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:-.0001,0,.0001;1.0095,.3447,.0911;-.5045,-.411,.8503;-.5043,.0663,-.9422; Method Hartree-Fock(GTOs) IntName CH3_sp_orca HFTyp UHF Charge 0 Mult 2 NEL 9 Dim 218 ENuc 9.7522610871 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 2.758e-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:-.0001,0,.0001;1.0095,.3447,.0911;-.5045,-.411,.8503;-.5043,.0663,-.9422; 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 0.00069 -0.00060 0.00009 0.00009 -0.00018 -0.00008 -0.00073 0.00067 -0.00006 0.00014 0.00034 0 1 2 3 C H H H 1.237607 -0.412591 -0.412549 -0.412467 0.483582 0.172136 0.172168 0.172114 0 1 2 3 C H H H 7.0210 0.6599 0.6593 0.6598 6.0000 1.0000 1.0000 1.0000 -1.0210 0.3401 0.3407 0.3402 3.5559 0.9382 0.9379 0.9382 2.6570 0.9307 0.9305 0.9307 0.8989 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 -1.020965 0.340102 0.340691 0.340172 1.174726 -0.058237 -0.058239 -0.058250 12.0107 AuxInfo=1/0/N:1/CRV:1.3/rA:4nC3HHH/rB:s1;s1;s1;/rC:-.0001,0,.0001;1.0095,.3447,.0911;-.5045,-.411,.8503;-.5043,.0663,-.9422; -39.58053500 9.75226109 -49.33279608 -71.72387362 22.39107753 -79.15715477 39.57661977 2.00009893 0.761480 0.5 0.750000 0.011480 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 -305.6145 -25.8674 -15.8869 -15.8798 -10.4576 0.7520 1.1783 1.1787 2.1488 3.2068 3.2083 3.4040 5.0006 5.0007 5.4860 5.8955 5.8962 7.1314 7.4963 7.4972 7.5587 7.6369 8.2011 8.2023 9.0401 10.2038 10.2064 10.4879 10.4885 12.9758 12.9791 13.3974 14.5427 15.9288 15.9313 18.3757 18.4455 19.2086 19.2112 19.4320 20.0036 20.3752 20.3759 20.5907 20.5930 21.0553 21.5327 21.5369 21.6885 24.2477 24.5541 24.5606 25.1599 25.1635 27.1634 27.1707 29.6769 30.2290 30.2309 30.2996 30.3079 30.7707 33.1393 35.8876 38.5292 38.5307 38.9875 40.6366 40.8801 40.8832 43.0356 43.0491 46.7866 46.8119 47.3211 47.7120 48.0452 48.2786 48.2919 49.4617 49.4673 50.2136 52.9512 53.6527 54.2783 54.2845 55.5504 55.5513 56.3599 56.3644 56.4890 57.1683 57.1686 58.7322 58.7482 60.5723 60.5890 61.5465 61.5507 62.9181 63.1608 63.1646 66.8035 66.8080 68.7089 70.2535 71.5161 71.5180 72.4112 73.1809 76.3556 76.3584 76.4698 76.4715 78.8181 80.6437 80.6760 82.9722 88.6619 88.6716 90.2626 94.9829 94.9925 97.9190 97.9324 98.9597 102.4120 103.0094 103.0185 105.6996 105.7094 108.0725 111.2923 113.9452 114.4483 114.4586 117.0309 117.0355 120.9527 121.7443 121.7470 129.2136 130.7489 130.7637 134.1582 159.3423 162.4016 163.2356 163.6325 163.6499 165.4582 165.4688 170.6959 171.9208 171.9282 174.2865 174.2966 176.6398 183.0003 183.9435 183.9484 184.6041 186.3115 187.5548 187.5619 188.5089 188.5142 193.9800 197.7781 197.8227 198.4860 201.3752 201.3950 207.2212 207.2472 210.9213 210.9745 217.7992 217.8323 221.1560 227.5173 227.5234 231.0561 231.0977 