776 -0.53616 -0.53075 -0.50440 -0.49512 -0.47904 -0.47102 -0.46354 -0.46002 -0.45376 -0.45344 -0.44818 -0.44386 -0.44179 -0.43318 -0.42769 -0.42715 -0.42661 -0.41723 -0.41306 -0.40712 -0.39777 -0.39498 -0.38409 -0.37402 -0.37248 -0.37019 -0.36872 -0.36598 -0.35620 -0.35299 -0.35085 -0.32496 -0.31676 -0.31556 -0.31342 -0.30959 -0.29583 -0.28272 -0.26430 -0.25194 -0.23250 -0.07363 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0.85749 0.86259 0.86955 0.87221 0.87287 0.88045 0.88292 0.89309 0.89483 0.89912 0.90243 0.91155 0.91389 0.92100 0.92438 0.93010 0.93534 0.94200 0.95026 0.96063 0.96653 0.97308 0.98343 0.99009 0.99451 1.00889 1.01559 1.02273 1.03034 1.03470 1.04242 1.05370 1.07342 1.08661 1.10374 1.11077 1.11899 1.13015 1.14743 1.16779 1.17458 1.18859 1.21162 1.23192 1.23795 1.25896 1.28771 1.29400 1.31912 1.32489 1.32722 1.33619 1.36500 1.37397 1.39038 1.42096 1.43009 1.43363 1.44625 1.45553 1.47266 1.48443 1.48727 1.50931 1.56052 1.57982 1.59468 1.62449 1.65047 1.67433 1.67843 1.68498 1.71430 1.72769 1.73812 1.73963 1.75894 1.77230 1.77474 1.78861 1.79467 1.80193 1.80880 1.82817 1.85164 1.87627 1.88251 1.89360 1.90807 1.91055 1.93801 1.95020 1.96018 1.97853 1.99233 2.00049 2.02188 2.03909 2.04778 2.05036 2.07342 2.07996 2.08375 2.10006 2.10916 2.14510 2.17905 2.18512 2.20794 2.20892 2.21092 2.21961 2.22915 2.23447 2.23566 2.23860 2.24365 2.24471 2.25726 2.26149 2.26276 2.26488 2.27535 2.28535 2.29757 2.33629 2.36969 2.38116 2.38629 2.40298 2.45493 2.46616 2.47793 2.50698 2.52449 2.54227 2.61611 2.64788 2.66115 2.67787 2.70665 2.71931 2.72977 2.75641 2.75681 2.81444 2.83569 2.86006 2.93875 2.97008 3.02353 3.19739 3.42303 19.82569 43.63240 43.70290 43.92740 87.90880 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 C C C C H H C C C H H H C C H H H C H H H P C H H H C H H H C H H H Au C H C H Br C C H H H H O 0.090262 0.120858 -0.197137 -0.141403 0.198053 0.152480 0.071129 -0.359989 -0.410366 0.192252 0.200690 0.185687 -0.101740 -0.500440 0.154164 0.187373 0.174220 -0.481116 0.164988 0.173890 0.190511 0.657370 -0.656287 0.202719 0.216871 0.216296 -0.655852 0.203549 0.214884 0.216900 -0.654138 0.215748 0.215393 0.203166 -0.118035 -0.152294 0.152354 -0.187864 0.150699 -0.121416 0.216876 -0.257788 0.253055 0.233611 0.221725 0.499297 -0.551209 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 7 8 9 13 14 18 22 23 27 31 35 36 38 40 41 42 47 C C C C C C C C C C P C C C