Orca 5.0.4 RELEASE 1 2 3 4 5 14s9p3d1f 14s9p3d1f 11s6p2d1f 11s6p2d1f 5s2p1d 5s5p3d1f 5s5p3d1f 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 Cl Cl Cl P O O O O C C C C C C C C C C H H H H H H H H H H 1 1 1 2 3 3 3 3 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 321.4373609999999 AuxInfo=1/0/N:17,18,14,12,13,16,15,9,11,10,3,2,1,8,6,7,5,4/E:(1,2)(15,16)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,14.1,18.4/rA:28nClClClP4OOOO1C3C3C3C3C3C3C3C3CCHHHHHHHHHH/rB:;;;s4;s4;s4;s4;;s5s9;s1s9;s9;s11;s12;s2s13s14;s3s10;s6;s7;s12;s13;s14;s16;s17;s17;s17;s18;s18;s18;/rC:.8622,-.075,-2.4911;4.6258,1.3872,1.008;-2.2449,-3.2046,-.9411;-1.9024,.9598,.7123;-1.771,-.6117,.3373;-1.2252,1.6698,-.5263;-3.4452,1.1876,.4346;-1.4104,1.3191,2.0546;.6727,-.6035,.1658;-.6363,-1.2475,-.0758;1.4303,-.0454,-.8628;1.1681,-.5196,1.465;2.6479,.5674,-.6126;2.3808,.0859,1.7401;3.1092,.6243,.6915;-.7334,-2.4397,-.6477;-.4185,2.8452,-.3755;-4.4388,.73,1.3628;.5975,-.9492,2.2778;3.2222,.9966,-1.422;2.7483,.1321,2.7557;.1399,-2.9963,-.9563;.3626,2.7048,.3709;-1.0329,3.7033,-.1035;.0404,3.0291,-1.3431;-5.3922,1.1194,1.0157;-4.2462,1.1027,2.3686;-4.4852,-.3593,1.3794; 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 1000 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 168 Dim 742 ENuc 1988.8279315116 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 6.826e-06 Time for diagonalization 0.222 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.200 sec Total time needed 0.425 sec 17 17 17 15 8 8 8 8 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 321.4373609999999 AuxInfo=1/0/N:17,18,14,12,13,16,15,9,11,10,3,2,1,8,6,7,5,4/E:(1,2)(15,16)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,14.1,18.4/rA:28nClClClP4OOOO1C3C3C3C3C3C3C3C3CCHHHHHHHHHH/rB:;;;s4;s4;s4;s4;;s5s9;s1s9;s9;s11;s12;s2s13s14;s3s10;s6;s7;s12;s13;s14;s16;s17;s17;s17;s18;s18;s18;/rC:.8622,-.075,-2.4911;4.6258,1.3872,1.008;-2.2449,-3.2046,-.9411;-1.9024,.9598,.7123;-1.771,-.6117,.3373;-1.2252,1.6698,-.5263;-3.4452,1.1876,.4346;-1.4104,1.3191,2.0546;.6727,-.6035,.1658;-.6363,-1.2475,-.0758;1.4303,-.0454,-.8628;1.1681,-.5196,1.465;2.6479,.5674,-.6126;2.3808,.0859,1.7401;3.1092,.6243,.6915;-.7334,-2.4397,-.6477;-.4185,2.8452,-.3755;-4.4388,.73,1.3628;.5975,-.9492,2.2778;3.2222,.9966,-1.422;2.7483,.1321,2.7557;.1399,-2.9963,-.9563;.3626,2.7048,.3709;-1.0329,3.7033,-.1034;.0404,3.0291,-1.3431;-5.3922,1.1194,1.0157;-4.2462,1.1027,2.3686;-4.4852,-.3593,1.3794; 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 "1-OCTANOL" 321.4373609999999 