Orca 6.0.0 RELEASE 1 2 3 4 5 6 17s12p7d2f1g 11s6p2d1f 5s2p1d 11s6p2d1f 11s6p2d1f 11s6p2d1f 6s5p4d2f1g 5s3p2d1f 3s2p1d 5s3p2d1f 5s3p2d1f 5s3p2d1f 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 Ni Ni Ni O H O O O O O O O O O O N N N N N C H C H C H C H C C C H C C H C H C C C H C H C H C H C C C C C C F F F C F F F C F F F C F F F C F F F O H H O H H 1 1 1 2 3 2 2 2 2 2 2 2 2 2 2 4 4 4 4 4 5 3 5 3 5 3 5 3 5 5 5 3 5 5 3 5 3 5 5 5 3 5 3 5 3 5 3 5 5 5 5 5 5 6 6 6 5 6 6 6 5 6 6 6 5 6 6 6 5 6 6 6 2 3 3 2 3 3 1051.3601480000004 AuxInfo=1/0/N:42,25,44,23,40,27,36,46,21,34,31,39,29,38,30,33,19,16,18,17,20;48,53,54,55,56,6,7;49,61,62,63,64,8,9;51,69,70,71,72,12,13;52,57,58,59,60,14,15;50,65,66,67,68,10,11;1;3;2;73;76;4/E:;5*(3,4,5)(6,7);;;;;;/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17-1,18-1,19-1,20-1;4*1.3,6-1,7-1;1.3,6-1,7.1;;;;;;1.1/rA:78nNiNiNiO4HOOOOOO1OOOONNNNNC3HC3HC3HC3HC3C3C3HC3C3HC3HC3C3C3HC3HC3HC3HC3C3C3C3C3CFFFCFFFCFFFCFFFCFFFOHHO3HH/rB:;;s1s2s3;s4;s1;s3;s1;s3;s2;;s2;s3;s2;s3;s1;s1;s2;s2;;s16;s21;s21;s23;s23;s25;s25;s27;s16s27;s17s29;s20s30;s31;s17s18s20;s20;s34;s34;s36;s18s36;s19s38;s39;s40;s40;s42;s42;s44;s19s44;s46;s6s7;s8s9;s10s11;s12s13;s14s15;s48;s53;s53;s53;s52;s57;s57;s57;s49;s61;s61;s61;s50;s65;s65;s65;s51;s69;s69;s69;;s73;s73;s1;s76;s76;/rC:11.8716,7.1898,10.5103;11.3969,10.6656,9.5394;11.5124,9.6504,12.7968;11.9684,9.204,10.868;12.9356,9.3936,10.8354;9.9609,7.0041,11.248;10.1572,8.1646,13.1991;12.7422,6.6383,12.2938;13.0605,8.5216,13.5344;13.2686,10.7612,8.6087;14.5941,9.8095,10.192;12.1439,12.1403,10.7981;12.7656,11.2707,12.8092;9.4739,10.7089,10.2741;9.8734,10.8538,12.5125;11.7565,5.16,10.0035;11.1003,7.3258,8.6314;10.6905,9.5786,7.9092;10.7958,12.1818,8.2659;10.1676,7.6221,6.6227;12.1218,4.1281,10.7763;12.5417,4.3896,11.7404;11.9715,2.8047,10.3708;12.281,2.0017,11.03;11.422,2.5426,9.1162;11.2921,1.5224,8.7712;11.0404,3.6087,8.3086;10.6097,3.4429,7.3276;11.2214,4.9087,8.7848;10.8592,6.104,8.0402;10.2849,6.2648,6.7964;9.9578,5.5638,6.0456;10.6775,8.2478,7.777;9.6754,8.3699,5.5917;9.2994,7.8347,4.7296;9.6919,9.7278,5.7204;9.3079,10.333,4.9121;10.2075,10.3205,6.9009;10.2472,11.7754,7.0982;9.7564,12.69,6.1633;9.3176,12.3525,5.233;9.8343,14.0509,6.4445;9.4574,14.7764,5.7318;10.399,14.4599,7.6487;10.4794,15.509,7.9094;10.8684,13.4905,8.5331;11.3183,13.7511,9.4831;9.6128,7.3739,12.3958;13.2242,7.3158,13.2311;14.3649,10.4678,9.1489;12.7293,12.1393,11.9055;9.1864,10.9554,11.4715;8.2712,6.7366,12.8691;7.944,7.068,14.1362;8.3229,5.3805,12.805;7.2466,7.1372,12.068;7.7255,11.465,11.6619;7.4994,12.5825,10.9218;7.4307,11.7648,12.9445;6.8336,10.5241,11.2501;14.1854,6.5042,14.1518;14.6504,7.221,15.1969;15.2631,6.0645,13.449;13.5615,5.4078,14.6571;15.5998,11.0099,8.3623;16.7723,10.7536,8.9816;15.52,12.3548,8.1872;15.6647,10.4