Orca 5.0.4 RELEASE 1 2 3 15s8p3d2f1g 15s8p3d2f1g 7s3p2d1f 7s4p3d2f1g 7s4p3d2f1g 4s3p2d1f 0 1 2 3 4 5 6 7 8 9 10 11 12 O C C C C C C H H H H H H 1 2 2 2 2 2 2 3 3 3 3 3 3 88.06360000000001 AuxInfo=1/0/N:5,4,6,3,7,2,1/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.3/rA:13OC3C3C3C3C3C3HHHHHH/rB:s1;s2;s3;s4;s5;s2s6;s1;s3;s4;s5;s6;s7;/rC:;;;;;;;;;;;;; Method DFT(GTOs) Exchange B88 XAlpha 0.666667 XBeta 0.004200 Correlation LYP LDAOpt VWN-5 PostSCFGGA off Hybrid DFT is turned on ScalHFX 0.690000 ScalDFX 0.310000 ScalDFC 0.540000 ScalLDAC 0.540000 Perturbative correction 1.000000 Density functional embedding theory OFF NL short-range parameter 12.000000 RI-approximation to the Coulomb term is turned on functions 409 RIJ-COSX (HFX calculated with COS-X)) on IntName C6H6O_sp_orca0 HFTyp UHF Charge 1 Mult 2 NEL 49 Dim 579 ENuc 272.5785463826 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 250 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 6.437e-06 Time for diagonalization 0.060 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 0.094 sec 8 6 6 6 6 6 6 1 1 1 1 1 1 88.06360000000001 AuxInfo=1/0/N:5,4,6,3,7,2,1/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.3/rA:13OC3C3C3C3C3C3HHHHHH/rB:s1;s2;s3;s4;s5;s2s6;s1;s3;s4;s5;s6;s7;/rC:;;;;;;;;;;;;; 1 2 SP DSD-BLYP D3BJ def2-QZVPP def2-QZVPP/C def2/J TightSCF keepdens plots dim1 80 dim2 80 dim3 80 Format Gaussian_Cube ElDens("PhOH_44593631_out_1_2.cube"); output xyzfile=True scf maxiter 250 output Print[P_Hirshfeld] = 1 maxcore 3000 %pal nprocs 16 88.06360000000001 AuxInfo=1/0/N:5,4,6,3,7,2,1/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.3/rA:13OC3C3C3C3C3C3HHHHHH/rB:s1;s2;s3;s4;s5;s2s6;s1;s3;s4;s5;s6;s7;/rC:;;;;;;;;;;;;; -306.33536511 272.57854638 -578.91391149 -943.89947782 364.98556633 -611.94633299 305.61096788 2.00237032 25.000016923213 24.000020763470 49.000037686683 -12.824785213339 -0.895263503488 -13.720048716827 0.833920 0.5 0.750000 0.083920 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350 351 352 353 354 355 356 357 358 359 360 361 362 363 364 365 366 367 368 369 370 371 372 373 374 375 376 377 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-22.0865 -21.2326 -20.8002 -20.2516 -19.9157 -18.4820 -18.2437 -17.8518 -14.8394 -14.4733 -4.0863 -3.8723 -2.4632 -1.8319 -1.2637 -0.8860 -0.5784 -0.2044 0.1390 0.4207 0.7400 1.1544 1.3258 1.6929 1.7134 1.7737 1.8810 2.4861 3.2901 3.4601 3.5366 3.8643 4.4719 5.0312 5.1558 5.2774 5.4989 5.5411 5.6574 5.9152 6.1039 6.3177 6.6867 7.2835 7.5870 7.8997 8.0520 8.3181 8.5808 9.0360 9.3659 9.5608 9.8807 9.9122 10.6805 10.8934 11.3645 11.6762 11.8761 12.6167 12.6440 12.7125 13.4405 13.5267 14.7762 15.3441 16.0104 16.0333 16.3692 16.6866 17.1191 17.1552 17.4730 17.9249 18.1216 18.1330 18.3508 18.8326 18.9864 19.3391 19.7944 20.1069 20.8611 20.9901 21.2389 21.7251 21.7410 22.1915 22.2980 22.4228 22.8856 23.0740 23.4800 24.2918 24.3751 24.3967 24.8545 25.3439 25.4653 25.6879 26.3101 26.3931 26.7818 27.1986 27.6015 28.6979 28.8484 29.0408 29.1077 29.9397 30.0178 30.2682 31.1756 31.3691 32.2664 32.3506 33.5022 34.4282 34.6951 35.4519 36.2251 37.1143 37.1728 38.0460 38.5249 39.1316 39.5286 40.0624 40.5853 40.7480 41.1710 41.7310 42.0208 42.4438 43.0375 44.3066 45.0142 45.0561 45.4359 45.7666 46.0973 46.3310 46.3354 47.0271 48.0894 48.4732 48.4972 48.6334 49.2092 50.2206 50.7722 50.8029 51.2167 51.2455 51.7104 51.9156 52.1181 52.1535 52.5260 53.1452 53.6441 53.6537 53.9765 54.6074 55.5835 55.9267 56.2324 56.3815 56.8492 57.2250 57.7567 57.8655 58.1189 59.2789 