Orca 5.0.3 RELEASE 1 2 3 4 5 6 7s7p5d2f1g 14s9p3d1f 11s6p2d1f 11s6p2d1f 11s6p2d1f 5s2p1d 6s4p3d2f1g 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 Ru Cl Cl B N C C C C C H H C H H H H H N N H H H H H H H H 1 2 2 3 4 5 5 5 5 5 6 6 5 6 6 6 6 6 4 4 6 6 6 6 6 6 6 6 1 Ru ECP Def2-ECP 0 Ru 1 296.87129999999996 AuxInfo=1/1/N:13,7,9,6,10,8,5;4;2;3;19;20;1/E:(2,3)(4,5);;;;;;/CRV:2.3,3.3,4.3,5.3,6.3,7.2;1+1;;;;;/rA:28RuClClBN2C3C3C3C3C3HHCHHHHHN4N4HHHHHHHH/rB:s1;s1;s1;;s5;s6;s7;s8;s5s9;s6;s7;s8;s9;s10;s13;s13;s13;s1;s1;s20;s20;s20;s19;s19;s19;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; Method DFT(GTOs) Exchange PBE PBE kappa parameter XKappa 0.804000 XMuePBE 0.219520 Correlation PBE PBE beta parameter CBetaPBE 0.066725 LDAOpt PW91-LDA PostSCFGGA off Hybrid DFT is turned on ScalHFX 0.250000 ScalDFX 0.750000 ScalDFC 1.000000 ScalLDAC 1.000000 Perturbative correction 0.000000 Density functional embedding theory OFF NL short-range parameter 6.900000 RI-approximation to the Coulomb term is turned on functions 846 RIJ-COSX (HFX calculated with COS-X)) on IntName inp_epr.orca HFTyp UHF Charge 0 Mult 2 NEL 127 Dim 660 ENuc 1179.9259303284 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-05 Converg. threshold II (energy diff.) 1.000e-08 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 2.500e-11 Eh TCut 2.500e-12 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-08 Eh 1-El. energy change 1.000e-05 Eh TolErr 5.000e-07 Smallest eigenvalue 2.995e-05 Time for diagonalization 0.042 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.031 sec Total time needed 0.074 sec 44 17 17 5 7 6 6 6 6 6 1 1 6 1 1 1 1 1 7 7 1 1 1 1 1 1 1 1 296.87129999999996 AuxInfo=1/1/N:13,7,9,6,10,8,5;4;2;3;19;20;1/E:(2,3)(4,5);;;;;;/CRV:2.3,3.3,4.3,5.3,6.3,7.2;1+1;;;;;/rA:28RuClClBN2C3C3C3C3C3HHCHHHHHN4N4HHHHHHHH/rB:s1;s1;s1;;s5;s6;s7;s8;s5s9;s6;s7;s8;s9;s10;s13;s13;s13;s1;s1;s20;s20;s20;s19;s19;s19;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0 2 UKS PBE0 def2-TZVPP TightSCF maxcore 9362 %pal nprocs 7 output Print[ P_AtPopMO_L ] 1 Print[ P_ReducedOrbPopMO_L] 1 eprnmr gtensor true printlevel 3 nuclei = all H {aiso, adip, aorb} nuclei = all C {aiso, adip, aorb} nuclei = all N {aiso, adip, aorb} 296.87129999999996 AuxInfo=1/1/N:13,7,9,6,10,8,5;4;2;3;19;20;1/E:(2,3)(4,5);;;;;;/CRV:2.3,3.3,4.3,5.3,6.3,7.2;1+1;;;;;/rA:28RuClClBN2C3C3C3C3C3HHCHHHHHN4N4HHHHHHHH/rB:s1;s1;s1;;s5;s6;s7;s8;s5s9;s6;s7;s8;s9;s10;s13;s13;s13;s1;s1;s20;s20;s20;s19;s19;s19;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; -1441.59141165 1179.92593033 -2621.51734197 -4363.49132797 1741.97398600 -2819.06824491 1377.47683327 2.04654494 64.000104059002 63.000115419199 127.000219478201 -93.209403258355 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5.3795 5.4986 5.8570 5.9683 6.0310 6.3211 6.3502 6.3659 6.6273 6.6966 6.9623 7.1264 7.2372 7.3797 7.5318 7.8883 8.4016 8.5512 8.5864 8.8242 8.9195 9.0515 9.1672 9.3419 9.4345 9.5850 9.6186 9.8259 10.2803 10.3316 10.4005 10.7118 11.0996 11.2295 11.4220 11.5417 11.6059 11.7990 11.9455 11.9930 12.1342 12.2946 12.3358 12.5470 12.6273 12.7449 12.9254 13.1243 13.2917 13.3819 13.6352 13.7487 13.8613 13.9983 14.0125 14.2550 14.4225 14.5024 14.5713 14.6454 15.0517 15.2539 15.4244 15.4811 15.6332 15.7420 16.1688 16.3915 17.0866 17.3047 17.4174 17.6942 17.7497 17.8564 17.9587 18.2444 18.3375 18.9638 19.2294 19.4173 19.5032 19.6524 20.0416 20.3967 20.5773 20.8671 21.4545 21.5294 21.7204 21.9462 22.2712 22.7614 22.8756 22.9409 23.0832 23.2411 23.6297 23.6783 23.8399 23.9762 24.4749 24.7148 25.0260 25.2670 25.4626 25.7167 25.9455 26.2786 26.6818 26.8371 26.8939 27.1690 27.1983 27.3550 27.6608 27.6942 27.9298 27.9923 28.3333 28.6783 28.8109 29.0071 29.4590 29.7399 30.2841 30.5640 30.6476 30.7073 30.8668 31.2107 31.3773 31.9115 32.0397 