Orca 5.0.4 RELEASE 1 2 3 4 5 6 11s6p2d1f 11s6p2d1f 5s1p 8s7p6d1f 11s6p2d1f 11s6p2d1f 5s3p2d1f 5s3p2d1f 3s1p 6s4p3d1f 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 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 N C C C C C H C C C N C C C C C C H Ir B O C C H H H C H H H C O C H H H C H H H B O C C H H H C H H H C O C H H H C H H H B O C C H H H C H H H C O C H H H C H H H C C H H H H H H H H H H H H H H 1 2 2 2 2 2 3 2 2 2 1 2 2 2 2 2 2 3 4 5 6 2 2 3 3 3 2 3 3 3 2 6 2 3 3 3 2 3 3 3 5 6 2 2 3 3 3 2 3 3 3 2 6 2 3 3 3 2 3 3 3 5 6 2 2 3 3 3 2 3 3 3 2 6 2 3 3 3 2 3 3 3 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 1 Ir ECP Def2-ECP 18 Ir 1 757.0236000000006 AuxInfo=1/0/N:8,17,83,84,9,16,6,12,5,13,4,14,3,15,2,10,1,11;23,27,33,37,22,31,20,21,32;44,48,54,58,43,52,41,42,53;65,69,75,79,64,73,62,63,74;19/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18);3*(1,2,3,4)(5,6)(8,9);/CRV: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;3*7+1;/rA:98nNC3C3C3C3C3HCC3C3NC3C3C3C3C3CHIrBOCCHHHCHHHCOCHHHCHHHBOCCHHHCHHHCOCHHHCHHHBOCCHHHCHHHCOCHHHCHHHCCHHHHHHHHHHHHHH/rB:s1;s2;s3;s4;s1s5;s6;s5;s3;s2;s10;s11;s12;s13;s10s14;s9s15;s13;s12;s1s11;s19;s20;s21;s22;s23;s23;s23;s22;s27;s27;s27;s22;s20s31;s31;s33;s33;s33;s31;s37;s37;s37;s19;s41;s42;s43;s44;s44;s44;s43;s48;s48;s48;s43;s41s52;s52;s54;s54;s54;s52;s58;s58;s58;s19;s62;s63;s64;s65;s65;s65;s64;s69;s69;s69;s64;s62s73;s73;s75;s75;s75;s73;s79;s79;s79;s4;s14;s9;s16;s17;s17;s17;s84;s84;s84;s83;s83;s83;s8;s8;s8;/rC:-1.3876,.2263,-2.4473;-2.6898,.2752,-2.0534;-3.6833,-.5921,-2.6046;-3.2853,-1.5325,-3.6097;-1.9317,-1.5525,-4.0011;-1.0332,-.6547,-3.3831;.0266,-.6527,-3.6678;-1.4204,-2.503,-5.0539;-5.0291,-.4604,-2.1083;-3.0459,1.2535,-1.0432;-2.0563,2.0654,-.5769;-2.3524,2.9795,.3494;-3.6456,3.1598,.8884;-4.6932,2.3398,.4241;-4.392,1.3569,-.5742;-5.3643,.4605,-1.1448;-3.867,4.2226,1.9348;-1.5187,3.6177,.6707;.0317,1.7014,-1.4328;.4312,2.7636,-3.0695;.2566,2.2288,-4.3567;.2739,3.3192,-5.3123;.9266,2.8328,-6.6072;1.9224,2.3929,-6.4179;1.0364,3.6693,-7.3254;.2908,2.0558,-7.0766;-1.1894,3.7115,-5.5744;-1.2719,4.5002,-6.3471;-1.7399,2.8171,-5.9269;-1.6761,4.0704,-4.647;1.0862,4.4339,-4.5379;.803,4.1106,-3.1505;2.6067,4.3202,-4.7293;2.953,3.2942,-4.5118;2.9116,4.6024,-5.7556;3.1051,5.0055,-4.0155;.6307,5.8679,-4.8136;-.4262,6.0229,-4.5311;1.2494,6.5743,-4.2252;.7523,6.1154,-5.887;1.0837,3.0484,-.3357;2.3138,2.8217,.3171;2.8251,4.0862,.8088;3.6126,3.8468,2.0975;3.0164,3.289,2.8422;4.5231,3.2553,1.8749;3.9284,4.8102,2.5451;3.7579,4.6429,-.2814;4.2462,5.5837,.0383;4.5445,3.892,-.4922;3.2031,4.8271,-1.2208;1.5032,4.9306,.9829;.6347,4.3475,-.0218;1.6564,6.4264,.7005;1.9831,6.6099,-.3389;.6841,6.9371,.849;2.3943,6.881,1.3914;.8276,4.72,2.348;.7084,3.6423,2.5701;1.4047,5.1902,3.1678;-.1805,5.1794,2.3243;1.8343,.9298,-1.9194;2.156,-.3886,-1.5299;3.5735,-.6111,-1.7731;4.3156,-.2981,-.4638;4.1597,.7552,-.1653;3.9103,-.9456,.3387;5.4017,-.4941,-.5532;3.7903,-2.0728,-2.1657;3.5622,-2.7308,-1.3036;4.8456,-2.2428,-2.4588;3.1375,-2.3711,-3.0062;3.875,.434,-2.9151;2.9192,1.4816,-2.6248;5.2851,1.0264,-2.89;6.0463,.2281,-2.9958;5.4072,1.7339,-3.7342;5.4747,1.578