Orca 6.0.0 RELEASE 1 2 3 4 5 6 11s6p2d1f 11s6p2d1f 11s6p2d1f 17s12p7d2f1g 11s6p2d1f 5s2p1d 5s3p2d1f 5s3p2d1f 5s3p2d1f 6s5p4d2f1g 5s3p2d1f 3s2p1d 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 O O C O O C C C F F F F F F Ni C N C N C N C N C H H H C H H H C H H H C H H H 1 1 2 1 1 2 2 2 3 3 3 3 3 3 4 2 5 2 5 2 5 2 5 2 6 6 6 2 6 6 6 2 6 6 6 2 6 6 6 436.8366191999999 AuxInfo=1/0/N:6,7,9,10,11,1,4;3,8,12,13,14,2,5;28,16,17;32,18,19;36,20,21;24,22,23;15/E:2*(3,4,5)(6,7);;;;;/CRV:2*1.3,6.1,7-1;4*2.2,3.1;/rA:39nO1O1C3OOC3CCFFFFFFNiC2N2C2N2C2N2C2N2CHHHCHHHCHHHCHHH/rB:;s2;;s3;s1s4;s6;s3;s7;s7;s7;s8;s8;s8;s4s5;;s15s16;;s15s18;;s15s20;;s15s22;s22;s24;s24;s24;s16;s28;s28;s28;s18;s32;s32;s32;s20;s36;s36;s36;/rC:.807,1.475,9.1699;2.6558,7.2174,7.204;2.1878,6.6923,6.1909;2.6959,1.9995,7.9904;1.9436,5.4765,5.9014;1.9615,1.3097,8.7688;2.7304,.0341,9.2645;1.7959,7.6304,4.995;3.0855,-.7716,8.2229;1.9999,-.725,10.1156;3.8812,.3623,9.9177;.4689,7.5325,4.6962;2.0459,8.9377,5.2445;2.4793,7.308,3.8599;2.2668,3.7862,7.044;1.0231,5.081,9.6692;1.4774,4.616,8.7157;5.2132,4.6966,7.8907;4.1456,4.3807,7.5862;3.5172,2.4612,4.394;3.0668,2.9379,5.3443;-.6237,2.8251,6.0729;.4173,3.166,6.4371;-1.9324,2.3892,5.6258;-2.5824,3.2588,5.4967;-1.8357,1.8622,4.6729;-2.3652,1.7175,6.372;.4506,5.6646,10.8665;-.1283,4.9061,11.4002;1.2526,6.0325,11.5118;-.2037,6.4955,10.5894;6.5507,5.1049,8.2746;6.8806,4.5135,9.1327;7.2351,4.945,7.4371;6.5435,6.1649,8.5425;4.0841,1.8621,3.201;4.6898,2.6039,2.6736;4.7116,1.0126,3.4833;3.2778,1.5185,2.5475;/R:/0/N:24,28,32,36,22,16,18,20,3,6,8,7,12,13,14,9,10,11,23,17,19,21,15,2,1,5,4/E:(1,2,3,4)(5,6,7,8)(9,10)(11,12)(13,14,15,16,17,18)(19,20,21,22)(24,25)(26,27)/CRV:5.2,6.2,7.2,8.2,9.3,10.3,19.2,20.2,21.2,22.2,23.6,24.1,25.1 Method DFT(GTOs) Exchange B88 XAlpha 0.666667 XBeta 0.004200 Correlation LYP LDAOpt VWN-5 PostSCFGGA off Hybrid DFT is turned on ScalHFX 0.200000 ScalDFX 0.720000 ScalDFC 0.810000 ScalLDAC 1.000000 Perturbative correction 0.000000 NL short-range parameter 4.800000 RI-approximation to the Coulomb term is turned on functions 1495 RIJ-COSX (HFX calculated with COS-X)) on IntName Ni_2TFA_4ACN HFTyp UHF Charge 0 Mult 3 NEL 226 Dim 1038 ENuc 3248.5008468727 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 8 8 6 8 8 6 6 6 9 9 9 9 9 9 28 6 7 6 7 6 7 6 7 6 1 1 1 6 1 1 1 6 1 1 1 6 1 1 1 436.8366191999999 AuxInfo=1/0/N:6,7,9,10,11,1,4;3,8,12,13,14,2,5;28,16,17;32,18,19;36,20,21;24,22,23;15/E:2*(3,4,5)(6,7);;;;;/CRV:2*1.3,6.1,7-1;4*2.2,3.1;/rA:39nO1O1C3OOC3CCFFFFFFNiC2N2C2N2C2N2C2N2CHHHCHHHCHHHCHHH/rB:;s2;;s3;s1s4;s6;s3;s7;s7;s7;s8;s8;s8;s4s5;;s15s16;;s15s18;;s15s20;;s15s22;s22;s24;s24;s24;s16;s28;s28;s28;s18;s32;s32;s32;s20;s36;s36;s36;/rC:.807,1.475,9.1699;2.6558,7.2174,7.204;2.1878,6.6923,6.1909;2.6959,1.9995,7.9904;1.9436,5.4765,5.9014;1.9615,1.3097,8.7688;2.7304,.0341