Orca 5.0.4 RELEASE 1 2 3 20s14p4d2f1g 15s8p3d2f1g 7s3p2d1f 9s6p4d2f1g 7s4p3d2f1g 4s3p2d1f 0 1 2 3 4 5 6 P C P H H H H 1 2 1 3 3 3 3 73.95822199999999 AuxInfo=1/0/N:2,1,3/E:(2,3)/CRV:1.2/rA:7nPC2PHHHH/rB:s1;s2;s1;s1;s3;s3;/rC:1.5905,.0826,.2025;.0001,-.0004,-.0007;-1.5905,-.0825,-.2023;2.4293,-.6913,-.6145;2.1124,.9279,1.194;-2.2157,.7976,-1.0993;-2.3265,-1.0343,.5205; Method DFT(GTOs) Exchange B88 XAlpha 0.666667 XBeta 0.004200 Correlation LYP LDAOpt VWN-5 PostSCFGGA off Hybrid DFT is turned on ScalHFX 0.690000 ScalDFX 0.310000 ScalDFC 0.540000 ScalLDAC 0.540000 Perturbative correction 1.000000 Density functional embedding theory OFF NL short-range parameter 12.000000 RI-approximation to the Coulomb term is turned on functions 195 RIJ-COSX (HFX calculated with COS-X)) on IntName CH4P2_sp_orca HFTyp RHF Charge 2 Mult 1 NEL 38 Dim 317 ENuc 132.5551330156 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 0 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 8.367e-05 Time for diagonalization 0.018 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.011 sec Total time needed 0.030 sec 15 6 15 1 1 1 1 73.95822199999999 AuxInfo=1/0/N:2,1,3/E:(2,3)/CRV:1.2/rA:7nPC2PHHHH/rB:s1;s2;s1;s1;s3;s3;/rC:1.5905,.0826,.2025;.0001,-.0004,-.0007;-1.5905,-.0825,-.2023;2.4293,-.6913,-.6145;2.1124,.9279,1.194;-2.2157,.7976,-1.0993;-2.3265,-1.0343,.5205; 2 1 SP DSD-BLYP D3BJ def2-QZVPP def2-QZVPP/C def2/J TightSCF output xyzfile=True scf maxiter 250 output Print[P_Hirshfeld] = 1 maxcore 4800 %pal nprocs 8 73.95822199999999 AuxInfo=1/0/N:2,1,3/E:(2,3)/CRV:1.2/rA:7nPC2PHHHH/rB:s1;s2;s1;s1;s3;s3;/rC:1.5905,.0826,.2025;.0001,-.0004,-.0007;-1.5905,-.0825,-.2023;2.4293,-.6913,-.6145;2.1124,.9279,1.194;-2.2157,.7976,-1.0993;-2.3265,-1.0343,.5205; -721.67549378 132.55513302 -854.23062680 -1241.80915431 387.57852752 -1442.63470055 720.95920677 2.00099352 18.999999473833 18.999999473833 37.999998947665 -15.912211444964 -0.792357964717 -16.704569409681 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 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 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 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 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 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 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 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 -2159.3143 -2159.3138 -308.0254 -207.8574 -207.8570 -153.4521 -153.4517 -153.3629 -153.3624 -153.3481 -153.3477 -37.2128 -34.2599 -29.6980 -26.8464 -26.3427 -26.3419 -21.5983 -21.5979 -12.2356 -12.2346 -8.8024 -8.4394 -7.9270 -6.5058 -5.9039 -5.5081 -5.5073 -5.4030 -4.6188 -4.6185 -4.5885 -3.5252 -3.4641 -2.2675 -2.2669 -2.1303 -2.1300 -0.9385 -0.3437 -0.1843 1.2222 1.2227 1.2558 1.5942 2.8069 2.8077 3.4632 3.7704 3.9357 3.9368 5.0757 6.0697 7.1045 8.5936 8.5946 9.0005 9.0012 10.6217 11.3846 11.4008 11.9309 