Orca 6.1.0 RELEASE 1 2 3 4 5 25s19p10d3f1g 25s19p10d3f1g 21s15p4d2f1g 16s9p3d2f1g 7s3p2d1f 12s7p5d3f1g 12s7p5d3f1g 10s7p4d2f1g 8s5p3d2f1g 4s3p2d1f 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 Ni Fe P P C C C C H C H C H C H C H C C H C H C H C H C H C H C H C H C H C H C H C H C H C C H C H C H C H C H C C H C H C H C H C H C H C H C H H C H H C H C H C H H C H H 1 2 3 3 4 4 4 4 5 4 5 4 5 4 5 4 5 4 4 5 4 5 4 5 4 5 4 5 4 5 4 5 4 5 4 5 4 5 4 5 4 5 4 5 4 4 5 4 5 4 5 4 5 4 5 4 4 5 4 5 4 5 4 5 4 5 4 5 4 5 4 5 5 4 5 5 4 5 4 5 4 5 5 4 5 5 680.9353220000003 AuxInfo=1/0/N:50,61,48,52,59,63,39,41,46,54,57,65,37,43,45,56,5,3;12,23,10,14,21,25,31,33,8,16,19,27,29,35,7,18,6,4;67,69,84,71,81,74,79,77;2;1/E:2*(1,2)(3,4,5,6)(7,8)(9,10,11,12)(13,14)(15,16);(1,2,7,8)(3,4,5,6);;/CRV:2*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;1.3,2.3,7.3,8.3;;/rA:86nNiFeP4P4CCC3C3HC3HC3HC3HC3HC3C3HC3HC3HC3HC3HCHCHCHCHCHCHCHCHC3C3HC3HC3HC3HC3HC3C3HC3HC3HC3HC3HCHCHCHHCHHCHCHCHHCHH/rB:;s1;s1;s2s3;s2s4;s4;s7;s8;s8;s10;s10;s12;s12;s14;s7s14;s16;s4;s18;s19;s19;s21;s21;s23;s23;s25;s18s25;s27;s2s6;s29;s2s29;s31;s2s31;s33;s2s6s33;s35;s2s5;s37;s2s37;s39;s2s39;s41;s2s5s41;s43;s3;s45;s46;s46;s48;s48;s50;s50;s52;s45s52;s54;s3;s56;s57;s57;s59;s59;s61;s61;s63;s56s63;s65;s1;s67;s1s67;s69;s69;s71;s71;s71;s74;s74;s1s74;s77;s1s77;s79;s79;s81;s81;s67s81;s84;s84;/rC:-.1979,.4283,.0018;2.5222,3.0361,-1.904;1.1308,1.8814,.9424;.2099,.5985,-2.136;2.616,2.488,.0523;.942,2.1374,-2.8143;-1.2501,.3594,-3.2427;-1.6511,-.9261,-3.6261;-1.0316,-1.7833,-3.3754;-2.8343,-1.1194,-4.3307;-3.1268,-2.1241,-4.6236;-3.6433,-.034,-4.6551;-4.5685,-.1853,-5.2035;-3.2559,1.2475,-4.2727;-3.8774,2.1022,-4.5254;-2.0706,1.4428,-3.571;-1.7768,2.4493,-3.2849;1.3829,-.6407,-2.8727;1.4739,-.8412,-4.2548;.8212,-.2856,-4.9234;2.3875,-1.7482,-4.7802;2.4472,-1.891,-5.8557;3.2212,-2.474,-3.932;3.9319,-3.1851,-4.3436;3.1314,-2.2911,-2.5563;3.7685,-2.8616,-1.8862;2.2146,-1.3827,-2.0335;2.1299,-1.248,-.9576;.5875,3.4588,-2.3699;-.1682,3.6959,-1.6353;1.4462,4.3991,-3.0101;1.4459,5.4683,-2.8446;2.3402,3.6763,-3.8528;3.1432,4.0998,-4.4419;2.0344,2.2883,-3.7398;2.5723,1.4831,-4.219;3.4727,1.657,-.7507;3.37,.5903,-.8869;4.4381,2.4864,-1.3931;5.1927,2.1515,-2.0925;4.1913,3.8343,-1.0003;4.7247,4.7081,-1.3513;3.0763,3.8421,-.1117;2.618,4.7211,.3179;.399,3.5208,1.4272;1.0448,4.3755,2.3279;1.9814,4.0661,2.7844;.4998,5.6151,2.6438;1.0146,6.2674,3.3438;-.7024,6.0192,2.0671;-1.1294,6.9864,2.3174;-1.3569,5.175,1.1766;-2.3,5.4767,.7297;-.809,3.9334,.8641;-1.3268,3.2651,.18;1.8549,1.367,2.5638;1.1212,1.5231,3.7462;.1721,2.0531,3.7272;1.5969,1.0139,4.9493;1.0158,1.1501,5.8573;2.8082,.3286,4.9911;3.1791,-.0709,5.9305;3.5414,.1623,3.8195;4.4911,-.3652,3.8422;3.0691,.6762,2.6157;3.6586,.5496,1.7116;-2.3073,.5734,.1243;-2.6126,1.4709,-.416;-1.7687,.7207,1.3963;-1.6803,1.732,1.7861;-1.775,-.3784,2.4458;-2.6654,-1.0021,2.3077;-1.8803,.0795,3.4367;-.4964,-1.2477,2.4354;.2375,-.8093,3.1173;-.7234,-2.2507,2.8343;.1462,-1.3626,1.0737;1.2229,-1.5393,1.0885;-.5555,-1.6626,-.0872;.0129,-2.0615,-.9244;-2.0451,-1.9583,-.1168;-2.3351,-2.4359,.8258;-2.2436,-2.6987,-.9012;-2.9194,-.7107,-.3814;-3.0808,-.6084,-1.4583;-3.9181,-.8552,.064;/R:/0/N:12,23,50,61,10,14,21,25,48,52,59,63,8,16,19,27,46,54,57,65,71,74,84,81,7,18,45,56,69,77,67,79,31,33,39,41,29,35,37,43,6,5,2,1,4,3/E:(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)(45,46)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,25.3,26.3,27.3,28.3,43.10,44.6,45.4,46.4 