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 C C C C N C H H H H H 1 1 1 1 2 1 3 3 3 3 3 74.06020000000001 AuxInfo=1/0/N:2,1,3,6,4,5/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.2/rA:11C3C3C3C3N2C3HHHHH/rB:s1;s2;s3;s4;s1s5;s1;s2;s3;s4;s6;/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 349 RIJ-COSX (HFX calculated with COS-X)) on IntName //w0/tmp/slurm_dn062772.36763914/36763914/pyridine HFTyp RHF Charge 0 Mult 1 NEL 42 Dim 492 ENuc 207.3530943030 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 2.062e-05 Time for diagonalization 0.039 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.024 sec Total time needed 0.076 sec 6 6 6 6 7 6 1 1 1 1 1 74.06020000000001 AuxInfo=1/0/N:2,1,3,6,4,5/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.2/rA:11C3C3C3C3N2C3HHHHH/rB:s1;s2;s3;s4;s1s5;s1;s2;s3;s4;s6;/rC:;;;;;;;;;;; 0 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 74.06020000000001 AuxInfo=1/0/N:2,1,3,6,4,5/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.2/rA:11C3C3C3C3N2C3HHHHH/rB:s1;s2;s3;s4;s1s5;s1;s2;s3;s4;s6;/rC:;;;;;;;;;;; -247.57217756 207.35309430 -454.92527186 -743.89613126 288.97085939 -494.47874588 246.90656832 2.00269579 21.000006171512 21.000006171512 42.000012343024 -10.668196558785 -0.761446953530 -11.429643512315 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350 351 352 353 354 355 356 357 358 359 360 361 362 363 364 365 366 367 368 369 370 371 372 373 374 375 376 377 378 379 380 381 382 383 384 385 386 387 388 389 390 391 392 393 394 395 396 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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 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 -410.4877 -295.7008 -295.6997 -295.3289 -294.9451 -294.9439 -31.2002 -26.8469 -25.4554 -21.1260 -21.0833 -17.8110 -16.3212 -15.9704 -14.6563 -14.0140 -13.5042 -12.6637 -9.7752 -9.6657 -8.7766 1.2390 1.6132 1.9916 2.4988 2.7730 3.4158 3.6678 4.4926 4.5732 4.9609 5.2631 5.4605 5.5565 6.1246 6.1586 6.6238 6.6302 7.8244 8.6892 8.7833 9.0490 9.1690 9.4131 9.8963 10.3331 10.4588 10.9368 11.1913 11.3724 11.7009 12.1753 12.4923 12.6595 13.3653 13.5933 13.9335 14.3505 14.5215 15.3499 15.9739 16.0272 17.0113 17.1167 17.3685 17.6958 18.6768 19.9756 20.1991 20.2437 20.6056 20.7639 21.2032 21.8450 21.9366 22.6397 23.0271 23.1557 23.1907 23.4432 23.6133 23.8916 24.2867 24.3218 24.9330 25.3863 26.1853 26.4030 26.9939 27.0229 27.5896 27.6631 28.1029 28.4319 28.5961 29.6683 30.0164 30.1894 30.2938 30.8035 31.2144 31.5700 32.3310 33.0906 33.5131 34.0594 34.2492 34.4249 34.7532 34.9862 35.6805 36.0521 36.4540 36.8303 37.1712 38.8680 39.2114 40.9397 41.5458 43.1299 43.3770 43.4222 44.8489 45.1855 46.0215 46.7846 47.4767 47.7919 48.1444 49.6431 49.8844 50.0530 50.6795 51.5717 51.8421 52.3122 52.4731 52.9624 53.0005 53.7473 54.3069 54.9648 55.4352 55.9793 56.4782 56.6562 57.0844 57.1508 57.8507 57.8584 57.9520 58.5423 58.7632 59.8470 60.3074 60.8286 61.1622 61.4650 61.4930 62.3060 62.8690 62.8944 63.2969 63.4038 63.7130 65.1820 65.2322 65.6502 65.7303 66.3234 66.8292 67.5260 68.2567 68.4009 68.7133 70.0623 70.3923 70.5356 70.5473 70.6175 71.1285 72.4604 72.8538 72.9357 73.4825 73.5943 73.8208 74.2941 74.4143 75.1096 75.2300 75.6751 75.7031 76.1067 77.1765 77.8267 78.1202 78.7861 80.0979 80.1682 80.6250 80.9714 81.1317 82.9334 83.1769 83.2599 83.3406 84.7438 85.2499 87.4295 87.4361 87.8385 88.8489 89.0242 89.7447 91.6225 91.7615 92.8590 93.4645 95.6243 95.6381 95.8525 96.3497 