Orca 5.0.2 RELEASE 1 2 3 4 5 14s9p3d1f 14s9p3d1f 11s6p2d1f 11s6p2d1f 5s2p1d 5s5p3d1f 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 27 28 29 30 31 S S P O O C C C C C C C C H H H H H H H H H H H H H H H H H H H 1 1 2 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 223.18816099999987 AuxInfo=1/0/N:10,11,13,8,9,12,6,7,5,4,3,1,2/E:(1,2)(4,5)(7,8)(12,13)/CRV:9.1,11.4/rA:32nSSP4OO1CCCCCCCCHHHHHHHHHHHHHHHHHHH/rB:;s1s2;s3;s3;s1;s2;s6;s7;s8;s9;s4;s12;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s13;s13;s13;/rC:2.0722,-.7253,.324;-.5803,.997,1.1718;.0454,-.5197,-.0974;-.5788,-1.8163,.6148;-.2676,-.3507,-1.5346;2.7724,.331,-.9975;-2.3433,1.0989,.6808;2.5935,1.823,-.7731;-2.5877,1.9571,-.5474;3.1977,2.331,.5254;-4.0705,2.0195,-.8892;-.5304,-3.0783,-.0706;-1.7901,-3.32,-.8689;2.3375,.0158,-1.9445;3.8311,.0644,-1.0121;-2.8466,1.5128,1.5567;-2.7299,.0869,.5492;3.0599,2.3312,-1.6223;1.532,2.0749,-.8182;-2.2018,2.9624,-.3655;-2.0255,1.5521,-1.3887;4.2613,2.0942,.5898;2.7071,1.8898,1.3926;3.0944,3.4126,.6044;-4.4699,1.0277,-1.1065;-4.2425,2.6402,-1.7681;-4.6567,2.4397,-.0702;-.4107,-3.8289,.7106;.3536,-3.1348,-.7123;-1.8988,-2.5831,-1.6631;-1.7505,-4.3085,-1.3276;-2.6734,-3.2836,-.2316; 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 852 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 130 Dim 702 ENuc 1294.1964226353 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 1 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 1.621e-04 Time for diagonalization 0.326 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.274 sec Total time needed 0.605 sec 16 16 15 8 8 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 223.18816099999987 AuxInfo=1/0/N:10,11,13,8,9,12,6,7,5,4,3,1,2/E:(1,2)(4,5)(7,8)(12,13)/CRV:9.1,11.4/rA:32nSSP4OO1CCCCCCCCHHHHHHHHHHHHHHHHHHH/rB:;s1s2;s3;s3;s1;s2;s6;s7;s8;s9;s4;s12;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s13;s13;s13;/rC:2.0722,-.7253,.324;-.5803,.997,1.1718;.0454,-.5197,-.0974;-.5788,-1.8163,.6148;-.2676,-.3507,-1.5346;2.7724,.331,-.9975;-2.3433,1.0989,.6808;2.5935,1.823,-.7731;-2.5877,1.9571,-.5474;3.1977,2.331,.5254;-4.0705,2.0195,-.8892;-.5304,-3.0783,-.0706;-1.7901,-3.32,-.8689;2.3375,.0158,-1.9445;3.8311,.0644,-1.0121;-2.8466,1.5128,1.5567;-2.7299,.0869,.5492;3.0599,2.3312,-1.6223;1.532,2.0749,-.8182;-2.2018,2.9624,-.3655;-2.0255,1.5521,-1.3887;4.2613,2.0942,.5898;2.7071,1.8898,1.3926;3.0944,3.4126,.6044;-4.4699,1.0277,-1.1065;-4.2425,2.6402,-1.7681;-4.6567,2.4397,-.0702;-.4107,-3.8289,.7106;.3536,-3.1348,-.7123;-1.8988,-2.5831,-1.6631;-1.7505,-4.3085,-1.3276;-2.6734,-3.2836,-.2316; 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 4 223.18816099999987 AuxInfo=1/0/N:10,11,13,8,9,12,6,7,5,4,3,1,2/E:(1,2)(4,5)(7,8)(12,13)/CRV:9.1,11.4/rA:32nSSP4OO1CCCCCCCCHHHHHHHHHHHHHHHHHHH/rB:;s1s2;s3;s3;s1;s2;s6;s7;s8;s9;s4;s12;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s13;s13;s13;/rC:2.0722,-.7253,.324;-.5803,.997,1.1718;.0454,-.5197,-.0974;-.5788,-1.8163,.6148;-.2676,-.3507,-1.5346;2.7724,.331,-.9975;-2.3433,1.0989,.6808;2.5935,1.823,-.7731;-2.5877,1.9571,-.5474;3.1977,2.331,.5254;-4.0705,2.0195,-.8892;-.5304,-3.0783,-.0706;-1.7901,-3.32,-.8689;2.3375,.0158,-1.9445;3.8311,.0644,-1.0121;-2.8466,1.5128,1.5567;-2.7299,.0869,.5492;3.0599,2.3312,-1.6223;1.532,2.0749,-.8182;-2.2018,2.9624,-.3655;-2.0255,1.5521,-1.3887;4.2613,2.0942,.5898;2.7071,1.8898,1.3926;3.0944,3.4126,.6044;-4.4699,1.0277,-1.1065;-4.2425,2.6402,-1.7681;-4.6567,2.4397,-.0702;-.4107,-3.8289,.7106;.3536,-3.1348,-.7123;-1.8988,-2.5831,-1.6631;-1.7505,-4.3085,-1.3276;-2.6734,-3.2836,-.2316; -1604.67295511 1294.19642264 -2898.86937774 -4782.08012274 1883.21074500 -3205.03185455 1600.35889944 2.00269568 64.999998578776 64.999998578776 129.999997157551 -101.619353729945 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 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16.8435 17.1083 17.4632 17.6802 17.8281 17.9354 18.2855 18.5384 18.7223 18.9071 18.9466 19.0922 19.4260 19.6915 20.1594 20.2264 20.8193 20.9071 21.4263 21.6614 22.0699 22.3579 22.4137 22.8264 23.0675 23.2910 23.3840 23.8492 23.9663 24.1183 24.5524 24.8325 25.0522 25.1284 25.4581 25.5943 25.7406 25.9283 26.1545 26.5537 27.0705 27.2681 27.4859 27.5939 27.7625 27.9733 28.0886 28.4498 28.5474 28.7122 28.9676 29.0804 29.2965 29.5486 29.7131 29.9242 30.1370 30.4355 30.4871 30.7902 31.0262 31.2401 31.2766 31.6059 32.0298 32.1910 32.2256 32.5983 32.7150 32.8266 33.2560 33.3756 33.5983 33.7826 33.9767 34.1772 34.3285 34.4122 34.6471 34.7235 34.9775 35.1972 35.2802 35.4404 35.7100 36.0632 36.3497 36.8527 37.1851 37.3797 37.5843 37.8887 38.3110 38.4960 38.5948 39.0308 39.3228 39.3663 39.4258 39.9832 40.3607 40.4401 40.5323 40.6794 40.8946 40.9135 41.4020 41.4156 41.5242 41.6421 41.8528 41.9964 42.1175 42.1993 42.3444 42.4283 42.5713 42.6587 42.8452 43.0009 43.0606 43.1736 43.3692 43.4905 43.8293 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