Method DFT(GTOs) Functional kind Exchange-Correlation Functional name wB97M-V exchange-correlation functional Functional family Hybrid MGGA Functional refs [ 0] N. Mardirossian and M. Head-Gordon., J. Chem. Phys. 144, 214110 (2016), doi: 10.1063/1.4952647 Fraction of HF Exchange (short range) 0.1500 Fraction of HF Exchange ( int64 range ) 1.0000 Range separation parameter mu 0.3000 Functional external parameters 17 Parameter 0 _cx00 = 8.500000e-01 : u^00 coefficient for exchange Parameter 1 _cx01 = 1.007000e+00 : u^01 coefficient for exchange Parameter 2 _cx10 = 2.590000e-01 : u^10 coefficient for exchange Parameter 3 _css00 = 4.430000e-01 : u^00 coefficient for same-spin correlation Parameter 4 _css04 = -1.437000e+00 : u^04 coefficient for same-spin correlation Parameter 5 _css10 = -4.535000e+00 : u^10 coefficient for same-spin correlation Parameter 6 _css20 = -3.390000e+00 : u^20 coefficient for same-spin correlation Parameter 7 _css43 = 4.278000e+00 : u^43 coefficient for same-spin correlation Parameter 8 _cos00 = 1.000000e+00 : u^00 coefficient for opposite-spin correlation Parameter 9 _cos10 = 1.358000e+00 : u^10 coefficient for opposite-spin correlation Parameter 10 _cos20 = 2.924000e+00 : u^20 coefficient for opposite-spin correlation Parameter 11 _cos21 = -8.812000e+00 : u^21 coefficient for opposite-spin correlation Parameter 12 _cos60 = -1.390000e+00 : u^60 coefficient for opposite-spin correlation Parameter 13 _cos61 = 9.142000e+00 : u^61 coefficient for opposite-spin correlation Parameter 14 _alpha = 1.000000e+00 : fraction of HF exchange Parameter 15 _beta = -8.500000e-01 : fraction of short-range exchange Parameter 16 _omega = 3.000000e-01 : range-separation constant Long-range corrected/Screened/Range-Separated Hybrid DFT is turned on Amount of maximum screened exact exchange 0.850000 Range separation parameter mu (erf(mu*r12)/r12) 0.300000 NL short-range parameter 6.000000 NL long-range parameter 0.010000 RI-approximation to the Coulomb term is turned on functions 2778 RIJ-COSX (HFX calculated with COS-X)) on IntName NiCODdppf_sps_wb97mv HFTyp RHF Charge 0 Mult 1 NEL 376 Dim 4086 ENuc 8404.8349962814 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 SOSCF CNVSOSCF on Start iteration SOSCFMaxIt 150 Startup grad/error SOSCFStart 0.003300 Hessian update SOSCFHessUp L-BFGS Autom. constraints SOSCFAutoConstrain off 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 1.000e-12 Eh TCut 1.000e-13 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 26 15 15 6 6 6 6 1 6 1 6 1 6 1 6 1 6 6 1 6 1 6 1 6 1 6 1 6 1 6 1 6 1 6 1 6 1 6 1 6 1 6 1 6 6 1 6 1 6 1 6 1 6 1 6 6 1 6 1 6 1 6 1 6 1 6 1 6 1 6 1 1 6 1 1 6 1 6 1 6 1 1 6 1 1 680.9353220000003 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0 1 wb97m-v ma-def2-qzvp SP TIGHTSCF SMD(benzene) pal nprocs 10 maxcore 3500 680.9353220000003 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Epsilon 2.2706 Refrac 1.5011 