Orca 5.0.4 RELEASE 1 2 19s6p3d2f 6s3p2d 5s4p3d2f 4s3p2d 0 1 C H 1 2 12.0107 AuxInfo=1/0/N:1/CRV:1.1/rA:2nC1H/rB:s1;/rC:.0868,0,0;-1.0338,0,0; Method Hartree-Fock(GTOs) IntName CH_sp_orca HFTyp UHF Charge 0 Mult 2 NEL 7 Dim 69 ENuc 2.8334825127 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 2.099e-04 Time for diagonalization 0.001 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.001 sec Total time needed 0.001 sec Method Hartree-Fock(GTOs) IntName CH_sp_orca HFTyp UHF Charge 0 Mult 2 NEL 7 Dim 126 ENuc 2.8334825127 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 1 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 6.659e-05 Time for diagonalization 0.002 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.001 sec Total time needed 0.003 sec 6 1 12.0107 AuxInfo=1/0/N:1/CRV:1.1/rA:2nC1H/rB:s1;/rC:.0868,0,0;-1.0338,0,0; 0 2 SP CCSD(T) Extrapolate(3/4,aug-cc) def2-TZVP/C def2/J TightSCF NoFrozenCore output xyzfile=True scf maxiter 250 output Print[P_Hirshfeld] = 1 maxcore 4800 %pal nprocs 2 -0.96988 0.34822 -0.62166 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.62166 1.58013 0 1 C H 0.540908 -0.540908 0.811456 0.188544 0 1 C H 0.534939 -0.534939 0.805899 0.194101 0 1 C H 0.713225 -0.713225 0.740864 0.259136 0 1 C H 6.4054 0.5946 6.0000 1.0000 -0.4054 0.4054 1.6970 0.7039 0.7001 0.7001 0.9968 0.0037 0.7001 0 1 0 1 C H 6.4069 0.5931 6.0000 1.0000 -0.4069 0.4069 2.0516 0.7103 0.6396 0.6396 1.4119 0.0707 0.6396 0 1 0 1 C H 6.2787 0.7213 6.0000 1.0000 -0.2787 0.2787 1.8106 0.8295 0.8254 0.8254 0.9853 0.0041 0.8254 0 1 0.0000000 1.0000000 0 1 C H -0.405396 0.405396 1.047552 -0.047552 0.0000000 0 1 C H -0.406854 0.406854 1.017784 -0.017784 0.0000000 1.0000000 0 1 C H -0.278744 0.278744 1.051636 -0.051636 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 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 -308.2335 -23.9387 -12.8776 -11.5712 0.5194 0.7990 2.5743 2.6608 3.3117 3.9205 6.1850 7.2883 7.3855 8.2190 8.2241 10.0046 10.3717 10.4988 10.8847 15.3526 15.5349 16.5062 18.1811 23.7816 23.7817 23.9807 24.0895 25.8875 28.9124 28.9308 29.3613 29.4598 29.4930 29.5916 29.8154 35.1087 35.4298 35.6422 36.2180 36.2463 42.0101 47.5240 47.6983 55.0395 72.0934 72.5469 77.7311 84.2014 87.5910 87.6160 91.2825 91.2850 92.9879 92.9913 93.5598 93.5599 96.6724 99.3745 99.5913 103.1637 113.1719 113.1754 124.6793 124.8802 137.3306 137.6583 140.6286 148.1911 311.2484 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 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 -307.6082 -21.3754 -11.8407 0.8310 0.8418 1.5863 2.6928 3.5502 4.0698 4.4360 6.3012 7.4038 7.7277 8.5266 8.5269 10.1452 10.5281 10.8187 11.1179 15.7889 16.8051 17.8531 18.4661 24.0993 24.1407 24.1413 24.5570 26.3143 29.6257 29.6489 29.9062 29.9397 30.0731 30.3784 30.5575 35.1994 35.4423 35.9811 36.5741 36.6422 42.4192 47.8242 48.6536 55.4411 72.8449 74.1869 77.9460 84.6015 87.8221 88.8853 92.0099 92.0247 94.4853 94.5768 94.6511 94.6541 97.3645 99.5169 100.6429 103.4300 113.4162 113.4377 124.6259 124.9543 137.3989 138.1515 140.8129 148.3388 311.6985 DOWN 12.0107 AuxInfo=1/0/N:1/CRV:1.1/rA:2nC1H/rB:s1;/rC:.0868,0,0;-1.0338,0,0; -38.28212472 