472,7.1247;13.549,13.438,12.1736;14.5548,13.5606,11.2664;12.7652,14.5413,12.0546;14.1075,13.4701,13.4019;11.2558,10.1627,14.8844;11.6626,11.0423,14.9655;11.8722,9.5701,15.3479;13.8781,7.1923,9.75;14.2678,8.0872,9.9014;13.8472,7.0982,8.7837;/R:/0/N:25,42,23,44,40,27,36,21,46,34,31,39,29,38,30,50,48,49,51,52,33,65,53,61,69,57,66,67,68,54,55,56,62,63,64,70,71,72,58,59,60,20,16,19,17,18,3,1,2,11,76,7,9,13,15,10,6,8,12,14,4;73/E:(17,18)(19,20)(23,24)(25,26)(27,28,29)(30,31,32,33,34,35)(36,37,38,39,40,41)(52,53)(54,55)(57,58)(59,60);/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,47.5,48.6,49.6,50.1,51.3,61.4; 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 3334 IntName NiNiNi_7 HFTyp UHF Charge 0 Mult 7 NEL 530 Dim 2245 ENuc 15169.7401886338 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 28 28 28 8 1 8 8 8 8 8 8 8 8 8 8 7 7 7 7 7 6 1 6 1 6 1 6 1 6 6 6 1 6 6 1 6 1 6 6 6 1 6 1 6 1 6 1 6 6 6 6 6 6 9 9 9 6 9 9 9 6 9 9 9 6 9 9 9 6 9 9 9 8 1 1 8 1 1 1051.3601480000004 AuxInfo=1/0/N:42,25,44,23,40,27,36,46,21,34,31,39,29,38,30,33,19,16,18,17,20;48,53,54,55,56,6,7;49,61,62,63,64,8,9;51,69,70,71,72,12,13;52,57,58,59,60,14,15;50,65,66,67,68,10,11;1;3;2;73;76;4/E:;5*(3,4,5)(6,7);;;;;;/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17-1,18-1,19-1,20-1;4*1.3,6-1,7-1;1.3,6-1,7.1;;;;;;1.1/rA:78nNiNiNiO4HOOOOOO1OOOONNNNNC3HC3HC3HC3HC3C3C3HC3C3HC3HC3C3C3HC3HC3HC3HC3C3C3C3C3CFFFCFFFCFFFCFFFCFFFOHHO3HH/rB:;;s1s2s3;s4;s1;s3;s1;s3;s2;;s2;s3;s2;s3;s1;s1;s2;s2;;s16;s21;s21;s23;s23;s25;s25;s27;s16s27;s17s29;s20s30;s31;s17s18s20;s20;s34;s34;s36;s18s36;s19s38;s39;s40;s40;s42;s42;s44;s19s44;s46;s6s7;s8s9;s10s11;s12s13;s14s15;s48;s53;s53;s53;s52;s57;s57;s57;s49;s61;s61;s61;s50;s65;s65;s65;s51;s69;s69;s69;;s73;s73;s1;s76;s76;/rC:11.8716,7.1898,10.5103;11.3969,10.6656,9.5394;11.5124,9.6504,12.7968;11.9684,9.204,10.868;12.9356,9.3936,10.8354;9.9609,7.0041,11.248;10.1572,8.1646,13.1991;12.7422,6.6383,12.2938;13.0605,8.5216,13.5344;13.2686,10.7612,8.6087;14.5941,9.8095,10.192;12.1439,12.1403,10.7981;12.7656,11.2707,12.8092;9.4739,10.7089,10.2741;9.8734,10.8538,12.5125;11.7565,5.16,10.0035;11.1003,7.3258,8.6314;10.6905,9.5786,7.9092;10.7958,12.1818,8.2659;10.1676,7.6221,6.6227;12.1218,4.1281,10.7763;12.5417,4.3896,11.7404;11.9715,2.8047,10.3708;12.281,2.0017,11.03;11.422,2.5426,9.1162;11.2921,1.5224,8.7712;11.0404,3.6087,8.3086;10.6097,3.4429,7.3276;11.2214,4.9087,8.7848;10.8592,6.104,8.0402;10.2849,6.2648,6.7964;9.9578,5.5638,6.0456;10.6775,8.2478,7.777;9.6754,8.3699,5.5917;9.2994,7.8347,4.7296;9.6919,9.7278,5.7204;9.3079,10.333,4.9121;10.2075,10.3205,6.9009;10.2472,11.7754,7.0982;9.7564,12.69,6.1633;9.3176,12.3525,5.233;9.8343,14.0509,6.4445;9.4574,14.7764,5.7318;10.399,14.4599,7.6487;10.4794,15.509,7.9094;10.8684,13.4905,8.5331;11.3183,13.7511,9.4831;