,-1.9514;3.5523,-.0998,-4.3214;2.5369,-.5393,-4.3559;3.5831,.7424,-5.0399;4.2831,-.8649,-4.6478;-4.2473,-2.4923,-4.2606;-6.0755,2.5341,.9912;-5.816,-1.1104,-2.5046;-6.4051,.5091,-.8084;-4.6119,4.9717,1.596;-2.9239,4.7521,2.1671;-4.2603,3.7853,2.8754;-6.832,1.8601,.5588;-6.414,3.5776,.828;-6.0661,2.3778,2.0894;-4.2765,-2.3243,-5.3568;-5.2776,-2.4148,-3.8783;-3.9072,-3.5379,-4.1145;-1.945,-2.3529,-6.0198;-1.5907,-3.5593,-4.7604;-.3365,-2.3621,-5.2236;/R:/0/N:8,17,83,84,23,27,33,37,44,48,54,58,65,69,75,79,9,16,6,12,5,13,4,14,3,15,2,10,22,31,43,52,64,73,20,41,62,19,1,11,21,32,42,53,63,74/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)(39,40)(41,42,43,44,45,46)/CRV:17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3,25.3,26.3,27.3,28.3,38.5 Method DFT(GTOs) Exchange B88 XAlpha 0.666667 XBeta 0.004200 Correlation LYP LDAOpt VWN-3 PostSCFGGA off Hybrid DFT is turned on ScalHFX 0.720000 ScalDFX 0.280000 ScalDFC 0.580000 ScalLDAC 0.580000 Perturbative correction 0.420000 Density functional embedding theory OFF RI-approximation to the Coulomb term is turned on functions 2866 RIJ-COSX (HFX calculated with COS-X)) on IntName catalyst_high_sp HFTyp RHF Charge 0 Mult 1 NEL 350 Dim 1747 ENuc 6716.1462337196 Eh CNVDIIS on DIISMaxIt 12 DIISStart 0.200000 DIISMaxEq 5 DIISBfac 1.050 DIISMaxC 10.000 CNVTRAH auto Auto Start mean grad. ratio tolernc. 1.125000 Auto Start start iteration 20 Auto Start num. interpolation iter. 10 iterations 16 iterations Maxiter - #DIIS iter Number of Davidson start vectors 2 Converg. threshold I (grad. norm) 1.000e-05 Converg. threshold II (energy diff.) 1.000e-08 Micro threshold 0.100 Minimum threshold for Micro iter. 0.010 NR start threshold (gradient norm) 0.001 Initial trust radius 0.400 Minimum AH scaling param. (alpha) 1.000 Maximum AH scaling param. (alpha) 1000.000 Orbital update algorithm Taylor David. guess on Maximum white noise 0.010 Quad. conv. algorithm NR CNVSOSCF 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 CNVRico off 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 TolErr 5.000e-07 Smallest eigenvalue 2.388e-06 Time for diagonalization 0.396 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.266 sec Total time needed 0.675 sec 0 1 RI-B2K-PLYP def2-TZVP def2/J def2-TZVP/C TightSCF RIJCOSX CPCM(THF) pal8 maxcore 3700 757.0236000000006 AuxInfo=1/0/N:8,17,83,84,9,16,6,12,5,13,4,14,3,15,2,10,1,11;23,27,33,37,22,31,20,21,32;44,48,54,58,43,52,41,42,53;65,69,75,79,64,73,62,63,74;19/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18);3*(1,2,3,4)(5,6)(8,9);/CRV: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;3*7+1;/rA:98nNC3C3C3C3C3HCC3C3NC3C3C3C3C3CHIrBOCCHHHCHHHCOCHHHCHHHBOCCHHHCHHHCOCHHHCHHHBOCCHHHCHHHCOCHHHCHHHCCHHHHHHHHHHHHHH/rB:s1;s2;s3;s4;s1s5;s6;s5;s3;s2;s10;s11;s12;s13;s10s14;s9s15;s13;s12;s1s11;s19;s20;s21;s22;s23;s23;s23;s22;s27;s27;s27;s22;s20s31;s31;s33;s33;s33;s31;s37;s37;s37;s19;s41;s42;s43;s44;s44;s44;s43;s48;s48;s48;s43;s41s52;s52;s54;s54;s54;s52;s58;s58;s58;s19;s62;s63;s64;s65;s65;s65;s64;s69;s69;s69;s64;s62s73;s73;s75;s75;s75;s73;s79;s79;s79;s4;s14;s9;s16;s17;s17;s17;s84;s84;s84;s83;s83;s83;s8;s8;s8;/rC:-1.