Orca 5.0.2 RELEASE 1 2 3 11s6p2d1f 11s6p2d1f 5s2p1d 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 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 O O C C C C C C 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 H H H H H H H H H H H 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 236.1806999999999 AuxInfo=1/0/N:19,10,11,9,15,18,5,12,6,4,8,13,16,7,3,14,17,2,1/E:(2,3)/CRV:8.3,12.3,13.3,16.3,17.3,18.1/rA:49nOO1CCCCCCCCCC3C3C3CC3C3CCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s4;s5;s6;s3;s3;s7;s7;s8;s12;s13;s14;s14;s1s2s16;s1;s18;s3;s4;s4;s5;s5;s6;s6;s7;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s13;s15;s15;s15;s16;s18;s18;s19;s19;s19;/rC:3.8867,-1.0035,-.3117;3.5375,-2.9083,.8084;-3.2318,-.2292,-.6794;-2.8233,.8678,.309;-2.3909,2.1683,-.3573;-1.94,3.2204,.6482;-1.363,4.4933,.0274;-3.22,-1.6078,-.0216;-4.6097,.047,-1.2723;-2.3949,5.2466,-.8044;-.7889,5.4012,1.1092;-1.8899,-2.183,.3425;-.6927,-1.6951,-.0017;.5935,-2.2801,.3694;.5776,-3.5474,1.1621;1.6953,-1.6075,-.0328;3.0975,-1.9442,.215;5.3092,-1.1419,-.1875;5.8896,-2.066,-1.2333;-2.5115,-.2357,-1.5063;-2.0019,.5153,.9394;-3.6612,1.0599,.9894;-3.2059,2.5607,-.9713;-1.5656,1.9547,-1.0465;-2.7792,3.4891,1.3012;-1.181,2.775,1.301;-.5416,4.1977,-.6367;-3.7161,-2.3352,-.6767;-3.8416,-1.5869,.8818;-5.3813,.0143,-.4992;-4.6589,1.0293,-1.7436;-4.8712,-.692,-2.0317;-3.2516,5.5393,-.1915;-2.7732,4.65,-1.6354;-1.9691,6.1575,-1.2294;-1.5695,5.7307,1.7996;-.0245,4.8894,1.6971;-.331,6.2949,.6812;-1.9418,-3.0934,.9318;-.6347,-.785,-.5904;.0566,-3.3903,2.1082;1.5657,-3.9312,1.3805;.0232,-4.319,.6255;1.5437,-.6972,-.6014;5.5738,-1.4658,.82;5.6938,-.132,-.3204;5.6375,-1.7333,-2.2403;6.9764,-2.0605,-1.1452;5.5529,-3.0948,-1.1125; 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 1261 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 148 Dim 1009 ENuc 1406.2651298474 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 2.065e-05 Time for diagonalization 0.358 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.333 sec Total time needed 0.704 sec 8 8 6 6 6 6 6 6 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 1 1 1 1 1 1 1 1 1 1 1 236.1806999999999 AuxInfo=1/0/N:19,10,11,9,15,18,5,12,6,4,8,13,16,7,3,14,17,2,1/E:(2,3)/CRV:8.3,12.3,13.3,16.3,17.3,18.1/rA:49nOO1CCCCCCCCCC3C3C3CC3C3CCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s4;s5;s6;s3;s3;s7;s7;s8;s12;s13;s14;s14;s1s2s16;s1;s18;s3;s4;s4;s5;s5;s6;s6;s7;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s13;s15;s15;s15;s16;s18;s18;s19;s19;s19;/rC:3.8867,-1.0035,-.3117;3.5375,-2.9083,.8084;-3.2318,-.2292,-.6794;-2.8233,.8678,.309;-2.3909,2.1683,-.3573;-1.94,3.2204,.6482;-1.363,4.4933,.0274;-3.22,-1.6078,-.0216;-4.6097,.047,-1.2723;-2.3949,5.2466,-.8044;-.7889,5.4012,1.1092;-1.8899,-2.183,.3425;-.6927,-1.6951,-.0017;.5935,-2.2801,.3694;.5776,-3.5474,1.1621;1.6953,-1.6075,-.0328;3.0975,-1.9442,.215;5.3092,-1.1419,-.1875;5.8896,-2.066,-1.2333;-2.5115,-.2357,-1.5063;-2.0019,.5153,.9394;-3.6612,1.0599,.9894;-3.2059,2.5607,-.9713;-1.5656,1.9547,-1.0465;-2.7792,3.4891,1.3012;-1.181,2.775,1.301;-.5416,4.1977,-.6367;-3.7161,-2.3352,-.6767;-3.8416,-1.5869,.8818;-5.3813,.0143,-.4992;-4.6589,1.0293,-1.7436;-4.8712,-.692,-2.0317;-3.2516,5.5393,-.1915;-2.7732,4.65,-1.6354;-1.9691,6.1575,-1.2294;-1.5695,5.7307,1.7996;-.0245,4.8894,1.6971;-.331,6.2949,.6812;-1.9418,-3.0934,.9318;-.6347,-.785,-.5904;.0566,-3.3903,2.1082;1.5657,-3.9312,1.3805;.0232,-4.319,.6255;1.5437,-.6972,-.6014;5.5738,-1.4658,.82;5.6938,-.132,-.3204;5.6375,-1.7333,-2.2403;6.9764,-2.0605,-1.1452;5.5529,-3.0948,-1.1125; 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" 236.1806999999999 