Au C C Br C C O 0.090262 0.120858 0.000916 0.011077 0.071129 -0.359989 -0.017423 0.083948 0.015318 0.048274 0.657370 -0.020401 -0.020518 -0.019832 -0.118035 0.000060 -0.037164 -0.121416 0.216876 0.450602 -0.051912 1.00000 9.48217317e-01 1.93384632e+00 -1.65603601e+00 4.05719526e+02 1.43080387e+01 3.89248576e+02 -4.75472445e+00 5.29492755e-01 2.35701854e+02 -19.6615 -5.4632 0.0003 0.0011 0.0011 6.6408 18.8440 30.9050 36.6098 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 17.1212 30.6360 35.3702 47.2860 49.9018 71.0879 80.4530 97.8741 106.5600 118.3240 129.4304 134.4091 154.1006 157.1360 170.2546 187.0675 195.4220 199.6561 209.2931 210.5255 215.9707 223.0178 226.1768 246.1676 249.5020 250.9264 288.2437 320.1094 333.9499 351.1713 352.0544 364.8204 414.3780 432.9492 448.4698 481.0876 504.6372 571.4814 579.5936 588.3859 629.6702 667.0339 676.8228 701.8744 718.0327 738.7165 739.9847 741.3570 764.4205 794.1049 820.7573 840.2964 870.6811 882.5417 884.5696 886.7480 922.9628 930.1452 955.7488 959.2925 984.5969 986.5360 989.5496 995.2686 998.9231 1002.9912 1034.9449 1062.7137 1073.1314 1125.4315 1141.3941 1183.7497 1195.1766 1197.3111 1198.7898 1210.1328 1218.1406 1247.4221 1256.8742 1307.7736 1342.2057 1350.8166 1354.4251 1362.1695 1372.6416 1377.3671 1391.1272 1404.9325 1441.5884 1459.4968 1475.6339 1476.8582 1477.9037 1478.3409 1485.7954 1488.2090 1492.1106 1496.4421 1504.8415 1507.5880 1512.0888 1517.1240 1519.2598 1528.3891 1531.1534 1546.8001 1589.5429 1635.4590 1659.9456 3040.5016 3061.9243 3063.3393 3063.4891 3064.5726 3064.7369 3105.8958 3119.6634 3121.1145 3123.1317 3133.4704 3143.0022 3144.2307 3148.6174 3149.6521 3151.1633 3156.3024 3157.0800 3158.4200 3189.3664 3195.6246 3204.4347 3216.8565 3225.0547 3258.0441 3643.1080 4.5588 4.5236 3.6171 3.1510 5.5941 2.2099 4.4850 5.0989 1.6625 5.2760 3.7673 2.8720 3.3478 3.6059 3.4810 3.5946 1.0736 3.3113 1.1559 1.1305 2.5684 1.3129 2.4772 1.3907 2.5595 2.3072 3.1166 2.8982 2.6386 3.9559 3.8079 4.4923 4.9104 2.8171 2.6582 3.4092 3.3423 3.7314 4.7459 4.6117 4.1044 4.0372 2.4900 3.4986 3.1549 4.0123 3.9983 4.1481 1.8223 2.8192 1.1592 3.8360 3.5738 1.2540 1.4171 1.2467 2.8239 4.2800 1.4123 1.2060 1.4195 1.3907 1.3819 1.3109 2.0047 1.6115 2.3599 2.2385 2.2908 2.4293 1.8274 1.3355 1.8206 1.2491 1.5333 1.4818 2.0863 1.5076 2.6287 1.8793 2.3220 1.2112 1.2081 1.3704 1.1976 2.3723 1.3491 1.3310 1.2263 1.1980 1.0529 1.0485 1.0482 1.1102 1.0479 