Orca 5.0.2 RELEASE 1 2 3 4 14s9p3d1f 11s6p2d1f 11s6p2d1f 5s2p1d 5s5p3d1f 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 P O O O O O O C C C C C C C H H H H H H H H H H H H H 1 2 2 2 2 2 2 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 211.04506099999992 AuxInfo=1/0/N:9,14,11,12,10,8,13,7,5,6,3,4,2,1/E:(3,4)(11,12)/CRV:5.3,6.3,7.3,8.1,9.1,14.4/rA:27nP4OOOO1OO1C3CC3CCC3CHHHHHHHHHHHHH/rB:s1;s1;s1;s1;;;s2;s8;s8;s3;s4;s6s7s10;s6;s9;s9;s9;s10;s11;s11;s11;s12;s12;s12;s14;s14;s14;/rC:1.6798,-.2026,.4872;.1157,.2308,.5146;1.5296,-1.7755,.5264;2.185,.097,-.9775;2.5181,.4304,1.521;-2.0898,-.5997,-.698;-3.7432,.8917,-.8436;-.4135,1.4788,.4038;.4093,2.6351,.8519;-1.6638,1.6279,-.057;1.1966,-2.4622,1.7445;1.5721,-.4594,-2.1529;-2.5951,.6175,-.5561;-2.9532,-1.6135,-1.2126;1.3025,2.7514,.2359;.7292,2.5154,1.8867;-.1675,3.5526,.7746;-2.0593,2.6337,-.0617;.1379,-2.3441,1.9703;1.793,-2.0982,2.58;1.4161,-3.5129,1.5801;1.8957,-1.4886,-2.2962;1.907,.144,-2.9918;.4845,-.4212,-2.101;-2.3483,-2.5134,-1.2744;-3.3215,-1.3598,-2.2066;-3.7986,-1.7931,-.5485; 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 831 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 118 Dim 627 ENuc 1156.9439940112 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 7.103e-05 Time for diagonalization 0.135 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.067 sec Total time needed 0.205 sec 15 8 8 8 8 8 8 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 211.04506099999992 AuxInfo=1/0/N:9,14,11,12,10,8,13,7,5,6,3,4,2,1/E:(3,4)(11,12)/CRV:5.3,6.3,7.3,8.1,9.1,14.4/rA:27nP4OOOO1OO1C3CC3CCC3CHHHHHHHHHHHHH/rB:s1;s1;s1;s1;;;s2;s8;s8;s3;s4;s6s7s10;s6;s9;s9;s9;s10;s11;s11;s11;s12;s12;s12;s14;s14;s14;/rC:1.6798,-.2026,.4872;.1157,.2307,.5146;1.5296,-1.7755,.5264;2.185,.097,-.9775;2.5181,.4304,1.521;-2.0898,-.5997,-.698;-3.7432,.8917,-.8436;-.4135,1.4788,.4038;.4093,2.6351,.8519;-1.6638,1.6279,-.057;1.1966,-2.4622,1.7445;1.5721,-.4594,-2.1529;-2.5951,.6175,-.5561;-2.9532,-1.6135,-1.2126;1.3025,2.7514,.2359;.7292,2.5154,1.8867;-.1675,3.5526,.7746;-2.0593,2.6337,-.0617;.1378,-2.3441,1.9703;1.793,-2.0982,2.58;1.4161,-3.5129,1.5801;1.8957,-1.4886,-2.2962;1.907,.144,-2.9918;.4845,-.4212,-2.101;-2.3483,-2.5134,-1.2744;-3.3215,-1.3598,-2.2066;-3.7986,-1.7931,-.5485; 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" 211.04506099999992 AuxInfo=1/0/N:9,14,11,12,10,8,13,7,5,6,3,4,2,1/E:(3,4)(11,12)/CRV:5.3,6.3,7.3,8.1,9.1,14.4/rA:27nP4OOOO1OO1C3CC3CCC3CHHHHHHHHHHHHH/rB:s1;s1;s1;s1;;;s2;s8;s8;s3;s4;s6s7s10;s6;s9;s9;s9;s10;s11;s11;s11;s12;s12;s12;s14;s14;s14;/rC:1.6798,-.2026,.4872;.1157,.2308,.5146;1.5296,-1.7755,.5264;2.185,.097,-.9775;2.5181,.4304,1.521;-2.0898,-.5997,-.698;-3.7432,.8917,-.8436;-.4135,1.4788,.4038;.4093,2.6351,.8519;-1.6638,1.6279,-.057;1.1966,-2.4622,1.7445;1.5721,-.4594,-2.1529;-2.5951,.6175,-.5561;-2.9532,-1.6135,-1.2126;1.3025,2.7514,.2359;.7292,2.5154,1.8867;-.1675,3.5526,.7746;-2.0593,2.6337,-.0617;.1379,-2.3441,1.9703;1.793,-2.0982,2.58;1.4161,-3.5129,1.5801;1.8957,-1.4886,-2.2962;1.907,.144,-2.9918;.4845,-.4212,-2.101;-2.3483,-2.5134,-1.2744;-3.3215,-1.3598,-2.2066;-3.7986,-1.7931,-.5485; Epsilon 