Orca 5.0.4 RELEASE 1 2 15s8p3d2f1g 7s3p2d1f 7s4p3d2f1g 4s3p2d1f 0 1 2 3 4 C H H H H 1 2 2 2 2 12.0107 AuxInfo=1/0/N:1/rA:5nCHHHH/rB:s1;s1;s1;s1;/rC:-4.5202,2.7921,-.0076;-3.4869,3.0571,-.1872;-5.0329,3.6286,.4481;-4.5634,1.9383,.6552;-4.9973,2.5445,-.9463; Method Hartree-Fock(GTOs) RI-approximation to the Coulomb term is turned on functions 93 RIJ-COSX (HFX calculated with COS-X)) on IntName CH4_hess_orca HFTyp RHF Charge 0 Mult 1 NEL 10 Dim 177 ENuc 13.5381442909 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 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 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 TolG 1.000e-05 TolX 1.000e-05 TolErr 5.000e-07 Smallest eigenvalue 1.337e-04 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 0.002 sec Total time needed 0.007 sec 6 1 1 1 1 12.0107 AuxInfo=1/0/N:1/rA:5nCHHHH/rB:s1;s1;s1;s1;/rC:-4.5202,2.7921,-.0076;-3.4869,3.0571,-.1872;-5.0329,3.6286,.4481;-4.5634,1.9383,.6552;-4.9973,2.5445,-.9463; 0 1 RIJCOSX NumFreq NoFrozenCore MP2 DEF2-QZVPP DEF2-QZVPP/C output xyzfile=True scf maxiter 250 output Print[P_Hirshfeld] = 1 maxcore 4800 %pal nprocs 4 0.00014 0.00021 0.00035 -0.00000 -0.00005 -0.00006 0.00003 0.00016 0.00019 0.00041 0.00103 0.00014 0.00020 0.00035 -0.00000 -0.00005 -0.00006 0.00003 0.00016 0.00020 0.00040 0.00102 MP2 UNRELAXED 0 1 2 3 4 C H H H H 0.336950 -0.084218 -0.084239 -0.084232 -0.084261 0 1 2 3 4 C H H H H 0.338555 -0.084619 -0.084640 -0.084633 -0.084663 0 1 2 3 4 C H H H H 6.3287 0.9171 0.9178 0.9175 0.9189 6.0000 1.0000 1.0000 1.0000 1.0000 -0.3287 0.0829 0.0822 0.0825 0.0811 3.9363 0.9948 0.9959 0.9952 0.9957 3.9363 0.9948 0.9959 0.9952 0.9957 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.9835 0.9844 0.9840 0.9844 0 1 0 2 0 3 0 4 0 1 2 3 4 C H H H H 6.3329 0.9161 0.9168 0.9165 0.9178 6.0000 1.0000 1.0000 1.0000 1.0000 -0.3329 0.0839 0.0832 0.0835 0.0822 4.0407 1.0058 1.0068 1.0062 1.0067 3.7660 0.9503 0.9513 0.9507 0.9511 0.2747 0.0555 0.0555 0.0555 0.0556 0.9409 0.9418 0.9414 0.9418 0 1 0 2 0 3 0 4 0.0000000 0 1 2 3 4 C H H H H -0.328691 0.082874 0.082185 0.082490 0.081142 0.0000000 0 1 2 3 4 C H H H H -0.332926 0.083927 0.083241 0.083545 0.082213 0.00 0.00 0.00 0.00 0.00 0.00 1349.58 1349.75 1349.85 1584.19 1584.43 3086.26 3225.42 3225.50 3225.60 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 -0.007927 -0.055043 -0.111219 0.024890 0.262858 0.542821 0.266339 -0.105734 0.336324 0.044907 0.375728 0.456187 -0.241682 0.123016 -0.010081 0.100316 0.062742 -0.038206 0.145258 -0.142591 0.075434 -0.446945 -0.370455 0.149825 -0.469790 0.037282 -0.079778 -0.423861 -0.271853 0.309765 -0.073039 0.092158 -0.040406 0.136885 -0.503196 0.234125 0.117598 -0.060571 0.406952 0.375904 -0.027170 -0.130235 0.239926 -0.507190 -0.029376 -0.000000 -0.000105 -0.000174 -0.144952 0.331633 -0.344637 0.274715 -0.057281 0.414590 -0.496341 0.050854 0.033237 0.366583 -0.323955 -0.101112 0.000032 -0.000037 -0.000075 -0.029797 0.354261 0.352173 0.344406 0.311520 -0.184951 -0.056618 -0.302518 -0.393620 -0.258371 -0.362826 0.227288 -0.000087 0.000026 0.000073 -0.476448 -0.122247 0.082644 0.237237 -0.387621 -0.210833 0.019757 0.395110 -0.306422 0.220485 0.114451 0.433740 -0.092669 0.001781 0.003299 0.786082 0.206185 -0.139034 0.192790 -0.341124 -0.185364 -0.014998 0.032032 -0.024014 0.140342 0.081683 0.309098 0.002424 