Orca 5.0.4 RELEASE 1 2 15s8p3d2f1g 7s3p2d1f 7s4p3d2f1g 4s3p2d1f 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:-5.5922,1.9653,-.0645;-4.5819,2.3094,.0265;-6.0965,1.5534,.786;-6.0963,2.031,-1.0074; Method Hartree-Fock(GTOs) RI-approximation to the Coulomb term is turned on functions 82 RIJ-COSX (HFX calculated with COS-X)) on IntName CH3_hess_orca HFTyp UHF Charge 0 Mult 2 NEL 9 Dim 147 ENuc 9.7481952764 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 1.811e-04 Time for diagonalization 0.003 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 0.005 sec 6 1 1 1 12.0107 AuxInfo=1/0/N:1/CRV:1.3/rA:4nC3HHH/rB:s1;s1;s1;/rC:-5.5922,1.9653,-.0645;-4.5819,2.3094,.0265;-6.0965,1.5534,.786;-6.0963,2.031,-1.0074; 0 2 RIJCOSX NumFreq NoFrozenCore MP2 DEF2-QZVPP DEF2-QZVPP/C output xyzfile=True scf maxiter 250 output Print[P_Hirshfeld] = 1 maxcore 4800 %pal nprocs 4 0.00140 -0.00099 0.00040 -0.00162 0.00084 -0.00078 -0.00112 0.00106 -0.00007 0.00088 0.00225 0.00140 -0.00100 0.00040 -0.00162 0.00084 -0.00078 -0.00112 0.00106 -0.00006 0.00088 0.00223 MP2 UNRELAXED 0 1 2 3 C H H H 0.429013 -0.143005 -0.143053 -0.142955 0.755828 0.081390 0.081415 0.081366 0 1 2 3 C H H H 0.428923 -0.142975 -0.143023 -0.142926 0.755349 0.081550 0.081575 0.081526 0 1 2 3 C H H H 6.3165 0.8941 0.8943 0.8950 6.0000 1.0000 1.0000 1.0000 -0.3165 0.1059 0.1057 0.1050 3.9028 0.9944 0.9946 0.9948 2.9389 0.9796 0.9797 0.9800 0.9638 0.0149 0.0149 0.0149 0.9794 0.9796 0.9800 0 1 0 2 0 3 0 1 2 3 C H H H 6.3177 0.8938 0.8940 0.8946 6.0000 1.0000 1.0000 1.0000 -0.3177 0.1062 0.1060 0.1054 3.9962 1.0041 1.0043 1.0046 2.8194 0.9387 0.9389 0.9391 1.1768 0.0654 0.0654 0.0655 0.9396 0.9397 0.9401 0 1 0 2 0 3 -0.0000000 1.0000000 0 1 2 3 C H H H -0.316548 0.105884 0.105676 0.104988 1.327839 -0.109286 -0.109256 -0.109297 -0.0000000 0 1 2 3 C H H H -0.317650 0.106246 0.106045 0.105360 1.320170 -0.106730 -0.106700 -0.106740 0.00 0.00 0.00 0.00 0.00 0.00 500.73 1433.24 1434.16 3189.09 3380.68 3381.88 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.047923 -0.131062 -0.034904 -0.189750 0.520415 0.138634 -0.190702 0.520778 0.139152 -0.190580 0.520494 0.138117 -0.081817 -0.019982 -0.037289 -0.068839 -0.094021 0.255912 0.643438 0.114304 0.454713 0.400312 0.217814 -0.266295 0.029098 0.032257 -0.081150 0.024868 -0.187482 0.739053 0.155641 0.050720 0.020352 -0.527227 -0.247596 0.207551 0.000028 0.000050 0.000292 0.543791 0.185268 0.049176 -0.271198 -0.221389 0.457331 -0.272930 0.035530 -0.509983 0.073058 0.008434 0.068658 -0.591432 -0.203565 -0.045325 0.074965 0.054708 -0.102060 -0.354067 0.048361 -0.670717 -0.060520 -0.040616 0.069429 0.487823 0.163598 0.053546 0.375760 0.307983 -0.637695 -0.142443 0.012384 -0.243139 6 7 8 9 10 11 500.73 1433.24 1434.16 3189.09 3380.68 3381.88 0.009719 0.000117 0.000117 0.000000 0.000022 0.000022 -0.032814 0.089836 0.023920 0.009632 0.002377 0.004341 -0.003338 -0.003798 0.009570 0.000004 0.000026 -0.000023 0.003494 0.000396 0.003175 -0.002797 -0.001909 0.003211 12.0107 AuxInfo=1/0/N:1/CRV:1.3/rA:4nC3HHH/rB:s1;s1;s1;/rC:-5.5922,1.9653,-.0645;-4.5819,2.3094,.0265;-6.0965,1.5534,.786;-6.0963,2.031,-1.0074; -39.58105290 9.74819528 -49.32924817 -71.71831369 22.38906551 -79.15588018 39.57482728 2.00015731 0.761469 0.5 0.750000 0.011469 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 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 -305.6123 -25.8600 -15.8817 -15.8746 -10.4583 3.0962 4.8730 4.8742 