,9.2645;1.7959,7.6304,4.995;3.0855,-.7716,8.2229;1.9999,-.725,10.1156;3.8812,.3623,9.9177;.4689,7.5325,4.6962;2.0459,8.9377,5.2445;2.4793,7.308,3.8599;2.2668,3.7862,7.044;1.0231,5.081,9.6692;1.4774,4.616,8.7157;5.2132,4.6966,7.8907;4.1456,4.3807,7.5862;3.5172,2.4612,4.394;3.0668,2.9379,5.3443;-.6237,2.8251,6.0729;.4173,3.166,6.4371;-1.9324,2.3892,5.6258;-2.5824,3.2588,5.4967;-1.8357,1.8622,4.6729;-2.3652,1.7175,6.372;.4506,5.6646,10.8665;-.1283,4.9061,11.4002;1.2526,6.0325,11.5118;-.2037,6.4955,10.5894;6.5507,5.1049,8.2746;6.8806,4.5135,9.1327;7.2351,4.945,7.4371;6.5435,6.1649,8.5425;4.0841,1.8621,3.201;4.6898,2.6039,2.6736;4.7116,1.0126,3.4833;3.2778,1.5185,2.5475;/R:/0/N:24,28,32,36,22,16,18,20,3,6,8,7,12,13,14,9,10,11,23,17,19,21,15,2,1,5,4/E:(1,2,3,4)(5,6,7,8)(9,10)(11,12)(13,14,15,16,17,18)(19,20,21,22)(24,25)(26,27)/CRV:5.2,6.2,7.2,8.2,9.3,10.3,19.2,20.2,21.2,22.2,23.6,24.1,25.1 0 3 b3lyp d3bj def2-TZVPP def2/J RIJCOSX TightSCF defgrid3 CPCM(Acetonitrile) maxcore 3080 pal nprocs 8 scf HFTyp UKS 436.8366191999999 AuxInfo=1/0/N:6,7,9,10,11,1,4;3,8,12,13,14,2,5;28,16,17;32,18,19;36,20,21;24,22,23;15/E:2*(3,4,5)(6,7);;;;;/CRV:2*1.3,6.1,7-1;4*2.2,3.1;/rA:39nO1O1C3OOC3CCFFFFFFNiC2N2C2N2C2N2C2N2CHHHCHHHCHHHCHHH/rB:;s2;;s3;s1s4;s6;s3;s7;s7;s7;s8;s8;s8;s4s5;;s15s16;;s15s18;;s15s20;;s15s22;s22;s24;s24;s24;s16;s28;s28;s28;s18;s32;s32;s32;s20;s36;s36;s36;/rC:.807,1.475,9.1699;2.6558,7.2174,7.204;2.1878,6.6923,6.1909;2.6959,1.9995,7.9904;1.9436,5.4765,5.9014;1.9615,1.3097,8.7688;2.7304,.0341,9.2645;1.7959,7.6304,4.995;3.0855,-.7716,8.2229;1.9999,-.725,10.1156;3.8812,.3623,9.9177;.4689,7.5325,4.6962;2.0459,8.9377,5.2445;2.4793,7.308,3.8599;2.2668,3.7862,7.044;1.0231,5.081,9.6692;1.4774,4.616,8.7157;5.2132,4.6966,7.8907;4.1456,4.3807,7.5862;3.5172,2.4612,4.394;3.0668,2.9379,5.3443;-.6237,2.8251,6.0729;.4173,3.166,6.4371;-1.9324,2.3892,5.6258;-2.5824,3.2588,5.4967;-1.8357,1.8622,4.6729;-2.3652,1.7175,6.372;.4506,5.6646,10.8665;-.1283,4.9061,11.4002;1.2526,6.0325,11.5118;-.2037,6.4955,10.5894;6.5507,5.1049,8.2746;6.8806,4.5135,9.1327;7.2351,4.945,7.4371;6.5435,6.1649,8.5425;4.0841,1.8621,3.201;4.6898,2.6039,2.6736;4.7116,1.0126,3.4833;3.2778,1.5185,2.5475;/R:/0/N:24,28,32,36,22,16,18,20,3,6,8,7,12,13,14,9,10,11,23,17,19,21,15,2,1,5,4/E:(1,2,3,4)(5,6,7,8)(9,10)(11,12)(13,14,15,16,17,18)(19,20,21,22)(24,25)(26,27)/CRV:5.2,6.2,7.2,8.2,9.3,10.3,19.2,20.2,21.2,22.2,23.6,24.1,25.1 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 O C F Ni N H 1.8240 2.0400 1.7640 1.9560 1.8600 1.3200 Element-dependent radii Solvent: ACETONITRILE Calculating surface done! ( 0.0s) Cavity surface points 4115 Cavity Volume 2998.3658 Cavity Surface-area 1661.0165 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.4s) Overall time for CPCM initialization 0.6s -3091.82509020848329 3248.50084687267281 -6340.25723582899263 -10755.40326175699738 4415.14602592800475 -0.06871383263165 -6174.87891992725599 3083.05382971877225 2.00284499102973 114.000001889285 112.000001528266 226.000003417551 -197.394182349357 -9.809571477283 -207.203753826640 2.005255 1.0 2.000000 0.005255 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 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 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-33.2853 -33.2846 -33.2529 -33.2517 -28.8951 -28.8818 -26.7460 -26.7257 -25.6623 -25.5843 -25.5833 -25.5358 -21.1490 -21.1316 -21.1300 -21.1205 -19.7992 -19.7883 -16.9806 -16.9290 -16.0949 -16.0942 -16.0590 -16.0541 -14.8807 -14.3155 -14.2266 -14.2150 -14.0073 -13.8352 -13.2719 -13.1081 -12.8932 -12.8928 -12.8452 -12.8438 -12.6193 -12.6073 -12.6028 -12.5737 -12.5573 -12.5275 -12.5158 -12.5082 -12.4778 -12.3588 -12.2959 -12.2297 -12.0446 -12.0318 -11.8141 -11.7944 -11.6881 -11.6827 -11.3155 -11.3149 -11.2239 -11.2227 -10.7634 -10.3187 -10.1869 -9.8958 -9.7737 -9.7167 -9.7004 -9.6937 -9.4351 -9.1322 -9.1290 -9.0370 -8.1254 -8.0938 -7.8683 -7.8480 -7.5115 -7.4043 -7.0792 -0.1382 -0.0808 -0.0591 -0.0430 0.1928 0.1955 0.3451 0.3762 0.4445 0.4892 0.7458 UP 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 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 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 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-7.6670 -7.6268 -7.4183 -7.3759 -1.4811 -1.3825 -0.0769 -0.0476 -0.0370 -0.0213 0.2225 0.2249 0.3884 0.4185 0.4750 DOWN -0.0000000 2.0000000 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 27 28 29 30 31 32 33 34 35 36 37 38 O O C O O C C C F F F F F F Ni C N C N C N C N C H H H C H H H C H H H C H H H -0.476918 -0.476275 0.281294 -0.532897 -0.533333 0.281804 0.503644 0.503525 -0.197802 -0.190935 -0.197399 -0.197698 -0.190977 -0.197563 0.669979 -0.001275 -0.073225 0.002161 -0.071321 0.008884 -0.067761 0.002739 -0.070853 -0.129472 0.144729 0.145036 0.145146 -0.131204 0.144620 0.145397 0.144851 -0.129259 0.144755 0.144992 0.145036 -0.128080 0.145296 0.145043 0.145317 -0.001315 -0.001323 -0.002256 0.055186 0.055571 -0.002231 0.007789 0.007820 -0.000050 0.000989 -0.000034 -0.000045 0.000995 -0.000039 1.712723 -0.016261 0.058549 -0.014810 0.055707 -0.013278 0.053320 -0.014900 0.055854 0.002351 -0.000611 -0.000620 -0.000619 0.002469 -0.000633 -0.000652 -0.000654 0.002341 -0.000605 -0.000624 -0.000614 0.002263 -0.000584 -0.000581 -0.000588 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 O O C O O C C C F F F F F F Ni C N C N C N C N C H H H C H H H C H H H C H H H -0.004122 -0.003648 -0.572919 0.101375 0.101263 -0.573095 -0.590630 -0.590716 0.154754 0.168990 0.155315 0.154942 0.169115 0.155038 -0.342755 -0.044079 0.219484 -0.044830 0.214256 -0.045184 0.208650 -0.044655 0.214195 0.041771 0.056002 