AMS 2024.102 r122055 2024-06-07 2025-11-04T16:36:10.000 GEOMETRY OPTIMIZATION DFT PBE0 == Not Default == 275.013501 AuxInfo=1/0/N:3;4;5;6;7;8;1;2;9;10;11;12;13/rA:13nAuH0C0C0C0C0C0C0H0H0H0H0H0/rB:;;;;;;;;;;;;/rC:0,0,1.217;0,0,2.8494;0,-1.1926,-3.0103;0,-1.1826,-1.6206;0,0,-.8606;0,1.1826,-1.6206;0,1.1926,-3.0103;0,0,-3.7198;0,-2.139,-3.5451;0,-2.1385,-1.104;0,2.1385,-1.104;0,2.139,-3.5451;0,0,-4.8052; Restricted Restricted DFT Restricted Restricted Point Charge Nuclei Frozen Orbital(s) Symmetry SymmetrizeTolerance 0.001 End System Atoms Au 0.00000000 0.00000000 1.19473491 H 0.00000000 0.00000000 2.83473489 C 0.00000000 -1.20805579 -3.00791959 C 0.00000000 -1.20800544 -1.61275975 C 0.00000000 -0.00000000 -0.91526507 C -0.00000000 1.20800544 -1.61275975 C -0.00000000 1.20805579 -3.00791959 C 0.00000000 0.00000000 -3.70534508 H 0.00000000 -2.16039273 -3.55764423 H 0.00000000 -2.16049923 -1.06321709 H -0.00000000 2.16049923 -1.06321709 H -0.00000000 2.16039273 -3.55764423 H 0.00000000 0.00000000 -4.80494905 End Charge -1 End task GeometryOptimization GeometryOptimization Convergence Quality VeryGood End End Engine ADF Relativity Level Scalar End SpinPolarization 0 AddDiffuseFit True Basis PerAtomType Symbol Au Type QZ4P End Type TZ2P Core none End XC Hybrid PBE0 End Dependency bas 4e-3 End Integration accint 7 End Save TAPE10 TAPE21 SCF converge 1e-7 1e-7 iterations 1000 End Symmetry C(2v) EndEngine C(2V) -1 SCF CONVERGED 275.013501 AuxInfo=1/0/N:3;4;5;6;7;8;1;2;9;10;11;12;13/rA:13nAuH0C0C0C0C0C0C0H0H0H0H0H0/rB:;;;;;;;;;;;;/rC:0,0,1.217;0,0,2.8494;0,-1.1926,-3.0103;0,-1.1826,-1.6206;0,0,-.8606;0,1.1826,-1.6206;0,1.1926,-3.0103;0,0,-3.7198;0,-2.139,-3.5451;0,-2.1385,-1.104;0,2.1385,-1.104;0,2.139,-3.5451;0,0,-4.8052; 1701.89619400 571.50310700 2275.96155310 1 2 3 4 5 6 7 8 9 10 11 12 13 Au H C C C C C C H H H H H 0.15443188 -0.51279928 0.02724938 0.01767298 -0.26884540 0.01767298 0.02724938 0.01580591 -0.09136722 -0.10153803 -0.10153803 -0.09136722 -0.09262730 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0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -80770.166467 -14284.399933 -12341.397604 -3385.881005 -2820.476791 -2218.312708 -2218.276513 -740.802166 -554.755009 -331.253008 -331.238816 -274.732995 -274.692889 -274.318859 -273.923317 -108.578328 -82.353355 -82.287279 -58.937510 -20.002173 -16.752708 -12.752334 -10.643693 -8.777376 -7.406964 -5.953395 -3.182335 -2.173410 -2.084996 3.529637 4.392151 5.068520 5.704614 6.683410 7.454136 8.792302 9.707685 10.324335 11.061752 11.845698 12.904315 12.970991 13.435417 14.722343 15.601816 17.614686 17.825079 18.414767 19.613623 22.205354 23.581487 24.846454 27.134196 28.748974 29.463003 31.345131 32.384726 33.160867 33.823253 36.858095 37.589157 39.882202 41.097684 42.639561 43.477729 44.556170 45.694793 52.339368 53.719807 56.161177 59.364788 60.203235 63.513752 67.008622 69.289136 71.427968 72.917492 75.339434 77.277374 78.977512 80.528764 82.498373 83.868623 86.470029 