0.090777 0.018885 -0.193105 -0.033411 0.037012 0.346044 -0.547697 -0.303686 -0.022442 -0.433764 0.352706 -0.159383 -0.066795 -0.311059 0.002863 -0.018966 0.090738 0.154552 0.036211 -0.010518 0.100043 -0.165637 -0.072176 0.027120 0.522995 -0.392400 -0.315835 -0.167576 -0.606109 6 7 8 9 10 11 12 13 14 1349.58 1349.75 1349.85 1584.19 1584.43 3086.26 3225.42 3225.50 3225.60 0.000581 0.000582 0.000581 0.000000 0.000000 0.000000 0.000279 0.000279 0.000273 0.001462 0.010515 0.021641 -0.019486 -0.012224 0.007300 0.014087 -0.017929 0.007811 0.000111 -0.000005 -0.000078 -0.000029 0.000039 -0.000108 -0.000086 0.000001 -0.000010 -0.016690 0.000340 0.000592 0.000472 0.016351 0.003439 0.000492 -0.003481 0.016136 12.0107 AuxInfo=1/0/N:1/rA:5nCHHHH/rB:s1;s1;s1;s1;/rC:-4.5202,2.7921,-.0076;-3.4869,3.0571,-.1872;-5.0329,3.6286,.4481;-4.5634,1.9383,.6552;-4.9973,2.5445,-.9463; -40.21692063 13.53814429 -53.75506492 -79.93362715 26.17856224 -80.42872138 40.21180075 2.00012732 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -304.8260 -25.7318 -14.8800 -14.8797 -14.8791 2.9728 5.0276 5.0279 5.0283 5.8093 5.8097 5.8099 12.8310 13.1389 13.1401 13.1420 14.7490 14.7502 15.4977 21.5087 21.5098 21.5115 22.5687 22.5691 22.5693 24.1914 24.1951 24.1954 29.4259 29.4278 29.4281 31.4729 32.9194 32.9195 32.9398 32.9402 32.9409 37.2193 44.1405 44.1417 44.1425 52.2273 52.2311 55.5491 55.5498 55.5500 57.4783 57.4801 57.4829 61.1984 64.2416 64.2426 64.2437 64.3849 64.3891 64.3915 67.7606 67.7628 73.7929 75.0141 75.0142 75.3301 75.3357 75.3390 80.6578 80.6590 80.6601 85.0086 85.0119 85.0124 87.8584 87.8594 87.8626 87.9436 94.0929 94.1000 94.1043 94.2363 94.2399 94.2451 101.0475 111.0860 111.0984 111.1030 112.7467 112.7481 119.7770 119.7797 119.7865 152.8815 152.8857 155.7581 155.7599 155.7604 162.5853 164.6229 164.6247 164.6279 169.1929 169.8102 169.8120 169.8188 172.4683 172.4687 172.4706 176.6336 176.6348 176.6387 179.7542 182.5901 182.5926 182.5969 187.1115 188.5777 188.5847 188.5876 190.4146 190.4164 199.1445 206.5191 206.5233 206.5256 207.9961 207.9977 210.3009 210.3015 210.3022 215.6994 215.7016 215.7054 217.8721 217.8734 218.8087 218.8117 218.8149 221.2874 221.2886 221.2894 230.2656 232.4656 235.5934 235.5940 237.5695 237.5752 237.5801 238.0847 238.0858 238.0869 238.2763 238.2772 238.2784 249.5222 249.5282 249.5331 254.3658 254.3691 254.3711 267.5365 267.5397 274.4391 274.4411 274.4478 278.0281 278.0289 285.0982 285.1033 285.1097 287.7646 298.4863 298.4873 298.4890 325.0890 325.1008 325.1086 388.3785 818.8054 4096.5814 0.0000000 0 1 2 3 4 C H H H H -0.406841 0.102410 0.101712 0.102024 0.100695 0 1 2 3 4 C H H H H 0.323643 -0.080890 -0.080911 -0.080908 -0.080934 0 1 2 3 4 C H H H H 6.4068 0.8976 0.8983 0.8980 0.8993 6.0000 1.0000 1.0000 1.0000 1.0000 -0.4068 0.1024 0.1017 0.1020 0.1007 4.0297 1.0090 1.0100 1.0094 1.0099 3.7565 0.9541 0.9552 0.9546 0.9551 0.2732 0.0548 0.0548 0.0548 0.0549 0.9385 0.9395 0.9391 0.9395 0 1 0 2 0 3 0 4 -40.451660336790 0.00014 0.00021 0.00035 -0.00000 -0.00004 -0.00004 0.00003 0.00016 0.00019 0.00040 0.00102 MP2 RELAXED 298.15 1.00 16.04 -40.45166034 0.04551912 0.00003434 0.00141627 0.00141627 -40.40327434 0.00286688 0.04551912 0.04838600 -40.40327434 0.00094421 -40.40233013 0.00000000 0.00003946 0.00647859 0.01627961 0.02279766 -40.40233013 -0.02279766 -40.42512779 0.02653255