Orca 5.0.2 RELEASE 1 2 3 4 11s6p2d1f 11s6p2d1f 11s6p2d1f 5s2p1d 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 28 29 30 31 32 O O N N C 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 H 1 1 2 2 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 168.10849999999994 AuxInfo=1/0/N:13,8,9,11,5,7,6,10,12,4,3,2,1/E:(2,3)/CRV:9.3,12.1/rA:33nOO1NNCCCCCCCC3CHHHHHHHHHHHHHHHHHHHH/rB:;;;;s3s5;s4s5;s3;s3;s1;s10;s1s2s4;s11;s5;s5;s6;s6;s7;s7;s4;s8;s8;s8;s9;s9;s9;s10;s10;s11;s11;s13;s13;s13;/rC:-2.3874,1.0044,.4137;-.9755,-.7553,.4987;3.4422,-.8694,-.2841;-.4189,1.1589,-.5874;1.9059,1.0339,.2762;3.3227,.5528,.0064;.9454,.7657,-.874;2.9532,-1.6784,.8143;4.8307,-1.1864,-.5481;-3.4204,.2538,1.0651;-4.1812,-.6468,.1136;-1.2347,.3828,.1404;-4.8352,.0968,-1.0402;1.5159,.5921,1.1962;1.9553,2.1107,.4571;3.9486,.832,.8716;3.7251,1.1032,-.849;1.2656,1.3159,-1.7593;.9514,-.2875,-1.1488;-.6801,2.1206,-.7414;3.4493,-1.4563,1.7718;3.1177,-2.7339,.5955;1.8806,-1.5477,.9559;5.4932,-.9819,.3074;5.1975,-.6046,-1.3952;4.9367,-2.2417,-.8036;-4.0862,1.0121,1.4778;-3.0091,-.3136,1.9014;-3.5286,-1.4351,-.2663;-4.9478,-1.1493,.7091;-4.1007,.5784,-1.6862;-5.4125,-.5866,-1.663;-5.5177,.868,-.6791; 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 857 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 104 Dim 683 ENuc 850.3375711601 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 8.303e-05 Time for diagonalization 0.172 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.085 sec Total time needed 0.260 sec 8 8 7 7 6 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 1 168.10849999999994 AuxInfo=1/0/N:13,8,9,11,5,7,6,10,12,4,3,2,1/E:(2,3)/CRV:9.3,12.1/rA:33nOO1NNCCCCCCCC3CHHHHHHHHHHHHHHHHHHHH/rB:;;;;s3s5;s4s5;s3;s3;s1;s10;s1s2s4;s11;s5;s5;s6;s6;s7;s7;s4;s8;s8;s8;s9;s9;s9;s10;s10;s11;s11;s13;s13;s13;/rC:-2.3874,1.0044,.4137;-.9755,-.7553,.4987;3.4422,-.8694,-.2841;-.4189,1.1589,-.5874;1.9059,1.0339,.2762;3.3227,.5528,.0064;.9454,.7657,-.874;2.9532,-1.6784,.8143;4.8307,-1.1864,-.5481;-3.4204,.2538,1.0651;-4.1812,-.6468,.1136;-1.2347,.3828,.1404;-4.8352,.0968,-1.0402;1.5159,.5921,1.1962;1.9553,2.1107,.4571;3.9486,.832,.8716;3.7251,1.1032,-.849;1.2656,1.3159,-1.7593;.9514,-.2875,-1.1488;-.6801,2.1206,-.7414;3.4493,-1.4563,1.7718;3.1177,-2.7339,.5955;1.8806,-1.5478,.9559;5.4932,-.9819,.3074;5.1975,-.6046,-1.3952;4.9367,-2.2417,-.8036;-4.0862,1.0121,1.4778;-3.0091,-.3136,1.9014;-3.5286,-1.4351,-.2663;-4.9478,-1.1493,.7091;-4.1007,.5784,-1.6862;-5.4125,-.5866,-1.663;-5.5177,.868,-.6791; 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 cpcm smd true smdsolvent "WATER" 168.10849999999994 AuxInfo=1/0/N:13,8,9,11,5,7,6,10,12,4,3,2,1/E:(2,3)/CRV:9.3,12.1/rA:33nOO1NNCCCCCCCC3CHHHHHHHHHHHHHHHHHHHH/rB:;;;;s3s5;s4s5;s3;s3;s1;s10;s1s2s4;s11;s5;s5;s6;s6;s7;s7;s4;s8;s8;s8;s9;s9;s9;s10;s10;s11;s11;s13;s13;s13;/rC:-2.3874,1.0044,.4137;-.9755,-.7553,.4987;3.4422,-.8694,-.2841;-.4189,1.1589,-.5874;1.9059,1.0339,.2762;3.3227,.5528,.0064;.9454,.7657,-.874;2.9532,-1.6784,.8143;4.8307,-1.1864,-.5481;-3.4204,.2538,1.0651;-4.1812,-.6468,.1136;-1.2347,.3828,.1404;-4.8352,.0968,-1.0402;1.5159,.5921,1.1962;1.9553,2.1107,.4571;3.9486,.832,.8716;3.7251,1.1032,-.849;1.2656,1.3159,-1.7593;.9514,-.2875,-1.1488;-.6801,2.1206,-.7414;3.4493,-1.4563,1.7718;3.1177,-2.7339,.5955;1.8806,-1.5477,.9559;5.4932,-.9819,.3074;5.1975,-.6046,-1.3952;4.9367,-2.2417,-.8036;-4.0862,1.0121,1.4778;-3.0091,-.3136,1.9014;-3.5286,-1.4351,-.2663;-4.9478,-1.1493,.7091;-4.1007,.5784,-1.6862;-5.4125,-.5866,-1.663;-5.5177,.868,-.6791; Epsilon 78.3550 Refrac 1.3328 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM O N C H 1.5200 1.8900 1.8500 1.2000 Solvent: WATER Soln 1.3328 Soln25 1.3323 Sola 0.0000 Solb 0.0000 Solg 0.0000 Solc 0.0000 Solh 0.0000 Calculating surface done! ( 0.0s) GEPOL surface points 2009 GEPOL Volume 1415.8707 GEPOL Surface-area 896.8688 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.3s) Overall time for CPCM initialization 0.4s -615.05911425 850.33757116 -1465.39668541 -2522.97970681 1057.58302139 -0.02588407 -1227.26869789 612.20958364 2.00465450 52.000001564875 52.000001564875 104.000003129751 -59.912020628873 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350 351 352 353 354 355 356 357 358 359 360 361 362 363 364 365 366 367 368 369 370 371 372 373 374 375 376 377 378 379 380 381 382 383 384 385 386 387 388 389 390 391 392 393 394 395 396 397 398 399 400 401 402 403 404 405 406 407 408 409 410 411 412 413 414 415 416 417 418 419 420 421 422 423 424 425 426 427 428 429 430 431 432 433 434 435 436 437 438 439 440 441 442 443 444 445 446 447 448 449 450 451 452 453 454 455 456 457 458 459 460 461 462 463 464 465 466 467 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25.7596 25.9583 26.4341 26.4921 26.9574 27.1435 27.3254 27.6002 28.1081 28.3322 28.5123 28.5358 28.6874 28.8912 28.9052 29.1077 29.3430 29.4401 29.6702 29.7209 29.9825 30.3764 30.4683 30.8327 30.8496 31.3090 31.5644 31.5868 31.9660 32.1949 32.4211 32.6231 32.7792 33.1029 33.2848 33.6977 34.0214 34.1814 34.3153 34.6088 34.7461 34.9742 35.1284 35.1960 35.5931 35.6301 35.7804 35.9621 36.2089 36.5174 36.6557 37.0115 37.2122 37.5960 37.7310 38.0247 38.1355 