Orca 6.0.0 RELEASE 1 2 3 4 5 11s6p2d1f 11s6p2d1f 11s6p2d1f 5s2p1d 17s12p7d2f1g 5s3p2d1f 5s3p2d1f 5s3p2d1f 3s2p1d 6s5p4d2f1g 0 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 O O C O O C C C F F F F F F O H H Cu O H H O H H O H H 1 1 2 1 1 2 2 2 3 3 3 3 3 3 1 4 4 5 1 4 4 1 4 4 1 4 4 353.5744191999999 AuxInfo=1/0/N:6,7,9,10,11,1,4;3,8,12,13,14,2,5;18;15;19;22;25/E:2*(3,4,5)(6,7);;;;;/CRV:2*1.3,6.1,7-1;;;;;/rA:27nO1O1C3OOC3CCFFFFFFO3HHCuOHHOHHO3HH/rB:;s2;;s3;s1s4;s6;s3;s7;s7;s7;s8;s8;s8;;s15;s15;s4s5s15;;s19;s19;;s22;s22;s18;s25;s25;/rC:.914,1.0313,8.2626;3.7695,6.7254,6.6007;2.6797,6.4547,6.0678;2.9118,2.1211,8.163;2.0111,5.3738,6.0799;2.1235,1.1827,8.5016;2.8489,.0816,9.3368;1.9683,7.5752,5.2467;3.8486,-.4899,8.6159;2.014,-.904,9.7246;3.4078,.6083,10.4564;.7595,7.8755,5.7894;2.6865,8.716,5.2009;1.7498,7.178,3.967;.5268,3.169,6.8009;.4912,2.9358,5.8569;.4921,2.2949,7.3013;2.4374,3.7491,7.1422;2.8629,2.6273,5.0402;3.4474,1.8692,5.1996;3.3813,3.2203,4.4734;1.6357,4.8296,9.1441;2.3298,5.4011,9.51;.9519,5.4498,8.8439;4.3448,4.3278,7.4482;4.5742,4.2349,8.3879;4.3015,5.3146,7.2476;/R:/0/N:3,6,8,7,18,12,13,14,9,10,11,2,1,15,25,5,4;19;22/E:(1,2)(3,4)(6,7,8,9,10,11)(12,13)(14,15)(16,17);;/CRV:1.3,2.3,5.4,12.1,13.1,14.3,15.3;; Method DFT(GTOs) Exchange TPSS Correlation TPSS LDAOpt PW91-LDA PostSCFGGA off NL short-range parameter 5.000000 RI-approximation to the Coulomb term is turned on functions 1061 IntName Cu_2TFA_4H2O HFTyp UHF Charge 0 Mult 2 NEL 179 Dim 734 ENuc 2267.6932400070 Eh CNVDIIS on DIISMaxIt 12 DIISStart 0.200000 DIISMaxEq 5 DIISBfac 1.050 DIISMaxC 10.000 CNVKDIIS off CNVTRAH auto Auto Start mean grad. ratio tolernc. 1.125000 Auto Start start iteration 50 Auto Start num. interpolation iter. 10 iterations 24 iterations Maxiter - #DIIS iter Number of Davidson start vectors 2 Converg. threshold (grad. norm) 1.000e-05 Micro threshold 0.100 Minimum threshold for Micro iter. 1.000e-02 NR start threshold (gradient norm) 1.000e-04 Initial trust radius 0.400 Minimum AH scaling param. (alpha) 1.000 Maximum AH scaling param. (alpha) 1000.000 Quad. conv. algorithm NR David. guess on Maximum white noise 0.010 Pseudo random numbers off Inactive MOs canonical Orbital update algorithm Taylor Preconditioner Diag Full preconditioner red. dimension 250 CNVSOSCF on SOSCFMaxIt 150 SOSCFStart 0.003300 SOSCFHessUp L-BFGS CNVShift on LevelShift 0.2500 ShiftErr 0.0010 CNVZerner off CNVDamp on DampFac 0.7000 DampMax 0.9800 DampMin 0.0000 DampErr 0.1000 MaxIter 125 SCFMode Direct Integral package SHARK and LIBINT hybrid scheme DirectResetFreq 20 Thresh 2.500e-11 Eh TCut 2.500e-12 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-08 Eh 1-El. energy change 1.000e-05 Eh TolG 1.000e-05 TolX 1.000e-05 TolErr 5.000e-07 Method DFT(GTOs) Exchange TPSS Correlation TPSS LDAOpt PW91-LDA PostSCFGGA off NL short-range parameter 5.000000 RI-approximation to the Coulomb term is turned on functions 1061 IntName Cu_2TFA_4H2O HFTyp UHF Charge 0 Mult 2 NEL 179 Dim 734 ENuc 2267.6926051955 Eh CNVDIIS on DIISMaxIt 12 DIISStart 0.200000 DIISMaxEq 5 DIISBfac 1.050 DIISMaxC 10.000 CNVKDIIS off CNVTRAH auto Auto Start mean grad. ratio tolernc. 