AuxInfo=1/0/N:17,18,14,12,13,16,15,9,11,10,3,2,1,8,6,7,5,4/E:(1,2)(15,16)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,14.1,18.4/rA:28nClClClP4OOOO1C3C3C3C3C3C3C3C3CCHHHHHHHHHH/rB:;;;s4;s4;s4;s4;;s5s9;s1s9;s9;s11;s12;s2s13s14;s3s10;s6;s7;s12;s13;s14;s16;s17;s17;s17;s18;s18;s18;/rC:.8622,-.075,-2.4911;4.6258,1.3872,1.008;-2.2449,-3.2046,-.9411;-1.9024,.9598,.7123;-1.771,-.6117,.3373;-1.2252,1.6698,-.5263;-3.4452,1.1876,.4346;-1.4104,1.3191,2.0546;.6727,-.6035,.1658;-.6363,-1.2475,-.0758;1.4303,-.0454,-.8628;1.1681,-.5196,1.465;2.6479,.5674,-.6126;2.3808,.0859,1.7401;3.1092,.6243,.6915;-.7334,-2.4397,-.6477;-.4185,2.8452,-.3755;-4.4388,.73,1.3628;.5975,-.9492,2.2778;3.2222,.9966,-1.422;2.7483,.1321,2.7557;.1399,-2.9963,-.9563;.3626,2.7048,.3709;-1.0329,3.7033,-.1035;.0404,3.0291,-1.3431;-5.3922,1.1194,1.0157;-4.2462,1.1027,2.3686;-4.4852,-.3593,1.3794; Epsilon 9.8629 Refrac 1.4295 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM Cl P O C H 2.3800 2.1200 1.6280 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! ( 0.0s) GEPOL surface points 1667 GEPOL Volume 2223.2862 GEPOL Surface-area 1192.9567 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.2s -2410.15202174 1988.82793151 -4398.97995325 -7277.61416082 2878.63420757 -0.02331698 -4814.63886716 2404.48684542 2.00235609 84.000061158312 84.000061158312 168.000122316624 -144.459987180725 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 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22.6674 22.8008 22.9911 23.2035 23.3158 23.6266 23.9471 23.9736 24.2732 24.5356 24.7573 24.7796 24.9975 25.2163 25.6764 25.8019 25.9719 26.3748 26.5788 26.6349 26.7427 27.1571 27.2356 27.6331 28.0513 28.1726 28.4638 28.6169 28.6972 29.0213 29.3051 29.6016 29.7200 29.8057 30.0903 30.2430 30.3554 30.5641 30.8451 31.1090 31.1473 31.4039 31.4897 31.7338 31.8686 32.0050 32.4379 32.5336 32.7278 33.3828 33.4583 33.6899 33.9953 34.4267 34.9291 35.1184 35.2676 35.4377 35.7949 35.9767 36.2542 36.4578 36.6856 36.8976 37.2459 37.4962 37.6527 37.7162 38.0567 38.3536 38.4361 38.7161 38.9060 39.0504 39.6244 39.8525 39.9952 40.1096 40.2904 40.5857 40.7712 41.0500 41.2470 41.5236 41.7191 42.0841 42.3992 42.5461 42.7610 43.0076 43.2667 43.6477 43.8993 44.1216 44.3898 44.4803 44.6350 45.0480 45.0996 45.2174 45.7014 45.7813 46.0968 46.2331 46.4887 46.9909 47.3189 47.8013 47.8608 48.1159 48.1509 48.8730 48.9545 49.1544 49.4087 49.8114 50.2390 50.3742 50.5465 50.7470 50.9904 51.2019 51.4057 51.4900 51.7040 51.7746 52.1770 52.2747 52.5472 52.6117 52.8842 53.0220 53.2291 53.5551 53.7647 53.9403 54.2647 54.3916 54.7441 54.8154 54.9186 55.0947 55.5143 56.0201 56.2412 56.6938 57.0729 57.2463 57.4090 57.7702 57.9501 58.1278 58.1892 