Orca 5.0.1 RELEASE 1 2 3 11s6p2d1f 5s2p1d 11s6p2d1f 5s3p2d1f 3s2p1d 5s3p2d1f 0 1 2 3 4 5 C H H H O H 1 2 2 2 3 2 28.0101 AuxInfo=1/0/N:1,5/rA:6CHHHOH/rB:s1;s1;s1;s1;s5;/rC:;;;;;; Method Hartree-Fock(GTOs) IntName MeOH_Ehigh HFTyp RHF Charge 0 Mult 1 NEL 18 Dim 118 ENuc 40.4558280747 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) 2.000e-06 Converg. threshold II (energy diff.) 1.000e-09 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 on SOSCFMaxIt 150 SOSCFStart 0.003300 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 125 SCFMode Direct Integral package SHARK and LIBINT hybrid scheme DirectResetFreq 20 Thresh 1.000e-12 Eh TCut 1.000e-14 Eh ConvCheckMode Total+1el-Energy ConvForced 1 TolE 1.000e-09 Eh 1-El. energy change 1.000e-06 Eh TolG 2.000e-06 TolX 2.000e-06 TolErr 1.000e-08 Smallest eigenvalue 5.835e-04 Time for diagonalization 0.008 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.012 sec Total time needed 0.021 sec 0 1 DLPNO-CCSD(T) def2-TZVPP def2-TZVPP/C VeryTightSCF TightPNO maxcore 8192 pal nprocs 8 28.0101 AuxInfo=1/0/N:1,5/rA:6CHHHOH/rB:s1;s1;s1;s1;s5;/rC:;;;;;; -115.09522773 40.45582807 -155.55105581 -237.17326084 81.62220503 -230.07653992 114.98131219 2.00099073 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 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -559.2895 -306.6499 -36.9726 -25.1588 -18.8388 -16.8749 -16.1845 -13.6453 -12.2392 3.7089 4.8053 6.2653 6.2957 6.9086 8.9367 9.2039 12.4736 14.1673 15.1678 15.9895 16.4519 17.6443 17.9956 18.5050 19.6215 21.8816 22.5939 24.3580 25.2173 28.8138 29.0454 31.1399 31.1654 33.3362 34.6199 34.7931 37.1532 39.3291 40.0205 41.0898 42.1350 44.8892 45.6881 47.8466 52.9164 55.0898 58.2127 58.4835 59.2963 62.2071 65.3328 66.1718 76.3861 76.9528 77.6038 79.0814 83.5296 83.7224 84.5831 85.6256 86.2659 87.2631 88.1182 89.7572 91.0801 92.5301 95.2364 98.3161 98.6184 99.7740 101.6192 102.0191 103.0345 104.1512 106.7303 108.1770 108.5404 110.6534 111.5254 112.6688 115.8760 115.9906 117.9847 119.4942 121.0446 121.1857 122.5105 125.0659 126.6035 129.3568 132.2250 134.2664 136.1854 139.8823 143.4439 145.0097 146.5551 147.7594 150.9417 151.3499 153.2966 154.2786 158.9221 161.3911 166.1812 168.6728 175.3763 176.7204 190.8743 194.1588 196.2114 197.5714 200.5036 204.4395 215.0499 216.0164 669.9051 1235.0220 0.0000000 0 1 2 3 4 5 C H H H O H 0.044387 0.065410 0.053792 0.053792 -0.432983 0.215602 0 1 2 3 4 5 C H H H O H -0.050529 0.001687 -0.011707 -0.011707 0.218387 -0.146131 0 1 2 3 4 5 C H H H O H 5.9556 0.9346 0.9462 0.9462 8.4330 0.7844 6.0000 1.0000 1.0000 1.0000 8.0000 1.0000 0.0444 0.0654 0.0538 0.0538 -0.4330 0.2156 3.9337 0.9908 0.9879 0.9879 1.8999 1.0174 3.9337 0.9908 0.9879 0.9879 1.8999 1.0174 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.9975 1.0006 1.0006 0.9208 1.0000 0 1 0 2 0 3 0 4 4 5 -115.095227731 -115.541105755 0.008559783 DLPNO BASED -0.014064908 -0.459942933 -115.541105755 -115.555170664 -115.555170663900 2.15029 -1.76067 0.38962 0.73036 -0.14961 0.58075 -0.00001 0.00001 0.00000 0.69934 1.77758