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:-.0188,-.0136,.0485;1.0712,-.0158,.0564;-.8469,.1777,-.6339; Method Hartree-Fock(GTOs) IntName CH2_sp_orca HFTyp UHF Charge 1 Mult 2 NEL 7 Dim 172 ENuc 6.0844028724 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 4.051e-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 0.006 sec 6 1 1 12.0107 AuxInfo=1/0/N:1/CRV:1.2/rA:3nC2HH/rB:s1;s1;/rC:-.0188,-.0136,.0485;1.0712,-.0158,.0564;-.8469,.1777,-.6338; 1 2 SP CCSD(T) aug-cc-pVQZ aug-cc-pVQZ/C TightSCF NoFrozenCore output xyzfile=True scf maxiter 250 output Print[P_Hirshfeld] = 1 maxcore 4800 %pal nprocs 2 0.21035 -0.11706 0.09329 0.15190 -0.08456 0.06735 -0.54173 0.30151 -0.24022 0.26636 0.67703 0 1 2 C H H 1.558435 -0.279174 -0.279261 0.631869 0.184052 0.184079 0 1 2 C H H 6.2489 0.3756 0.3755 6.0000 1.0000 1.0000 -0.2489 0.6244 0.6245 2.1352 0.6197 0.6196 1.1610 0.6176 0.6176 0.9742 0.0021 0.0021 0.5805 0.5805 0 1 0 2 1.0000000 1.0000000 0 1 2 C H H -0.248915 0.624444 0.624470 1.062468 -0.031233 -0.031235 12.0107 AuxInfo=1/0/N:1/CRV:1.2/rA:3nC2HH/rB:s1;s1;/rC:-.0188,-.0136,.0485;1.0712,-.0158,.0564;-.8469,.1777,-.6339; -38.58388718 6.08440287 -44.66829006 -60.53533848 15.86704843 -77.14459140 38.56070422 2.00060121 0.755881 0.5 0.750000 0.005881 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -319.4713 -35.2811 -27.5270 -23.0738 -8.4513 -3.6428 -2.5893 -2.2233 -1.9557 -1.4550 -0.7091 -0.6683 -0.2765 0.1675 0.5890 0.6106 2.0612 2.4924 2.5848 3.2360 3.4311 3.5968 3.7172 4.2776 5.4999 6.3415 6.9068 8.7839 9.2540 10.7313 10.7786 11.6002 12.6802 12.7297 12.7460 13.2679 13.6675 13.7225 14.0323 14.1531 15.0477 15.2788 16.6794 17.4461 17.4759 18.7454 19.2215 20.8508 21.9060 22.2876 23.2539 23.8820 25.4735 30.3735 30.7954 32.4117 32.7733 33.3851 36.8242 38.3454 38.6622 38.7395 39.1612 39.7057 39.8838 40.8484 43.8714 44.8128 45.5024 45.5969 45.6389 47.9235 48.2714 48.6284 48.7583 49.1143 50.1088 51.4538 51.8375 52.2195 52.3715 52.9912 53.5225 53.9096 55.0366 56.8468 57.2027 59.1917 59.2007 60.1312 61.0479 62.1648 64.7837 66.4269 67.6738 69.5259 73.2603 80.5742 82.3682 84.5849 86.6785 87.7181 87.7516 89.4976 94.6251 94.9899 96.3905 99.1006 104.8426 104.8777 105.4136 106.3213 108.4824 116.4769 121.4932 148.2157 149.9750 150.2174 150.7019 150.7036 151.7859 152.4290 153.2082 155.4476 155.7505 162.3129 162.3245 162.4416 162.6599 163.8975 164.0495 167.8213 169.5779 174.4671 175.4730 176.1919 176.3333 179.4593 180.5799 185.3817 190.7047 195.7452 196.9596 198.1881 201.6577 208.2186 212.3883 213.5490 215.4357 218.2379 218.4433 222.5344 224.3431 234.1586 236.9162 237.8475 241.7702 242.2062 242.9015 247.6542 252.9850 253.8720 261.5778 271.2701 271.7492 273.5137 274.5739 288.9944 302.2941 316.5741 350.7858 682.7095 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 -318.6602 -32.7196 -26.9887 -7.6388 -6.6807 -3.5213 -2.5495 -1.8689 -1.7456 -1.2476 -0.6455 -0.5941 -0.0510 0.1716 0.7716 0.7777 2.5591 2.6082 2.6611 3.4317 3.4815 3.7314 3.8943 4.5859 5.7702 6.5413 7.3306 9.2766 9.6200 11.2603 11.2625 11.7095 12.8167 12.8226 12.9235 13.5770 13.9123 13.9819 14.1335 14.1981 15.3827 15.5219 16.8098 17.7306 17.8442 18.8190 19.2680 21.2986 22.0814 22.4031 23.9166 24.1712 25.6757 30.7532 30.8247 32.7065 33.0600 33.7254 36.8787 38.6296 38.8504 39.0968 39.2387 39.7732 39.9230 41.4597 44.0626 45.0779 45.6444 45.6798 45.8236 48.0486 48.5469 48.8909 49.8168 49.8617 50.5356 51.5833 52.4231 52.6797 53.1934 53.6063 54.2523 54.5566 55.1677 57.3898 57.4273 59.5341 59.5476 60.3103 61.3353 62.3234 64.9613 66.8506 67.8135 70.0499 73.6577 80.8885 82.4331 84.6868 86.9253 87.8541 87.9641 89.5382 94.7177 95.3352 96.5284 99.3703 105.0094 105.1154 105.9736 106.6895 108.7064 116.8086 121.7122 148.5729 150.3428 150.5424 151.3813 151.4083 152.2301 152.9447 154.3509 155.7420 156.1277 162.9341 162.9419 163.0451 163.4733 164.9766 165.0737 168.2599 170.0069 174.8569 175.8055 176.4217 176.5468 179.7910 180.9680 185.9093 191.8063 196.0316 197.2901 198.5044 201.8254 208.3519 212.4392 213.6471 215.5210 218.3669 218.4583 222.6907 224.4263 234.1947 237.0638 237.9120 241.8603 242.2096 242.9189 247.7627 253.0125 253.9279 261.7400 271.3326 271.9872 273.6487 274.7433 289.1327 302.5084 316.7542 350.8799 683.1586 DOWN -38.583887303 -0.148501359 -38.732388661 0.007224669 UHF -0.002637250 1.0000000 0 1 2 C H H -0.231502 0.615737 0.615765 1.032746 -0.016371 -0.016375 0 1 2 C H H 1.549571 -0.274743 -0.274829 0.625049 0.187463 0.187488 0 1 2 C H H 6.2315 0.3843 0.3842 6.0000 1.0000 1.0000 -0.2315 0.6157 0.6158 2.2982 0.6274 0.6274 1.0929 0.5815 0.5814 1.2053 0.0460 0.0460 0.5465 0.5464 0 1 0 2 -38.735025911385 0.21035 -0.11304 0.09731 0.15190 -0.08165 0.07026 -0.54173 0.29115 -0.25058 0.27784 0.70623 MDCI