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:.9413,.9116,1.2695;-2.153,-.2134,.7009;-.1713,-.3533,.0484;.2589,-1.7928,.6162;.0063,-.1264,-1.4046;2.322,1.2779,.1266;-2.9543,.6511,-.7034;3.3183,.1437,-.0347;-3.1193,2.1481,-.5089;4.4787,.5525,-.9324;-1.8122,2.9224,-.4933;-.2415,-2.9833,-.0094;.6918,-3.4712,-1.0943;2.7998,2.1554,.5672;1.9014,1.5809,-.8318;-3.9268,.1657,-.7929;-2.3897,.4235,-1.607;3.6866,-.1591,.9474;2.8154,-.7265,-.4599;-3.7475,2.5061,-1.3307;-3.6809,2.3394,.4084;5.0186,1.4085,-.5242;4.1316,.825,-1.9298;5.1931,-.2625,-1.044;-1.2,2.6598,.3691;-1.9999,3.995,-.4474;-1.2228,2.7229,-1.3892;-1.2478,-2.8148,-.4048;-.3298,-3.7181,.7909;.7673,-2.7471,-1.904;1.6902,-3.6596,-.7004;.3146,-4.4063,-1.5096; 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 1296.3509377617 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 1.522e-04 Time for diagonalization 0.365 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.286 sec Total time needed 0.655 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:.9413,.9116,1.2695;-2.153,-.2134,.7009;-.1713,-.3533,.0484;.2589,-1.7928,.6162;.0063,-.1264,-1.4046;2.322,1.2779,.1266;-2.9543,.6511,-.7034;3.3183,.1437,-.0347;-3.1193,2.1481,-.5089;4.4787,.5525,-.9324;-1.8122,2.9224,-.4933;-.2415,-2.9833,-.0094;.6918,-3.4712,-1.0943;2.7998,2.1554,.5672;1.9014,1.5809,-.8318;-3.9268,.1657,-.7929;-2.3897,.4235,-1.607;3.6866,-.1591,.9474;2.8154,-.7265,-.4599;-3.7475,2.5061,-1.3307;-3.6809,2.3394,.4084;5.0186,1.4085,-.5242;4.1316,.825,-1.9298;5.1931,-.2625,-1.044;-1.2,2.6598,.3691;-1.9999,3.995,-.4474;-1.2228,2.7229,-1.3892;-1.2478,-2.8148,-.4048;-.3298,-3.7181,.7909;.7673,-2.7471,-1.904;1.6902,-3.6596,-.7004;.3146,-4.4063,-1.5096; 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:.9413,.9116,1.2695;-2.153,-.2134,.7009;-.1713,-.3533,.0484;.2589,-1.7928,.6162;.0063,-.1264,-1.4046;2.322,1.2779,.1266;-2.9543,.6511,-.7034;3.3183,.1437,-.0347;-3.1193,2.1481,-.5089;4.4787,.5525,-.9324;-1.8122,2.9224,-.4933;-.2415,-2.9833,-.0094;.6918,-3.4712,-1.0943;2.7998,2.1554,.5672;1.9014,1.5809,-.8318;-3.9268,.1657,-.7929;-2.3897,.4235,-1.607;3.6866,-.1591,.9474;2.8154,-.7265,-.4599;-3.7475,2.5061,-1.3307;-3.6809,2.3394,.4084;5.0186,1.4085,-.5242;4.1316,.825,-1.9298;5.1931,-.2625,-1.044;-1.2,2.6598,.3691;-1.9999,3.995,-.4474;-1.2228,2.7229,-1.3892;-1.2478,-2.8148,-.4048;-.3298,-3.7181,.7909;.7673,-2.7471,-1.904;1.6902,-3.6596,-.7004;.3146,-4.4063,-1.5096; -1604.67159638 1296.35093776 -2901.02253414 -4786.43760463 1885.41507049 -3205.02163780 1600.35004141 2.00270038 65.000121965741 65.000121965741 130.000243931483 -101.617224417277 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 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17.2116 17.3376 17.6024 17.7010 18.0733 18.3630 18.4562 18.5409 18.8829 18.9769 19.5554 19.9040 19.9208 20.4521 20.5968 20.8438 21.1556 21.2373 21.5204 21.9336 22.0867 22.4934 22.8667 23.0986 23.3225 23.4889 23.7754 24.0607 24.1170 24.5975 24.7689 25.0185 25.1975 25.6797 25.9552 26.2359 26.3401 26.5590 26.8159 27.0449 27.1203 27.2784 27.5395 27.6646 27.9370 28.3014 28.3282 28.6335 28.7927 28.9135 29.2606 29.4397 29.7713 29.7998 29.9745 30.2543 30.6181 30.7244 31.0082 31.1379 31.3355 31.6105 31.8397 32.1059 32.1989 32.3383 32.4685 32.7409 32.9167 33.1155 33.3726 33.4288 33.7299 33.8383 33.9176 34.4642 34.5717 34.7858 34.8849 35.0833 35.2612 35.3952 35.5391 35.6913 36.0528 36.4988 36.6807 36.9769 37.5284 37.6756 37.8213 38.1974 38.3903 38.7137 38.9469 39.0588 39.3187 39.9042 39.9748 40.0857 40.3345 40.7359 40.9081 40.9431 41.1318 41.2902 41.4104 41.6805 41.7544 41.9264 42.1774 42.2757 42.3307 42.4786 42.5773 42.6619 42.7328 43.0343 43.1197 43.2141 43.3887 43.6320 43.8675 44.0934 44.2149 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