3876,.2263,-2.4473;-2.6898,.2752,-2.0534;-3.6833,-.5921,-2.6046;-3.2853,-1.5325,-3.6097;-1.9317,-1.5525,-4.0011;-1.0332,-.6547,-3.3831;.0266,-.6527,-3.6678;-1.4204,-2.503,-5.0539;-5.0291,-.4604,-2.1083;-3.0459,1.2535,-1.0432;-2.0563,2.0654,-.5769;-2.3524,2.9795,.3494;-3.6456,3.1598,.8884;-4.6932,2.3398,.4241;-4.392,1.3569,-.5742;-5.3643,.4605,-1.1448;-3.867,4.2226,1.9348;-1.5187,3.6177,.6707;.0317,1.7014,-1.4328;.4312,2.7636,-3.0695;.2566,2.2288,-4.3567;.2739,3.3192,-5.3123;.9266,2.8328,-6.6072;1.9224,2.3929,-6.4179;1.0364,3.6693,-7.3254;.2908,2.0558,-7.0766;-1.1894,3.7115,-5.5744;-1.2719,4.5002,-6.3471;-1.7399,2.8171,-5.9269;-1.6761,4.0704,-4.647;1.0862,4.4339,-4.5379;.803,4.1106,-3.1505;2.6067,4.3202,-4.7293;2.953,3.2942,-4.5118;2.9116,4.6024,-5.7556;3.1051,5.0055,-4.0155;.6307,5.8679,-4.8136;-.4262,6.0229,-4.5311;1.2494,6.5743,-4.2252;.7523,6.1154,-5.887;1.0837,3.0484,-.3357;2.3138,2.8217,.3171;2.8251,4.0862,.8088;3.6126,3.8468,2.0975;3.0164,3.289,2.8422;4.5231,3.2553,1.8749;3.9284,4.8102,2.5451;3.7579,4.6429,-.2814;4.2462,5.5837,.0383;4.5445,3.892,-.4922;3.2031,4.8271,-1.2208;1.5032,4.9306,.9829;.6347,4.3475,-.0218;1.6564,6.4264,.7005;1.9831,6.6099,-.3389;.6841,6.9371,.849;2.3943,6.881,1.3914;.8276,4.72,2.348;.7084,3.6423,2.5701;1.4047,5.1902,3.1678;-.1805,5.1794,2.3243;1.8343,.9298,-1.9194;2.156,-.3886,-1.5299;3.5735,-.6111,-1.7731;4.3156,-.2981,-.4638;4.1597,.7552,-.1653;3.9103,-.9456,.3387;5.4017,-.4941,-.5532;3.7903,-2.0728,-2.1657;3.5622,-2.7308,-1.3036;4.8456,-2.2428,-2.4588;3.1375,-2.3711,-3.0062;3.875,.434,-2.9151;2.9192,1.4816,-2.6248;5.2851,1.0264,-2.89;6.0463,.2281,-2.9958;5.4072,1.7339,-3.7342;5.4747,1.578,-1.9514;3.5523,-.0998,-4.3214;2.5369,-.5393,-4.3559;3.5831,.7424,-5.0399;4.2831,-.8649,-4.6478;-4.2473,-2.4923,-4.2606;-6.0755,2.5341,.9912;-5.816,-1.1104,-2.5046;-6.4051,.5091,-.8084;-4.6119,4.9717,1.596;-2.9239,4.7521,2.1671;-4.2603,3.7853,2.8754;-6.832,1.8601,.5588;-6.414,3.5776,.828;-6.0661,2.3778,2.0894;-4.2765,-2.3243,-5.3568;-5.2776,-2.4148,-3.8783;-3.9072,-3.5379,-4.1145;-1.945,-2.3529,-6.0198;-1.5907,-3.5593,-4.7604;-.3365,-2.3621,-5.2236;/R:/0/N:8,17,83,84,23,27,33,37,44,48,54,58,65,69,75,79,9,16,6,12,5,13,4,14,3,15,2,10,22,31,43,52,64,73,20,41,62,19,1,11,21,32,42,53,63,74/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)(39,40)(41,42,43,44,45,46)/CRV:17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3,25.3,26.3,27.3,28.3,38.5 Epsilon 7.2500 Refrac 1.4070 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM N C H Ir B O 1.8600 2.0400 1.3200 2.4000 2.3040 1.8240 Calculating surface done! ( 0.0s) GEPOL surface points 4885 GEPOL Volume 5356.8766 GEPOL Surface-area 2506.5147 Calculating surface distance matrix done! ( 0.2s) Performing Cholesky decomposition & store done! ( 0.9s) Overall time for CPCM initialization 1.1s -2061.44248165 6716.14623372 -8777.58871537 -16237.72307943 7460.13436405 -0.04284074 -4046.06305430 1984.62057264 2.03870861 175.000352217861 175.000352217861 350.000704435722 -78.325692287003 -6.864306031961 -85.189998318964 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 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