2.83348251 -41.11560724 -56.60056880 15.48496156 -76.52675569 38.24463097 2.00098037 0.759676 0.5 0.750000 0.009676 -38.282124561 -0.140530600 -38.422655161 0.010068396 UHF -0.003691887 0.759739 0.5 0.750000 0.009739 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 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 -308.2068 -23.9299 -12.8792 -11.5788 0.5012 0.7148 2.1976 2.2642 2.8257 3.4660 5.2785 5.9374 5.9672 6.3525 6.3581 7.7249 7.8637 8.0078 9.2545 11.6110 12.1631 13.1584 14.9924 17.1034 17.1871 17.9927 17.9928 20.1933 20.5722 20.5727 21.0423 21.2354 21.2757 22.6734 22.7101 24.2729 25.0474 25.0586 25.0791 25.1850 29.5104 34.3493 34.7307 39.1777 45.1762 45.1776 45.7802 45.9902 46.4276 52.1029 52.6218 52.6420 53.5113 53.5370 57.6416 57.6664 57.6681 58.0259 58.0345 59.3138 59.4105 61.4186 61.4272 61.7493 61.7496 62.4627 64.6939 65.0526 65.6047 65.6093 65.6132 65.8364 66.0792 72.2516 72.4454 79.4086 87.5395 94.5839 94.9138 96.2284 96.2374 108.8850 112.2432 112.5217 112.7327 159.3354 159.3708 159.5613 159.7763 160.6405 160.6439 161.3005 161.3012 162.4757 168.7891 169.1389 169.9621 170.4759 173.5749 173.5822 176.0879 176.0886 176.3860 178.9017 178.9567 182.6147 184.3932 184.3933 196.7938 198.6995 199.0919 208.4824 208.4840 224.0846 224.3137 226.0829 242.9486 242.9507 248.4702 253.8776 254.1329 270.8977 271.2991 281.6364 329.1455 627.9935 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 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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 -307.5763 -21.3668 -11.8439 0.7426 0.8044 1.4666 2.2881 3.0483 3.5864 3.8985 5.3477 5.9756 6.2213 6.5162 6.5321 7.7642 8.0465 8.2690 9.5004 11.7699 13.4086 14.3053 15.2782 17.1884 17.5566 18.2715 18.2844 20.5001 20.8002 20.8013 21.1876 21.8885 22.0109 22.7207 23.2338 24.3514 25.0957 25.3974 25.4363 25.5326 29.7832 34.8427 35.4994 39.4170 45.2972 45.3000 46.1312 46.5127 46.8959 52.2518 52.7552 52.7760 53.6611 54.5911 58.0410 58.0420 58.1113 58.7016 58.7197 59.5602 60.4259 62.2896 62.4591 62.4660 62.5580 63.1324 64.7224 65.4413 65.6630 65.9177 65.9288 66.2060 66.6724 72.2981 72.9804 79.8228 87.7591 94.5917 95.1304 96.4571 96.4811 109.0344 112.3463 112.9989 113.1736 159.6657 159.7563 159.7639 160.8744 161.1209 161.3328 162.0273 162.0320 162.8317 168.9418 169.9484 170.0891 171.2802 174.5891 174.6291 176.7816 177.1713 177.1797 179.7247 179.9387 182.9001 184.5236 184.5238 196.9230 198.8787 200.0073 208.6637 208.6705 224.0575 224.4035 226.1297 242.9603 242.9634 248.5628 253.8552 254.2064 270.9384 271.5849 281.6887 329.2102 628.4013 DOWN -38.283954771 -0.158390441 -38.442345212 0.010199877 UHF -0.004098045 0.0000000 0 1 C H -0.279670 0.279670 1.023459 -0.023459 0 1 C H 0.706284 -0.706284 0.738617 0.261383 0 1 C H 6.2797 0.7203 6.0000 1.0000 -0.2797 0.2797 2.1667 0.8455 0.7700 0.7700 1.3967 0.0755 0.7700 0 1 aug-cc-pVTZ aug-cc-pVQZ -38.282124561 -38.283954771 3/4 -38.284447002 MDCI MDCI aug-cc-pVTZ aug-cc-pVQZ -0.144222488 -0.162488486 3/4 -0.175491858 -38.459938859351 -0.96988 0.40872 -0.56116 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.56116 1.42635 MDCI