Orca 5.0.2 RELEASE 1 2 3 4 5 14s9p3d1f 11s6p2d1f 11s6p2d1f 11s6p2d1f 5s2p1d 5s5p3d1f 5s3p2d1f 5s3p2d1f 5s3p2d1f 3s2p1d 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 P O O O O N C C C H H H H H H H H 1 2 2 2 2 3 4 4 4 5 5 5 5 5 5 5 5 145.01016099999998 AuxInfo=1/0/N:8,7,9,6,5,4,3,2,1/CRV:3.3,5.1,7.1,9.4/rA:17nP4OO1OO1NCCC3HHHHHHHH/rB:s1;s1;s1;;;s2;s7;s1s5s6;s7;s7;s8;s8;s8;s6;s4;s6;/rC:.1827,-.4285,-.3076;-.9865,-.1404,.7342;-.1497,-.1807,-1.7317;.6685,-1.8891,.1025;1.3138,1.8366,.3986;2.7449,.0803,.5016;-1.9354,.9347,.5432;-3.209,.4215,-.0778;1.5648,.6438,.2827;-2.1184,1.3396,1.5374;-1.5015,1.7319,-.0615;-3.0406,.0454,-1.0865;-3.656,-.3711,.5219;-3.9289,1.2379,-.141;3.5302,.6502,.7847;.2792,-2.6155,-.4084;2.899,-.9094,.3924; 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 531 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 80 Dim 402 ENuc 608.9704810960 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 2.769e-04 Time for diagonalization 0.045 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.020 sec Total time needed 0.067 sec 15 8 8 8 8 7 6 6 6 1 1 1 1 1 1 1 1 145.01016099999998 AuxInfo=1/0/N:8,7,9,6,5,4,3,2,1/CRV:3.3,5.1,7.1,9.4/rA:17nP4OO1OO1NCCC3HHHHHHHH/rB:s1;s1;s1;;;s2;s7;s1s5s6;s7;s7;s8;s8;s8;s6;s4;s6;/rC:.1827,-.4285,-.3076;-.9865,-.1404,.7342;-.1497,-.1807,-1.7317;.6685,-1.8891,.1025;1.3138,1.8366,.3986;2.7449,.0803,.5016;-1.9354,.9347,.5432;-3.209,.4215,-.0778;1.5648,.6438,.2827;-2.1184,1.3396,1.5374;-1.5015,1.7319,-.0615;-3.0406,.0454,-1.0865;-3.656,-.3711,.5219;-3.9289,1.2379,-.141;3.5302,.6502,.7847;.2792,-2.6155,-.4084;2.899,-.9094,.3924; 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" 145.01016099999998 AuxInfo=1/0/N:8,7,9,6,5,4,3,2,1/CRV:3.3,5.1,7.1,9.4/rA:17nP4OO1OO1NCCC3HHHHHHHH/rB:s1;s1;s1;;;s2;s7;s1s5s6;s7;s7;s8;s8;s8;s6;s4;s6;/rC:.1827,-.4285,-.3076;-.9865,-.1404,.7342;-.1497,-.1807,-1.7317;.6685,-1.8891,.1025;1.3138,1.8366,.3986;2.7449,.0803,.5016;-1.9354,.9347,.5432;-3.209,.4215,-.0778;1.5648,.6438,.2827;-2.1184,1.3396,1.5374;-1.5015,1.7319,-.0615;-3.0406,.0454,-1.0865;-3.656,-.3711,.5219;-3.9289,1.2379,-.141;3.5302,.6502,.7847;.2792,-2.6155,-.4084;2.899,-.9094,.3924; Epsilon 78.3550 Refrac 1.3328 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM P O N C H 2.1200 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 1096 GEPOL Volume 893.2928 GEPOL Surface-area 584.5634 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.1s -816.35094634 608.97048110 -1425.32142744 -2332.68028728 907.35885984 -0.04698828 -1629.94922765 813.59828131 2.00338332 40.000022560814 40.000022560814 80.000045121627 -59.481133579223 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 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -2102.8571 -524.6169 -524.4352 -523.1355 -522.8294 -393.4236 -283.0918 -281.2023 -279.2187 -184.1583 -133.9137 -133.8843 -133.8338 -32.9564 -32.0548 -31.6050 -29.8831 -28.4120 -24.0253 -21.5688 -20.2549 -19.1808 -17.9927 -17.6252 -16.5712 -16.0541 -15.6667 -15.1061 -14.7100 -14.3102 -13.8827 -13.4599 -13.1549 -12.7388 -12.0456 -11.7493 -11.5353 -11.1273 -10.6305 -10.0630 1.5947 3.1791 3.6471 3.9667 4.2776 4.9110 5.1010 5.2608 5.5150 5.6075 5.7129 6.1075 6.2005 6.5535 7.2024 7.4470 8.0289 8.2832 8.4575 8.8707 9.2321 9.5493 9.6615 10.3337 10.5576 10.7607 11.3544 11.5973 12.3042 12.4111 12.7848 12.9241 13.2996 13.6571 13.7566 13.9348 14.0883 14.3546 14.5584 14.9146 15.1504 15.2669 15.5250 15.7717 16.1330 16.2356 16.5599 16.8719 17.2155 17.6258 17.7165 18.5910 18.8000 19.0625 19.3440 19.4139 20.1578 20.6612 21.7324 22.0573 22.3780 22.6397 23.0639 23.4037 23.8274 24.5312 24.5830 24.9332 25.3082 26.3570 26.5067 26.5579 27.4239 27.5420 27.8513 27.9281 28.4261 28.7645 29.5999 