Orca 5.0.4 RELEASE 1 2 19s6p3d2f 6s3p2d 5s4p3d2f 4s3p2d 0 1 2 C H H 1 2 2 12.0107 AuxInfo=1/0/N:1/CRV:1.2/rA:3nC2HH/rB:s1;s1;/rC:-.0214,-.0154,.0551;1.053,-.0014,.005;-.7982,.1854,-.6612; Method Hartree-Fock(GTOs) IntName CH2_T_sp_orca HFTyp UHF Charge 0 Mult 3 NEL 8 Dim 92 ENuc 6.1717683660 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 1.273e-04 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 Method Hartree-Fock(GTOs) IntName CH2_T_sp_orca HFTyp UHF Charge 0 Mult 3 NEL 8 Dim 172 ENuc 6.1717683660 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 4.169e-05 Time for diagonalization 0.004 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.003 sec Total time needed 0.007 sec 6 1 1 12.0107 AuxInfo=1/0/N:1/CRV:1.2/rA:3nC2HH/rB:s1;s1;/rC:-.0214,-.0154,.0551;1.053,-.0014,.005;-.7982,.1854,-.6612; 0 3 SP DLPNO-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 4 0 1 2 C H H 0.795688 -0.397791 -0.397897 1.371539 0.314200 0.314260 0 1 2 C H H 6.8948 0.5526 0.5525 6.0000 1.0000 1.0000 -0.8948 0.4474 0.4475 3.4008 0.8107 0.8106 1.5297 0.8041 0.8040 1.8712 0.0066 0.0066 0.7649 0.7648 0 1 0 2 0.0000000 2.0000000 0 1 2 C H H -0.894813 0.447355 0.447458 2.056376 -0.028215 -0.028160 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 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 -306.5601 -25.8543 -16.8485 -12.3002 -11.1378 0.8305 1.2282 2.4165 2.5562 3.7324 3.8098 5.5176 6.1867 7.0637 7.7277 7.8527 9.1103 9.1357 9.2934 10.1163 10.7599 11.1795 11.3408 11.8045 14.8096 15.7459 19.0558 20.0993 21.7302 23.0083 23.8483 23.9909 24.9552 25.6539 26.1052 26.6734 27.0250 27.7674 28.0498 29.1515 29.2249 29.8037 29.9173 34.1452 34.2350 37.2241 37.7191 39.3896 39.4049 41.9132 42.2104 44.3380 44.5751 52.4592 52.5464 55.9242 56.8855 61.5042 77.7864 77.9786 80.4256 80.8504 87.1451 90.9944 92.4878 93.2358 93.2675 93.3219 95.5702 96.9226 97.1831 98.3499 102.3913 104.5592 109.3602 114.3911 115.1867 115.5254 115.6974 125.9913 126.6523 128.4600 134.0584 134.2454 142.7094 143.9343 144.4926 154.5988 160.8368 165.2105 172.7424 406.2405 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 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 -305.2798 -21.1968 -16.0186 0.8883 1.2410 1.5831 1.7848 3.7801 3.9695 4.3059 4.8582 5.7871 6.4945 7.3126 8.5433 8.5756 9.1775 9.9210 10.1107 10.2973 11.3541 11.6058 11.8491 12.3036 15.9415 18.3616 19.8264 21.5518 22.1073 23.5876 24.9202 25.0637 25.2128 26.2818 26.3648 27.2771 27.3387 27.9614 28.4463 30.0917 30.9031 30.9872 31.2629 35.1892 35.2584 37.8106 38.2841 39.7065 40.1556 42.7640 43.0786 45.0949 46.0339 52.9833 53.2116 56.5372 57.2418 62.5267 78.0607 80.0439 81.5618 82.7347 88.5086 93.5505 93.9740 94.4675 94.7691 95.7296 96.7958 98.0664 98.6140 99.4296 103.5264 105.0505 109.9544 115.0470 115.6703 116.0636 116.2390 126.2075 126.7929 128.5039 134.0482 134.5785 143.3493 144.2462 145.1081 155.1167 161.1647 165.6076 173.1305 407.1166 DOWN 12.0107 AuxInfo=1/0/N:1/CRV:1.2/rA:3nC2HH/rB:s1;s1;/rC:-.0214,-.0154,.0551;1.053,-.0014,.005;-.7982,.1854,-.6612; -38.93815994 6.17176837 -45.10992831 -63.93687829 18.82694998 -77.84080411 38.90264417 2.00091294 2.016204 1.0 2.000000 0.016204 QR-MO GENERATION Dim = 92 Mult = 3 NEl = 8 N(DOMO) = 3 N(SOMO) = 2 N(VMO) = 87 DLPNO BASED -0.003710938 -0.164252458 -39.092951395 -39.096662333 2.016257 1.0 2.000000 0.016257 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 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 -306.5366 -25.8487 -16.8475 -12.3047 -11.1440 0.7482 1.1071 2.0100 2.1723 3.3755 