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:.3776,-.4921,-2.3598;4.7694,1.576,-.1266;-2.3347,-3.1212,.3534;-2.1485,.8155,.8161;-1.3651,-.4994,1.3391;-1.0651,1.7526,.1296;-2.9119,.2138,-.4307;-2.9128,1.415,1.9217;.8177,-.5482,.3223;-.4935,-1.1899,.5343;1.3013,-.1865,-.9329;1.5851,-.2167,1.4374;2.5174,.4627,-1.0804;2.7997,.4322,1.3175;3.2555,.7634,.0514;-.8073,-2.3924,.0743;-.3363,2.7169,.8979;-3.6798,1.0304,-1.3228;1.2226,-.4748,2.4243;2.8737,.74,-2.0629;3.3772,.6748,2.1986;-.1066,-2.9873,-.4941;.0936,2.2828,1.8008;-.9785,3.5538,1.172;.4691,3.079,.2637;-4.2111,.3519,-1.9852;-3.0317,1.6744,-1.9169;-4.4049,1.6385,-.7817; 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 2001.3212401464 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 7.083e-06 Time for diagonalization 0.231 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.194 sec Total time needed 0.428 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:.3776,-.4921,-2.3598;4.7694,1.576,-.1266;-2.3347,-3.1212,.3534;-2.1485,.8155,.8161;-1.3651,-.4994,1.3391;-1.0651,1.7526,.1296;-2.9119,.2138,-.4307;-2.9128,1.415,1.9217;.8177,-.5482,.3223;-.4935,-1.1899,.5343;1.3013,-.1865,-.9329;1.5851,-.2167,1.4374;2.5174,.4627,-1.0804;2.7997,.4322,1.3175;3.2555,.7634,.0514;-.8073,-2.3924,.0743;-.3363,2.7169,.8979;-3.6798,1.0304,-1.3228;1.2226,-.4748,2.4243;2.8737,.74,-2.0629;3.3772,.6748,2.1986;-.1066,-2.9873,-.4941;.0936,2.2828,1.8008;-.9785,3.5538,1.172;.4691,3.079,.2637;-4.2111,.3519,-1.9852;-3.0317,1.6744,-1.9169;-4.4049,1.6385,-.7817; 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:.3776,-.4921,-2.3598;4.7694,1.576,-.1266;-2.3347,-3.1212,.3534;-2.1485,.8155,.8161;-1.3651,-.4994,1.3391;-1.0651,1.7526,.1296;-2.9119,.2138,-.4307;-2.9128,1.415,1.9217;.8177,-.5482,.3223;-.4935,-1.1899,.5343;1.3013,-.1865,-.9329;1.5851,-.2167,1.4374;2.5174,.4627,-1.0804;2.7997,.4322,1.3175;3.2555,.7634,.0514;-.8073,-2.3924,.0743;-.3363,2.7169,.8979;-3.6798,1.0304,-1.3228;1.2226,-.4748,2.4243;2.8737,.74,-2.0629;3.3772,.6748,2.1986;-.1066,-2.9873,-.4941;.0936,2.2828,1.8008;-.9785,3.5538,1.172;.4691,3.079,.2637;-4.2111,.3519,-1.9852;-3.0317,1.6744,-1.9169;-4.4049,1.6385,-.7817; 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 2232.0516 GEPOL Surface-area 1194.7130 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.2s -2410.15375457 2001.32124015 -4411.47499472 -7302.26411321 2890.78911849 -0.02695961 -4814.65324081 2404.49948624 2.00235154 84.000089728567 84.000089728567 168.000179457134 -144.460559839024 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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22.5219 22.6368 22.7993 23.1251 23.3906 23.6144 23.8627 24.0818 24.1604 24.3198 24.7134 24.8185 24.9158 25.5282 25.7419 25.9004 26.0413 26.3993 26.6623 26.9293 27.2585 27.3281 27.4286 27.7335 27.9350 28.0911 28.4473 28.6135 28.8771 28.9959 29.1695 29.4977 29.5964 29.8255 30.1998 30.2882 30.4043 30.7089 30.8329 31.1787 31.2567 