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 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 S S O O O O O O O O O N N N N N 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 1 1 2 2 2 2 2 2 2 2 2 3 3 3 3 3 4 4 4 4 4 4 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 5 5 482.3399999999998 AuxInfo=1/0/N:32,33,28,25,22,23,20,31,19,18,21,17,29,30,24,27,26,12,15,16,14,13,8,9,6,7,3,4,10,11,5,2,1/E:(1,2)(13,14)(19,20)(25,26)(27,28)(29,30)/CRV:5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,19.2,20.2,23.1,24.1,25.1,26.1,27.1,28.1/rA:54SSO1O1OO1O1O1O1OONNNN2N2C3C3CC3C3C3C3C3CC3C3CC3C3C3CCHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s1;;s2;s2;;;;;s2;s1;;;;s1;;s12s18;s17s18;s17;s18;s21s22;s5s8s21;s2;s9s13s14;s14s15s16;s5;s10s15;s11s16;s29s30;s10;s11;s19;s19;s20;s22;s23;s12;s13;s25;s25;s25;s28;s28;s28;s31;s32;s32;s32;s33;s33;s33;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 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 1852 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 262 Dim 1339 ENuc 4134.4338961838 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 4.672e-06 Time for diagonalization 13.853 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 3.454 sec Total time needed 17.313 sec 16 16 8 8 8 8 8 8 8 8 8 7 7 7 7 7 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 1 482.3399999999998 AuxInfo=1/0/N:32,33,28,25,22,23,20,31,19,18,21,17,29,30,24,27,26,12,15,16,14,13,8,9,6,7,3,4,10,11,5,2,1/E:(1,2)(13,14)(19,20)(25,26)(27,28)(29,30)/CRV:5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,19.2,20.2,23.1,24.1,25.1,26.1,27.1,28.1/rA:54SSO1O1OO1O1O1O1OONNNN2N2C3C3CC3C3C3C3C3CC3C3CC3C3C3CCHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s1;;s2;s2;;;;;s2;s1;;;;s1;;s12s18;s17s18;s17;s18;s21s22;s5s8s21;s2;s9s13s14;s14s15s16;s5;s10s15;s11s16;s29s30;s10;s11;s19;s19;s20;s22;s23;s12;s13;s25;s25;s25;s28;s28;s28;s31;s32;s32;s32;s33;s33;s33;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 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 8 482.3399999999998 AuxInfo=1/0/N:32,33,28,25,22,23,20,31,19,18,21,17,29,30,24,27,26,12,15,16,14,13,8,9,6,7,3,4,10,11,5,2,1/E:(1,2)(13,14)(19,20)(25,26)(27,28)(29,30)/CRV:5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,19.2,20.2,23.1,24.1,25.1,26.1,27.1,28.1/rA:54SSO1O1OO1O1O1O1OONNNN2N2C3C3CC3C3C3C3C3CC3C3CC3C3C3CCHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s1;;s2;s2;;;;;s2;s1;;;;s1;;s12s18;s17s18;s17;s18;s21s22;s5s8s21;s2;s9s13s14;s14s15s16;s5;s10s15;s11s16;s29s30;s10;s11;s19;s19;s20;s22;s23;s12;s13;s25;s25;s25;s28;s28;s28;s31;s32;s32;s32;s33;s33;s33;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; -2407.83890857 4134.43389618 -6542.27280476 -11531.49742192 4989.22461717 -4807.53298463 2399.69407605 2.00339411 131.000102567162 131.000102567162 262.000205134323 -185.885851463980 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 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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 1009 1010 1011 1012 1013 1014 1015 1016 1017 1018 1019 1020 1021 1022 1023 1024 1025 1026 1027 1028 1029 1030 1031 1032 1033 1034 1035 1036 1037 1038 1039 1040 1041 1042 1043 1044 1045 1046 1047 1048 1049 1050 1051 1052 1053 1054 1055 1056 1057 1058 1059 1060 1061 1062 1063 1064 1065 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