Orca 5.0.4 RELEASE 1 2 3 4 5 6 14s9p3d1f 14s9p3d1f 11s6p2d1f 11s6p2d1f 11s6p2d1f 5s2p1d 5s5p3d1f 5s5p3d1f 5s3p2d1f 5s3p2d1f 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 S P O O O O O N C C C C C C C C C H H H H H H H H H H H H 1 2 3 3 3 3 3 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 265.1387609999999 AuxInfo=1/0/N:15,16,17,13,14,12,9,10,11,8,6,7,4,5,3,2,1/E:(2,3)(11,12)(13,14)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,11.1,12.1,16.4,17.1/rA:29nS1P4OOOO1O1NC3C3C3C3C3C3CCCHHHHHHHHHHHH/rB:s1;s2;s2;s2;;;s6s7;;s3;s8s9;s9s10;s10;s11s13;s9;s4;s5;s12;s13;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;/rC:-2.4907,.9195,1.6656;-2.362,-.0298,.0067;-1.1227,-1.0616,-.1556;-3.5637,-1.0002,-.367;-2.1846,.832,-1.3167;4.5638,.8403,1.3789;5.0428,-.1259,-.4604;4.2486,.2421,.3744;2.2958,-.1806,-1.1009;.1914,-.6857,-.0167;2.8442,-.0643,.1814;.9381,-.4792,-1.1632;.7541,-.573,1.2441;2.0906,-.2445,1.3349;3.0344,.0228,-2.3895;-4.2091,-1.8103,.6246;-2.9238,2.0445,-1.5206;.4613,-.5684,-2.1309;.1692,-.7487,2.1355;2.5474,-.1542,2.3099;3.6512,.9203,-2.3849;3.6828,-.824,-2.6135;2.3206,.1148,-3.2057;-4.5698,-1.2019,1.4534;-3.5333,-2.5776,1.0026;-5.0536,-2.2856,.1335;-2.554,2.4798,-2.4446;-2.7607,2.7438,-.701;-3.9893,1.8386,-1.6194; Method DFT(GTOs) Exchange WB97X-D3 Correlation WB97X-D3 PostSCFGGA off Hybrid DFT is turned on ScalHFX 0.195728 ScalDFX 0.000000 ScalDFC 1.000000 ScalLDAC 1.000000 Perturbative correction 0.000000 Density functional embedding theory OFF Long-range corrected/Screened/Range-Separated Hybrid DFT is turned on Amount of maximum screened exact exchange 0.804272 Range separation parameter mu (erf(mu*r12)/r12) 0.250000 RI-approximation to the Coulomb term is turned on functions 969 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 144 Dim 717 ENuc 1534.6035194973 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-04 Converg. threshold II (energy diff.) 1.000e-07 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 3.000e-11 Eh TCut 1.000e-12 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-07 Eh 1-El. energy change 1.000e-04 Eh TolErr 1.000e-07 Smallest eigenvalue 5.954e-06 Time for diagonalization 0.293 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.149 sec Total time needed 0.447 sec 16 15 8 8 8 8 8 7 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 265.1387609999999 AuxInfo=1/0/N:15,16,17,13,14,12,9,10,11,8,6,7,4,5,3,2,1/E:(2,3)(11,12)(13,14)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,11.1,12.1,16.4,17.1/rA:29nS1P4OOOO1O1NC3C3C3C3C3C3CCCHHHHHHHHHHHH/rB:s1;s2;s2;s2;;;s6s7;;s3;s8s9;s9s10;s10;s11s13;s9;s4;s5;s12;s13;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;/rC:-2.4907,.9195,1.6656;-2.362,-.0298,.0067;-1.1227,-1.0616,-.1556;-3.5637,-1.0002,-.3671;-2.1846,.832,-1.3167;4.5638,.8403,1.3789;5.0428,-.1259,-.4604;4.2486,.2421,.3744;2.2958,-.1806,-1.1009;.1914,-.6857,-.0167;2.8442,-.0643,.1814;.9381,-.4792,-1.1632;.7541,-.573,1.2441;2.0906,-.2445,1.3349;3.0344,.0228,-2.3895;-4.2091,-1.8103,.6246;-2.9238,2.0445,-1.5206;.4613,-.5684,-2.1309;.1692,-.7487,2.1355;2.5474,-.1542,2.3099;3.6512,.9203,-2.3849;3.6828,-.824,-2.6135;2.3206,.1148,-3.2057;-4.5698,-1.2019,1.4534;-3.5333,-2.5776,1.0026;-5.0536,-2.2856,.1335;-2.554,2.4798,-2.4446;-2.7608,2.7438,-.701;-3.9893,1.8386,-1.6194; 