Orca 5.0.4 RELEASE 1 2 15s8p3d2f1g 7s3p2d1f 7s4p3d2f1g 4s3p2d1f 0 1 2 3 C H H H 1 2 2 2 12.0107 AuxInfo=1/0/N:1/CRV:1.3/rA:4nC3HHH/rB:s1;s1;s1;/rC:-.0001,.0001,.0001;1.0154,.3462,.0918;-.5071,-.4137,.8551;-.5071,.0663,-.9476; Method DFT(GTOs) Exchange WB97X-V Correlation WB97X-V PostSCFGGA off Hybrid DFT is turned on ScalHFX 0.167000 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 0.833000 Range separation parameter mu (erf(mu*r12)/r12) 0.300000 RI-approximation to the Coulomb term is turned on functions 82 RIJ-COSX (HFX calculated with COS-X)) on IntName CH3_sp_orca HFTyp UHF Charge 0 Mult 2 NEL 9 Dim 147 ENuc 9.6970783735 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 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 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 TolErr 5.000e-07 Smallest eigenvalue 1.866e-04 Time for diagonalization 0.003 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.002 sec Total time needed 0.004 sec 6 1 1 1 12.0107 AuxInfo=1/0/N:1/CRV:1.3/rA:4nC3HHH/rB:s1;s1;s1;/rC:-.0001,.0001,.0001;1.0154,.3462,.0918;-.5071,-.4137,.8551;-.5071,.0663,-.9476; 0 2 SP WB97X-D4 def2-QZVP def2-TZVP/C def2/J TightSCF NoFrozenCore output xyzfile=True scf maxiter 250 output Print[P_Hirshfeld] = 1 maxcore 4800 %pal nprocs 2 12.0107 AuxInfo=1/0/N:1/CRV:1.3/rA:4nC3HHH/rB:s1;s1;s1;/rC:-.0001,.0001,.0001;1.0154,.3462,.0918;-.5071,-.4137,.8551;-.5071,.0663,-.9476; -39.87704274 9.69707837 -49.57412112 -71.68105340 22.10693228 -79.54800559 39.67096285 2.00519473 4.999990151333 3.999999265716 8.999989417049 -4.000079664760 -0.319956318778 -4.320035983538 0.753066 0.5 0.750000 0.003066 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 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -279.8102 -22.3163 -14.5557 -14.5510 -9.1899 2.6959 4.4635 4.4642 5.4711 5.4727 5.7227 8.5219 11.6349 11.7383 11.7431 13.8848 13.8867 19.1550 19.1593 19.2213 19.7493 22.3553 23.2948 23.2957 23.7989 23.8059 23.9059 25.6189 27.8479 27.8505 32.7749 34.3756 34.3788 37.2701 37.2715 48.0318 48.0352 48.5693 50.1475 53.1136 53.1201 53.7007 53.7066 54.4210 55.1403 58.0132 59.9742 59.9840 65.4687 65.4708 67.8023 68.6031 68.7560 68.7588 71.3798 71.3815 73.1385 75.3014 75.3018 76.3129 78.3656 79.4383 79.4514 86.1986 91.2678 91.2731 95.2491 95.2535 97.7517 99.9953 104.9887 104.9905 108.1884 108.2104 113.0127 140.3733 142.3741 142.3924 143.3179 145.3608 145.3676 152.6369 152.6468 153.5049 153.9743 159.0315 159.0474 161.8745 162.5500 164.8478 165.1562 165.1619 167.3682 167.3818 175.7195 176.0944 176.0948 178.3763 184.9152 184.9422 185.0090 185.0225 189.3286 194.9481 194.9659 198.2486 198.2901 203.2756 203.2833 204.8128 206.9278 207.4729 207.4768 208.1838 208.1916 209.6162 218.9684 223.9636 224.7017 225.3467 225.3590 226.6240 226.6261 227.1183 227.1298 229.7894 232.2188 232.2199 240.3542 243.4814 247.9413 250.9976 251.0318 260.6704 260.7212 268.3420 271.7758 271.7868 274.0867 285.0937 304.1340 304.2086 312.2097 312.2592 365.7493 784.2015 4021.2766 UP 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 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -279.5152 -21.1715 -14.2643 -14.2595 0.3056 2.8485 4.5378 4.5385 5.4974 5.4990 6.7885 9.0185 11.8919 11.8966 12.0147 14.3864 14.3883 19.2558 19.2603 19.5340 19.7135 22.9201 23.3942 23.3953 23.8456 23.8528 24.5941 25.7686 27.8648 27.8676 33.1407 34.3857 34.3891 37.4077 37.4091 48.9154 48.9190 49.4247 50.1953 53.3385 53.3452 54.1223 54.1286 55.0335 55.4069 58.1147 60.5023 60.5128 65.6133 65.6155 68.0490 68.9444 68.9735 68.9771 71.3438 71.3455 74.1734 75.3928 75.3929 76.3243 78.3924 79.6652 79.6784 86.9364 91.3807 91.3860 95.9607 95.9651 98.5289 100.6478 105.2625 105.2637 108.4000 108.4197 113.1466 141.2161 142.9381 142.9565 143.7932 146.3219 146.3292 153.3794 153.3896 154.1164 154.6008 160.0344 160.0512 162.3990 162.8220 164.8802 165.3715 165.3764 167.5119 167.5257 176.1415 176.4359 176.4365 178.7088 185.1858 185.2141 186.3853 186.3983 191.0499 195.1224 195.1388 198.4461 198.4870 203.2317 203.2391 204.9555 206.9367 207.7787 207.7817 208.4641 208.4721 209.9972 219.1182 223.9235 224.6585 225.4889 225.4986 226.5965 226.5986 227.1273 227.1415 230.0902 232.2960 232.2974 240.4594 243.8320 247.8818 251.0825 251.1158 260.6730 260.7227 268.4430 272.2630 272.2743 274.8449 285.2536 304.3570 304.4343 312.3238 312.3710 366.2139 784.8359 4021.4041 DOWN 0.0000000 1.0000000 0 1 2 3 C H H H -0.185698 0.061901 0.061931 0.061865 1.141214 -0.047076 -0.047059 -0.047079 0 1 2 3 C H H H 0.417297 -0.139100 -0.139136 -0.139061 0.743129 0.085624 0.085637 0.085610 0 1 2 3 C H H H 6.1857 0.9381 0.9381 0.9381 6.0000 1.0000 1.0000 1.0000 -0.1857 0.0619 0.0619 0.0619 3.8770 1.0124 1.0125 1.0125 2.9704 1.0081 1.0081 1.0081 0.9066 0.0043 0.0043 0.0043 0.9901 0.9901 0.9902 0 1 0 2 0 3 -0.001058108 -39.878100851261 0.00109 -0.00082 0.00027 -0.00106 0.00056 -0.00050 -0.00070 0.00056 -0.00013 0.00058 0.00148