1.125000 Auto Start start iteration 1 Auto Start num. interpolation iter. 10 iterations 24 iterations Maxiter - #DIIS iter Number of Davidson start vectors 2 Converg. threshold (grad. norm) 1.000e-05 Micro threshold 0.100 Minimum threshold for Micro iter. 1.000e-02 NR start threshold (gradient norm) 1.000e-04 Initial trust radius 0.400 Minimum AH scaling param. (alpha) 1.000 Maximum AH scaling param. (alpha) 1000.000 Quad. conv. algorithm NR David. guess on Maximum white noise 0.010 Pseudo random numbers off Inactive MOs canonical Orbital update algorithm Taylor Preconditioner Diag Full preconditioner red. dimension 250 CNVSOSCF on SOSCFMaxIt 150 SOSCFStart 0.003300 SOSCFHessUp L-BFGS CNVShift on LevelShift 0.2500 ShiftErr 0.0010 CNVZerner off CNVDamp on DampFac 0.7000 DampMax 0.9800 DampMin 0.0000 DampErr 0.1000 MaxIter 125 SCFMode Direct Integral package SHARK and LIBINT hybrid scheme DirectResetFreq 20 Thresh 2.500e-11 Eh TCut 2.500e-12 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-08 Eh 1-El. energy change 1.000e-05 Eh TolG 1.000e-05 TolX 1.000e-05 TolErr 5.000e-07 8 8 6 8 8 6 6 6 9 9 9 9 9 9 8 1 1 29 8 1 1 8 1 1 8 1 1 353.5744191999999 AuxInfo=1/0/N:6,7,9,10,11,1,4;3,8,12,13,14,2,5;18;15;19;22;25/E:2*(3,4,5)(6,7);;;;;/CRV:2*1.3,6.1,7-1;;;;;/rA:27nO1O1C3OOC3CCFFFFFFO3HHCuOHHOHHO3HH/rB:;s2;;s3;s1s4;s6;s3;s7;s7;s7;s8;s8;s8;;s15;s15;s4s5s15;;s19;s19;;s22;s22;s18;s25;s25;/rC:.914,1.0313,8.2626;3.7695,6.7254,6.6007;2.6797,6.4547,6.0678;2.9118,2.1211,8.163;2.0111,5.3738,6.0799;2.1235,1.1827,8.5016;2.8489,.0816,9.3368;1.9683,7.5752,5.2467;3.8486,-.4899,8.6159;2.014,-.904,9.7246;3.4078,.6083,10.4564;.7595,7.8755,5.7894;2.6865,8.716,5.2009;1.7498,7.178,3.967;.5268,3.169,6.8009;.4912,2.9358,5.8569;.4921,2.2949,7.3013;2.4374,3.7491,7.1422;2.8629,2.6273,5.0402;3.4474,1.8692,5.1996;3.3813,3.2203,4.4734;1.6357,4.8296,9.1441;2.3298,5.4011,9.51;.9519,5.4498,8.8439;4.3448,4.3278,7.4482;4.5742,4.2349,8.3879;4.3015,5.3146,7.2476;/R:/0/N:3,6,8,7,18,12,13,14,9,10,11,2,1,15,25,5,4;19;22/E:(1,2)(3,4)(6,7,8,9,10,11)(12,13)(14,15)(16,17);;/CRV:1.3,2.3,5.4,12.1,13.1,14.3,15.3;; 0 2 TPSS D3BJ TightOpt Freq def2-TZVPP def2/J RIJCOSX TightSCF defgrid3 CPCM(Acetonitrile) maxcore 3080 pal nprocs 8 scf HFTyp UKS -2999.583803863946 0 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 O O C O O C C C F F F F F F O H H Cu O H H O H H O H H 0.108747 0.106759 -0.530241 0.151375 0.151601 -0.527715 -0.625052 -0.625035 0.182567 0.197510 0.183762 0.182429 0.197007 0.183671 0.411481 -0.065890 -0.144471 -0.155391 0.361157 -0.078915 -0.078856 0.360802 -0.080133 -0.078799 0.417909 -0.061811 -0.144469 -0.000753 -0.000682 0.007933 0.075990 0.073986 0.007777 0.007367 0.007101 0.000204 0.002589 0.000239 0.000376 0.002523 0.000078 0.067566 0.005303 0.005397 0.664594 -0.000872 -0.000273 -0.000274 -0.000950 -0.000284 -0.000264 0.064537 0.005585 0.005208 0 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 O O C O O C C C F F F F F F O H H Cu O H H O H H O H H 8.4095 8.4124 5.7143 8.3808 8.3700 5.7147 5.5777 5.5769 9.1564 9.1489 9.1556 9.1566 9.1494 9.1559 8.3515 0.7411 0.7487 28.4351 8.4342 0.7382 0.7349 8.4191 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1.7269 0.1880 1.7212 0.1884 1.4893 0.9628 1.4938 0.4395 0.4471 0.9627 1.1385 1.1671 1.1410 1.1392 1.1662 1.1404 0.9486 0.8413 0.3832 0.1300 0.1407 0.3969 0.9515 0.9509 0.9570 0.9512 0.9483 0.8421 0 5 0 16 1 