5.8971 5.8992 6.0551 9.2842 13.1387 13.5315 13.5383 15.2922 15.2946 20.4378 20.8315 20.8372 21.2158 24.2861 24.9636 24.9653 25.1530 25.1613 25.6589 27.4347 29.7544 29.7586 35.8047 35.8798 35.8848 40.4741 40.4774 51.9448 52.0541 52.0586 53.4887 57.2589 57.2661 57.2774 57.2874 57.9169 58.9093 61.4471 64.1293 64.1419 68.9382 68.9406 71.8183 72.4527 72.4632 72.4678 74.9471 74.9505 78.4817 79.0863 79.0894 80.2726 82.2933 83.1740 83.1923 91.0999 96.9913 97.0025 100.3282 100.3349 103.5708 105.6695 111.0639 111.0691 114.4778 114.4993 117.6066 147.2085 149.4591 149.4848 150.5228 152.4511 152.4606 159.6380 159.6508 160.1640 162.0154 166.1864 166.2098 169.1274 170.6719 171.1727 171.1788 171.2019 173.9663 173.9841 183.3230 184.3549 184.3580 185.4490 192.9936 193.0351 193.2743 193.2917 197.3925 202.1601 202.1780 205.3109 205.3639 208.9346 208.9437 211.6124 212.6097 214.8527 214.8623 215.0230 215.0266 216.1236 226.9058 230.0003 231.1797 233.7210 233.7270 233.7471 233.7530 235.4401 235.4769 239.4490 239.4505 239.4886 247.8760 252.3043 256.7135 259.6976 259.7340 269.5763 269.6339 278.5445 280.9825 280.9986 283.2834 294.9300 313.3132 313.3707 320.6468 320.7479 377.5757 808.5620 4085.2086 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 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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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -304.9948 -23.4116 -15.4987 -15.4911 2.5392 3.2832 4.9548 4.9561 5.9126 5.9149 8.6263 10.0895 13.7311 13.7379 13.8892 16.3928 16.3950 20.9198 20.9254 21.1633 21.2925 24.7790 25.3812 25.3834 25.4565 25.4661 27.5949 28.0655 29.7726 29.7768 36.0141 36.0173 36.3636 40.6879 40.6915 53.1883 53.4587 53.4634 53.4778 57.5821 57.5923 57.7928 57.8001 58.7669 59.2690 61.5629 64.6695 64.6837 69.0893 69.0922 72.0210 72.7010 72.7051 72.7736 74.8939 74.8973 79.1553 79.1582 79.8308 80.2886 82.3032 83.3899 83.4071 91.8824 97.0946 97.1052 100.9653 100.9714 104.4591 106.2234 111.2769 111.2824 114.6938 114.7130 117.6634 147.8299 149.8213 149.8479 150.8532 153.1513 153.1611 160.1884 160.2024 160.8925 162.1343 166.8547 166.8802 169.5298 170.6810 171.3313 171.3365 171.3497 174.0617 174.0801 183.6020 184.5626 184.5659 185.6592 193.1208 193.1619 194.1078 194.1254 198.3937 202.2420 202.2584 205.4097 205.4620 208.9199 208.9287 211.6822 212.6035 214.9719 214.9819 215.1958 215.1983 216.3352 226.9785 229.9792 231.1465 233.7105 233.7146 233.7401 233.7506 235.5089 235.5470 239.4722 239.4743 239.6743 247.9085 252.4438 256.6536 259.7390 259.7746 269.5730 269.6292 278.5890 281.2045 281.2205 283.6289 295.0133 313.4301 313.4891 320.6649 320.7652 377.8017 808.8230 4085.2942 DOWN -0.0000000 0 1 2 3 C H H H -0.349151 0.116762 0.116534 0.115854 1.191127 -0.063455 -0.063712 -0.063961 0 1 2 3 C H H H 0.417726 -0.139244 -0.139293 -0.139189 0.740543 0.086491 0.086501 0.086465 0 1 2 3 C H H H 6.3492 0.8832 0.8835 0.8841 6.0000 1.0000 1.0000 1.0000 -0.3492 0.1168 0.1165 0.1159 3.9834 1.0089 1.0091 1.0093 2.8470 0.9522 0.9524 0.9525 1.1365 0.0567 0.0567 0.0568 0.9488 0.9489 0.9492 0 1 0 2 0 3 -39.773075316667 0.00140 -0.00101 0.00039 -0.00162 0.00084 -0.00078 -0.00112 0.00104 -0.00008 0.00087 0.00222 MP2 RELAXED 298.15 1.00 15.03 -39.77307532 0.03034468 0.00023653 0.00141627 0.00141627 -39.73966157 0.00306907 0.03034468 0.03341375 -39.73966157 0.00094421 -39.73871736 0.00065446 0.00032712 0.00661756 0.01618771 0.02378684 -39.73871736 -0.02378684 -39.76250420 0.01057111