Orca 5.0.3 RELEASE 1 2 3 15s8p3d2f1g 15s8p3d2f1g 7s3p2d1f 7s4p3d2f1g 7s4p3d2f1g 4s3p2d1f 0 1 2 3 4 5 6 7 8 9 10 11 O C C C C C C H H H H H 1 2 2 2 2 2 2 3 3 3 3 3 88.06360000000001 AuxInfo=1/0/N:5,4,6,3,7,2,1/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.1/rA:12O1C3C3C3C3C3C3HHHHH/rB:s1;s2;s3;s4;s5;s2s6;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 398 RIJ-COSX (HFX calculated with COS-X)) on IntName //w0/tmp/slurm_dn062772.36963433/36963433/phenolate HFTyp RHF Charge -1 Mult 1 NEL 50 Dim 549 ENuc 260.7518253362 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 on SOSCFMaxIt 150 SOSCFStart 0.003300 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 TolG 1.000e-05 TolX 1.000e-05 TolErr 5.000e-07 Smallest eigenvalue 7.697e-06 Time for diagonalization 0.094 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.032 sec Total time needed 0.129 sec 8 6 6 6 6 6 6 1 1 1 1 1 88.06360000000001 AuxInfo=1/0/N:5,4,6,3,7,2,1/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.1/rA:12O1C3C3C3C3C3C3HHHHH/rB:s1;s2;s3;s4;s5;s2s6;s3;s4;s5;s6;s7;/rC:;;;;;;;;;;;; -1 1 SP DSD-BLYP D3BJ def2-QZVPP def2-QZVPP/C def2/J TightSCF keepdens 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:1.3,2.3,3.3,4.3,5.3,6.3,7.1/rA:12O1C3C3C3C3C3C3HHHHH/rB:s1;s2;s3;s4;s5;s2s6;s3;s4;s5;s6;s7;/rC:;;;;;;;;;;;; -306.04881751 260.75182534 -566.80064284 -941.01937721 374.21873437 -611.33064771 305.28183021 2.00251239 24.999976354443 24.999976354443 49.999952708886 -12.856394772593 -0.913352787005 -13.769747559598 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350 351 352 353 354 355 356 357 358 359 360 361 362 363 364 365 366 367 368 369 370 371 372 373 374 375 376 377 378 379 380 381 382 383 384 385 386 387 388 389 390 391 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0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -537.2201 -291.0102 -290.1554 -290.1543 -289.5466 -289.2972 -289.2968 -27.2036 -22.9547 -19.9847 -18.9180 -15.2533 -14.6511 -12.1343 -10.5831 -10.5375 -9.3976 -8.9314 -8.1127 -7.6271 -7.2198 -6.0650 -3.8336 -3.7119 -1.5562 5.6121 5.9629 6.4733 6.4829 7.1909 7.3091 7.3344 8.6818 8.7631 9.3532 9.3945 9.5854 9.7293 9.8390 9.9375 10.9343 11.1495 11.2123 11.9497 12.0492 12.4536 13.1972 13.7518 13.8722 14.2545 14.4833 14.7982 14.9210 15.3010 15.5464 15.9123 16.2689 16.3337 16.3981 16.8065 17.4116 17.5953 18.1223 18.5648 18.5877 19.2480 20.0176 20.1589 20.5771 21.2476 21.3660 21.5955 22.5594 22.7046 22.7139 23.2550 24.0312 24.9505 25.5377 25.6250 26.1664 26.5866 26.6062 27.2208 27.4765 27.6556 27.7459 27.8481 27.9998 28.1181 28.8302 28.9470 29.5061 30.0017 30.1593 30.9376 31.0947 31.7083 31.7282 31.8000 31.8589 32.1557 32.3521 32.6590 33.2899 33.7402 34.2446 34.5147 34.5692 35.1550 35.1959 35.6651 35.7728 36.9328 37.8841 38.0005 38.2593 38.4926 38.7386 39.3359 39.3936 40.0288 40.8445 40.9281 42.1002 42.2051 43.6897 44.0378 45.3638 46.2322 47.0788 47.8145 48.6705 49.0972 49.2579 49.5894 50.5751 50.8760 51.2899 51.4463 52.0116 52.1971 52.7668 52.8847 54.0281 55.1564 55.2889 56.1808 56.3211 56.4304 56.9156 57.1191 57.1334 57.2983 57.9107 58.6716 59.3355 59.4371 60.1651 61.6840 61.7667 61.9753 62.0331 62.2043 62.5703 62.5807 62.6629 63.2242 63.6708 63.7974 63.8944 63.9814 65.0059 65.6550 66.2314 66.3030 66.7709 67.0310 67.7613 67.7839 68.2655 68.8523 69.7434 70.0313 70.2702 70.8423 70.9014 71.1400 71.3744 71.8595 72.1814 73.2003 73.2194 73.5542 74.7093 74.8955 75.0515 75.4308 75.7128 75.8662 76.7198 76.8982 77.0227 77.6837 77.8636 78.1222 78.7867 79.5773 79.6354 79.7133 80.0380 80.3583 80.7386 80.8289 81.0038 81.7327 82.3191 82.7129 83.2168 83.4180 83.6263 84.3336 84.7662 85.3641 85.8444 86.0789 86.4161 87.0882 88.7163 88.8383 89.4071 90.1212 91.2806 91.7991 93.1617 93.2788 94.3118 95.7284 95.8153 96.4445 96.5168 98.3244 98.7860 99.2945 99.3490 101.2475 101.3965 102.0433 102.3191 