11.9329 12.2859 12.4969 12.5074 13.9269 14.8370 14.8381 14.9849 15.3024 15.3036 15.6106 15.6787 16.6182 17.2376 17.2383 17.5696 18.5498 18.7704 18.7714 20.3542 20.3555 20.3899 20.5507 20.8513 20.8527 21.2540 21.2544 21.3301 22.1162 24.4771 24.7217 25.0663 26.0256 26.0264 27.3059 28.4848 28.4865 28.7797 31.6278 31.6292 32.1216 34.7891 35.8364 35.8375 38.5900 40.6477 40.6501 40.9687 41.4346 43.1655 44.3486 46.4022 47.3929 47.5313 47.5746 47.5964 47.5973 48.8641 48.8667 50.2590 50.5274 50.6311 51.1233 51.1278 52.0130 52.3073 54.4558 54.5378 54.5382 55.6737 55.6752 56.7354 57.7052 58.1740 58.2361 58.5944 58.5968 59.3193 59.3206 59.5069 59.7821 60.3479 63.0145 63.0150 63.0514 63.2550 63.2560 63.5344 64.6311 65.2459 65.7709 65.7721 65.8489 68.2295 68.2308 68.8685 68.8704 68.9853 69.1539 69.6593 69.8747 70.2910 70.7214 70.7230 71.2334 74.6919 74.6934 74.9479 76.1274 76.1284 78.3926 78.5606 81.1750 81.3934 81.3957 83.0183 83.0221 84.1157 84.2383 84.2399 85.3368 87.1115 89.2736 89.5301 90.2498 90.2533 90.6898 91.0597 94.5479 94.5509 94.6053 95.6221 97.7083 97.7094 102.0791 106.5122 109.5839 109.5872 111.4031 122.7056 122.7091 124.2136 124.2874 127.4376 131.5104 131.5199 142.0777 142.4149 146.4053 146.4115 148.6282 150.0974 150.9524 151.6095 151.6116 151.6454 152.1695 152.1711 152.9063 153.9084 156.1850 156.1861 156.3501 158.2851 158.2863 158.4873 159.1359 161.7183 162.1757 162.3572 163.4964 163.5006 164.6315 164.8481 166.4164 166.9047 167.2056 167.2062 169.4919 170.4376 172.0274 172.0302 172.4363 173.0628 174.5998 174.6040 174.6469 178.3307 178.6287 178.6294 182.0203 183.6909 187.2272 187.2288 192.5921 193.5119 194.2884 194.2930 195.5855 196.0754 201.3516 201.9929 204.1732 204.1753 207.6193 207.6230 208.9158 209.0710 210.4298 210.4309 210.6244 211.1767 211.1831 211.7201 212.0114 212.4079 212.4113 217.5789 217.6082 217.9151 217.9205 220.8657 225.4218 225.4242 227.1031 227.4396 227.7299 228.3692 228.4081 229.3692 233.5626 233.5668 236.5688 237.1982 237.1987 238.9186 255.6553 267.9717 267.9723 270.2904 270.9060 480.2015 480.2042 513.3098 513.3252 518.1103 523.9832 561.4713 565.8789 762.4977 1938.9944 1943.1863 4023.5253 10450.3989 10457.2792 2.0000000 0 1 2 3 4 5 6 P C P H H H H 0.579121 -0.080558 0.578472 0.229948 0.231318 0.231085 0.230613 0 1 2 3 4 5 6 P C P H H H H 1.233294 -0.324992 1.233268 -0.035411 -0.035375 -0.035382 -0.035402 0 1 2 3 4 5 6 P C P H H H H 14.4209 6.0806 14.4215 0.7701 0.7687 0.7689 0.7694 15.0000 6.0000 15.0000 1.0000 1.0000 1.0000 1.0000 0.5791 -0.0806 0.5785 0.2299 0.2313 0.2311 0.2306 3.8554 3.8572 3.8557 0.9488 0.9482 0.9484 0.9485 3.8554 3.8572 3.8557 0.9488 0.9482 0.9484 0.9485 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 1.9008 0.1288 0.8955 0.8950 1.9011 0.8953 0.8953 0 1 0 2 0 3 0 4 1 2 2 5 2 6 -721.907755665 -0.004988520 -721.912744184617 -0.00046 0.00044 -0.00001 -0.00013 0.00024 0.00011 0.00047 0.00015 0.00062 0.00063 0.00161