Orca 4.2.1 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 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 S O N C C 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 1 2 3 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 194.18879999999996 AuxInfo=1/0/N:11,10,8,6,4,5,7,13,9,14,12,3,2,1/CRV:8.3,10.3,11.3,13.1/rA:33nSO1NCCCCCCCCC3C3C3HHHHHHHHHHHHHHHHHHH/rB:;s1;;s4;s4;s5;s6;s3s7;s8;s10;s2s3;s12;s1s13;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s11;s13;s14;/rC:-3.1835,-.7846,-1.1072;-2.3001,2.3823,.7291;-2.189,.406,-.4238;2.0031,.169,1.0867;1.2159,-1.0387,.5856;3.485,-.1116,1.3224;-.2969,-.838,.5838;4.2696,-.4573,.0621;-.7483,.2316,-.4016;5.7604,-.6376,.3226;6.5448,-.9776,-.9355;-2.8586,1.4484,.1672;-4.2889,1.2347,-.0028;-4.5801,.0963,-.6502;1.5574,.5125,2.0261;1.9076,1.0034,.3843;1.4446,-1.8989,1.2221;1.5405,-1.314,-.4225;3.5873,-.9243,2.0501;3.9376,.7693,1.7891;-.6401,-.5709,1.5875;-.7787,-1.7872,.3312;4.1257,.3347,-.6818;3.875,-1.3733,-.3896;-.4044,-.0058,-1.4114;-.3307,1.2048,-.1466;6.1639,.2772,.7681;5.9061,-1.4268,1.067;7.6084,-1.0988,-.7241;6.1923,-1.9082,-1.3849;6.4482,-.193,-1.6886;-5.0229,1.9326,.3694;-5.5569,-.2917,-.899; 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 Number of auxiliary basis functions 897 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 116 Dim 711 ENuc 970.7763285863 Eh CNVDIIS on DIISMaxIt 12 DIISStart 0.200000 DIISMaxEq 5 DIISBfac 1.050 DIISMaxC 10.000 CNVNR off 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 LIBINT 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 4.746e-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 0.116 sec Total time needed 0.290 sec 16 8 7 6 6 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 1 194.18879999999996 AuxInfo=1/0/N:11,10,8,6,4,5,7,13,9,14,12,3,2,1/CRV:8.3,10.3,11.3,13.1/rA:33nSO1NCCCCCCCCC3C3C3HHHHHHHHHHHHHHHHHHH/rB:;s1;;s4;s4;s5;s6;s3s7;s8;s10;s2s3;s12;s1s13;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s11;s13;s14;/rC:-3.1835,-.7846,-1.1072;-2.3001,2.3823,.7291;-2.189,.406,-.4238;2.0031,.169,1.0867;1.2159,-1.0387,.5856;3.485,-.1116,1.3224;-.2969,-.838,.5838;4.2696,-.4573,.0621;-.7483,.2316,-.4016;5.7604,-.6376,.3226;6.5448,-.9776,-.9355;-2.8586,1.4484,.1672;-4.2889,1.2347,-.0028;-4.5801,.0963,-.6502;1.5574,.5125,2.0261;1.9076,1.0034,.3843;1.4446,-1.8989,1.2221;1.5405,-1.314,-.4225;3.5873,-.9243,2.0501;3.9376,.7693,1.7891;-.6401,-.5709,1.5875;-.7787,-1.7872,.3312;4.1257,.3347,-.6818;3.875,-1.3733,-.3896;-.4044,-.0058,-1.4114;-.3307,1.2048,-.1466;6.1639,.2772,.7681;5.9061,-1.4268,1.067;7.6084,-1.0988,-.7241;6.1923,-1.9082,-1.3849;6.4482,-.193,-1.6886;-5.0229,1.9326,.3694;-5.5569,-.2917,-.899; 0 1 wb97x-d3 def2-TZVPP def2/J RIJCOSX GRIDX6 NOFINALGRIDX grid4 nofinalgrid scfconv7 smallprint printgap noloewdin NOSOSCF MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 8 cpcm smd true smdsolvent "1-OCTANOL" 194.18879999999996 AuxInfo=1/0/N:11,10,8,6,4,5,7,13,9,14,12,3,2,1/CRV:8.3,10.3,11.3,13.1/rA:33nSO1NCCCCCCCCC3C3C3HHHHHHHHHHHHHHHHHHH/rB:;s1;;s4;s4;s5;s6;s3s7;s8;s10;s2s3;s12;s1s13;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s11;s13;s14;/rC:-3.1835,-.7846,-1.1072;-2.3001,2.3823,.7291;-2.189,.406,-.4238;2.0031,.169,1.0867;1.2159,-1.0387,.5856;3.485,-.1116,1.3224;-.2969,-.838,.5838;4.2696,-.4573,.0621;-.7483,.2316,-.4016;5.7604,-.6376,.3226;6.5448,-.9776,-.9355;-2.8586,1.4484,.1672;-4.2889,1.2347,-.0028;-4.5801,.0963,-.6502;1.5574,.5125,2.0261;1.9076,1.0034,.3843;1.4446,-1.8989,1.2221;1.5405,-1.314,-.4225;3.5873,-.9243,2.0501;3.9376,.7693,1.7891;-.6401,-.5709,1.5875;-.7787,-1.7872,.3312;4.1257,.3347,-.6818;3.875,-1.3733,-.3896;-.4044,-.0058,-1.4114;-.3307,1.2048,-.1466;6.1639,.2772,.7681;5.9061,-1.4268,1.067;7.6084,-1.0988,-.7241;6.1923,-1.9082,-1.3849;6.4482,-.193,-1.6886;-5.0229,1.9326,.3694;-5.5569,-.2917,-.899; Epsilon 9.8629 Refrac 1.0000 Rsolv 1.3000 Surface type GEPOL SES Epsilon function type CPCM S O N C