0 1 wb97x-d3 def2-TZVPP def2/J RIJCOSX DEFGRID2 scfconv7 smallprint printgap noloewdin NOSOSCF MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 cpcm smd true smdsolvent "WATER" 265.1387609999999 AuxInfo=1/0/N:15,16,17,13,14,12,9,10,11,8,6,7,4,5,3,2,1/E:(2,3)(11,12)(13,14)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,11.1,12.1,16.4,17.1/rA:29nS1P4OOOO1O1NC3C3C3C3C3C3CCCHHHHHHHHHHHH/rB:s1;s2;s2;s2;;;s6s7;;s3;s8s9;s9s10;s10;s11s13;s9;s4;s5;s12;s13;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;/rC:-2.4907,.9195,1.6656;-2.362,-.0298,.0067;-1.1227,-1.0616,-.1556;-3.5637,-1.0002,-.367;-2.1846,.832,-1.3167;4.5638,.8403,1.3789;5.0428,-.1259,-.4604;4.2486,.2421,.3744;2.2958,-.1806,-1.1009;.1914,-.6857,-.0167;2.8442,-.0643,.1814;.9381,-.4792,-1.1632;.7541,-.573,1.2441;2.0906,-.2445,1.3349;3.0344,.0228,-2.3895;-4.2091,-1.8103,.6246;-2.9238,2.0445,-1.5206;.4613,-.5684,-2.1309;.1692,-.7487,2.1355;2.5474,-.1542,2.3099;3.6512,.9203,-2.3849;3.6828,-.824,-2.6135;2.3206,.1148,-3.2057;-4.5698,-1.2019,1.4534;-3.5333,-2.5776,1.0026;-5.0536,-2.2856,.1335;-2.554,2.4798,-2.4446;-2.7607,2.7438,-.701;-3.9893,1.8386,-1.6194; Epsilon 78.3550 Refrac 1.3328 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM S P O N C H 2.4900 2.1200 1.5200 1.8900 1.8500 1.2000 Solvent: WATER Soln 1.3328 Soln25 1.3323 Sola 0.0000 Solb 0.0000 Solg 0.0000 Solc 0.0000 Solh 0.0000 Calculating surface done! ( 0.0s) GEPOL surface points 1730 GEPOL Volume 1771.1695 GEPOL Surface-area 1001.1848 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.2s -1520.71071877 1534.60351950 -3055.31423826 -5139.83181981 2084.51758155 -0.02613477 -3036.83630390 1516.12558513 2.00302424 72.000060069736 72.000060069736 144.000120139473 -108.018938339705 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 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104.0484 104.2262 105.1318 105.6429 105.9574 106.1344 106.3089 106.4119 106.6436 106.9987 107.3396 107.5854 107.7121 107.8419 108.2504 108.7972 109.2154 109.5146 109.7756 110.4580 111.1257 111.3321 111.5419 111.7344 112.0643 112.3574 112.5908 112.6310 112.6680 113.2398 113.7457 113.9716 114.0731 114.1450 114.2100 115.0813 115.1733 115.9580 116.1995 116.3610 116.5339 116.9372 116.9865 117.0629 117.1374 117.4695 117.8050 118.2576 118.3978 118.4917 118.6261 119.3230 119.8392 120.2006 120.6149 121.2438 121.7221 122.9065 123.1462 124.0304 124.3736 124.8786 125.1085 125.4731 125.8571 126.1916 126.4649 126.9266 126.9485 127.4846 127.5436 128.0357 129.1368 129.7061 130.7150 131.0063 131.3250 131.4546 131.9340 132.4382 132.6933 132.8119 133.2815 133.6619 134.0206 134.2601 135.5138 136.4604 136.4896 136.6184 136.6680 137.2855 137.4400 137.9899 138.3490 138.7921 139.4205 139.5390 139.7363 140.4053 140.7978 141.1533 141.4131 141.8110 141.9138 142.3422 142.5261 142.7233 143.0474 143.2818 143.7500 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