31.3534 31.5980 31.8596 32.2444 32.3304 32.5451 32.8104 32.9163 33.1979 33.5671 33.7722 33.8829 34.2525 34.9199 35.1381 35.3628 35.5087 35.7484 35.8025 36.1074 36.6022 36.7079 37.0677 37.3988 37.5033 37.6333 37.9616 38.1242 38.3848 38.5565 38.7505 38.9381 39.1258 39.3036 39.5140 39.6721 39.8885 40.3765 40.6195 40.7541 41.0527 41.3776 41.4931 41.6820 41.8560 42.0566 42.4537 42.6101 43.1483 43.2864 43.6188 43.8008 43.9628 44.1181 44.4607 44.7984 44.9577 45.2825 45.4519 45.5052 45.6769 46.1119 46.3138 46.6896 47.0766 47.3883 47.7342 47.7961 48.1777 48.4958 48.6814 49.1346 49.3763 49.6147 49.6718 49.8104 50.1018 50.4861 50.7830 51.0162 51.0745 51.2771 51.5166 51.9219 52.0382 52.1241 52.2893 52.4114 52.5310 53.0292 53.1807 53.2584 53.5059 53.6711 53.7311 54.2822 54.4346 54.6113 54.9278 55.0086 55.1684 55.7157 55.8729 56.1935 56.7813 57.0074 57.3742 57.4284 57.9646 58.0214 58.2658 58.5371 58.7852 58.8155 58.9860 59.1997 59.3464 59.5357 59.6816 59.8134 60.3313 60.4450 60.6278 60.9197 61.3052 61.5138 61.5376 62.0083 62.1694 62.3545 62.5768 62.8053 62.9683 63.1841 63.4922 63.6722 63.9318 64.0639 64.3330 64.3983 64.8678 64.9876 65.1914 65.2522 65.4260 65.6573 65.9291 66.0208 66.0791 66.4562 66.8641 66.9136 67.2004 67.4656 67.7342 67.9289 68.3076 68.9363 69.1502 69.5608 69.9432 70.2979 70.9097 71.1631 71.8496 72.4830 72.7351 73.5849 73.6625 73.9089 73.9380 75.0126 75.0921 75.4585 75.7950 76.2905 77.0292 77.1990 77.9451 78.0505 78.5366 78.6058 78.7495 78.8745 79.1857 79.3853 79.6834 79.7740 80.0615 80.3529 80.6519 80.9112 81.3159 81.5188 81.5853 81.7824 81.9682 82.2211 82.4412 82.5397 82.5733 82.7399 83.0724 83.3062 83.7577 83.8277 83.9473 84.2440 84.2724 84.4109 84.7023 84.7836 84.9286 85.3651 85.6234 85.9660 86.0482 86.2436 86.5888 86.6941 87.1218 87.3703 87.8670 87.9008 88.1277 88.3774 88.6413 88.9734 89.3246 89.4110 89.4688 89.7282 90.1807 90.2830 90.5712 90.9912 91.1302 91.5252 92.0209 92.1733 92.2901 92.6386 92.8417 93.0536 93.4073 93.5373 93.7716 93.9663 94.3574 94.6442 94.7869 95.0913 95.2181 95.5798 96.2475 96.4512 96.8067 96.8649 96.9705 97.1484 97.3888 97.5933 97.9590 98.1855 98.4270 98.7564 98.9369 99.4112 99.9451 100.2932 100.5271 100.6429 100.8280 101.1504 101.2927 101.6851 101.9463 102.2420 102.7149 102.8175 103.0876 103.4140 104.0098 104.3720 104.6691 104.9353 105.1818 105.6730 106.0117 106.1019 106.5575 106.6553 106.8997 107.0771 107.3580 107.6357 107.8919 108.1395 108.8622 109.3548 109.8533 109.9514 110.0678 110.6825 111.0075 111.7204 112.0912 112.2199 112.6872 112.7600 112.8322 113.0015 113.5224 113.9636 114.1974 114.3698 114.9192 115.3931 115.5824 116.3377 116.6905 116.7997 116.9098 117.2533 117.3567 117.8856 118.1172 118.4538 118.4700 118.6150 119.0180 119.4494 119.9702 120.4971 120.8484 121.4548 121.9046 122.4654 123.3298 123.7026 124.3682 124.8467 125.2936 125.8181 126.1761 126.1847 126.4090 126.9234 127.0474 127.5759 128.6050 129.5287 129.9236 131.6830 132.0526 132.4358 