H 2.4900 1.6280 1.8900 1.8500 1.2000 Solvent: 1-OCTANOL Soln 1.4295 Soln25 1.4279 Sola 0.3700 Solb 0.4800 Solg 39.0100 Solc 0.0000 Solh 0.0000 Calculating surface done! ( 0.3s) GEPOL surface points 1299 GEPOL Volume 1742.2000 GEPOL Surface-area 961.3251 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.5s -958.86472157 970.77632859 -1929.64105016 -3235.94748579 1306.30643563 -0.02068181 -1914.37732787 955.51260630 2.00350819 57.999961385212 57.999961385212 115.999922770424 -75.343747095084 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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107.8441 108.0159 108.2858 108.3251 108.5425 108.8263 108.8999 109.1066 109.2029 109.3770 109.4567 109.9785 110.1416 110.2728 110.5191 110.5746 110.8816 111.1978 111.5340 111.8923 112.3338 112.5009 113.0152 113.0998 113.4262 113.5136 113.6276 113.8625 114.0957 114.1302 114.3305 114.4311 114.6404 114.8632 115.0644 115.3365 115.5258 115.6184 115.6963 115.7752 116.2371 116.3749 116.4890 116.7142 117.3546 117.5220 118.1296 118.2371 118.5149 118.6046 118.8386 118.9559 119.0947 119.4375 119.6893 120.0450 120.2958 120.6013 120.8337 120.9760 121.1185 121.5544 121.7294 121.8467 122.1728 122.5677 122.7117 122.8595 123.1276 123.5171 123.5999 124.3776 125.0391 125.1262 125.2961 126.3928 126.5568 126.6685 127.2135 127.5537 127.8985 128.3691 128.4199 129.0603 129.2962 129.4155 129.8815 130.1333 130.4635 130.7712 130.9256 131.2419 131.7194 131.8613 132.2911 132.8634 133.4101 133.6543 134.1046 134.2563 134.6633 135.4340 135.6069 135.8090 136.1071 136.4793 136.7430 137.0490 137.2019 137.6326 137.7358 138.0400 138.1997 138.5030 138.7835 138.9917 139.3341 139.8523 140.0663 140.6499 141.1832 141.3481 141.5294 141.8344 142.4231 142.8253 143.2063 143.4738 144.2744 144.8402 145.6223 145.7220 146.1626 146.3493 146.3803 146.6715 147.1732 147.5100 147.5842 148.8798 148.9011 149.2251 149.5244 150.0212 150.3570 151.1622 151.3769 151.8929 152.2733 152.5533 152.7125 153.0201 153.1922 153.2916 153.5443 153.5961 154.0372 154.3912 154.5838 154.8627 155.0125 155.2555 155.5935 155.9776 156.2972 156.5912 157.3706 157.6014 157.9008 158.1847 158.6034 158.7537 159.0700 159.2022 159.5671 160.1293 160.8062 161.0839 161.3222 162.5100 162.8383 164.8388 167.3873 170.8959 176.9471 177.1728 182.5283 186.1368 186.5005 188.6547 189.1011 189.5471 193.5761 195.6929 197.8674 206.9709 244.2603 259.6449 260.4927 552.2904 617.7619 636.7266 636.9292 638.3570 639.5484 640.4316 640.8499 641.7796 643.1218 643.4300 646.1010 896.1347 1198.9373 -0.0000000 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 S O N C C 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 0.114396 -0.549530 -0.072398 -0.124069 -0.137504 -0.142582 -0.117519 -0.102798 -0.077561 -0.088775 -0.277608 0.314881 -0.267857 -0.070235 0.078619 0.063397 0.077981 0.066640 0.062243 0.071254 0.079523 0.077942 0.057082 0.057868 0.126716 0.092953 0.055288 0.055012 0.090609 0.076925 0.077529 0.158886 0.172688 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 S O N C C 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 15.8856 8.5495 7.0724 6.1241 6.1375 6.1426 6.1175 6.1028 6.0776 6.0888 6.2776 5.6851 6.2679 6.0702 0.9214 0.9366 0.9220 0.9334 0.9378 0.9287 0.9205 0.9221 0.9429 0.9421 0.8733 0.9070 0.9447 0.9450 0.9094 0.9231 0.9225 0.8411 0.8273 16.0000 8.0000 7.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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1.1876 0.9200 0.9490 1.0064 1.0053 0.9421 0.9999 1.0058 0.9247 1.0124 1.0104 0.9041 1.0080 1.0141 0.9445 1.0007 1.0007 0.9940 0.9891 0.9419 1.0060 1.0015 0.9999 0.9959 0.9950 1.1167 1.7333 0.9689 0.9374 0 2 0 13 1 11 2 8 2 11 3 4 3 5 3 14 3 15 4 6 4 16 4 17 5 7 5 18 5 19 6 8 6 20 6 21 7 9 7 22 7 23 8 24 8 25 9 10 9 26 9 27 10 28 10 29 10 30 11 12 12 13 12 31 13 32 -0.011922969 -958.876644539104 39.15786 -39.63404 -0.47618 -6.38488 4.56469 -1.82020 3.66466 -4.55513 -0.89047 2.08154 5.29085