38.5539 38.8622 39.0601 39.4010 39.9061 40.1656 40.3406 40.4517 40.6780 40.7319 41.1364 41.2191 41.4430 41.5248 41.6605 42.0386 42.1156 42.2941 42.4046 42.4668 42.8011 43.0268 43.0965 43.2286 43.4092 43.6534 43.8839 44.1469 44.4635 44.6445 44.8013 44.8894 45.2208 45.4183 45.8502 45.9210 46.2005 46.4203 46.6485 47.2021 47.4829 47.8380 47.8834 48.0898 48.3843 48.6259 48.9872 49.3402 49.6733 50.6939 50.9738 51.1285 51.8903 51.9231 52.6166 52.8276 53.4202 53.7840 54.1438 54.5646 54.9217 55.5495 56.8278 57.4467 57.6339 57.8586 58.2009 58.7380 58.9790 59.2787 59.3849 59.8321 60.1934 60.5140 60.9226 61.0532 61.6603 62.0012 62.5843 63.1270 63.3657 63.5841 64.6871 64.9490 65.4577 65.8521 66.1496 66.8230 67.5695 68.0956 68.8890 69.2941 70.3951 70.6069 70.6868 70.7128 71.0277 71.2825 71.7535 72.1041 72.3475 72.5160 73.0875 73.2897 73.3937 73.6883 73.9601 74.1672 74.4254 74.9417 75.1322 76.1139 76.3891 76.5929 76.8952 77.2293 77.6160 77.6675 78.3093 78.4456 78.6194 79.1454 79.4649 79.5139 79.7351 80.0343 80.1358 80.3232 80.4321 80.4846 80.7362 80.9793 81.1205 81.3591 81.8197 81.9878 82.1354 82.1878 82.7972 82.8211 83.2226 83.3633 83.8326 84.2179 84.4770 84.6739 84.8923 85.1253 85.4778 85.7098 85.8291 86.1432 86.3081 86.5068 86.5766 86.6978 87.1139 87.3717 87.4784 87.5464 87.6731 87.9141 87.9892 88.3936 88.4494 88.7402 88.8896 89.2773 89.4986 89.9072 89.9732 90.1009 90.2262 90.5734 90.7606 90.8769 90.9996 91.2341 91.6798 91.9491 92.2559 92.3565 92.6092 92.8123 93.1699 93.5189 93.8013 94.1488 94.3783 94.6139 94.8752 95.1054 95.2735 95.8449 95.9770 96.2572 96.4778 96.7594 97.1094 97.2014 97.6031 97.8084 97.8661 98.1170 98.5903 98.7048 99.1032 99.4477 99.7221 100.0001 100.1691 100.3742 100.6755 101.0413 101.1493 101.3472 101.4695 101.6951 101.8252 102.2349 102.3850 102.5618 102.7850 103.1297 103.6975 103.7146 103.8047 104.1454 104.5258 104.9245 105.1620 105.3199 105.4475 105.6694 105.8768 106.2518 106.3773 106.9868 107.1211 107.4396 107.6015 107.7469 108.0450 108.1352 108.3642 108.6063 108.9727 109.2402 109.4319 109.6640 110.2056 110.3998 110.6066 110.7277 110.8265 111.2545 111.5517 111.8670 112.1829 112.4342 112.6367 112.7471 113.0297 113.3825 113.4223 113.6769 113.7900 113.9082 114.2663 114.3710 114.6885 114.9071 115.2014 115.6575 115.6906 115.8828 116.0370 116.3155 116.4726 116.7228 117.1174 117.1650 117.5922 117.7517 118.1381 118.4529 118.6976 118.8785 119.0874 119.1580 119.4045 119.6536 119.7773 120.1709 120.3418 120.5299 120.6981 120.9575 121.4856 121.7111 121.8707 122.1053 122.3803 122.6272 122.9837 123.2887 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