1.0480 1.0730 1.0432 2.3731 1.0681 1.1646 1.2026 1.5663 1.0609 1.0839 1.0448 9.1165 6.2627 6.3426 1.0462 1.0329 1.0327 1.0569 1.0326 1.0494 1.0904 1.0889 1.0290 1.0925 1.1019 1.1006 1.0994 1.1042 1.1047 1.1047 1.1043 1.1043 1.1034 1.0862 1.0892 1.0931 1.0972 1.1120 1.1094 1.0675 0.0008 0.0025 0.0027 0.0042 0.0082 0.0066 0.0171 0.0288 0.0111 0.0435 0.0372 0.0306 0.0468 0.0525 0.0595 0.0741 0.0242 0.0778 0.0298 0.0295 0.0706 0.0385 0.0747 0.0497 0.0939 0.0856 0.1526 0.1750 0.1734 0.2874 0.2781 0.3523 0.4968 0.3111 0.3150 0.4649 0.5015 0.7180 0.9393 0.9407 0.9588 1.0583 0.6721 1.0155 0.9584 1.2900 1.2900 1.3433 0.6274 1.0475 0.4601 1.5958 1.5962 0.5755 0.6533 0.5776 1.4173 2.1817 0.7601 0.6539 0.8108 0.7974 0.7973 0.7651 1.1786 0.9552 1.4893 1.4895 1.5543 1.8129 1.4027 1.1026 1.5323 1.0550 1.2983 1.2785 1.8240 1.3822 2.4467 1.8937 2.4646 1.3021 1.3057 1.4981 1.3295 2.6517 1.5382 1.5478 1.5015 1.5036 1.3508 1.3474 1.3489 1.4296 1.3630 1.3675 1.4074 1.3764 3.1663 1.4303 1.5688 1.6309 2.1301 1.4601 1.4972 1.4729 13.5714 9.8694 10.2969 5.6984 5.7055 5.7100 5.8439 5.7136 5.8073 6.1973 6.2437 5.9061 6.2782 6.3745 6.4056 6.4038 6.4499 6.4570 6.4629 6.4815 6.4851 6.4850 6.5099 6.5536 6.6129 6.6894 6.8147 6.9381 8.3476 6.1910 3.2758 2.7319 0.0545 0.9345 0.8413 1.3602 0.7124 3.9258 1.6731 1.1145 4.6439 3.2037 4.7095 0.7640 0.2596 0.1520 3.8484 0.2187 0.1809 21.8759 0.2241 5.5670 4.0597 0.9111 0.8843 2.4211 3.6095 5.2471 5.2136 8.3778 3.9980 30.0666 3.2684 8.9547 11.5035 0.7659 116.2428 37.4753 10.0788 0.1296 9.2231 30.5170 102.1030 37.5157 16.5292 7.6278 9.8615 17.6889 71.3701 0.0274 5.7174 40.2049 7.1967 3.0445 8.4126 27.2185 39.9454 3.9000 1.7702 3.8159 50.3176 41.0862 4.0170 138.3456 157.3485 42.2566 4.3410 29.3212 1.8115 21.5457 9.5133 36.5747 7.9568 8.5685 4.0113 4.0654 6.7192 7.4230 4.2406 8.8902 10.5658 10.2175 3.0153 0.0177 10.7654 49.0017 52.2426 23.7547 3.7349 0.0195 0.5791 0.1464 4.3226 19.5019 20.1663 2.9071 9.4018 18.5114 0.1856 19.5318 1.8001 18.3438 9.0245 23.7652 21.3893 74.3127 0.0905 0.3873 44.2096 11.5313 3.3383 34.4236 3.9057 13.3777 30.5623 12.5981 8.2290 13.5200 1.6255 39.6989 35.3834 13.7476 0.5030 5.3783 4.2838 4.2347 0.2554 4.3592 6.3376 28.5364 43.4767 1.4152 2.4236 249.6829 0.00 0.03 0.01 0.01 0.02 -0.05 0.01 0.01 -0.11 0.01 0.04 -0.03 0.02 0.00 -0.17 0.01 0.05 -0.03 0.00 0.01 -0.04 0.01 0.00 -0.07 0.00 0.03 0.06 0.00 0.06 0.07 -0.01 0.00 0.08 0.01 -0.09 0.06 0.01 -0.08 0.08 0.01 -0.08 0.17 0.00 -0.03 0.19 0.01 -0.14 0.19 0.01 -0.07 0.20 0.02 -0.15 0.04 0.02 -0.14 0.06 0.03 -0.20 0.07 0.02 -0.15 -0.02 -0.02 -0.01 0.09 -0.03 0.04 0.16 -0.05 0.03 0.22 -0.02 0.11 0.14 -0.03 0.00 0.14 -0.02 0.04 0.13 -0.04 0.04 0.20 -0.02 0.02 0.10 -0.01 0.11 0.12 -0.04 -0.11 0.13 -0.04 -0.15 0.11 -0.03 -0.14 0.11 -0.06 -0.11 0.20 0.01 0.00 -0.03 0.01 0.03 -0.10 0.02 0.03 -0.15 0.00 0.04 0.02 0.00 0.05 0.07 0.00 -0.01 -0.08 0.00 0.00 0.03 -0.03 0.15 0.04 -0.01 0.14 -0.02 -0.05 0.16 0.09 -0.04 0.20 0.04 -0.02 0.07 0.14 -0.01 0.07 0.07 0.00 -0.07 -0.01 -0.03 -0.05 0.00 -0.05 -0.06 0.02 -0.03 -0.11 0.00 -0.07 -0.05 0.04 -0.03 -0.13 0.00 -0.02 -0.02 0.00 -0.05 0.01 -0.01 0.02 -0.05 -0.01 0.03 -0.05 -0.01 0.05 -0.05 -0.01 0.03 0.01 0.02 0.04 -0.01 0.02 0.08 -0.01 0.03 0.08 0.02 0.04 0.10 -0.01 0.04 0.09 -0.03 0.02 0.05 -0.04 0.00 0.06 -0.07 -0.01 0.07 -0.04 0.01 0.02 -0.05 -0.01 0.10 0.01 0.01 0.19 -0.15 0.04 0.30 -0.14 0.04 0.18 -0.18 0.05 0.14 -0.23 0.06 0.20 0.14 0.01 0.32 0.14 0.03 0.16 0.25 0.00 0.18 0.13 0.01 0.16 0.04 0.02 0.11 -0.05 0.02 0.12 0.14 0.00 0.27 0.04 0.04 -0.05 0.01 -0.01 -0.05 -0.09 0.02 -0.07 -0.10 0.03 -0.01 -0.10 -0.01 0.01 -0.11 -0.01 -0.03 0.05 -0.02 0.02 -0.01 0.00 -0.01 0.05 0.01 0.02 0.04 -0.01 -0.03 0.04 0.04 -0.03 0.08 -0.01 0.02 0.02 0.05 0.02 0.02 0.02 -0.01 0.01 -0.04 0.00 0.01 0.01 0.01 0.02 0.13 0.01 0.03 0.14 0.01 0.03 0.17 0.01 0.04 0.20 -0.01 0.00 -0.03 0.00 0.00 -0.02 -0.03 -0.01 -0.14 -0.06 -0.11 -0.19 -0.02 0.07 -0.23 0.10 -0.01 0.06 0.09 0.00 0.00 0.09 0.00 0.01 0.05 0.01 0.05 0.14 -0.01 0.03 0.08 -0.01 -0.04 0.17 0.00 -0.06 0.17 -0.02 -0.15 0.25 0.01 -0.03 0.16 0.00 -0.06 -0.01 -0.01 0.00 -0.03 0.02 -0.02 -0.04 0.02 0.01 -0.05 0.06 -0.04 0.00 0.01 -0.05 -0.05 0.01 0.05 -0.05 0.01 0.07 -0.04 0.01 0.08 -0.09 0.02 0.04 0.03 -0.05 0.03 0.05 -0.06 0.00 0.04 -0.07 0.05 0.01 -0.05 0.06 0.00 0.00 -0.03 0.01 0.03 0.19 0.02 0.05 0.29 -0.01 0.02 0.03 -0.01 0.01 -0.01 0.00 -0.01 0.03 0.00 0.00 -0.05 -0.18 0.05 0.01 -0.03 0.03 -0.01 -0.31 -0.04 0.13 -0.27 0.20 -0.10 -0.15 -0.01 0.09 -0.08 -0.01 0.04 0.01 0.00 0.04 0.00 0.00 0.02 0.00 0.00 0.04 0.01 0.01 0.09 0.00 0.00 0.03 0.01 0.01 0.11 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.01 0.01 -0.02 0.00 -0.01 0.01 0.00 -0.01 0.01 -0.01 -0.01 0.01 -0.01 -0.03 0.01 -0.03 -0.03 -0.01 -0.03 -0.03 0.02 -0.03 -0.03 0.02 -0.04 -0.02 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