0.055935 0.056070 0.041698 0.055882 0.056128 0.056128 0.041726 0.055960 0.055970 0.056059 0.041786 0.056053 0.056028 0.056059 -0.001301 -0.001306 0.003453 0.052528 0.052861 0.003446 0.005138 0.005166 -0.000016 0.001243 0.000005 -0.000008 0.001250 -0.000003 1.711140 -0.005445 0.049048 -0.004750 0.048110 -0.004137 0.047148 -0.004789 0.048152 -0.000710 -0.000333 -0.000347 -0.000347 -0.000770 -0.000357 -0.000361 -0.000362 -0.000706 -0.000330 -0.000349 -0.000344 -0.000648 -0.000322 -0.000317 -0.000329 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 O O C O O C C C F F F F F F Ni C N C N C N C N C H H H C H H H C H H H C H H H 8.4769 8.4763 5.7187 8.5329 8.5333 5.7182 5.4964 5.4965 9.1978 9.1909 9.1974 9.1977 9.1910 9.1976 27.3300 6.0013 7.0732 5.9978 7.0713 5.9911 7.0678 5.9973 7.0709 6.1295 0.8553 0.8550 0.8549 6.1312 0.8554 0.8546 0.8551 6.1293 0.8552 0.8550 0.8550 6.1281 0.8547 0.8550 0.8547 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 28.0000 6.0000 7.0000 6.0000 7.0000 6.0000 7.0000 6.0000 7.0000 6.0000 1.0000 1.0000 1.0000 6.0000 1.0000 1.0000 1.0000 6.0000 1.0000 1.0000 1.0000 6.0000 1.0000 1.0000 1.0000 -0.4769 -0.4763 0.2813 -0.5329 -0.5333 0.2818 0.5036 0.5035 -0.1978 -0.1909 -0.1974 -0.1977 -0.1910 -0.1976 0.6700 -0.0013 -0.0732 0.0022 -0.0713 0.0089 -0.0678 0.0027 -0.0709 -0.1295 0.1447 0.1450 0.1451 -0.1312 0.1446 0.1454 0.1449 -0.1293 0.1448 0.1450 0.1450 -0.1281 0.1453 0.1450 0.1453 1.9938 1.9959 4.2650 1.8950 1.8944 4.2635 4.4274 4.4280 1.0860 1.1073 1.0866 1.0861 1.1073 1.0863 3.6326 3.6987 3.1642 3.6892 3.1334 3.6760 3.1045 3.6883 3.1332 3.8272 0.9878 0.9877 0.9886 3.8266 0.9890 0.9877 0.9879 3.8270 0.9878 0.9876 0.9886 3.8283 0.9877 0.9879 0.9876 1.9938 1.9959 4.2650 1.8920 1.8914 4.2635 4.4273 4.4280 1.0860 1.1073 1.0866 1.0861 1.1073 1.0863 2.1491 3.6984 3.1618 3.6890 3.1312 3.6758 3.1024 3.6881 3.1309 3.8272 0.9878 0.9877 0.9886 3.8266 0.9890 0.9877 0.9879 3.8270 0.9878 0.9876 0.9886 3.8283 0.9877 0.9879 0.9876 0.0000 0.0000 0.0000 0.0031 0.0031 0.0000 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.4835 0.0002 0.0024 0.0002 0.0023 0.0002 0.0021 0.0002 0.0023 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.8192 1.8228 1.4890 0.9665 1.4905 0.2976 0.2981 0.9663 1.1031 1.1296 1.1042 1.1036 1.1297 1.1039 0.3892 0.3699 0.3478 0.3711 2.7114 0.9156 2.7171 0.9165 2.7251 0.9152 2.7160 0.9164 0.9546 0.9547 0.9545 0.9546 0.9551 0.9548 0.9544 0.9547 0.9546 0.9546 0.9548 0.9547 0 5 1 2 2 4 2 7 3 5 3 14 4 14 5 6 6 8 6 9 6 10 7 11 7 12 7 13 14 16 14 18 14 20 14 22 15 16 15 27 17 18 17 31 19 20 19 35 21 22 21 23 23 24 23 25 23 26 27 28 27 29 27 30 31 32 31 33 31 34 35 36 35 37 35 38 -0.067141675 -3091.892231883662 -0.012255782 0.617171194 0.604915411 -0.425659818 -0.258089510 -0.683749328 -0.665882391 -0.696885461 -1.362767852 SCF 1.640296320 4.169301906