Orca 3.0.1 RELEASE 1 2 3 7s4p1d 7s4p1d 4s1p 3s2p1d 3s2p1d 2s1p 0 1 2 3 4 5 6 7 C C O O H H H H 1 1 2 2 3 3 3 3 56.0202 Method Hartree-Fock(GTOs) IntName run HFTyp RHF Charge 0 Mult 1 NEL 32 Dim 76 ENuc 120.1744899431 Eh CNVDIIS on DIISMaxIt 12 DIISStart 0.200000 DIISMaxEq 5 DIISBfac 1.050 DIISMaxC 10.000 CNVNR off 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 LIBINT DirectResetFreq 20 Thresh 2.500e-11 Eh TCut 2.500e-12 Eh ConvCheckMode Total+1el-Energy TolE 1.000e-08 Eh 1-El. energy change 1.000e-05 Eh TolG 1.000e-05 TolX 1.000e-05 TolErr 5.000e-07 Smallest eigenvalue 3.684e-03 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 0.000 sec Total time needed 0.002 sec 0 1 RHF MP2 CCSD CCSD(T) def2-SVP TightSCF PAL NPROCS 8 END -3.67370 3.26590 -0.40780 -0.69522 0.19976 -0.49546 -0.72653 0.35500 -0.37153 0.74149 1.88473 0 1 2 3 4 5 6 7 C C O O H H H H 0.210224 -0.057183 -0.128197 -0.274645 0.046651 0.047292 0.041372 0.114486 0 1 2 3 4 5 6 7 C C O O H H H H 5.6038 6.0808 8.3720 8.4050 0.9214 0.9210 0.9223 0.7738 6.0000 6.0000 8.0000 8.0000 1.0000 1.0000 1.0000 1.0000 0.3962 -0.0808 -0.3720 -0.4050 0.0786 0.0790 0.0777 0.2262 4.1064 3.8648 2.0310 2.0554 0.9862 0.9862 0.9913 0.9957 4.1064 3.8648 2.0310 2.0554 0.9862 0.9862 0.9913 0.9957 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.9835 1.0941 1.9968 0.9695 0.9690 0.9827 0.9431 0 1 0 2 0 3 1 4 1 5 1 6 2 7 -0.0000000 0 1 2 3 4 5 6 7 C C O O H H H H 0.396199 -0.080764 -0.371960 -0.404965 0.078565 0.079014 0.077706 0.226206 56.0202 -227.63588341 120.17448994 -347.81037335 -549.43797415 201.62760079 -454.26537650 226.62949308 2.00444069 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 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 -560.7793 -559.1252 -310.0844 -306.3610 -39.2673 -36.4439 -27.5643 -22.1130 -19.0197 -18.4664 -17.6039 -15.8779 -15.5182 -15.1882 -13.0977 -12.4072 4.6127 4.7176 5.5013 6.8058 7.2284 10.1803 11.1457 12.9320 17.2006 17.6618 18.5653 19.5594 20.1080 21.6608 23.1561 23.2963 24.0094 24.3739 25.5379 28.3151 31.3016 33.4318 33.6975 35.7667 37.8482 39.8501 39.9710 41.9821 44.4562 45.2988 48.1090 49.5089 50.2734 51.8418 52.7424 54.2694 55.4629 55.9800 59.9738 61.3187 62.7345 64.0568 66.9950 71.2407 72.7404 74.6265 76.8440 81.5286 82.1450 83.9339 86.7723 87.1330 88.4702 90.2564 94.4012 97.2213 97.5359 105.5367 109.5107 113.1575 -228.276377072 0.015275661 -0.019986933 -0.685813096 -228.301709575 -228.321696508 -0.0000000 0 1 2 3 4 5 6 7 C C O O H H H H 0.163778 -0.079254 -0.254724 -0.236250 0.071628 0.072145 0.068634 0.194043 0 1 2 3 4 5 6 7 C C O O H H H H 0.083449 -0.076199 -0.072780 -0.164881 0.046116 0.046723 0.041178 0.096393 0 1 2 3 4 5 6 7 C C O O H H H H 5.8362 6.0793 8.2547 8.2362 0.9284 0.9279 0.9314 0.8060 6.0000 6.0000 8.0000 8.0000 1.0000 1.0000 1.0000 1.0000 0.1638 -0.0793 -0.2547 -0.2362 0.0716 0.0721 0.0686 0.1940 4.3604 3.9623 2.3704 2.4649 1.0033 1.0031 1.0105 1.0282 4.0330 3.6517 2.0108 2.0662 0.9359 0.9357 0.9445 0.9659 0.3274 0.3105 0.3596 0.3987 0.0673 0.0674 0.0660 0.0623 0.9306 1.0900 1.9696 0.9140 0.9138 0.9265 0.8996 0 1 0 2 0 3 1 4 1 5 1 6 2 7 -228.321696508268 -3.67370 3.43552 -0.23818 -0.69522 0.30001 -0.39520 -0.72653 0.43718 -0.28935 0.54464 1.38438