86.967123 89.785244 96.506011 98.656327 99.217056 100.552664 105.182669 107.988580 111.277571 119.167848 121.132343 123.605512 124.662655 125.841036 127.201995 131.326789 133.814929 136.102186 140.505392 142.810964 149.767064 153.952556 156.821464 170.076079 175.120084 177.146783 180.979391 181.346593 189.328065 198.313855 202.789999 204.930895 221.011871 222.514570 244.880032 252.985141 257.860273 270.132770 273.752361 461.021662 470.476401 493.611110 550.409200 842.654886 861.846169 1308.029651 1386.150211 1488.300654 1575.200174 1608.731630 1618.191134 2306.183170 2337.952557 2711.187009 2738.455836 3477.761730 3678.522189 8853.006719 9553.461061 9600.343359 10502.593925 23522.840518 30373.897054 46834.773517 46919.082845 65459.491901 92115.647370 180792.970664 298246.313079 458383.774486 902412.335135 1040776.065614 2483660.004370 2342969.625621 8344474.930817 2721139899.999998 2721139900.000000 2721139900.000006 -2218.312742 -331.239255 -82.287801 -3.422426 -3.151625 3.690840 8.282029 10.466296 14.127828 17.491510 22.692669 24.038524 26.747226 32.004928 41.299060 43.255108 46.627248 57.041465 57.958894 67.787580 69.071316 73.915847 74.990439 80.744464 84.897071 87.321285 92.840650 99.104975 106.982508 115.060446 120.592377 124.327021 131.905226 157.770747 167.401377 170.593429 173.673176 179.919274 251.666846 468.992714 841.240768 2304.219843 2709.159974 9550.006057 46828.591669 -12341.388873 -2820.512175 -2218.282985 -554.753532 -331.225048 -82.333443 -82.307290 -58.574965 -6.572914 -4.080322 -2.581654 3.587392 4.393090 7.476832 8.181919 8.839523 9.381909 12.712549 14.215620 15.861410 16.368341 20.097106 20.670628 22.527308 23.831061 27.007777 35.341158 38.745744 40.564819 41.007373 42.270858 43.239400 47.635466 56.744186 57.647565 59.295563 62.511501 64.624384 71.929504 75.218574 77.588019 86.476499 89.416724 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88.112911 92.425298 98.831590 99.316032 100.884318 102.801719 114.279549 115.739489 119.115760 121.166474 124.302286 126.930635 133.847778 134.468429 138.055431 138.746344 143.919098 148.789190 158.585444 160.330791 166.781476 171.458851 179.217989 194.845568 200.190626 202.303647 217.309091 219.630466 246.994864 257.247234 259.887719 452.722990 467.669117 477.300870 848.312647 1296.431846 1561.153693 1578.566525 2302.389560 2315.232601 2719.294625 3661.465112 9567.112771 10476.752006 30338.009056 46859.389737 92060.257815 298180.763578 902384.453795 2342965.474399 2721139900.000000 2721139900.000001 2721139900.000002 A1 A1 A1 A1 A1 A1 A1 A1 A1 A1 A1 A1 A1 A1 A1 A1 A1 A1 A1 A1 A1 A1 A1 A1 A1 A1 A1 A1 A1 A1 A1 A1 A1 A1 A1 A1 A1 A1 A1 A1 A1 A1 A1 A1 A1 A1 A1 A1 A1 A1 A1 A1 A1 A1 A1 A1 A1 A1 A1 A1 A1 A1 A1 A1 A1 A1 A1 A1 A1 A1 A1 A1 A1 A1 A1 A1 A1 A1 A1 A1 A1 A1 A1 A1 A1 A1 A1 A1 A1 A1 A1 A1 A1 A1 A1 A1 A1 A1 A1 A1 A1 A1 A1 A1 A1 A1 A1 A1 A1 A1 A1 A1 A1 A1 A1 A1 A1 A1 A1 A1 A1 A1 A1 A1 A1 A1 A1 A1 A1 A1 A1 A1 A1 A1 A1 A1 A1 A1 A1 A1 A1 A1 A1 A1 A1 A1 A1 A1 A1 