2 1 26 2 4 2 7 3 5 3 17 4 17 5 6 6 8 6 9 6 10 7 11 7 12 7 13 14 15 14 16 14 17 17 18 17 21 17 24 18 19 18 20 21 22 21 23 24 25 24 26 -0.0000000 1.0000000 0 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 O O C O O C C C F F F F F F O H H Cu O H H O H H O H H -0.409503 -0.412428 0.285748 -0.380830 -0.370048 0.285326 0.422324 0.423115 -0.156416 -0.148904 -0.155588 -0.156644 -0.149391 -0.155913 -0.351501 0.258946 0.251281 0.564903 -0.434187 0.261845 0.265084 -0.419064 0.253710 0.263038 -0.351481 0.268121 0.248456 -0.000047 -0.000057 -0.004034 0.089212 0.086644 -0.004841 0.010585 0.010231 0.000142 0.002342 0.000171 0.000300 0.002279 0.000022 0.078781 0.000325 0.002179 0.648133 0.000467 -0.000337 -0.000346 0.000397 -0.000400 -0.000297 0.074645 0.001080 0.002425 0 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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( 0.0s) Cavity surface points 2494 Cavity Volume 1985.1133 Cavity Surface-area 1131.2115 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! 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0.002589 0.000239 0.000376 0.002523 0.000078 0.067588 0.005304 0.005398 0.664588 -0.000874 -0.000273 -0.000274 -0.000952 -0.000284 -0.000265 0.064554 0.005586 0.005208 0 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 O O C O O C C C F F F F F F O H H Cu O H H O H H O H H 8.4095 8.4125 5.7142 8.3808 8.3701 5.7146 5.5777 5.5769 9.1564 9.1489 9.1556 9.1566 9.1494 9.1559 8.3515 0.7411 0.7487 28.4351 8.4342 0.7381 0.7349 8.4191 0.7463 0.7370 8.3515 0.7319 0.7515 8.0000 8.0000 6.0000 8.0000 8.0000 6.0000 6.0000 6.0000 9.0000 9.0000 9.0000 9.0000 9.0000 9.0000 8.0000 1.0000 1.0000 29.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 -0.4095 -0.4125 0.2858 -0.3808 -0.3701 0.2854 0.4223 0.4231 -0.1564 -0.1489 -0.1556 -0.1566 -0.1494 -0.1559 -0.3515 0.2589 0.2513 0.5649 -0.4342 0.2619 0.2651 -0.4191 0.2537 0.2630 -0.3515 0.2681 0.2485 2.0965 2.0911 4.2289 2.1075 2.0995 4.2300 4.5310 4.5297 1.1468 1.1694 1.1492 1.1471 1.1687 1.1486 2.1673 0.9965 1.0694 2.5682 2.0209 0.9861 0.9835 2.0355 0.9940 0.9855 2.1751 0.9863 1.0706 2.0965 2.0911 4.2288 2.1002 2.0926 4.2300 4.5309 4.5297 1.1468 1.1694 1.1492 1.1471 1.1687 1.1486 2.1612 0.9965 1.0694 2.1205 2.0209 0.9861 0.9835 2.0355 0.9940 0.9855 2.1695 0.9863 1.0705 0.0000 0.0000 0.0000 0.0073 0.0069 0.0000 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0061 0.0000 0.0000 0.4477 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0055 0.0000 0.0000 1.7269 0.1880 1.7212 0.1884 1.4893 0.9628 1.4939 0.4395 0.4470 0.9627 1.1385 1.1670 1.1410 1.1392 1.1662 1.1404 0.9486 0.8413 0.3832 0.1300 0.1407 0.3969 0.9515 0.9509 0.9570 0.9512 0.9483 0.8421 0 5 0 16 1 2 1 26 2 4 2 7 3 5 3 17 4 17 5 6 6 8 6 9 6 10 7 11 7 12 7 13 14 15 14 16 14 17 17 18 17 21 17 24 18 19 18 20 21 22 21 23 24 25 24 26 -0.033127068 -2999.583803899972 0.472234923 0.491387033 0.963621956 0.379339965 0.035148767 0.414488732 -0.864622711 0.486855448 -0.377767263 SCF 1.114933312 2.833935261 298.15 1.00 361.64 -2999.58380390 0.14968524 0.02434568 0.00141627 0.00141627 -2999.40694043 0.02717823 0.14968524 0.17686347 -2999.40694043 0.00094421 -2999.40599622 0.00065446 0.04638477 0.01638651 0.02069182 0.08411755 -2999.40599622 -0.08411755 -2999.49011378 0.09369012