132.9344 133.1340 133.3544 133.9065 134.3334 135.3415 135.5175 136.1399 136.6706 136.8982 137.2809 137.4119 137.9124 138.2638 139.1884 139.3131 139.6017 140.1547 140.8444 141.2326 141.7980 141.9664 142.3268 142.7466 143.1528 143.3672 143.5479 143.6595 144.1318 144.7864 145.1661 145.8494 146.0753 146.3363 146.5469 146.8144 147.2184 147.7133 147.8112 148.2395 148.4170 148.8573 149.2380 149.3034 150.1549 151.1431 151.5385 151.8962 152.9669 153.3836 153.5613 153.9623 154.4636 155.1193 155.3056 155.4193 156.0568 156.2743 157.0440 158.6807 159.5173 160.8772 162.5271 162.6687 163.7813 165.0394 165.5630 168.0100 168.8445 169.5141 169.7449 171.5648 172.5291 174.9671 175.5997 176.4392 177.8562 179.3923 180.9378 182.1053 182.5833 184.2419 186.0621 186.4338 187.0599 189.6770 190.7617 191.2039 191.6287 192.3985 193.9791 196.2090 197.4061 200.3115 200.5529 202.0208 204.6484 221.4303 221.9805 222.4539 222.8121 223.1050 223.4177 223.5684 223.8760 224.2968 226.5125 227.0602 227.8081 228.5883 229.1139 230.2979 230.4218 232.5122 238.9888 294.7902 295.0504 295.6779 296.9216 297.2872 298.8621 311.2935 312.3602 313.3864 469.6101 612.6280 618.6649 622.7560 630.8263 632.8846 634.1161 634.9596 642.2425 644.5651 651.4384 705.5882 712.7607 716.5504 1194.2379 1202.1209 1202.7848 1206.0512 -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 -0.064417 -0.076554 -0.077396 0.900240 -0.341976 -0.325613 -0.316230 -0.607283 0.074213 0.137559 0.004292 -0.158786 -0.127727 -0.132089 0.084423 -0.068484 -0.133134 -0.113830 0.150274 0.126214 0.147876 0.154142 0.125583 0.141054 0.128806 0.126118 0.120061 0.122664 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 17.0644 17.0766 17.0774 14.0998 8.3420 8.3256 8.3162 8.6073 5.9258 5.8624 5.9957 6.1588 6.1277 6.1321 5.9156 6.0685 6.1331 6.1138 0.8497 0.8738 0.8521 0.8459 0.8744 0.8589 0.8712 0.8739 0.8799 0.8773 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 -0.0644 -0.0766 -0.0774 0.9002 -0.3420 -0.3256 -0.3162 -0.6073 0.0742 0.1376 0.0043 -0.1588 -0.1277 -0.1321 0.0844 -0.0685 -0.1331 -0.1138 0.1503 0.1262 0.1479 0.1541 0.1256 0.1411 0.1288 0.1261 0.1201 0.1227 1.2523 1.2262 1.2389 5.6173 2.1053 2.0567 2.1099 2.0187 3.5974 3.7910 3.9213 3.8844 4.0380 3.9730 3.8837 4.0729 3.8369 3.8398 1.0046 1.0206 1.0027 1.0078 0.9824 0.9993 0.9871 0.9887 0.9925 0.9919 1.2523 1.2262 1.2389 5.6173 2.1053 2.0567 2.1099 2.0187 3.5974 3.7910 3.9213 3.8844 4.0380 3.9730 3.8837 4.0729 3.8369 3.8398 1.0046 1.0206 1.0027 1.0078 0.9824 0.9993 0.9871 0.9887 0.9925 0.9919 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 1.0897 1.0204 1.1552 1.1039 1.1642 1.2268 1.9868 0.9218 0.8452 0.8667 0.9540 1.2909 1.3070 1.8645 1.4137 1.4489 1.0009 1.3922 0.9668 1.3636 0.9814 0.9787 0.9716 0.9821 0.9766 0.9766 0.9805 0.9742 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 -0.017477582 -2410.171232155954 -6.10977 7.54851 1.43875 11.65457 -11.03457 0.62000 2.57748 -3.64692 -1.06944 1.89686 4.82145