58.3994 58.8351 59.0802 59.2178 59.3322 59.3763 59.7101 59.9002 60.0617 60.4884 60.7081 60.9468 61.3021 61.3947 61.6632 61.9895 62.0353 62.2570 62.6558 62.8259 62.9419 62.9820 63.2414 63.3768 63.7870 64.0454 64.1911 64.2362 64.4914 64.5660 64.7813 64.9886 65.1521 65.3838 65.4470 65.6715 66.0656 66.1898 66.7834 66.9532 67.0803 67.5544 67.7597 68.4202 68.6297 68.9063 69.4063 69.7321 70.0756 70.2507 71.0146 71.5070 72.0930 72.4807 72.5270 72.8002 73.3189 73.8526 74.2089 74.7338 75.4453 75.8413 76.2751 76.6670 76.9516 77.3233 77.8000 78.0027 78.3422 78.6150 78.7070 78.7530 79.1099 79.5002 79.6703 79.9706 80.1100 80.4690 80.6049 80.9354 80.9521 81.2114 81.4288 81.8604 81.9306 82.0509 82.2679 82.4364 82.5408 82.7810 82.9381 83.2291 83.4496 83.7693 83.9527 84.1674 84.4106 84.6298 84.7806 84.8135 85.1617 85.3296 85.5077 85.7628 86.0847 86.2066 86.5492 86.7024 87.0795 87.3299 87.8075 87.8808 88.1620 88.2874 88.6658 89.0584 89.0987 89.4329 89.5316 89.8004 90.0224 90.2858 90.5581 90.7288 91.3906 91.7306 92.0150 92.2506 92.4823 92.6444 92.7713 93.1662 93.1921 93.4803 93.6101 93.8796 94.2003 94.7253 94.7514 95.0464 95.2342 95.7809 96.1943 96.4386 96.7056 96.8512 96.9932 97.1761 97.4228 97.6291 97.8045 98.1708 98.3191 98.4730 98.9850 99.4902 99.8543 100.2018 100.3958 100.5717 101.0886 101.2136 101.3380 101.4889 102.0271 102.4377 102.6012 102.8249 103.4411 103.6401 103.7241 104.0907 104.6570 105.1479 105.2937 105.6223 105.9489 106.2383 106.6692 106.7296 106.9394 107.1478 107.7149 107.8428 107.8766 108.0227 108.6754 108.8783 109.3701 109.6172 110.2089 110.8786 111.4012 111.5611 111.8902 112.2376 112.5421 112.9734 113.2012 113.2933 113.4321 113.9060 114.0682 114.5529 114.8408 115.1915 115.4371 116.1615 116.3418 116.7060 117.1003 117.3116 117.4538 117.7025 117.9054 118.0299 118.4559 118.5307 118.8873 119.2369 119.5554 120.4956 120.6990 121.6172 122.1166 122.3879 123.3255 123.6280 124.5005 124.7495 125.0289 125.7837 126.0658 126.4045 126.6989 126.8566 126.9322 127.1542 128.1560 129.8886 130.3682 131.7220 131.7795 132.0687 132.5648 132.8680 133.3361 133.8127 134.1015 135.0832 135.4732 136.1194 136.6671 137.0130 137.1655 137.5887 137.9565 138.3716 138.6578 139.3798 139.8120 140.3613 140.9062 141.5988 142.0672 142.3173 142.3795 142.9442 143.1585 143.3688 143.5265 143.9096 144.0842 145.0487 145.2498 145.6438 145.8124 146.2004 146.4073 146.5798 146.9779 147.2197 147.6084 147.9555 148.3663 148.5948 149.0640 149.5882 150.8132 151.1659 151.9008 152.5041 152.5926 153.3114 153.7485 153.9867 154.3419 155.0694 155.2042 155.2534 155.7132 156.3767 157.3354 158.7783 159.6112 160.8610 161.6454 162.4600 163.9346 