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;1.0172,.3469,.092;-.5082,-.4144,.8565;-.5082,.0664,-.9492; Method Hartree-Fock(GTOs) IntName CH3_sp_orca HFTyp UHF Charge 0 Mult 2 NEL 9 Dim 218 ENuc 9.6799872744 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 2.836e-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;1.0172,.3469,.092;-.5082,-.4144,.8565;-.5082,.0664,-.9492; 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 0.00062 -0.00044 0.00018 -0.00099 0.00058 -0.00041 -0.00057 0.00044 -0.00013 0.00046 0.00118 0 1 2 3 C H H H 1.225521 -0.408590 -0.408466 -0.408466 0.487494 0.170849 0.170835 0.170821 0 1 2 3 C H H H 7.0137 0.6622 0.6620 0.6622 6.0000 1.0000 1.0000 1.0000 -1.0137 0.3378 0.3380 0.3378 3.5604 0.9393 0.9393 0.9394 2.6593 0.9317 0.9317 0.9318 0.9011 0.0076 0.0076 0.0076 0.8865 0.8863 0.8865 0 1 0 2 0 3 -0.0000000 1.0000000 0 1 2 3 C H H H -1.013671 0.337835 0.338015 0.337821 1.179341 -0.059771 -0.059784 -0.059786 12.0107 AuxInfo=1/0/N:1/CRV:1.3/rA:4nC3HHH/rB:s1;s1;s1;/rC:-.0001,.0001,.0001;1.0172,.3469,.092;-.5082,-.4144,.8565;-.5082,.0664,-.9492; -39.58039282 9.67998727 -49.26038009 -71.58964118 22.32926109 -79.12095844 39.54056563 2.00100725 0.761819 0.5 0.750000 0.011819 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 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0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -305.6912 -25.7910 -15.8132 -15.8106 -10.4639 0.7514 1.1793 1.1795 2.1519 3.2070 3.2077 3.4009 4.9943 4.9944 5.4676 5.8975 5.8979 7.1327 7.4940 7.4944 7.5494 7.6337 8.2011 8.2017 9.0131 10.2203 10.2214 10.4577 10.4581 12.9318 12.9333 13.3602 14.4870 15.9548 15.9560 18.3467 18.4331 19.1814 19.1826 19.4004 20.0090 20.3757 20.3762 20.5847 20.5858 21.0015 21.4967 21.4990 21.6999 24.2578 24.5171 24.5202 25.1025 25.1044 27.1482 27.1514 29.6565 30.2241 30.2249 30.2853 30.2892 30.6976 33.0836 35.8170 38.5809 38.5813 38.9896 40.4767 40.7657 40.7666 42.9917 42.9979 46.7221 46.7333 47.3455 47.7597 48.0107 48.2570 48.2634 49.3731 49.3752 50.3258 52.9861 53.4711 54.4251 54.4271 55.6473 55.6479 56.3149 56.3166 56.3701 56.9498 56.9502 58.6052 58.6340 60.4868 60.4929 61.5993 61.6016 62.7783 63.2303 63.2311 66.5952 66.5975 68.7667 69.9216 71.3011 71.3017 72.3855 72.8681 76.3640 76.3655 76.3907 76.3921 78.8865 80.5686 80.5833 82.7706 88.3139 88.3182 89.9381 94.7874 94.7912 97.5257 97.5336 98.5062 102.2110 102.5467 102.5522 105.6697 105.6737 107.7310 111.3525 113.7306 114.2539 114.2572 116.7087 116.7100 120.9282 121.3397 121.3404 128.8221 130.5965 130.6016 134.0992 159.3978 162.5253 162.7458 163.8594 163.8687 165.6262 165.6316 170.6185 171.7574 171.7598 174.3126 174.3176 175.9586 182.4667 183.8595 183.8617 184.4259 185.7147 187.4835 187.4897 188.3570 188.3687 193.7112 196.8126 196.8309 197.7624 201.1507 201.1578 206.3471 206.3577 210.3696 210.3940 217.7015 217.7135 220.6953 227.3315 227.3350 230.8795 