3.4134 4.8958 4.9533 5.8314 6.1384 6.1666 7.0686 7.2662 7.4314 8.1027 8.4173 8.4755 9.1258 10.1591 12.3031 12.5762 13.3418 15.4448 16.0576 17.3113 17.3954 18.5776 19.1100 19.1751 19.1810 19.9809 20.6419 20.6825 20.9749 21.0215 21.3477 21.6369 23.5377 24.5009 24.5744 25.2062 25.8825 27.7952 28.8693 28.9812 30.8810 31.1036 33.2815 38.3547 39.0058 39.9196 40.2609 41.1514 45.6274 45.7508 46.1975 46.4379 46.5916 47.9129 47.9951 49.2896 51.7822 52.3359 52.9696 53.2523 53.5713 55.2642 55.5377 55.8888 58.2012 58.3388 59.1604 59.9439 61.3366 61.8025 62.1858 62.4681 62.7235 63.9070 65.1920 66.4865 66.5894 67.5949 67.6707 69.7733 70.5427 71.0698 75.4991 75.7027 76.5699 78.2751 82.5003 90.0789 90.2204 94.5025 95.9271 96.3200 96.8158 99.6553 103.4660 105.3308 105.4693 108.8890 113.6582 114.8893 115.6247 117.1457 117.3591 125.1131 131.6889 159.0139 160.9678 161.0667 161.1096 162.2463 162.2975 163.6858 164.4528 166.7012 167.2795 173.6613 173.7605 173.9807 174.0254 175.2544 176.0215 181.1113 181.5409 185.8949 185.9733 186.6582 188.0307 192.2060 194.9093 195.7291 201.9471 207.1449 207.2878 207.9045 215.0595 218.1507 223.1858 224.3388 227.6148 229.1572 230.4947 230.5838 233.0679 244.0515 249.3904 249.7963 251.5946 252.8796 254.1171 259.2953 262.3433 264.0208 270.9667 283.3131 284.7322 286.5568 287.1688 300.2276 304.9923 330.6638 361.5611 700.3022 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 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 -305.2486 -21.1928 -16.0219 0.7983 1.1170 1.4344 1.6187 3.4154 3.5629 3.6951 4.2719 5.0779 5.1194 6.0060 6.5352 6.5372 7.4582 7.8337 8.0987 8.1784 8.5389 9.1153 9.6222 10.5709 12.9943 13.8949 14.8635 16.5766 16.7778 18.2448 18.2835 18.6975 19.3543 19.3573 19.3865 20.7133 20.8047 21.0929 21.3242 21.7982 22.0422 22.2730 24.2879 25.1965 25.3599 25.4881 26.2581 28.4835 29.0265 29.5792 31.3968 32.1842 34.7599 38.5536 39.5570 40.1323 40.8677 41.7584 45.8805 45.9282 46.7156 46.7304 47.4867 48.0366 48.0913 50.0743 52.0726 52.5568 53.0372 53.5993 54.4115 55.3936 56.0615 56.4544 59.3930 60.1228 60.8522 60.9523 62.2214 63.2040 63.2823 63.3692 64.1094 65.1913 65.6020 67.1205 67.1545 68.2967 68.3878 70.6000 71.1586 71.6380 75.9959 76.2425 77.0438 78.8339 83.2064 90.2564 90.6483 94.8550 96.3956 96.7708 97.0839 100.0092 103.6633 105.8790 105.8820 109.2550 113.9550 115.5030 116.4136 117.7832 118.0390 125.7604 132.0055 160.0421 161.6147 161.7229 161.9798 163.3769 163.4889 164.8156 165.1950 167.6225 168.5159 174.5761 174.6440 175.2518 175.4645 177.0184 177.6954 182.2023 182.2788 186.3252 186.3328 187.2879 188.4151 192.8110 195.8576 196.4492 203.1455 207.5028 207.8513 208.9914 215.3439 218.4392 223.2706 224.4671 227.8965 229.2630 230.6765 230.6851 233.2184 244.1018 249.5386 249.8976 251.7120 252.9645 254.1767 259.4415 262.4524 264.0723 271.0504 283.6647 285.1249 286.8660 287.3471 300.3690 305.2446 330.8959 361.7051 701.0505 DOWN -0.0000000 2.0000000 0 1 2 C H H -0.711714 0.355826 0.355888 2.162620 -0.081312 -0.081308 0 1 2 C H H 1.083616 -0.541751 -0.541865 1.187814 0.406063 0.406123 0 1 2 C H H 6.7117 0.6442 0.6441 6.0000 1.0000 1.0000 -0.7117 0.3558 0.3559 3.6027 0.8965 0.8964 1.7045 0.8835 0.8835 1.8982 0.0130 0.0130 0.8523 0.8522 0 1 0 2 DLPNO BASED -0.004112562 -0.182075774 -39.112522039 -39.116634602 aug-cc-pVTZ aug-cc-pVQZ -38.932409874 -38.934558828 3/4 -38.935136784 MDCI MDCI aug-cc-pVTZ aug-cc-pVQZ -0.164252458 -0.182075774 3/4 -0.194764005 -39.129900789083 0.23904 -0.15952 0.07952 0.17261 -0.11517 0.05744 -0.61557 0.41072 -0.20485 0.22712 0.57730