232.2886 234.3176 235.2230 235.2411 238.3421 242.4356 247.2690 247.2758 250.6393 252.4236 252.4309 252.4907 252.5014 263.3688 264.5215 264.5305 266.7932 269.3097 269.4423 277.7726 277.7936 282.7825 282.7945 287.4656 287.8650 291.4321 291.4625 298.8395 322.7201 322.8520 337.7987 359.6063 359.6477 734.7482 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 -304.9947 -23.4204 -15.5038 -15.4963 0.7841 1.1836 1.1841 1.5289 3.2216 3.2231 3.5246 3.9091 5.0343 5.0344 5.8099 6.0778 6.0784 7.5009 7.5018 7.5560 7.6754 8.0876 8.2367 8.2380 9.3573 10.2255 10.2284 10.6177 10.6188 13.0336 13.0369 15.2755 15.5084 16.4408 16.4432 18.3483 18.7001 19.2959 19.2986 19.6481 20.1549 20.4911 20.4920 20.7361 20.7384 21.3665 21.6566 21.6606 21.7231 24.4454 24.5801 24.5865 25.8780 25.8813 27.2885 27.2960 29.6993 30.4156 30.4175 30.5036 30.5119 30.7943 34.4585 36.7531 38.6770 38.6785 38.9341 41.0113 41.0144 41.2535 43.0161 43.0297 46.9248 46.9501 47.5775 47.7056 48.3122 48.3258 48.5745 49.4747 49.4803 50.2470 52.9974 53.6638 54.4426 54.4489 55.6518 55.6529 56.5428 56.5483 56.5552 58.2085 58.2097 58.9353 59.7130 60.6780 60.6944 61.9572 61.9605 63.2973 63.4764 63.4795 67.1322 67.1367 69.2727 70.4461 71.7614 71.7632 73.5174 73.5901 76.6705 76.6728 76.6732 76.6743 78.8188 80.7593 80.7919 83.3058 88.6955 88.7046 90.5263 95.0841 95.0937 98.1897 98.2027 98.9669 102.6680 103.3124 103.3216 105.7982 105.8080 108.2883 111.3394 114.0337 114.5680 114.5783 117.6795 117.6844 121.2226 121.8184 121.8213 129.8113 130.8244 130.8388 134.2507 160.0551 163.0660 163.5601 164.0066 164.0240 166.0157 166.0262 171.9238 172.5001 172.5075 174.9326 174.9433 176.7420 183.4206 184.0183 184.0230 184.6198 187.0125 187.5931 187.6031 188.8846 188.8869 194.1619 197.9337 197.9788 198.7001 201.4677 201.4871 207.8738 207.9011 211.2241 211.2758 217.9242 217.9570 221.2539 227.5714 227.5774 231.0643 231.1057 232.3395 234.3916 235.3057 235.3234 238.3155 242.5442 247.2630 247.2698 250.7318 252.4726 252.4797 252.5420 252.5527 263.3837 264.4967 264.5056 266.8576 269.2509 269.5131 277.7179 277.7391 283.0002 283.0122 287.4835 288.1794 291.4864 291.5172 298.9232 322.7481 322.8801 337.8688 359.6436 359.6852 735.1186 DOWN -39.580534103 -0.216927445 -39.797461549 0.007849309 UHF -0.005592585 0.0000000 0 1 2 3 C H H H -0.991253 0.330225 0.330744 0.330284 1.083886 -0.027956 -0.027969 -0.027961 0 1 2 3 C H H H 1.219296 -0.406484 -0.406450 -0.406362 0.478408 0.173862 0.173888 0.173842 0 1 2 3 C H H H 6.9913 0.6698 0.6693 0.6697 6.0000 1.0000 1.0000 1.0000 -0.9913 0.3302 0.3307 0.3303 3.6954 0.9599 0.9596 0.9599 2.5334 0.8904 0.8902 0.8904 1.1620 0.0695 0.0694 0.0695 0.8446 0.8442 0.8446 0 1 0 2 0 3 -39.803054134348 0.00069 -0.00059 0.00010 0.00009 -0.00016 -0.00007 -0.00073 0.00065 -0.00008 0.00015 0.00037 MDCI