102.6913 103.9562 104.1331 104.4308 104.6218 105.3414 105.5203 105.6006 106.8151 108.0315 108.4465 108.8566 109.5999 109.8483 110.0158 114.5664 114.8444 115.3683 116.5810 117.2020 117.9732 119.9654 120.3947 120.9635 121.2412 121.8987 121.9490 122.3216 123.9555 124.0038 125.8745 128.3974 128.9903 129.6518 131.1449 131.7927 134.2782 134.4322 135.2221 136.4896 137.4290 137.6965 139.3959 139.6525 140.0247 142.1973 143.5731 143.7860 143.8602 143.8973 146.9696 147.1964 147.8563 148.1905 148.9206 149.1179 149.4959 149.9864 150.5575 151.0621 151.9289 152.7398 153.3642 153.7972 154.4559 155.6923 156.2476 156.7772 157.5292 158.8444 158.9786 159.6948 160.2791 160.6921 160.7808 160.9203 161.3375 161.6729 162.1165 164.4777 165.2321 166.0158 167.1779 167.5063 167.9959 168.4505 168.7924 168.8474 168.9027 170.1218 171.1064 171.4552 172.2713 172.4957 172.5152 173.4993 173.8477 174.3476 174.4804 174.9030 175.4646 176.5879 176.7259 176.8639 176.9007 177.0385 177.8262 177.9225 178.1141 178.2649 179.8620 180.2797 180.5360 180.7717 180.9162 181.1581 181.7874 182.0647 182.6903 182.8080 183.0738 183.7270 183.7882 183.9366 184.0520 185.3943 185.7883 186.4589 187.1531 188.3989 189.0250 189.1364 189.1926 190.2305 190.4258 190.9677 190.9716 191.8524 192.1334 192.8779 193.5515 193.7402 194.1963 194.2692 194.7525 195.9556 196.9131 198.2247 198.9398 199.3326 200.0762 200.2638 200.9699 202.0107 202.1441 202.2270 202.5587 204.9551 205.0487 207.1349 207.3832 208.4825 209.2872 210.7270 211.0967 211.5433 211.6743 212.0624 213.0059 213.3441 213.8681 215.0659 215.4966 215.5647 216.5181 217.0415 218.9678 219.6612 220.3783 220.4297 220.9641 221.9314 223.1177 223.2176 224.0543 224.9479 225.8968 226.2137 226.8156 227.1310 228.8574 230.3302 231.1844 231.4292 231.6172 231.6516 232.4268 232.8981 233.2912 233.8544 233.9920 234.1456 234.4792 235.3453 235.7492 236.7006 238.0383 238.1773 239.2493 239.5358 239.9832 240.2469 240.4801 242.2578 242.3966 242.9394 244.1847 244.5449 245.4189 245.6706 246.5038 247.0154 249.2671 249.4397 249.6008 249.6403 252.4332 253.1600 254.4118 256.7326 257.3442 257.4447 257.7252 261.9754 262.2826 263.9423 265.0438 269.8210 270.5665 270.6203 273.8069 275.2839 275.2869 276.5022 277.3943 277.9684 279.1372 279.8223 280.3637 281.4040 282.5334 282.7576 283.5808 284.8966 287.4430 289.6778 289.8215 290.0769 293.8646 295.6337 295.7387 301.7406 302.4121 303.4483 310.0830 311.7738 312.1154 316.3128 318.2239 327.1715 329.6712 330.5840 338.9494 339.2019 340.0924 347.0335 347.3584 350.9672 354.6292 357.7288 363.3933 370.4463 370.7699 381.3148 402.3488 405.0081 780.4572 793.8907 796.0047 804.1210 811.2372 817.9671 1338.8740 4043.6054 4055.9410 4058.2308 4065.3677 4072.8357 4079.9539 6948.1117 -1.0000000 0 1 2 3 4 5 6 7 8 9 10 11 O C C C C C C H H H H H -0.650668 0.072001 -0.119667 -0.100768 -0.214419 -0.106757 -0.115845 0.056577 0.041109 0.038982 0.043996 0.055461 0 1 2 3 4 5 6 7 8 9 10 11 O C C C C C C H H H H H 0.106206 -0.598783 0.007741 -0.015808 -0.046130 -0.015841 0.007822 -0.091687 -0.079176 -0.103533 -0.079137 -0.091675 0 1 2 3 4 5 6 7 8 9 10 11 O C C C C C C H H H H H 8.6507 5.9280 6.1197 6.1008 6.2144 6.1068 6.1158 0.9434 0.9589 0.9610 0.9560 0.9445 8.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 1.0000 1.0000 1.0000 1.0000 1.0000 -0.6507 0.0720 -0.1197 -0.1008 -0.2144 -0.1068 -0.1158 0.0566 0.0411 0.0390 0.0440 0.0555 1.7474 4.3111 3.5197 3.7459 3.7428 3.7486 3.5186 1.0086 0.9927 1.0019 0.9918 1.0085 1.7474 4.3111 3.5197 3.7459 3.7428 3.7486 3.5186 1.0086 0.9927 1.0019 0.9918 1.0085 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 1.7708 1.2059 1.2044 1.3626 0.9705 1.3317 0.9913 1.3315 0.9980 1.3635 0.9918 0.9706 0 1 1 2 1 6 2 3 2 7 3 4 3 8 4 5 4 9 5 6 5 10 6 11 -306.678913058 -0.007752987 -306.686666044568 -4.18634 2.55323 -1.63310 1.47187 -0.89794 0.57393 0.02591 -0.01541 0.01050 1.73105 4.39998