Orca 5.0.3 RELEASE 1 2 3 19s6p3d2f 19s6p3d2f 6s3p2d 5s4p3d2f 5s4p3d2f 4s3p2d 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 C N C C N C C C C C C C C C C N N C C H H H H H H H H H H H H H H H H H H H H 1 2 1 1 2 1 1 1 1 1 1 1 1 1 1 2 2 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 236.18729999999994 AuxInfo=1/0/N:1,3,18,19,8,13,7,14,9,12,6,15,10,11,4,2,17,5,16/E:(1,2,3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(16,17)(18,19)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3/rA:39CNCCNC3C3C3C3C3C3C3C3C3C3NNCCHHHHHHHHHHHHHHHHHHHH/rB:s1;s2;s2;s4;s5;s6;s7;s8;s5s9;s10;s11;s12;s13;s14;s4s11s15;s4;s17;s17;s1;s1;s1;s3;s3;s3;s6;s7;s8;s9;s12;s13;s14;s15;s18;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Method Hartree-Fock(GTOs) IntName 1-bipy-chelate_sp_orca HFTyp RHF Charge 2 Mult 1 NEL 136 Dim 1334 ENuc 1571.0872381451 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-05 Converg. threshold II (energy diff.) 1.000e-08 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 on SOSCFMaxIt 150 SOSCFStart 0.003300 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 250 SCFMode Direct Integral package SHARK and LIBINT hybrid scheme DirectResetFreq 20 Thresh 2.500e-11 Eh TCut 2.500e-12 Eh ConvCheckMode Total+1el-Energy ConvForced 1 TolE 1.000e-08 Eh 1-El. energy change 1.000e-05 Eh TolG 1.000e-05 TolX 1.000e-05 TolErr 5.000e-07 Smallest eigenvalue 5.683e-08 Time for diagonalization 0.261 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.211 sec Total time needed 0.506 sec 6 7 6 6 7 6 6 6 6 6 6 6 6 6 6 7 7 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 236.18729999999994 AuxInfo=1/0/N:1,3,18,19,8,13,7,14,9,12,6,15,10,11,4,2,17,5,16/E:(1,2,3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(16,17)(18,19)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3/rA:39CNCCNC3C3C3C3C3C3C3C3C3C3NNCCHHHHHHHHHHHHHHHHHHHH/rB:s1;s2;s2;s4;s5;s6;s7;s8;s5s9;s10;s11;s12;s13;s14;s4s11s15;s4;s17;s17;s1;s1;s1;s3;s3;s3;s6;s7;s8;s9;s12;s13;s14;s15;s18;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 2 1 SP DLPNO-CCSD(T) aug-cc-pVTZ aug-cc-pVTZ/C TightSCF CPCM(Acetonitrile) cpcm surfacetype vdw_gaussian output xyzfile=True scf maxiter 250 output Print[P_Hirshfeld] = 1 maxcore 3000 %pal nprocs 16 236.18729999999994 AuxInfo=1/0/N:1,3,18,19,8,13,7,14,9,12,6,15,10,11,4,2,17,5,16/E:(1,2,3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(16,17)(18,19)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3/rA:39CNCCNC3C3C3C3C3C3C3C3C3C3NNCCHHHHHHHHHHHHHHHHHHHH/rB:s1;s2;s2;s4;s5;s6;s7;s8;s5s9;s10;s11;s12;s13;s14;s4s11s15;s4;s17;s17;s1;s1;s1;s3;s3;s3;s6;s7;s8;s9;s12;s13;s14;s15;s18;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Epsilon 36.6000 Refrac 1.3440 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM C N H 2.0400 1.8600 1.3200 Calculating surface done! ( 0.0s) GEPOL surface points 1939 GEPOL Volume 2104.5372 GEPOL Surface-area 1032.5099 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.3s) Overall time for CPCM initialization 0.3s -797.42767746 1571.08723815 -2368.51491560 -4162.65011861 1794.13520300 -0.25116105 -1593.92393297 796.49625551 2.00116940 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 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1187 1188 1189 1190 1191 1192 1193 1194 1195 1196 1197 1198 1199 1200 1201 1202 1203 1204 1205 1206 1207 1208 1209 1210 1211 1212 1213 1214 1215 1216 1217 1218 1219 1220 1221 1222 1223 1224 1225 1226 1227 1228 1229 1230 1231 1232 1233 1234 1235 1236 1237 1238 1239 1240 1241 1242 1243 1244 1245 1246 1247 1248 1249 1250 1251 1252 1253 1254 1255 1256 1257 1258 1259 1260 1261 1262 1263 1264 1265 1266 1267 1268 1269 1270 1271 1272 1273 1274 1275 1276 1277 1278 1279 1280 1281 1282 1283 1284 1285 1286 1287 1288 1289 1290 1291 1292 1293 1294 1295 1296 1297 1298 1299 1300 1301 1302 1303 1304 1305 1306 1307 1308 1309 1310 1311 1312 1313 1314 1315 1316 1317 1318 1319 1320 1321 1322 1323 1324 1325 1326 1327 1328 1329 1330 1331 1332 1333 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 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1.0302 0.8562 0.9557 0.8896 0.8543 1.0577 0 1 0 3 0 19 0 20 0 21 1 2 1 3 1 5 1 9 1 10 1 14 2 3 2 14 2 22 2 23 2 24 3 4 3 5 3 6 3 8 3 11 3 13 3 14 3 15 3 16 3 17 3 18 3 21 3 24 3 25 3 26 3 27 3 28 3 29 3 30 3 31 3 32 3 34 3 37 4 5 4 6 4 7 4 8 4 9 4 10 4 15 4 25 4 30 5 6 5 7 5 8 5 9 5 10 5 14 5 16 5 17 5 25 5 27 6 7 6 8 6 9 6 10 6 25 6 26 6 27 7 8 7 9 7 26 8 9 8 10 8 11 8 27 8 28 9 10 9 11 9 13 9 14 9 15 9 26 9 27 9 30 10 11 10 12 10 13 10 14 10 15 10 16 10 27 10 30 10 31 11 12 11 13 11 14 11 15 11 29 11 30 12 13 12 14 12 15 12 31 13 14 13 15 13 30 13 31 13 32 14 15 14 16 14 30 14 32 15 27 15 32 16 17 16 18 17 33 17 34 17 35 18 36 18 37 18 38 -797.427677392 -800.762864069 0.011378204 DLPNO BASED -0.159983512 -3.495170189 -800.762864069 -800.922847581 -800.922847581138 -10.97885 12.75240 1.77355 -0.77854 0.92119 0.14265 2.14776 -2.50805 -0.36029 1.81539 4.61435