Orca 5.0.4 RELEASE 1 2 22s7p4d3f2g 7s4p3d2f 6s5p4d3f2g 5s4p3d2f 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;1.0102,.3442,.0911;-.5044,-.4118,.8505;-.5043,.0658,-.9428; Method Hartree-Fock(GTOs) IntName CH3_sp_orca HFTyp UHF Charge 0 Mult 2 NEL 9 Dim 218 ENuc 9.7481952855 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 2.763e-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 0.010 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;1.0102,.3442,.0911;-.5044,-.4118,.8505;-.5043,.0658,-.9428; 0 2 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 0.00140 -0.00106 0.00033 -0.00162 0.00089 -0.00073 -0.00112 0.00090 -0.00022 0.00083 0.00211 0 1 2 3 C H H H 1.236931 -0.412379 -0.412331 -0.412221 0.483800 0.172064 0.172097 0.172039 0 1 2 3 C H H H 7.0206 0.6601 0.6594 0.6599 6.0000 1.0000 1.0000 1.0000 -1.0206 0.3399 0.3406 0.3401 3.5562 0.9382 0.9380 0.9382 2.6571 0.9308 0.9305 0.9308 0.8991 0.0074 0.0074 0.0074 0.8859 0.8854 0.8858 0 1 0 2 0 3 0.0000000 1.0000000 0 1 2 3 C H H H -1.020575 0.339945 0.340559 0.340071 1.174979 -0.058320 -0.058322 -0.058337 12.0107 AuxInfo=1/0/N:1/CRV:1.3/rA:4nC3HHH/rB:s1;s1;s1;/rC:-.0001,.0001,.0001;1.0102,.3442,.0911;-.5044,-.4118,.8505;-.5043,.0658,-.9428; -39.58053408 9.74819529 -49.32872937 -71.71633478 22.38760541 -79.15511923 39.57458514 2.00015032 0.761499 0.5 0.750000 0.011499 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 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -305.6188 -25.8631 -15.8829 -15.8758 -10.4579 0.7519 1.1783 1.1788 2.1490 3.2068 3.2083 3.4038 5.0003 5.0004 5.4850 5.8956 5.8963 7.1314 7.4962 7.4970 7.5582 7.6367 8.2010 8.2023 9.0387 10.2047 10.2074 10.4862 10.4868 12.9732 12.9766 13.3953 14.5396 15.9302 15.9327 18.3741 18.4448 19.2071 19.2097 19.4302 20.0039 20.3752 20.3759 20.5904 20.5927 21.0522 21.5305 21.5349 21.6892 24.2483 24.5516 24.5583 25.1569 25.1606 27.1623 27.1698 29.6757 30.2279 30.2299 30.2993 30.3077 30.7666 33.1361 35.8837 38.5320 38.5336 38.9876 40.6275 40.8738 40.8768 43.0325 43.0464 46.7825 46.8083 47.3224 47.7147 48.0432 48.2770 48.2908 49.4566 49.4623 50.2197 52.9533 53.6426 54.2863 54.2926 55.5559 55.5569 56.3571 56.3615 56.4821 57.1561 57.1565 58.7114 58.7553 60.5676 60.5845 61.5495 61.5540 62.9102 63.1643 63.1680 66.7915 66.7963 68.7120 70.2350 71.5040 71.5059 72.4097 73.1637 76.3574 76.3603 76.4638 76.4657 78.8221 80.6385 80.6716 82.9607 88.6421 88.6520 90.2445 94.9718 94.9816 97.8965 97.9108 98.9341 102.4008 102.9832 102.9929 105.6978 105.7077 108.0535 111.2958 113.9328 114.4377 114.4482 117.0129 117.0175 120.9510 121.7219 121.7245 129.1923 130.7396 130.7546 134.1550 159.3448 162.4086 163.2075 163.6453 163.6634 165.4674 165.4784 170.6918 171.9110 171.9185 174.2874 174.2978 176.6016 182.9695 183.9384 183.9435 184.5932 186.2785 187.5585 187.5645 188.4944 188.5012 193.9643 197.7228 197.7682 198.4450 201.3601 201.3800 