Orca 5.0.4 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 32 S 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 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 5 255.25316099999992 AuxInfo=1/0/N:12,13,14,9,10,11,8,7,5,6,4,3,2,1/E:(1,2)(4,5)(9,10)/CRV:11.4,12.1/rA:33nSSS1P4OOCCCCCCCCHHHHHHHHHHHHHHHHHHH/rB:;;s1s3;s4;s4;s1;s2s7;s5;s6;s2;s9;s10;s11;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;/rC:.4378,-1.4867,-1.1866;-3.8209,-1.0257,-.0344;.3516,.998,1.1965;1.198,.2672,-.3769;2.7447,-.1266,-.2259;1.2043,1.2342,-1.6511;-1.3469,-1.0683,-1.2373;-2.0773,-1.5175,.0133;3.3084,-.5557,1.0198;1.2761,2.6599,-1.5211;-3.684,.6996,.5237;2.8816,-1.9534,1.4065;2.6229,3.1382,-1.0281;-3.5104,.8392,2.0238;-1.742,-1.5685,-2.1209;-1.4534,.0029,-1.4059;-1.5995,-1.1162,.907;-2.0576,-2.6048,.095;4.3858,-.5067,.8663;3.0438,.1578,1.8037;1.072,3.0369,-2.5226;.4787,3.0046,-.8584;-2.8651,1.1887,-.0075;-4.6052,1.1815,.1925;3.0951,-2.6715,.6152;3.4274,-2.2625,2.2984;1.8176,-2,1.6365;2.7942,2.8515,.0091;3.434,2.7427,-1.6382;2.6606,4.2267,-1.0788;-4.3371,.3747,2.5593;-2.5829,.3783,2.3615;-3.4688,1.8929,2.3054; 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 903 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 146 Dim 744 ENuc 1551.6775310067 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 1.339e-04 Time for diagonalization 0.212 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.155 sec Total time needed 0.370 sec 16 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 1 255.25316099999992 AuxInfo=1/0/N:12,13,14,9,10,11,8,7,5,6,4,3,2,1/E:(1,2)(4,5)(9,10)/CRV:11.4,12.1/rA:33nSSS1P4OOCCCCCCCCHHHHHHHHHHHHHHHHHHH/rB:;;s1s3;s4;s4;s1;s2s7;s5;s6;s2;s9;s10;s11;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;/rC:.4378,-1.4867,-1.1866;-3.8209,-1.0257,-.0344;.3516,.998,1.1965;1.198,.2672,-.3769;2.7447,-.1266,-.2259;1.2043,1.2342,-1.6511;-1.3469,-1.0683,-1.2373;-2.0773,-1.5175,.0133;3.3084,-.5557,1.0198;1.2761,2.6599,-1.5211;-3.684,.6996,.5237;2.8816,-1.9534,1.4065;2.6229,3.1382,-1.0281;-3.5104,.8392,2.0238;-1.742,-1.5685,-2.1209;-1.4534,.0029,-1.4059;-1.5995,-1.1162,.907;-2.0576,-2.6048,.095;4.3858,-.5067,.8663;3.0438,.1578,1.8037;1.072,3.0369,-2.5226;.4787,3.0046,-.8584;-2.8651,1.1887,-.0075;-4.6052,1.1815,.1925;3.0951,-2.6715,.6152;3.4274,-2.2625,2.2984;1.8176,-2,1.6365;2.7942,2.8515,.0091;3.434,2.7427,-1.6382;2.6606,4.2267,-1.0788;-4.3371,.3747,2.5593;-2.5829,.3783,2.3615;-3.4688,1.8929,2.3054; 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 4 255.25316099999992 AuxInfo=1/0/N:12,13,14,9,10,11,8,7,5,6,4,3,2,1/E:(1,2)(4,5)(9,10)/CRV:11.4,12.1/rA:33nSSS1P4OOCCCCCCCCHHHHHHHHHHHHHHHHHHH/rB:;;s1s3;s4;s4;s1;s2s7;s5;s6;s2;s9;s10;s11;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;/rC:.4378,-1.4867,-1.1866;-3.8209,-1.0257,-.0344;.3516,.998,1.1965;1.198,.2672,-.3769;2.7447,-.1266,-.2259;1.2043,1.2342,-1.6511;-1.3469,-1.0683,-1.2373;-2.0773,-1.5175,.0133;3.3084,-.5557,1.0198;1.2761,2.6599,-1.5211;-3.684,.6996,.5237;2.8816,-1.9534,1.4065;2.6229,3.1382,-1.0281;-3.5104,.8392,2.0238;-1.742,-1.5685,-2.1209;-1.4534,.0029,-1.4059;-1.5995,-1.1162,.907;-2.0576,-2.6048,.095;4.3858,-.5067,.8663;3.0438,.1578,1.8037;1.072,3.0369,-2.5226;.4787,3.0046,-.8584;-2.8651,1.1887,-.0075;-4.6052,1.1815,.1925;3.0951,-2.6715,.6152;3.4274,-2.2625,2.2984;1.8176,-2,1.6365;2.7942,2.8515,.0091;3.434,2.7427,-1.6382;2.6606,4.2267,-1.0788;-4.3371,.3747,2.5593;-2.5829,.3783,2.3615;-3.4688,1.8929,2.3054; -2002.86566658 1551.67753101 -3554.54319759 -5846.33074181 2291.78754422 -4000.76512432 1997.89945774 2.00248572 73.000109196968 73.000109196968 146.000218393937 -120.689661757112 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 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5.0171 5.1376 5.3341 5.4524 5.4967 5.5964 5.7135 5.8829 5.8981 6.1078 6.2609 6.4327 6.6090 6.9964 7.1857 7.2404 7.4198 7.7792 7.8351 8.0100 8.0486 8.1760 8.3510 8.3560 8.7699 8.8151 8.9348 8.9921 9.2397 9.3343 9.6371 9.7766 9.8560 9.9977 10.2212 10.4384 10.5387 10.5765 10.7062 11.4590 11.5633 11.7615 12.1463 12.1822 12.5669 12.7608 12.7847 13.0182 13.0966 13.1563 13.2071 13.3047 13.4729 13.5646 13.6439 13.6768 13.8815 13.9689 14.0474 14.2222 14.4520 14.5101 14.6811 14.7188 14.8197 14.9050 14.9708 15.1057 15.3055 15.3491 15.4249 15.5292 15.6415 15.7418 15.9578 16.0769 16.2993 16.5435 16.7619 16.8696 17.2610 17.4407 17.5615 17.7749 17.9719 18.1230 18.3230 18.5718 18.6984 18.8927 19.0101 19.2540 19.4877 19.5914 19.6594 20.2727 20.6450 21.0251 21.3890 21.5964 21.7302 21.8464 22.0822 22.5739 22.9465 23.3769 23.5809 23.6822 24.0981 24.1783 24.4456 24.5013 24.5955 24.7094 24.8186 25.2222 25.4064 25.7127 25.8078 25.9381 26.1303 26.3928 26.9816 27.0305 27.0808 27.4075 27.5671 27.8022 27.8893 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