Orca 5.0.4 RELEASE 1 2 15s8p3d2f1g 7s3p2d1f 7s4p3d2f1g 4s3p2d1f 0 1 2 3 4 5 C C H H H H 1 1 2 2 2 2 24.0214 AuxInfo=1/0/N:1,2/CRV:1.2/rA:6nC2CHHHH/rB:s1;s1;s2;s2;s2;/rC:.6989,-.0088,.0139;-.5953,.0064,-.0102;1.8156,-.0173,.0294;-1.0525,.0038,1.052;-.9808,.9543,-.5532;-1.0169,-.913,-.5729; 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 142 RIJ-COSX (HFX calculated with COS-X)) on IntName C2H4_sp_orca HFTyp RHF Charge 2 Mult 1 NEL 14 Dim 234 ENuc 33.1794587921 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 5.918e-05 Time for diagonalization 0.006 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.004 sec Total time needed 0.011 sec 6 6 1 1 1 1 24.0214 AuxInfo=1/0/N:1,2/CRV:1.2/rA:6nC2CHHHH/rB:s1;s1;s2;s2;s2;/rC:.6989,-.0088,.0139;-.5953,.0064,-.0102;1.8156,-.0173,.0294;-1.0525,.0038,1.052;-.9808,.9543,-.5532;-1.0169,-.913,-.5729; 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 24.0214 AuxInfo=1/0/N:1,2/CRV:1.2/rA:6nC2CHHHH/rB:s1;s1;s2;s2;s2;/rC:.6989,-.0088,.0139;-.5953,.0064,-.0102;1.8156,-.0173,.0294;-1.0525,.0038,1.052;-.9808,.9543,-.5532;-1.0169,-.913,-.5729; -77.29946444 33.17945879 -110.47892323 -159.53153246 49.05260922 -154.39030470 77.09084026 2.00270621 6.999999056136 6.999999056136 13.999998112271 -3.432825175874 -0.235768410568 -3.668593586442 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 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 -317.1295 -311.0147 -43.6211 -36.1273 -32.0349 -29.9446 -29.9260 -16.9529 -16.9291 -9.6137 -8.9235 -7.8128 -7.7764 -6.7336 -6.2550 -6.2296 -5.2712 -4.4839 -4.4796 -1.8429 -1.2936 -1.2904 -0.3185 -0.2470 -0.2313 -0.0274 2.3548 2.5572 2.6138 3.4418 6.9092 6.9623 7.2121 7.2774 7.3530 8.0398 9.5456 9.5560 10.7321 11.7207 11.7910 12.6974 15.4419 15.6578 15.7622 15.8860 16.0088 16.7909 17.9162 17.9255 18.6832 21.6862 23.3959 23.4554 23.8452 26.6014 26.6165 29.8982 31.6629 33.7687 33.8027 36.4669 36.6352 36.7108 38.0597 38.4015 38.4271 39.8484 41.2783 41.3014 43.5138 43.5222 43.6265 44.7571 44.8195 46.6748 47.6066 48.0979 48.1054 49.3360 50.1462 50.1689 53.9932 55.1337 55.2022 56.8570 56.9140 57.0540 58.6131 59.3506 59.4035 61.7351 61.7463 64.1545 64.1752 64.6028 65.6004 69.1171 69.2017 69.2854 71.1101 71.2858 73.0495 73.0664 73.7592 76.6060 76.6636 80.8098 81.1645 81.3424 84.6881 84.7801 86.6865 90.9248 91.5247 91.6029 99.7556 99.9114 103.9636 104.0591 107.3767 117.3582 117.3722 120.6154 124.1312 124.7285 124.8269 124.9069 132.7732 132.8199 136.2466 136.7224 136.9406 138.5299 139.0225 139.0957 144.1218 144.1414 145.8800 146.1452 146.7982 146.8587 148.3545 148.4185 148.8909 149.9439 150.2057 150.4352 150.5614 152.3226 153.3428 153.4146 153.4924 154.2932 157.8969 159.7023 159.7551 159.8741 163.7351 163.8856 164.9498 168.9585 170.1331 170.2792 173.6670 173.7030 173.9055 179.3510 180.2482 180.8482 182.5573 185.6027 185.6115 186.5845 189.5859 189.6328 193.3793 194.4872 194.8375 195.4622 196.4417 196.6301 197.9335 198.0130 199.1579 203.0178 203.1896 203.3450 203.8486 204.0550 208.1186 208.8412 208.9606 211.1297 211.1459 214.4803 214.6359 214.8611 216.8895 217.0400 218.8636 220.5490 221.6158 221.8219 224.9747 226.8891 226.9864 229.3368 229.7922 235.8669 236.2408 243.3179 243.8566 246.4753 246.5440 249.6828 249.8827 252.0718 253.9342 259.4699 259.7776 262.6555 265.9308 281.2237 281.3823 283.4796 313.6249 313.7829 327.5770 338.0569 779.0665 804.2782 4039.3005 4068.6897 2.0000000 0 1 2 3 4 5 C C H H H H 0.652999 -0.084284 0.382385 0.350739 0.349254 0.348907 0 1 2 3 4 5 C C H H H H 1.028699 0.428841 0.070958 0.156202 0.158118 0.157182 0 1 2 3 4 5 C C H H H H 5.3470 6.0843 0.6176 0.6493 0.6507 0.6511 6.0000 6.0000 1.0000 1.0000 1.0000 1.0000 0.6530 -0.0843 0.3824 0.3507 0.3493 0.3489 2.9131 3.8063 0.8493 0.8913 0.8927 0.8928 2.9131 3.8063 0.8493 0.8913 0.8927 0.8928 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 1.6281 0.8330 0.1477 0.1534 0.1509 0.7242 0.7195 0.7222 0 1 0 2 0 3 0 4 0 5 1 3 1 4 1 5 -77.452983493 -0.001291761 -77.454275254249 -1.15828 1.53353 0.37525 0.02604 -0.02395 0.00209 -0.04196 0.03816 -0.00380 0.37527 0.95387