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 Fe P C H 1.8400 1.9400 2.1200 1.8500 1.2000 Element-dependent radii Solvent: BENZENE Soln 1.5011 Soln25 1.4972 Sola 0.0000 Solb 0.1400 Solg 40.6200 Solc 1.0000 Solh 0.0000 Calculating surface done! ( 0.0s) Cavity surface points 6137 Cavity Volume 4388.7825 Cavity Surface-area 2130.5155 Calculating surface distance matrix done! ( 0.5s) Performing Cholesky decomposition & store done! ( 1.5s) Overall time for CPCM initialization 2.0s -5079.38956033969498 8404.83499628140271 -13485.52533898390357 -23748.46408973665166 10262.93875075274809 -0.01501817179181 -10149.25568447864134 5069.86612413894727 2.00187843938431 188.000505305827 188.000505305827 376.001010611654 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 2.0000 2.0000 2.0000 2.0000 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H C H C H C C H C H C H C H C H C C H C H C H C H C H C H C H C H H C H H C H C H C H H C H H 27.7579 23.8180 15.0909 15.3466 6.3065 6.1783 5.8360 6.2186 0.8797 6.0783 0.8727 6.1637 0.8777 6.1480 0.8693 6.1806 0.9050 5.8590 6.1354 0.8654 6.0732 0.8668 6.1455 0.8779 6.2642 0.8721 6.1666 0.8109 6.2639 0.8346 6.3248 0.8358 6.3057 0.8405 6.5096 0.8605 6.2574 0.8558 6.2853 0.8301 6.3023 0.8465 6.4979 0.8586 5.7199 6.1812 0.8601 6.1562 0.8676 6.1591 0.8807 6.2232 0.8719 6.1884 0.8051 5.8673 6.2180 0.8703 6.0997 0.8725 6.1760 0.8756 6.1420 0.8701 6.1676 0.9047 6.1553 0.9311 6.0257 0.9316 6.1926 0.9110 0.8965 6.1791 0.9008 0.8951 6.1108 0.9397 6.0656 0.9331 6.2005 0.9094 0.9010 6.1722 0.8995 0.8983 28.0000 26.0000 15.0000 15.0000 6.0000 6.0000 6.0000 6.0000 1.0000 6.0000 1.0000 6.0000 1.0000 6.0000 1.0000 6.0000 1.0000 6.0000 6.0000 1.0000 6.0000 1.0000 6.0000 1.0000 6.0000 1.0000 6.0000 1.0000 6.0000 1.0000 6.0000 1.0000 6.0000 1.0000 6.0000 1.0000 6.0000 1.0000 6.0000 1.0000 6.0000 1.0000 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3.6713 1.0062 3.7736 0.9812 3.5268 0.9966 4.0322 0.9488 0.9743 3.8720 0.9326 0.9864 3.6906 0.9844 3.5588 1.0009 4.0347 0.9486 0.9784 3.8515 0.9268 0.9893 -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 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 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 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 -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 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.1466 0.1484 0.1027 0.1043 0.2092 0.1165 0.1432 0.1356 0.1872 0.1840 0.2469 0.3204 0.1208 0.2878 0.3193 0.2170 0.3022 1.0394 -0.1213 -0.1322 0.6106 0.9305 -0.1127 0.1322 0.9269 0.9743 -0.1959 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21 20 22 20 26 22 23 22 24 24 25 24 26 26 27 28 29 28 30 30 31 30 32 32 33 32 34 34 35 36 37 36 38 38 39 38 40 40 41 40 42 42 43 44 45 44 47 44 53 45 46 45 47 45 48 47 48 47 49 47 53 49 50 49 51 51 52 51 53 53 54 55 56 55 64 56 57 56 58 58 59 58 60 58 64 60 61 60 62 62 63 62 64 64 65 66 67 66 68 66 83 68 69 68 70 68 83 70 71 70 72 70 73 73 74 73 75 73 76 76 77 76 78 78 79 78 80 80 81 80 82 80 83 83 84 83 85 -5079.389560339695 -18.020166010 18.694468591 0.674302581 -17.251539148 17.880631562 0.629092414 12.648936347 -13.117294785 -0.468358438 SCF 1.034311782 2.629011619