207.1727 207.1991 210.8878 210.9425 217.7925 217.8260 221.1303 227.5067 227.5130 231.0498 231.0932 232.2197 234.3005 235.1614 235.1803 238.3279 242.3941 247.2487 247.2563 250.6041 252.4122 252.4196 252.4568 252.4683 263.3213 264.4980 264.5074 266.7477 269.2828 269.4191 277.7539 277.7760 282.6931 282.7082 287.3785 287.7641 291.4066 291.4379 298.7241 322.5995 322.7341 337.8076 359.4819 359.5239 734.5587 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -304.9988 -23.4156 -15.5000 -15.4924 0.7841 1.1836 1.1841 1.5290 3.2215 3.2231 3.5245 3.9094 5.0340 5.0342 5.8089 6.0779 6.0785 7.5007 7.5016 7.5554 7.6752 8.0872 8.2367 8.2380 9.3563 10.2264 10.2293 10.6162 10.6174 13.0310 13.0343 15.2739 15.5044 16.4418 16.4443 18.3466 18.6997 19.2946 19.2973 19.6466 20.1551 20.4911 20.4921 20.7358 20.7383 21.3625 21.6541 21.6584 21.7237 24.4460 24.5777 24.5843 25.8751 25.8785 27.2875 27.2952 29.6980 30.4147 30.4167 30.5028 30.5113 30.7902 34.4553 36.7502 38.6795 38.6810 38.9341 41.0049 41.0081 41.2435 43.0129 43.0268 46.9206 46.9465 47.5763 47.7089 48.3108 48.3248 48.5742 49.4696 49.4753 50.2530 52.9994 53.6536 54.4505 54.4569 55.6569 55.6580 56.5395 56.5454 56.5498 58.1958 58.1970 58.9278 59.7067 60.6724 60.6890 61.9613 61.9648 63.2895 63.4804 63.4835 67.1201 67.1249 69.2760 70.4275 71.7497 71.7516 73.5138 73.5762 76.6666 76.6684 76.6722 76.6750 78.8229 80.7538 80.7872 83.2942 88.6755 88.6849 90.5083 95.0727 95.0825 98.1675 98.1813 98.9412 102.6563 103.2862 103.2958 105.7962 105.8061 108.2692 111.3428 114.0212 114.5575 114.5679 117.6616 117.6665 121.2207 121.7961 121.7989 129.7896 130.8149 130.8295 134.2474 160.0587 163.0732 163.5321 164.0198 164.0379 166.0251 166.0359 171.9192 172.4900 172.4975 174.9333 174.9443 176.7040 183.3905 184.0130 184.0179 184.6088 186.9798 187.5985 187.6079 188.8689 188.8724 194.1460 197.8782 197.9240 198.6587 201.4528 201.4724 207.8226 207.8504 211.1939 211.2469 217.9172 217.9504 221.2285 227.5606 227.5669 231.0576 231.1009 232.2705 234.3745 235.2444 235.2629 238.3012 242.5030 247.2424 247.2499 250.6967 252.4613 252.4686 252.5077 252.5193 263.3358 264.4732 264.4825 266.8119 269.2240 269.4897 277.6990 277.7213 282.9107 282.9259 287.3967 288.0779 291.4610 291.4926 298.8078 322.6275 322.7623 337.8775 359.5192 359.5613 734.9294 DOWN -39.580533186 -0.216934855 -39.797468041 0.007857771 UHF -0.005595078 0.0000000 0 1 2 3 C H H H -0.990843 0.330064 0.330605 0.330173 1.083976 -0.027984 -0.027999 -0.027993 0 1 2 3 C H H H 1.218606 -0.406267 -0.406227 -0.406112 0.478596 0.173800 0.173827 0.173777 0 1 2 3 C H H H 6.9908 0.6699 0.6694 0.6698 6.0000 1.0000 1.0000 1.0000 -0.9908 0.3301 0.3306 0.3302 3.6956 0.9600 0.9597 0.9600 2.5334 0.8905 0.8902 0.8904 1.1622 0.0695 0.0695 0.0695 0.8446 0.8442 0.8446 0 1 0 2 0 3 -39.803063119229 0.00140 -0.00106 0.00034 -0.00162 0.00092 -0.00069 -0.00112 0.00089 -0.00024 0.00081 0.00205 MDCI