164.6886 164.8577 167.2475 168.5774 169.7487 170.1363 170.9593 173.6521 175.3812 175.9024 176.7603 177.4500 179.8746 181.2994 182.1147 182.9826 184.0295 185.4917 186.0464 186.5435 189.3202 190.7295 190.8894 192.0154 192.8127 192.9112 197.6226 197.7109 199.5011 201.3764 202.4904 203.7485 221.4476 221.6758 222.3310 222.7390 222.8536 223.4270 223.4610 224.0609 224.6295 226.4052 227.0508 227.8049 228.4805 229.1307 230.4477 230.5979 233.4556 238.5823 294.7817 294.8604 296.1174 296.6097 297.3049 298.8730 311.4035 312.3825 313.6437 470.5014 612.1474 617.3382 622.6958 630.7953 633.0256 634.6758 635.0161 642.0091 644.0067 651.5217 704.8694 712.8196 717.2584 1194.1618 1201.3920 1202.0103 1206.1439 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 Cl Cl Cl P O O O O C C C C C C C C C C H H H H H H H H H H -0.060425 -0.075161 -0.092694 0.938187 -0.308072 -0.338438 -0.352591 -0.599109 0.026846 0.157767 0.003872 -0.145018 -0.116465 -0.133301 0.085816 -0.097163 -0.115626 -0.113853 0.154190 0.126070 0.147704 0.155709 0.116923 0.146036 0.122213 0.127149 0.115901 0.123534 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 Cl Cl Cl P O O O O C C C C C C C C C C H H H H H H H H H H 17.0604 17.0752 17.0927 14.0618 8.3081 8.3384 8.3526 8.5991 5.9732 5.8422 5.9961 6.1450 6.1165 6.1333 5.9142 6.0972 6.1156 6.1139 0.8458 0.8739 0.8523 0.8443 0.8831 0.8540 0.8778 0.8729 0.8841 0.8765 17.0000 17.0000 17.0000 15.0000 8.0000 8.0000 8.0000 8.0000 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 -0.0604 -0.0752 -0.0927 0.9382 -0.3081 -0.3384 -0.3526 -0.5991 0.0268 0.1578 0.0039 -0.1450 -0.1165 -0.1333 0.0858 -0.0972 -0.1156 -0.1139 0.1542 0.1261 0.1477 0.1557 0.1169 0.1460 0.1222 0.1271 0.1159 0.1235 1.2556 1.2274 1.2178 5.6026 2.1539 2.0795 2.1283 1.9843 3.6000 3.8431 3.9084 3.9110 4.0162 3.9925 3.8832 4.0324 3.8239 3.8393 1.0065 1.0216 1.0028 1.0045 0.9891 0.9924 0.9909 0.9885 0.9944 0.9905 1.2556 1.2274 1.2178 5.6026 2.1539 2.0795 2.1283 1.9843 3.6000 3.8431 3.9084 3.9110 4.0162 3.9925 3.8832 4.0324 3.8239 3.8393 1.0065 1.0216 1.0028 1.0045 0.9891 0.9924 0.9909 0.9885 0.9944 0.9905 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0881 1.0222 1.1380 1.0926 1.1951 1.2505 1.9110 1.0329 0.8433 0.8680 0.9484 1.3021 1.3295 1.8313 1.4103 1.4567 0.9845 1.3834 0.9712 1.3717 0.9790 0.9805 0.9787 0.9780 0.9753 0.9767 0.9770 0.9780 0 10 1 14 2 15 3 4 3 5 3 6 3 7 4 9 5 16 6 17 8 9 8 10 8 11 9 15 10 12 11 13 11 18 12 14 12 19 13 14 13 20 15 21 16 22 16 23 16 24 17 25 17 26 17 27 -0.017075007 -2410.169096745529 -10.10691 10.31406 0.20715 9.30958 -8.97524 0.33435 8.41749 -8.39629 0.02120 0.39389 1.00118