Orca 5.0.4 RELEASE 1 2 22s7p4d3f2g 7s4p3d2f 6s5p4d3f2g 5s4p3d2f 0 1 2 C H H 1 2 2 12.0107 AuxInfo=1/0/N:1/CRV:1.2/rA:3nC2HH/rB:s1;s1;/rC:-.0214,-.0155,.0551;1.0578,-.0018,.0065;-.8029,.1859,-.6631; Method Hartree-Fock(GTOs) IntName CH2_T_sp_orca HFTyp UHF Charge 0 Mult 3 NEL 8 Dim 172 ENuc 6.1442836676 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 1 TolE 1.000e-08 Eh 1-El. energy change 1.000e-05 Eh TolErr 5.000e-07 Smallest eigenvalue 4.241e-05 Time for diagonalization 0.004 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 0.007 sec 6 1 1 12.0107 AuxInfo=1/0/N:1/CRV:1.2/rA:3nC2HH/rB:s1;s1;/rC:-.0214,-.0155,.0551;1.0578,-.0018,.0065;-.8029,.1859,-.6631; 0 3 SP CCSD(T) aug-cc-pVQZ def2-TZVP/C def2/J TightSCF NoFrozenCore output xyzfile=True scf maxiter 250 output Print[P_Hirshfeld] = 1 maxcore 4800 %pal nprocs 4 0.23912 -0.15974 0.07939 0.17275 -0.11540 0.05735 -0.61606 0.41155 -0.20451 0.22675 0.57635 0 1 2 C H H 1.077282 -0.538657 -0.538625 1.191428 0.404295 0.404278 0 1 2 C H H 6.7074 0.6463 0.6463 6.0000 1.0000 1.0000 -0.7074 0.3537 0.3537 3.6055 0.8983 0.8983 1.7080 0.8853 0.8853 1.8975 0.0130 0.0130 0.8540 0.8540 0 1 0 2 0.0000000 2.0000000 0 1 2 C H H -0.707409 0.353713 0.353696 2.162851 -0.081425 -0.081426 12.0107 AuxInfo=1/0/N:1/CRV:1.2/rA:3nC2HH/rB:s1;s1;/rC:-.0214,-.0155,.0551;1.0578,-.0018,.0065;-.8029,.1859,-.6631; -38.94021058 6.14428367 -45.08449425 -63.89282240 18.80832815 -77.84387947 38.90366890 2.00093929 2.016476 1.0 2.000000 0.016476 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 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -306.5638 -25.8102 -16.8036 -12.2914 -11.1444 0.7480 1.1069 2.0127 2.1742 3.3772 3.4119 4.8775 4.9495 5.8288 6.1411 6.1702 7.0728 7.2681 7.4260 8.1063 8.4235 8.4783 9.1037 10.1444 12.2653 12.5555 13.3383 15.4312 16.0646 17.3368 17.4243 18.5511 19.1002 19.1650 19.1858 19.9589 20.6402 20.6808 20.9663 21.0225 21.3170 21.6361 23.5075 24.4985 24.5709 25.2151 25.8880 27.7796 28.8706 28.9772 30.8836 31.0632 33.2446 38.3964 38.9186 39.9415 40.2310 41.0644 45.6557 45.7123 46.2079 46.4572 46.6104 47.8576 47.9614 49.3143 51.7714 52.3523 53.0148 53.3043 53.5405 55.2537 55.5148 55.8779 58.1544 58.2521 59.1744 59.9846 61.2775 61.7666 62.1513 62.4871 62.6688 63.8625 65.0321 66.4552 66.4912 67.5762 67.6478 69.7257 70.4334 71.0155 75.3516 75.6117 76.5931 78.2467 82.4843 90.0052 90.0133 94.2477 95.8109 96.1416 96.7003 99.4256 103.4089 105.2309 105.3810 108.7976 113.5615 114.7432 115.4284 116.9496 117.3550 125.0012 131.5745 159.0304 160.8720 161.2419 161.3475 162.2313 162.2881 163.7991 164.2955 166.7485 167.2667 173.7114 173.7156 173.8666 173.9736 175.2675 175.9860 180.8030 181.3297 185.7858 185.8719 186.4293 187.7944 191.8378 194.4154 195.2385 201.6792 206.9690 207.0278 207.5228 214.6311 217.9312 222.8301 224.3257 227.1345 229.0133 230.2792 230.4262 233.1090 243.8044 249.0362 249.3916 251.4541 252.7791 253.7538 258.9455 262.2531 263.6853 270.8406 282.5196 283.6693 285.7670 286.2851 299.6455 304.6474 330.3433 360.2930 698.6052 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -305.2739 -21.1426 -15.9810 0.7986 1.1169 1.4350 1.6194 3.4172 3.5689 3.6924 4.2758 5.0608 5.1172 6.0031 6.5402 6.5415 7.4524 7.8322 8.0926 8.1824 8.5423 9.1214 9.6074 10.5606 12.9537 13.8893 14.8505 16.5807 16.7721 18.2730 18.3011 18.6739 19.3459 19.3490 19.3874 20.6804 20.8041 21.0840 21.3249 21.8027 22.0033 22.2736 24.2628 25.2009 25.3648 25.4974 26.2587 28.4605 29.0289 29.5614 31.4016 32.1457 34.7242 38.5912 39.4642 40.1551 40.8367 41.6649 45.8876 45.9070 46.7196 46.7308 47.5227 47.9808 48.0592 50.1013 52.0825 52.5715 53.0797 53.6502 54.3642 55.3864 56.0359 56.4430 59.3167 60.0773 60.8866 60.9421 62.1498 63.2171 63.2550 63.3356 64.0731 65.1619 65.4407 67.0278 67.1292 68.2810 68.3662 70.5526 71.0481 71.5814 75.8461 76.1530 77.0672 78.8111 83.1903 90.1812 90.4351 94.6047 96.2756 96.5957 96.9687 99.7694 103.6052 105.7705 105.7920 109.1618 113.8638 115.3513 116.2147 117.5819 118.0325 125.6440 131.8895 160.0632 161.5206 162.0144 162.0916 163.3608 163.4799 164.9576 165.0296 167.6646 168.4985 174.6004 174.6258 175.1708 175.3291 177.0495 177.6883 181.8901 182.0799 186.2152 186.2298 187.0666 188.1772 192.4440 195.3605 195.9507 202.8842 207.3314 207.5960 208.6038 214.9190 218.2217 222.9132 224.4618 227.4151 229.1183 230.3947 230.6029 233.2398 243.8523 249.1823 249.4911 251.5666 252.8617 253.8088 259.0923 262.3591 263.7333 270.9290 282.8709 284.0599 286.0710 286.4593 299.7875 304.9033 330.5708 360.4357 699.3564 DOWN -38.940210339 -0.172327848 -39.112538187 0.010226611 UHF -0.004164205 0.0000000 0 1 2 C H H -0.691019 0.345517 0.345502 2.072595 -0.036298 -0.036297 0 1 2 C H H 1.067090 -0.533560 -0.533529 1.181215 0.409400 0.409385 0 1 2 C H H 6.6910 0.6545 0.6545 6.0000 1.0000 1.0000 -0.6910 0.3455 0.3455 3.7013 0.9181 0.9181 1.6283 0.8446 0.8446 2.0731 0.0735 0.0735 0.8141 0.8141 0 1 0 2 -39.116702392220 0.23912 -0.15633 0.08280 0.17275 -0.11294 0.05981 -0.61606 0.40276 -0.21330 0.23649 0.60112 MDCI