78.3550 Refrac 1.3328 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM P O C H 2.1200 1.5200 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 1704 GEPOL Volume 1360.7509 GEPOL Surface-area 872.4325 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.3s -1067.48565595 1156.94399401 -2224.42964996 -3765.18370369 1540.75405373 -0.03975602 -2131.12182652 1063.63617056 2.00361917 59.000117438174 59.000117438174 118.000234876348 -82.903404898871 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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189.7760 190.3218 191.2448 191.6509 192.0546 192.4686 192.9381 193.4698 194.8460 196.8822 198.2266 198.6423 200.3232 200.6482 202.2960 204.4312 205.1404 206.5693 229.8437 233.3145 238.5885 470.0820 621.4358 635.8592 642.0614 642.5522 642.8189 646.0114 646.8687 1194.2028 1197.3345 1201.1172 1202.0332 1206.4201 1207.0039 -0.0000000 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 P O O O O O O C C C C C C C H H H H H H H H H H H H H 0.920133 -0.306217 -0.340228 -0.343224 -0.627987 -0.281240 -0.516811 0.248386 -0.208124 -0.286796 -0.106650 -0.099017 0.501860 -0.132492 0.115651 0.117033 0.105513 0.131264 0.126458 0.117682 0.129115 0.126284 0.130344 0.114158 0.123180 0.118187 0.123538 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 P O O O O O O C C C C C C C H H H H H H H H H H H H H 14.0799 8.3062 8.3402 8.3432 8.6280 8.2812 8.5168 5.7516 6.2081 6.2868 6.1066 6.0990 5.4981 6.1325 0.8843 0.8830 0.8945 0.8687 0.8735 0.8823 0.8709 0.8737 0.8697 0.8858 0.8768 0.8818 0.8765 15.0000 8.0000 8.0000 8.0000 8.0000 8.0000 8.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 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 0.9201 -0.3062 -0.3402 -0.3432 -0.6280 -0.2812 -0.5168 0.2484 -0.2081 -0.2868 -0.1066 -0.0990 0.5019 -0.1325 0.1157 0.1170 0.1055 0.1313 0.1265 0.1177 0.1291 0.1263 0.1303 0.1142 0.1232 0.1182 0.1235 5.5919 2.1281 2.1075 2.0946 1.9827 2.0996 1.9797 3.8150 3.8978 3.8512 3.8265 3.8196 4.1331 3.8632 1.0042 1.0069 1.0104 1.0188 0.9901 0.9964 0.9886 0.9922 0.9907 0.9944 0.9956 0.9935 0.9936 5.5919 2.1281 2.1075 2.0946 1.9827 2.0996 1.9797 3.8150 3.8978 3.8512 3.8265 3.8196 4.1331 3.8632 1.0042 1.0069 1.0104 1.0188 0.9901 0.9964 0.9886 0.9922 0.9907 0.9944 0.9956 0.9935 0.9936 -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 1.0527 1.2282 1.2318 1.9306 1.0202 0.8574 0.8441 1.1866 0.8659 1.8110 0.9614 1.7203 0.9636 0.9781 0.9838 1.0986 0.9759 0.9794 0.9750 0.9760 0.9814 0.9771 0.9707 0.9806 0.9808 0.9802 0 1 0 2 0 3 0 4 1 7 2 10 3 11 5 12 5 13 6 12 7 8 7 9 8 14 8 15 8 16 9 12 9 17 10 18 10 19 10 20 11 21 11 22 11 23 13 24 13 25 13 26 -0.011314099 -1067.496970051217 -3.64148 3.77353 0.13206 -3.52401 2.08825 -1.43577 -2.81484 2.07695 -0.73789 1.61968 4.11689