AMS 2024.102 r122055 2024-06-07 2025-10-27T13:52:37.000 GEOMETRY OPTIMIZATION DFT PBE0 == Not Default == 231.971612 AuxInfo=1/0/N:1;3;2;4;5;6/rA:6nAuH0P0H0H0H0/rB:;;;;;/rC:0,0,.5826;0,0,2.1872;0,0,-1.7222;.6136,1.0628,-2.4168;.6136,-1.0628,-2.4168;-1.2272,0,-2.4168; Restricted Restricted DFT Restricted Restricted Point Charge Nuclei Frozen Orbital(s) Symmetry SymmetrizeTolerance 0.001 End System Atoms Au 0.00000000000000 0.00000000000000 0.58274039359976 H -0.00000000000000 -0.00000000000000 2.18740363950487 P 0.00000000000000 0.00000000000000 -1.72231969911081 H 0.61365043790039 1.06287373653037 -2.41683033133127 H 0.61365043790039 -1.06287373653037 -2.41683033133127 H -1.22730087580078 0.00000000000000 -2.41683033133127 End Charge 0 Symmetrize Yes 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(3v) EndEngine C(3V) 0 SCF CONVERGED 231.971612 AuxInfo=1/0/N:1;3;2;4;5;6/rA:6nAuH0P0H0H0H0/rB:;;;;;/rC:0,0,.5826;0,0,2.1872;0,0,-1.7222;.6136,1.0628,-2.4168;.6136,-1.0628,-2.4168;-1.2272,0,-2.4168; 1217.92510300 234.70497800 1456.34018397 1 2 3 4 5 6 Au H P H H H 0.03893497 -0.38454422 1.20248423 -0.28564714 -0.28564714 -0.28558069 -0.06370268 -0.27347952 0.64862361 -0.10380793 -0.10380793 -0.10382554 -0.26348198 -0.11633688 0.74558992 -0.11487578 -0.11487578 -0.13601950 -17.027911 27.079675 -14.314702 -21.841242 0.000000 -26.104181 1 2 3 4 5 6 Au H P H H H 0.23302813 -0.37737913 0.65133604 -0.16899502 -0.16899502 -0.16899502 0.00000000 0.00000000 -1.88538762 1.885388 -0.49423997 0.00000000 0.00000000 -0.49423997 -0.00000000 0.98847994 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 1 2 3 4 5 6 7 8 9 10 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 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 2.00000000 2.00000000 2.00000000 2.00000000 2.00000000 2.00000000 2.00000000 2.00000000 2.00000000 2.00000000 2.00000000 2.00000000 2.00000000 2.00000000 2.00000000 2.00000000 2.00000000 2.00000000 2.00000000 2.00000000 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 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453.677622 461.726518 486.249784 543.791660 853.868681 1299.061554 1379.578861 2296.225298 2330.016920 2729.804684 3470.894516 3668.329901 4483.287185 8845.888073 9589.538326 10488.684091 23516.943539 30359.122432 46904.481272 65451.801183 92095.864072 180784.387696 298224.815907 458378.280836 902403.112014 1040771.483120 2483657.817881 2342967.841085 8344474.657824 2721139899.999999 2721139900.000000 -87.735674 10.539839 17.629536 35.609441 43.257330 80.798139 103.539776 113.480710 461.627667 2296.100592 -12346.742087 -2825.931118 -2223.733119 -2223.711803 -560.188413 -336.687986 -336.673225 -130.456662 -87.797666 -87.755972 -64.002120 -12.317014 -9.050702 -8.533070 -0.780979 0.820610 2.023940 3.586992 4.632730 5.212496 6.476111 8.650108 10.950215 15.157203 16.141944 17.184792 19.029640 19.820169 22.931686 25.158548 33.279083 34.806019 36.168328 38.412816 39.249067 45.886648 52.940954 54.260774 69.114534 69.744295 70.212517 74.558558 78.723035 79.904368 95.416427 101.265699 103.990002 115.136624 122.514142 127.199859 154.141742 246.304068 250.473759 317.995083 446.401905 463.026270 470.418824 835.817602 841.323026 1289.571690 2298.069181 2308.123082 2703.720079 2711.693030 3654.277476 9544.628410 9558.112503 10468.158370 30328.933359 46823.503277 46847.814476 92049.441477 298169.889582 902379.565373 2342964.332462 -12346.742087 -2825.931118 -2223.733119 -2223.711803 -560.188413 -336.687986 -336.673225 -130.456662 -87.797666 -87.755972 -64.002120 -12.317014 -9.050702 -8.533070 -0.780979 0.820610 2.023940 3.586992 4.632730 5.212496 6.476111 8.650108 10.950215 15.157203 16.141944 17.184792 19.029640 19.820169 22.931686 25.158548 33.279083 34.806019 36.168328 38.412816 39.249067 45.886648 52.940954 54.260774 69.114534 69.744295 70.212517 74.558558 78.723035 79.904368 95.416427 101.265699 103.990002 115.136624 122.514142 127.199859 154.141742 246.304068 250.473759 317.995083 446.401905 463.026270 470.418824 835.817602 841.323026 1289.571690 2298.069181 2308.123082 2703.720079 2711.693030 3654.277476 9544.628410 9558.112503 10468.158370 30328.933359 46823.503277 46847.814476 92049.441477 298169.889582 902379.565373 2342964.332462 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 E1:1 E1:1 E1:1 E1:1 E1:1 E1:1 E1:1 E1:1 E1:1 E1:1 E1:1 E1:1 E1:1 E1:1 E1:1 E1:1 E1:1 E1:1 E1:1 E1:1 E1:1 E1:1 E1:1 E1:1 E1:1 E1:1 E1:1 E1:1 E1:1 E1:1 E1:1 E1:1 E1:1 E1:1 E1:1 E1:1 E1:1 E1:1 E1:1 E1:1 E1:1 E1:1 E1:1 E1:1 E1:1 E1:1 E1:1 E1:1 E1:1 E1:1 E1:1 E1:1 E1:1 E1:1 E1:1 E1:1 E1:1 E1:1 E1:1 E1:1 E1:1 E1:1 E1:1 E1:1 E1:1 E1:1 E1:1 E1:1 E1:1 E1:1 E1:1 E1:1 E1:1 E1:1 E1:1 E1:2 E1:2 E1:2 E1:2 E1:2 E1:2 E1:2 E1:2 E1:2 E1:2 E1:2 E1:2 E1:2 E1:2 E1:2 E1:2 E1:2 E1:2 E1:2 E1:2 E1:2 E1:2 E1:2 E1:2 E1:2 E1:2 E1:2 E1:2 E1:2 E1:2 E1:2 E1:2 E1:2 E1:2 E1:2 E1:2 E1:2 E1:2 E1:2 E1:2 E1:2 E1:2 E1:2 E1:2 E1:2 E1:2 E1:2 E1:2 E1:2 E1:2 E1:2 E1:2 E1:2 E1:2 E1:2 E1:2 E1:2 E1:2 E1:2 E1:2 E1:2 E1:2 E1:2 E1:2 E1:2 E1:2 E1:2 E1:2 E1:2 E1:2 E1:2 E1:2 E1:2 E1:2 E1:2 -0.95931052 -26.104181 0 GEOMETRY CONVERGED A1 A1 A1 E1 A1 E1 A1 E1 E1 A1 A1 A1 A1 E1 A1 E1 E1 A1 E1 A1 A1 A1 E1 E1 A2 A1 A1 E1 A1 A1 E1 E1 A1 E1 A1 E1 A1 E1 A1 A1 E1 A1 E1 E1 A1 E1 E1 A1 A1 A1 E1 A1 A2 E1 A1 A1 E1 E1 A1 E1 A2 E1 E1 A1 E1 E1 A1 A1 A1 E1 A1 E1 A1 A2 A1 A1 E1 E1 E1 A2 A1 E1 A1 E1 E1 A1 A1 A1 E1 E1 E1 E1 A1 E1 E1 A2 A1 A1 A1 E1 A1 E1 A2 E1 A1 A2 A1 E1 E1 A1 E1 A1 A1 E1 A1 A1 E1 E1 A1 A1 E1 A1 E1 A1 A2 A1 E1 E1 A1 A1 E1 E1 A1 E1 A1 A1 A2 A1 E1 E1 A1 E1 E1 A1 A1 E1 A1 A1 A1 E1 E1 A1 E1 A1 A1 E1 A1 E1 E1 A1 A1 E1 A1 A1 E1 A1 A1 E1 A1 A1 E1 A1 A1 A1 1 2 3 1 4 2 5 3 4 6 7 8 9 5 10 6 7 11 8 12 13 14 9 10 1 15 16 11 17 18 12 13 19 14 20 15 21 16 22 23 17 24 18 19 25 20 21 26 27 28 22 29 2 23 30 31 24 25 32 26 3 27 28 33 29 30 34 35 36 31 37 32 38 4 39 40 33 34 35 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95.4164 98.4850 101.2656 103.5397 103.9899 106.5902 113.4806 113.5297 115.1366 122.5141 126.4314 127.1998 133.9063 146.1515 154.1417 164.2011 214.5658 246.3039 250.4736 260.4021 296.6128 317.9949 325.2061 446.4017 453.6774 461.6274 461.7263 463.0260 470.4186 486.2495 543.7914 835.8172 841.3226 853.8682 1289.5710 1299.0609 1379.5781 2296.0994 2296.2241 2298.0680 2308.1219 2330.0157 2703.7186 2711.6916 2729.8032 3470.8927 3654.2755 3668.3279 4483.2848 8845.8834 9544.6233 9558.1074 9589.5332 10468.1528 10488.6785 23516.9310 30328.9172 30359.1063 46823.4784 46847.7896 46904.4563 65451.7664 92049.3925 92095.8151 180784.2915 298169.7310 298224.6573 458378.0370 902379.0854 902402.6320 1040770.9295 2342963.0861 2342966.5947 2483656.4967 8344470.2190 0.00006331445456 0.00014093709425 0.00018532732719 1 2 3 4 5 6 Au H P H H H 0.2330 -0.3774 0.6513 -0.1690 -0.1690 -0.1690 11.1869 1.3227 5.3276 1.1030 1.1030 1.1030 24.0725 0.0483 8.8143 0.0627 0.0627 0.0627 29.5109 0.0064 0.1843 0.0033 0.0033 0.0033 13.9967 0.0000 0.0225 0.0000 0.0000 0.0000