9.6128,7.3739,12.3958;13.2242,7.3158,13.2311;14.3649,10.4678,9.1489;12.7293,12.1393,11.9055;9.1864,10.9554,11.4715;8.2712,6.7366,12.8691;7.944,7.068,14.1362;8.3229,5.3805,12.805;7.2466,7.1372,12.068;7.7255,11.465,11.6619;7.4994,12.5825,10.9218;7.4307,11.7648,12.9445;6.8336,10.5241,11.2501;14.1854,6.5042,14.1518;14.6504,7.221,15.1969;15.2631,6.0645,13.449;13.5615,5.4078,14.6571;15.5998,11.0099,8.3623;16.7723,10.7536,8.9816;15.52,12.3548,8.1872;15.6647,10.4472,7.1247;13.549,13.438,12.1736;14.5548,13.5606,11.2664;12.7652,14.5413,12.0546;14.1075,13.4701,13.4019;11.2558,10.1627,14.8844;11.6626,11.0423,14.9655;11.8722,9.5701,15.3479;13.8781,7.1923,9.75;14.2678,8.0872,9.9014;13.8472,7.0982,8.7837;/R:/0/N:25,42,23,44,40,27,36,21,46,34,31,39,29,38,30,50,48,49,51,52,33,65,53,61,69,57,66,67,68,54,55,56,62,63,64,70,71,72,58,59,60,20,16,19,17,18,3,1,2,11,76,7,9,13,15,10,6,8,12,14,4;73/E:(17,18)(19,20)(23,24)(25,26)(27,28,29)(30,31,32,33,34,35)(36,37,38,39,40,41)(52,53)(54,55)(57,58)(59,60);/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,47.5,48.6,49.6,50.1,51.3,61.4; 0 7 TPSS D3BJ Freq def2-TZVPP def2/J RIJCOSX TightSCF defgrid3 CPCM(Acetonitrile) maxcore 60000 pal nprocs 16 scf HFTyp UKS 0.00 0.00 0.00 0.00 0.00 0.00 5.29 9.97 11.69 15.57 16.39 16.87 18.46 19.78 23.84 25.62 27.02 33.30 33.68 42.91 50.29 54.34 58.93 64.74 69.69 77.95 79.97 84.34 89.85 91.85 94.77 99.36 103.62 107.24 110.50 114.07 114.98 121.56 133.76 135.28 139.68 143.27 148.42 149.52 151.74 155.55 163.11 166.34 171.26 183.00 183.92 188.38 192.12 200.57 207.37 211.26 213.44 221.23 222.47 231.25 232.56 245.99 257.76 260.47 264.60 267.68 268.34 277.65 278.15 282.06 284.88 297.35 305.33 307.66 311.69 312.22 314.77 343.97 351.79 355.51 363.06 374.95 411.92 419.47 422.42 429.08 434.09 437.22 443.09 446.62 449.42 450.44 453.86 456.48 457.24 463.79 466.30 471.29 492.29 493.22 493.66 494.03 494.26 494.62 507.80 519.15 559.65 577.38 580.75 586.30 587.32 590.82 591.46 592.80 612.02 635.53 641.98 651.00 657.11 681.27 691.84 694.77 695.26 696.72 697.96 710.53 718.76 738.31 746.36 753.26 759.86 760.94 762.02 762.09 763.27 763.95 774.24 789.94 797.72 804.07 817.14 817.77 820.07 824.22 826.55 855.30 902.97 904.06 952.73 960.13 964.94 974.35 987.11 991.40 1014.32 1015.08 1017.85 1018.57 1046.53 1047.79 1048.07 1049.08 1049.23 1053.43 1055.91 1058.13 1089.60 1094.66 1095.71 1096.37 1096.79 1097.16 1102.12 1124.85 1129.40 1150.60 1152.12 1153.52 1154.23 1155.73 1162.29 1165.73 1175.04 1228.49 1259.28 1282.15 1292.51 1298.33 1302.58 1321.99 1349.42 1358.80 1382.59 1386.80 1387.68 1388.96 1391.95 1393.19 1421.24 1455.27 1461.28 1472.86 1480.39 1523.45 1547.47 1560.62 1577.72 1581.38 1606.56 1609.93 1612.75 1613.63 1625.47 1627.44 1633.68 1634.81 1643.48 1668.24 3158.52 3162.46 3170.15 3174.92 3175.82 