Orca 5.0.4 RELEASE 1 25s9p5d4f3g2h 7s6p5d4f3g2h 0 C 1 12.0107 AuxInfo=1/0/N:1/rA:1nC0/rB:/rC:; Method Hartree-Fock(GTOs) IntName C_sp_orca HFTyp UHF Charge 0 Mult 3 NEL 6 Dim 127 ENuc 0.0000000000 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 1.575e-03 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 0.003 sec 6 12.0107 AuxInfo=1/0/N:1/rA:1nC0/rB:/rC:; 0 3 SP DLPNO-CCSD(T) aug-cc-pV5Z aug-cc-pV5Z/C TightSCF NoFrozenCore output xyzfile=True scf maxiter 250 output Print[P_Hirshfeld] = 1 maxcore 4800 %pal nprocs 2 12.0107 AuxInfo=1/0/N:1/rA:1nC0/rB:/rC:; -37.69368986 0.00000000 -37.69368986 -50.45056639 12.75687653 -75.38721371 37.69352384 2.00000440 2.010448 1.0 2.000000 0.010448 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 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 -308.7272 -22.5643 -11.9483 -11.9483 0.4417 1.7991 1.7991 2.0213 2.3036 5.7882 5.8010 5.8010 5.8555 5.8555 8.0107 8.0107 8.9907 11.6617 15.1663 15.1930 15.1930 15.2747 15.2747 15.4136 15.4136 17.9743 17.9743 18.1772 18.1772 18.2689 26.0087 26.0087 26.9754 42.5186 42.5521 42.5521 42.6533 42.6533 42.8231 42.8231 43.0618 43.0618 44.4463 44.4941 44.4941 44.6378 44.6378 44.8767 44.8767 45.0208 47.1101 47.1101 47.3734 47.3734 47.5170 73.7914 73.7914 74.1016 94.7732 94.8095 94.8095 94.9187 94.9187 95.1014 95.1014 95.3588 95.3588 95.6925 95.6925 110.7632 110.8239 110.8239 110.8397 110.9210 110.9210 111.0063 111.0063 111.1649 111.1649 111.3110 111.3110 111.5725 111.5725 111.7382 111.7382 122.5057 122.5609 122.5609 122.7393 122.7393 163.6419 231.2092 231.4529 231.4529 242.8004 242.8586 242.8586 243.0334 243.0334 243.3258 243.3258 243.7370 243.7370 244.2690 244.2690 273.4934 273.6089 273.6089 273.9565 273.9565 274.5403 274.5403 281.5695 281.6545 281.6545 281.9098 281.9098 282.3367 282.3367 282.9371 282.9371 324.8861 325.0593 325.0593 325.5877 325.5877 928.7052 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 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 -307.5014 -15.8757 0.9034 1.3784 1.3784 2.2339 2.7152 3.6776 3.6776 5.8682 5.9201 5.9201 6.0890 6.0890 9.4282 10.2935 10.2935 12.5623 15.2549 15.2953 15.2953 15.4172 15.4172 15.6270 15.6270 18.8674 19.0479 19.0479 19.6563 19.6563 27.5082 28.6519 28.6519 42.6941 42.7408 42.7408 42.8818 42.8818 43.1199 43.1199 43.4605 43.4605 44.9110 45.0264 45.0264 45.3755 45.3755 45.9729 45.9729 46.6219 48.7010 49.0347 49.0347 50.1447 50.1447 74.6982 76.2246 76.2246 95.0108 95.0588 95.0588 95.2032 95.2032 95.4453 95.4453 95.7870 95.7870 96.2316 96.2316 111.2535 111.3487 111.3487 111.6359 111.6359 111.6906 111.8816 111.8816 112.1192 112.1192 112.4599 112.4599 112.8075 112.8075 113.4455 113.4455 123.7051 124.1294 124.1294 125.4742 125.4742 165.0259 231.6690 233.0572 233.0572 243.2727 243.3518 243.3518 243.5896 243.5896 243.9875 243.9875 244.5481 244.5481 245.2750 245.2750 274.3345 274.5491 274.5491 275.1972 275.1972 276.2941 276.2941 282.2516 282.3817 282.3817 282.7731 282.7731 283.4293 283.4293 284.3565 284.3565 325.6569 326.0532 326.0532 327.2738 327.2738 929.2199 DOWN -0.0000000 2.0000000 0 C -0.000000 2.000000 0 C -0.000000 2.000000 QR-MO GENERATION Dim = 127 Mult = 3 NEl = 6 N(DOMO) = 2 N(SOMO) = 2 N(VMO) = 123 DLPNO BASED -0.002842904 -0.130961805 -37.816637554 -37.819480458 -37.819480457869 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000