32.0677 32.1055 32.5865 32.7829 33.0421 33.1746 33.4573 33.6867 33.8234 34.3040 34.5985 34.6169 34.7823 35.1460 35.4156 35.6481 35.7062 35.8230 35.9356 36.6547 37.1481 37.2231 37.2933 37.8672 37.9465 38.0968 38.1937 38.8228 39.3097 39.5908 39.7375 40.1040 40.1251 40.2473 40.4560 40.6808 40.9166 41.1463 41.2819 41.3984 41.4472 41.6756 41.9553 42.0936 42.2450 42.5360 42.8006 42.9330 43.3834 43.5157 43.7094 43.9542 44.1509 44.9153 44.9570 45.5762 45.7623 46.6748 46.7351 47.1097 47.1935 47.4262 47.8624 47.8983 48.6084 48.7059 48.9500 49.0121 50.1753 50.6074 50.6833 50.8162 50.8813 51.3975 51.4579 52.4847 52.6465 52.7381 53.2914 53.5125 53.7030 54.0015 54.4302 54.9258 55.2657 55.6008 55.8292 55.9646 56.1532 56.2510 56.3508 56.5342 56.7116 56.9069 56.9534 57.5022 58.0779 58.2911 58.5155 58.7575 58.9991 59.4478 59.9223 60.1849 60.3436 60.5021 60.6368 60.8940 60.9587 61.3034 61.9429 62.0306 62.7050 62.8371 63.1282 63.4806 64.4420 64.5238 64.5534 64.8649 64.9869 65.1744 65.4094 65.5123 66.1716 66.6114 66.9434 66.9857 67.4038 67.6628 67.8226 68.4145 68.5520 68.9407 69.5568 69.7277 69.9915 70.7960 70.9871 71.7566 72.7764 73.2402 73.4051 73.8436 74.4240 74.6738 74.8474 74.9525 75.0820 75.3013 75.4437 75.8531 75.8941 76.4482 76.6985 77.1603 77.5858 77.6950 78.2064 78.5123 78.6365 79.0883 79.5029 79.5641 79.8860 80.0941 80.5020 80.6139 80.6842 81.2142 81.5522 81.8062 81.8166 82.1291 83.1143 83.1983 83.8785 84.0854 84.1988 84.4505 84.7308 84.8274 85.5093 85.6308 86.1604 86.2990 86.3495 86.3716 86.9051 86.9902 87.1543 87.5970 87.9378 88.6495 88.8095 88.8925 89.0954 89.2823 89.4541 89.6632 89.6785 89.9397 90.1402 90.2335 90.5249 90.6432 91.2929 91.4736 91.5233 91.9783 92.1050 92.5238 92.6915 93.0287 93.1820 93.6377 93.6934 94.0389 94.2031 94.7594 94.9151 95.1537 95.5945 95.7157 96.1849 96.3320 96.5561 96.6206 96.6288 97.0593 97.6631 97.7929 98.0207 99.0835 99.6158 99.8795 100.0254 100.4087 100.7827 101.2099 101.3751 101.6826 102.5749 102.7133 102.9668 103.0184 103.1850 103.2389 103.5155 103.5981 103.8496 104.1365 104.3427 104.4420 104.5495 105.0840 105.4873 105.6851 105.8111 105.8400 106.0887 106.4558 106.5438 106.9371 107.0308 107.1440 107.5096 107.9112 108.2713 108.7226 108.8561 108.8859 109.0113 109.4499 109.5369 109.7933 110.2476 110.3343 110.4488 110.7362 110.8083 110.9424 111.8140 111.8608 112.4270 112.6896 112.9295 113.2052 113.5085 114.0326 114.1336 114.9074 114.9518 115.2732 115.4849 115.7532 115.9951 116.2534 116.6450 117.0746 117.4113 117.5565 117.7325 117.9986 118.5689 119.1739 119.4794 119.9027 119.9706 120.2022 120.2747 120.5476 120.7301 120.8482 121.0034 121.3213 121.4732 121.6027 121.6466 122.0852 122.3162 122.4811 122.5972 123.4184 124.4175 124.4662 124.6017 125.8537 126.5300 126.8223 128.2463 128.5933 129.2547 129.7082 130.5000 130.7092 132.0359 132.5438 132.6591 133.0421 133.1632 133.5445 133.7267 133.8472 134.0857 134.7589 135.2637 135.6508 136.2340 136.9629 137.1690 138.1088 138.6895 138.9695 140.7242 141.0649 141.3413 141.5256 142.6180 142.8851 143.0729 143.3198 143.5760 143.6247 144.2192 144.6393 145.4774 145.7330 145.9465 146.2818 146.3330 146.9482 147.2430 147.3932 148.7782 149.9637 150.0253 151.9473 154.0739 154.3117 154.9693 155.3997 155.8034 155.8207 156.4208 156.5216 156.5584 157.2688 157.4677 161.1552 162.8656 162.9019 163.2855 163.3014 164.4855 164.8265 165.0553 165.4887 171.3072 176.8090 177.2693 177.9867 178.5223 179.4696 180.7913 181.9779 221.6352 222.2053 223.5739 224.3631 225.6162 225.8673 226.0246 226.5595 227.5522 228.1024 296.2777 297.3699 298.0118 298.2035 304.6165 307.1754 417.4354 622.6022 634.0645 634.3973 639.4911 642.9868 649.5423 687.8760 691.6821 787.0698 891.3625 893.9435 894.5868 2639.8977 UP 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 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