3182.83 3186.19 3190.74 3204.37 3219.73 3252.34 3350.67 3396.87 3665.17 3726.36 3742.81 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 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Epsilon 36.7630 Refrac 1.3442 Rsolv 1.3000 Surface type GAUSSIAN VDW Discretization scheme Constant charge density Threshold for H atoms 5.0000 (charges/Ang^2) Threshold for non-H atoms 5.0000 (charges/Ang^2) Epsilon function type CPCM Ni O H N C F 1.9560 1.8240 1.3200 1.8600 2.0400 1.7640 Element-dependent radii Solvent: ACETONITRILE Calculating surface done! ( 0.0s) Cavity surface points 6696 Cavity Volume 5689.3361 Cavity Surface-area 2659.5762 Calculating surface distance matrix done! ( 0.3s) Performing Cholesky decomposition & store done! 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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 Ni Ni Ni O H O O O O O O O O O O N N N N N C H C H C H C H C C C H C C H C H C C C H C H C H C H C C C C C C F F F C F F F C F F F C F F F C F F F O H H O H H 27.1620 27.1623 27.1177 8.8884 0.7127 8.4477 8.4264 8.4800 8.4305 8.4302 8.4980 8.4967 8.4289 8.4472 8.4247 7.1645 7.1862 7.1693 7.1115 6.8952 5.9808 0.8862 6.0794 0.8819 6.0380 0.8770 6.1208 0.9017 5.9156 5.7874 6.0869 0.8557 5.8322 5.9908 0.8595 6.0805 0.8959 5.8022 5.8686 6.1034 0.9072 6.0383 0.8726 6.0778 0.8800 5.9688 0.8850 5.6704 5.6629 5.6900 5.6430 5.6612 5.6061 9.1530 9.1592 9.1615 5.6057 9.1598 9.1527 9.1608 5.5869 9.1519 9.1625 9.1612 5.5980 9.1535 9.1602 9.1611 5.5989 9.1606 9.1579 9.1509 8.3733 0.7394 0.7413 8.4206 0.7375 0.7435 28.0000 28.0000 28.0000 8.0000 1.0000 8.0000 8.0000 8.0000 8.0000 8.0000 8.0000 8.0000 8.0000 8.0000 8.0000 7.0000 7.0000 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1.4693 0.9975 0.9867 1.5093 0.9994 1.2441 1.0571 1.3650 1.0032 1.4064 0.9770 1.3901 0.9899 1.3881 0.9660 0.9672 0.9690 0.9656 0.9658 0.9690 1.1624 1.1465 1.1392 1.1438 1.1630 1.1384 1.1647 1.1363 1.1266 1.1647 1.1410 1.1385 1.1391 1.1322 1.1652 0.9440 0.9442 0.8918 0.9482 0 3 0 5 0 7 0 15 0 16 0 75 1 3 1 9 1 11 1 13 1 17 1 18 2 3 2 6 2 8 2 12 2 14 2 72 3 4 5 47 6 47 7 48 8 48 9 49 10 49 10 76 11 50 12 50 13 51 14 51 15 20 15 28 16 29 16 32 17 32 17 37 18 38 18 45 19 30 19 32 19 33 20 21 20 22 22 23 22 24 24 25 24 26 26 27 26 28 28 29 29 30 30 31 33 34 33 35 35 36 35 37 37 38 38 39 39 40 39 41 41 42 41 43 43 44 43 45 45 46 47 52 48 60 49 64 50 68 51 56 52 53 52 54 52 55 56 57 56 58 56 59 60 61 60 62 60 63 64 65 64 66 64 67 68 69 68 70 68 71 72 73 72 74 75 76 75 77 -0.165546148 -8277.622485176522 -8.930575320 6.361678221 -2.568897099 -18.762513180 15.467208416 -3.295304764 -45.449914175 35.285692856 -10.164221319 SCF 10.989525050 27.933152792 298.15 1.00 1067.51 -8277.62248518 0.44538134 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