A1 A1 A1 A1 A1 A1 A1 A1 A1 A1 A1 A1 A1 A2 A2 A2 A2 A2 A2 A2 A2 A2 A2 A2 A2 A2 A2 A2 A2 A2 A2 A2 A2 A2 A2 A2 A2 A2 A2 A2 A2 A2 A2 A2 A2 A2 A2 A2 A2 A2 A2 A2 A2 A2 A2 A2 A2 A2 B1 B1 B1 B1 B1 B1 B1 B1 B1 B1 B1 B1 B1 B1 B1 B1 B1 B1 B1 B1 B1 B1 B1 B1 B1 B1 B1 B1 B1 B1 B1 B1 B1 B1 B1 B1 B1 B1 B1 B1 B1 B1 B1 B1 B1 B1 B1 B1 B1 B1 B1 B1 B1 B1 B1 B1 B1 B1 B1 B1 B1 B1 B1 B1 B1 B1 B1 B1 B1 B1 B1 B1 B1 B1 B1 B1 B1 B1 B1 B2 B2 B2 B2 B2 B2 B2 B2 B2 B2 B2 B2 B2 B2 B2 B2 B2 B2 B2 B2 B2 B2 B2 B2 B2 B2 B2 B2 B2 B2 B2 B2 B2 B2 B2 B2 B2 B2 B2 B2 B2 B2 B2 B2 B2 B2 B2 B2 B2 B2 B2 B2 B2 B2 B2 B2 B2 B2 B2 B2 B2 B2 B2 B2 B2 B2 B2 B2 B2 B2 B2 B2 B2 B2 B2 B2 B2 B2 B2 B2 B2 B2 B2 B2 B2 B2 B2 B2 B2 B2 B2 B2 B2 B2 B2 B2 B2 B2 B2 B2 B2 B2 B2 B2 B2 B2 B2 B2 B2 -3.45915116 -94.128342 -1 GEOMETRY CONVERGED A1 A1 A1 B1 B2 A1 B1 B2 A1 A2 A1 B1 B2 A1 A1 A1 B1 B2 A1 A2 A1 B1 B2 A1 B2 A1 A1 B2 A1 A1 A1 B1 B2 B2 B1 A2 A1 A1 B1 B2 A1 B2 A1 B2 A1 A1 A1 B2 B2 A1 B1 A1 B2 B1 A2 B2 A1 A2 B1 A1 A1 A1 B1 A2 B2 A1 B1 B2 A1 A1 B2 A1 A1 B1 B2 B1 A2 A1 B1 B1 B2 A1 B2 A1 A2 B2 A1 A1 B1 A1 A1 B2 A1 B2 A2 B1 A1 B2 B2 A1 B1 B2 B1 A2 A1 A1 A1 B2 A1 B1 B2 B1 A1 B2 B1 A2 A1 B1 A2 B2 A1 B2 A2 B1 A1 A1 B2 A1 B2 A1 B2 A2 A1 A1 B2 A1 B2 B1 A1 A1 B1 B2 A1 B1 B2 B1 A1 A2 B2 B1 A1 B2 B1 A2 A1 A1 B2 A1 B2 A2 B1 A1 A1 B2 A1 B2 B1 A2 B1 A2 B1 A1 B2 A1 B2 B1 A1 B2 B1 A1 A2 A2 A1 B2 A1 B1 B2 A1 A2 A2 B1 A1 B2 A1 B1 B2 A1 A1 A2 B2 A1 B2 B2 A1 A2 A1 B1 A1 A2 B2 B1 A1 B2 A2 B1 B1 A1 A1 B2 A2 A1 B1 B2 A1 B2 B1 B2 A1 A2 B1 A1 A1 B1 B2 A2 B2 B2 B1 A1 A2 A1 B2 B1 A1 B2 A2 A1 A1 B1 B2 A1 A1 A2 B1 A1 B2 B2 A1 B2 B2 A1 B1 A1 B2 B2 A1 B1 A1 A1 A2 B2 B1 B2 B1 B2 A2 B1 A1 A2 B1 B2 A2 A1 A1 B2 A2 A1 A1 B1 B1 A1 B2 A1 B2 B2 A1 A1 B2 B2 A1 A1 A1 B2 A2 A1 B1 B2 A1 B2 A1 A1 B1 B2 A1 B1 B2 A2 A1 B1 B2 A1 A1 A2 A1 B1 B2 A1 B1 B2 A1 A1 A1 B2 A1 B2 A1 A1 B1 B2 A2 A1 B1 B2 A1 A2 A1 B1 B2 A1 A1 B1 B2 A1 A1 A2 A1 B1 B2 A1 B1 B2 A1 A1 B1 B2 A1 A2 A1 B1 B2 A1 A1 B1 B2 A1 A1 B1 B2 A1 A1 B1 B2 A1 A1 B1 B2 A1 A1 A1 1 2 3 1 1 4 2 2 5 1 6 3 3 7 8 9 4 4 10 2 11 5 5 12 6 13 14 7 15 16 17 6 8 9 7 3 18 19 8 10 20 11 21 12 22 23 24 13 14 25 9 26 15 10 4 16 27 5 11 28 29 30 12 6 17 31 13 18 32 33 19 34 35 14 20 15 7 36 16 17 21 37 22 38 8 23 39 40 18 41 42 24 43 25 9 19 44 26 27 45 20 28 21 10 46 47 48 29 49 22 30 23 50 31 24 11 51 25 12 32 52 33 13 26 53 54 34 55 35 56 36 14 57 58 37 59 38 27 60 61 28 39 62 29 40 30 63 15 41 31 64 42 32 16 65 66 43 67 44 17 33 68 69 45 70 46 34 18 35 19 36 71 47 72 48 37 73 49 38 74 20 21 75 50 76 39 51 77 22 23 40 78 52 79 41 53 80 81 24 54 82 55 56 83 25 84 42 85 26 57 43 86 58 27 44 45 87 88 59 28 89 46 60 90 61 47 62 91 29 48 92 93 49 63 30 64 65 50 94 31 95 66 51 96 67 32 97 98 52 68 99 100 33 53 101 69 70 102 71 72 103 54 104 73 74 105 55 106 107 34 75 56 76 57 77 35 58 108 36 59 78 37 109 110 79 38 111 112 60 61 113 80 114 81 82 115 116 83 84 117 118 119 85 39 120 62 86 121 87 122 123 63 88 124 64 89 40 125 65 90 126 127 41 128 66 91 129 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