59.4875 59.7870 59.8533 60.1147 60.4543 60.6640 61.0050 61.2783 61.7662 62.1044 62.6742 63.1046 63.1363 63.9974 64.3391 65.1576 65.2133 65.7034 65.7089 65.8225 65.9876 66.0167 66.9170 67.2557 67.8595 68.1909 68.7914 69.1951 69.4831 69.5783 69.7671 70.1620 70.3864 70.7702 70.9898 71.0241 72.0787 72.0849 72.4002 73.2184 73.2214 73.6340 73.7775 74.7118 75.3844 75.4061 75.7201 76.2800 76.7617 77.5767 77.7430 79.1014 79.8761 79.9280 80.4420 80.8671 82.1910 83.4720 83.5253 83.8083 84.7160 85.1564 85.8078 86.3022 86.3167 87.9253 89.0247 90.5353 91.1242 91.4765 91.6663 92.4998 92.8498 92.8991 93.8314 94.2300 94.3541 94.8522 95.6905 95.8818 96.3457 97.2386 97.5455 98.8342 99.0283 99.6640 102.0243 103.2874 104.2730 104.4501 105.0288 106.2357 106.2988 108.6483 109.2526 110.0751 110.3931 111.3903 111.4719 112.2650 112.4053 114.1196 115.4418 115.7307 116.6688 117.3899 119.5051 120.3564 120.9848 121.9802 122.3161 124.5817 124.7943 125.5322 126.7954 128.4720 128.4916 129.2728 131.1429 132.0758 132.4442 133.0463 133.5459 135.1504 136.1633 136.3330 136.5956 136.6028 137.8532 137.9152 138.3456 139.6610 140.2724 141.7190 141.9807 142.6592 142.9338 143.3020 143.4021 144.8290 145.5912 145.9020 146.4553 146.8941 148.0725 149.2498 149.5360 149.9797 150.1560 150.3928 150.6929 151.3338 153.3311 154.6778 154.7691 154.8283 155.3676 155.4872 155.9314 157.3543 157.4559 158.1070 158.7906 159.0332 159.3770 160.3036 160.5153 160.8729 161.2617 162.2435 162.5711 162.5872 163.0876 163.3526 163.7983 164.1073 164.8151 165.3176 166.2644 166.4820 166.7636 166.9987 167.1201 167.4093 167.8930 168.8467 169.1924 169.2837 169.6423 170.0532 170.6599 170.9498 171.3007 171.4743 171.7045 171.8039 171.9375 172.7009 173.0480 173.5514 173.9032 174.5299 175.5529 176.4448 176.7213 177.5266 177.5548 178.1413 178.6388 179.1176 179.9772 180.3220 180.6803 181.7370 182.0117 182.2681 182.4444 182.8405 183.3097 183.7016 183.7611 184.2769 185.7012 185.8554 186.5292 187.7422 188.7957 189.5913 189.9566 190.1314 190.2945 191.7791 193.0985 193.1148 193.4779 194.9174 195.6567 195.8610 196.4232 196.5718 197.0977 198.4316 198.7476 199.4584 200.3658 201.5984 201.7394 202.3456 202.7939 203.2693 203.5615 204.0007 204.7079 205.2900 205.6333 206.0407 206.4056 207.3850 208.8962 209.3692 210.0213 210.1782 211.9197 212.3504 212.6082 213.6097 213.6564 214.7983 215.4906 215.7605 216.4562 216.5254 217.0694 217.4817 218.0320 219.8414 220.9661 221.3932 221.8396 222.1993 222.3956 223.0501 223.3903 223.9474 224.7687 225.3700 226.0189 226.3231 226.5211 226.8361 227.4913 228.2036 228.8154 228.9821 229.1881 229.6088 230.2486 230.3930 231.1159 232.0557 232.7174 232.9474 234.1136 234.3023 235.4849 236.0914 236.6850 237.0415 237.8944 238.5256 239.2989 239.5764 240.0229 241.8775 243.5326 243.9163 244.7341 245.3997 247.1006 248.1126 249.2595 254.0559 257.2056 257.2531 260.2569 261.4754 263.6930 264.7406 265.7310 265.9013 266.5500 266.8979 268.9342 269.1224 269.8230 270.5621 273.4504 274.0712 275.8710 276.8388 277.5125 278.3473 280.9451 281.6159 283.8578 284.2341 284.5932 287.1761 290.3995 293.4003 295.3833 295.8071 298.7897 299.3312 300.5006 312.5772 314.9917 318.0610 320.1296 321.8694 327.2952 329.8384 330.6553 333.9967 337.6222 345.0535 345.5319 348.1562 351.1898 353.8742 361.7908 365.7077 379.7003 389.2706 398.5348 457.3555 767.5355 782.2558 786.7181 796.1732 800.2693 808.9604 1332.0039 4030.4747 4044.5516 4049.1434 4057.7048 4061.9077 4071.2173 6941.7032 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 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