230.9026 231.0733 234.0083 234.1961 234.2065 238.1033 241.6478 246.9046 246.9099 250.0010 251.8670 251.8745 252.2705 252.2733 262.5520 264.0932 264.0980 265.9776 268.8163 269.0278 277.4836 277.4960 281.2180 281.2310 285.9590 286.0541 290.9992 291.0136 296.7900 320.6703 320.7261 337.8974 357.4067 357.4196 731.3554 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 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0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -305.0670 -23.3331 -15.4328 -15.4300 0.7839 1.1847 1.1849 1.5297 3.2217 3.2223 3.5237 3.9142 5.0290 5.0292 5.7914 6.0796 6.0799 7.4981 7.4985 7.5463 7.6723 8.0813 8.2377 8.2382 9.3388 10.2417 10.2429 10.5912 10.5918 12.9885 12.9900 15.2466 15.4360 16.4615 16.4626 18.3178 18.6929 19.2716 19.2728 19.6211 20.1581 20.4934 20.4939 20.7315 20.7327 21.2973 21.6174 21.6196 21.7343 24.4566 24.5427 24.5457 25.8234 25.8251 27.2748 27.2781 29.6782 30.4109 30.4117 30.4842 30.4882 30.7213 34.4026 36.6989 38.7222 38.7226 38.9349 40.8972 40.8981 41.0765 42.9681 42.9743 46.8605 46.8716 47.5678 47.7510 48.2933 48.2997 48.5738 49.3859 49.3881 50.3571 53.0300 53.4807 54.5889 54.5908 55.7432 55.7439 56.4343 56.5044 56.5057 57.9838 57.9841 58.8143 59.5908 60.5782 60.5842 62.0271 62.0290 63.1583 63.5538 63.5545 66.9219 66.9242 69.3324 70.1133 71.5530 71.5537 73.2813 73.5091 76.5650 76.5665 76.7033 76.7047 78.8881 80.6797 80.6945 83.0994 88.3441 88.3482 90.2036 94.8849 94.8887 97.8008 97.8086 98.5106 102.4570 102.8495 102.8550 105.7635 105.7676 107.9456 111.3991 113.8178 114.3740 114.3773 117.3602 117.3616 121.1941 121.4155 121.4163 129.4135 130.6694 130.6744 134.1919 160.1287 163.0705 163.1941 164.2392 164.2485 166.1880 166.1933 171.8376 172.3322 172.3346 174.9548 174.9601 176.0641 182.8979 183.9293 183.9315 184.4384 186.4204 187.5952 187.5985 188.6733 188.6817 193.8907 196.9637 196.9821 197.9696 201.2465 201.2535 206.9570 206.9688 210.7252 210.7484 217.8208 217.8326 220.7993 227.3823 227.3858 230.8832 230.9063 231.1231 234.0815 234.2819 234.2921 238.0756 241.7620 246.8942 246.8994 250.0945 251.9144 251.9220 252.3189 252.3217 262.5590 264.0680 264.0728 266.0391 268.7575 269.0959 277.4255 277.4380 281.4338 281.4470 285.9752 286.3637 291.0549 291.0694 296.8726 320.6986 320.7544 337.9645 357.4440 357.4569 731.7298 DOWN -39.580391877 -0.217064242 -39.797456118 0.008002775 UHF -0.005637568 -0.0000000 0 1 2 3 C H H H -0.983673 0.327843 0.328001 0.327829 1.085526 -0.028505 -0.028512 -0.028509 0 1 2 3 C H H H 1.206968 -0.402404 -0.402283 -0.402281 0.481781 0.172752 0.172739 0.172727 0 1 2 3 C H H H 6.9837 0.6722 0.6720 0.6722 6.0000 1.0000 1.0000 1.0000 -0.9837 0.3278 0.3280 0.3278 3.6997 0.9615 0.9614 0.9615 2.5345 0.8911 0.8911 0.8911 1.1652 0.0704 0.0704 0.0704 0.8449 0.8447 0.8449 0 1 0 2 0 3 -39.803093685986 0.00062 -0.00044 0.00018 -0.00099 0.00060 -0.00039 -0.00057 0.00044 -0.00013 0.00045 0.00115 MDCI