96.6848 96.7784 97.4358 98.4931 99.6832 100.0845 100.5101 100.7446 101.0480 101.4607 103.8399 103.9344 104.8923 105.1569 107.1112 107.2568 108.0179 110.0761 111.1499 111.2752 111.3655 112.0374 113.0973 113.1435 114.2725 115.9170 117.4452 118.6198 118.8133 119.5546 119.9109 120.3622 122.9683 126.8151 127.4823 129.8938 130.8119 133.3746 133.5762 134.4786 136.3237 136.6174 137.7499 139.1000 139.2081 139.3881 143.0579 143.1068 143.3594 143.4008 144.3817 146.6436 148.0427 148.0992 148.3737 149.3432 150.6295 150.7520 151.5848 151.7691 153.1442 153.2489 154.0461 155.2749 155.4295 155.8824 156.3320 156.4052 158.4133 158.6756 159.1785 159.4481 160.8305 161.8252 161.8331 163.3700 164.4465 164.5165 165.0523 165.7783 166.3484 167.6729 167.8640 168.2553 168.9251 169.1190 169.6814 170.0199 170.3450 170.9909 171.0066 171.2722 172.7300 172.9777 173.1452 173.1570 173.5172 173.9089 174.0226 174.0614 174.6583 176.0358 176.3830 176.6118 176.7659 176.7799 176.9323 177.3416 177.5544 178.4719 179.6829 180.3996 180.7564 181.2698 181.6955 182.9954 183.7505 184.1362 184.1388 185.8340 186.6128 187.1524 187.2234 187.7051 188.3422 188.7184 189.2916 190.3374 190.5110 190.5572 191.2825 191.4785 192.7431 194.0840 197.4607 197.5913 197.6698 197.9525 199.0941 199.8956 200.1077 201.2678 202.1750 203.0745 204.4528 205.1349 207.2341 207.9044 208.1299 208.8803 208.9629 210.2088 210.4687 210.7651 210.7945 211.9910 212.5361 213.2651 214.1222 215.0197 216.1705 216.2331 216.9393 217.0562 218.2820 218.4800 219.3072 219.3644 221.9742 222.7629 223.2144 223.4759 223.4876 224.3410 224.3862 224.8335 226.1598 226.9532 227.2486 227.2659 227.4816 227.7455 230.4780 230.6987 232.1747 232.4209 232.6579 233.1963 233.6002 233.8219 234.2223 234.8887 235.0282 235.0408 235.7894 236.9989 237.3439 238.0684 238.8511 239.6998 240.6772 241.4443 242.7900 242.9269 243.9796 245.0649 245.1252 246.1074 246.1259 249.4975 250.4826 252.4097 254.7193 255.9715 256.4548 256.9220 258.4356 259.1950 262.1663 262.5970 266.4021 266.7161 268.7926 271.0161 271.6584 272.2678 272.7238 273.4207 274.1100 274.8497 275.8376 276.3724 279.9645 281.2945 282.7233 282.9950 283.4667 285.9830 286.9572 287.7617 289.5972 292.4468 294.8906 299.4292 299.8676 303.1837 307.1015 308.3656 326.6750 327.1111 335.7216 336.7699 344.5987 351.6221 352.6305 359.4024 366.0672 777.8717 792.5696 796.1147 806.1479 811.5092 1044.7528 4040.5179 4054.7065 4057.7089 4067.7504 4073.5979 5405.8338 0.0000000 0 1 2 3 4 5 6 7 8 9 10 C C C C N C H H H H H -0.147121 0.027157 -0.143212 0.058424 -0.375886 0.061655 0.091507 0.089569 0.089914 0.124865 0.123128 0 1 2 3 4 5 6 7 8 9 10 C C C C N C H H H H H 0.053307 0.074047 0.053322 -0.104738 0.340382 -0.104851 -0.062021 -0.055315 -0.062070 -0.066027 -0.066035 0 1 2 3 4 5 6 7 8 9 10 C C C C N C H H H H H 6.1471 5.9728 6.1432 5.9416 7.3759 5.9383 0.9085 0.9104 0.9101 0.8751 0.8769 6.0000 6.0000 6.0000 6.0000 7.0000 6.0000 1.0000 1.0000 1.0000 1.0000 1.0000 -0.1471 0.0272 -0.1432 0.0584 -0.3759 0.0617 0.0915 0.0896 0.0899 0.1249 0.1231 3.8374 3.7521 3.8340 3.8557 3.0084 3.8558 0.9900 0.9937 0.9900 0.9768 0.9776 3.8374 3.7521 3.8340 3.8557 3.0084 3.8558 0.9900 0.9937 0.9900 0.9768 0.9776 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 1.3516 1.3542 0.9740 1.3499 0.9797 1.3533 0.9742 1.4340 0.9833 1.4335 0.9836 0 1 0 5 0 6 1 2 1 7 2 3 2 8 3 4 3 9 4 5 5 10 -248.087091491 -0.006627020 -248.093718511757 0.12124 -0.07143 0.04980 2.18006 -1.28604 0.89401 -0.04489 0.02649 -0.01841 0.89559 2.27641