29.9275 30.4659 30.9056 31.7298 31.7705 32.0498 32.4546 33.0835 33.2446 33.9811 34.5410 34.8443 35.1858 35.4788 35.7417 36.8801 37.2768 37.6976 38.0499 38.5297 38.8069 39.2472 39.6081 39.9016 40.1179 40.8040 41.0113 41.4369 41.5679 42.0237 42.2628 42.5017 42.7436 42.8293 43.1948 44.2215 44.4050 44.7340 45.4317 45.6622 46.3827 46.7870 47.4917 47.7617 48.2525 49.1209 50.0196 51.3274 51.8239 52.5665 52.6646 53.4849 53.6942 54.7620 55.2236 56.2965 56.6263 56.9865 57.5379 58.1939 58.5236 59.2978 59.4417 59.8087 60.5154 60.9771 61.2228 62.2991 63.0509 63.3793 63.6289 64.1511 65.1685 65.2872 65.7711 66.6245 66.7950 68.7519 69.5808 70.4845 71.5017 72.2622 72.6916 73.3460 73.8896 74.4875 75.4493 76.3173 77.3512 78.0088 78.4362 78.9879 79.1795 80.0024 80.3582 80.8857 81.4182 82.0470 82.4489 82.7580 83.2550 83.2994 84.1042 84.5196 84.9229 85.3003 85.6707 86.1503 86.2696 86.8916 87.0116 87.6929 88.0997 88.7801 89.0913 89.3239 89.8217 89.9077 90.2406 90.5103 91.0199 91.4771 92.2321 92.2808 92.6830 93.2295 93.4128 93.8470 94.1598 95.6953 96.6487 97.0590 97.4349 97.5232 97.9202 98.2358 98.6897 98.9542 100.6075 100.7829 101.3432 101.5478 102.0025 102.3468 103.3688 103.9891 104.9970 105.7388 106.3301 106.3331 107.3585 108.0915 108.2311 108.8790 109.9827 110.6437 110.8782 111.1920 111.5056 112.1064 112.7951 113.2543 113.5193 113.7468 113.8671 114.0639 114.5657 114.9332 115.1250 116.0781 116.1828 117.9696 118.5516 119.3634 119.8763 121.3852 121.5825 122.2992 122.9819 124.5775 126.4054 127.0720 127.2436 128.3103 129.3675 130.4987 131.0487 131.4940 133.1645 133.3272 134.5045 134.5711 134.8847 135.7839 136.6146 138.2912 139.6486 140.0975 141.2619 141.8914 142.2784 142.4885 143.0179 143.2476 143.7974 144.4594 144.7097 145.0345 145.2449 145.8398 146.9487 147.2359 147.5768 147.7482 148.2706 148.4042 149.6397 150.5263 150.7585 151.3042 151.7340 152.1267 152.3485 152.7173 154.1539 154.4096 155.4412 156.1608 156.2490 156.8744 157.3383 158.1327 158.6845 161.4785 163.1277 164.0114 166.0692 168.1120 168.6223 169.0632 169.4081 174.1012 174.7174 175.8553 176.0013 176.2720 176.4844 177.4500 178.0113 178.6384 179.8988 181.1634 182.0979 182.6547 183.4486 183.7828 184.8234 186.5124 187.2134 188.1581 188.2280 189.5651 190.5595 192.7531 193.1879 194.0215 197.2236 198.3555 199.5384 201.3440 202.4261 217.1517 232.3951 237.5557 464.0299 635.5898 636.0798 646.5123 894.1756 1190.7462 1195.8539 1196.9712 1202.4645 -0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 P O O O O N C C C H H H H H H H H 0.869155 -0.360415 -0.650257 -0.387960 -0.508988 -0.198687 0.054792 -0.245104 0.264011 0.109201 0.092335 0.079222 0.088390 0.095124 0.205453 0.281980 0.211748 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 P O O O O N C C C H H H H H H H H 14.1308 8.3604 8.6503 8.3880 8.5090 7.1987 5.9452 6.2451 5.7360 0.8908 0.9077 0.9208 0.9116 0.9049 0.7945 0.7180 0.7883 15.0000 8.0000 8.0000 8.0000 8.0000 7.0000 6.0000 6.0000 6.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.8692 -0.3604 -0.6503 -0.3880 -0.5090 -0.1987 0.0548 -0.2451 0.2640 0.1092 0.0923 0.0792 0.0884 0.0951 0.2055 0.2820 0.2117 5.2643 2.0580 1.9197 2.1595 1.9843 3.2851 3.8389 3.9397 4.1936 0.9927 1.0079 1.0166 1.0040 1.0082 0.9974 0.9791 0.9970 5.2643 2.0580 1.9197 2.1595 1.9843 3.2851 3.8389 3.9397 4.1936 0.9927 1.0079 1.0166 1.0040 1.0082 0.9974 0.9791 0.9970 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 1.1835 1.8327 1.2068 0.8979 0.8323 0.9203 1.8351 1.3495 0.9281 0.9427 0.9772 0.9755 0.9886 0.9843 0.9881 0.9844 0 1 0 2 0 3 0 8 1 6 3 15 4 8 5 8 5 14 5 16 6 7 6 9 6 10 7 11 7 12 7 13 -0.005571022 -816.356517361800 -7.51420 8.22083 0.70664 1.11217 -2.97767 -1.86551 1.70989 -0.64768 1.06221 2.26003 5.74454