AuxInfo=1/0/N:19,10,11,9,15,18,5,12,6,4,8,13,16,7,3,14,17,2,1/E:(2,3)/CRV:8.3,12.3,13.3,16.3,17.3,18.1/rA:49nOO1CCCCCCCCCC3C3C3CC3C3CCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s4;s5;s6;s3;s3;s7;s7;s8;s12;s13;s14;s14;s1s2s16;s1;s18;s3;s4;s4;s5;s5;s6;s6;s7;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s13;s15;s15;s15;s16;s18;s18;s19;s19;s19;/rC:3.8867,-1.0035,-.3117;3.5375,-2.9083,.8084;-3.2318,-.2292,-.6794;-2.8233,.8678,.309;-2.3909,2.1683,-.3573;-1.94,3.2204,.6482;-1.363,4.4933,.0274;-3.22,-1.6078,-.0216;-4.6097,.047,-1.2723;-2.3949,5.2466,-.8044;-.7889,5.4012,1.1092;-1.8899,-2.183,.3425;-.6927,-1.6951,-.0017;.5935,-2.2801,.3694;.5776,-3.5474,1.1621;1.6953,-1.6075,-.0328;3.0975,-1.9442,.215;5.3092,-1.1419,-.1875;5.8896,-2.066,-1.2333;-2.5115,-.2357,-1.5063;-2.0019,.5153,.9394;-3.6612,1.0599,.9894;-3.2059,2.5607,-.9713;-1.5656,1.9547,-1.0465;-2.7792,3.4891,1.3012;-1.181,2.775,1.301;-.5416,4.1977,-.6367;-3.7161,-2.3352,-.6767;-3.8416,-1.5869,.8818;-5.3813,.0143,-.4992;-4.6589,1.0293,-1.7436;-4.8712,-.692,-2.0317;-3.2516,5.5393,-.1915;-2.7732,4.65,-1.6354;-1.9691,6.1575,-1.2294;-1.5695,5.7307,1.7996;-.0245,4.8894,1.6971;-.331,6.2949,.6812;-1.9418,-3.0934,.9318;-.6347,-.785,-.5904;.0566,-3.3903,2.1082;1.5657,-3.9312,1.3805;.0232,-4.319,.6255;1.5437,-.6972,-.6014;5.5738,-1.4658,.82;5.6938,-.132,-.3204;5.6375,-1.7333,-2.2403;6.9764,-2.0605,-1.1452;5.5529,-3.0948,-1.1125; Epsilon 78.3550 Refrac 1.3328 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM O C H 1.5200 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 2960 GEPOL Volume 2118.3146 GEPOL Surface-area 1304.7286 Calculating surface distance matrix done! ( 0.2s) Performing Cholesky decomposition & store done! ( 0.6s) Overall time for CPCM initialization 0.8s -816.41361337 1406.26512985 -2222.67874322 -3897.91771615 1675.23897293 -0.02041939 -1628.86438180 812.45076843 2.00487764 73.999864830011 73.999864830011 147.999729660022 -82.315986162865 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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718 719 720 721 722 723 724 725 726 727 728 729 730 731 732 733 734 735 736 737 738 739 740 741 742 743 744 745 746 747 748 749 750 751 752 753 754 755 756 757 758 759 760 761 762 763 764 765 766 767 768 769 770 771 772 773 774 775 776 777 778 779 780 781 782 783 784 785 786 787 788 789 790 791 792 793 794 795 796 797 798 799 800 801 802 803 804 805 806 807 808 809 810 811 812 813 814 815 816 817 818 819 820 821 822 823 824 825 826 827 828 829 830 831 832 833 834 835 836 837 838 839 840 841 842 843 844 845 846 847 848 849 850 851 852 853 854 855 856 857 858 859 860 861 862 863 864 865 866 867 868 869 870 871 872 873 874 875 876 877 878 879 880 881 882 883 884 885 886 887 888 889 890 891 892 893 894 895 896 897 898 899 900 901 902 903 904 905 906 907 908 909 910 911 912 913 914 915 916 917 918 919 920 921 922 923 924 925 926 927 928 929 930 931 932 933 934 935 936 937 938 939 940 941 942 943 944 945 946 947 948 949 950 951 952 953 954 955 956 957 958 959 960 961 962 963 964 965 966 967 968 969 970 971 972 973 974 975 976 977 978 979 980 981 982 983 984 985 986 987 988 989 990 991 992 993 994 995 996 997 998 999 1000 1001 1002 1003 1004 1005 1006 1007 1008 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 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 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89.4285 89.6810 89.8546 89.8794 89.9350 90.1541 90.3123 90.5157 90.6935 90.8005 90.8988 91.0716 91.3863 91.5502 91.6490 91.8810 91.9897 92.1684 92.3507 92.4832 92.5608 92.7349 92.9066 92.9723 93.1566 93.2143 93.4910 93.7189 93.7228 93.9132 94.1575 94.3820 94.4987 94.5325 94.7426 94.9028 95.1737 95.3333 95.5120 95.6501 95.7659 95.8552 95.9501 96.3199 96.4929 96.5625 96.9977 97.0437 97.2237 97.2948 97.3886 97.4960 97.7581 97.8871 97.9846 98.2386 98.6738 98.7265 98.8554 99.0546 99.2208 99.3352 99.4112 99.4905 99.5886 99.8185 100.0190 100.1374 100.2492 100.4985 100.5171 100.6118 100.7824 100.9467 101.2179 101.4942 101.7620 101.9118 102.0290 102.2007 102.3320 102.3649 102.4614 102.6154 102.7688 102.9666 103.3522 103.6274 103.8660 103.9680 104.0402 104.1648 104.3597 104.6221 104.7701 104.9167 105.1843 105.4323 105.4891 105.6791 106.1055 106.1604 106.5394 106.7919 106.9316 107.1717 107.2482 107.4639 107.5427 107.8195 108.0374 108.1002 108.2403 108.3364 108.3975 108.5952 108.6278 108.8908 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