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;-3.4769,3.0596,-.189;-5.0379,3.6366,.4524;-4.5639,1.93,.6616;-5.002,2.5421,-.9553; 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_opt_orca HFTyp RHF Charge 0 Mult 1 NEL 10 Dim 177 ENuc 13.4083324594 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 1.404e-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 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_opt_orca HFTyp RHF Charge 0 Mult 1 NEL 10 Dim 177 ENuc 13.5381442973 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 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 0.003 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;-3.4769,3.0596,-.189;-5.0379,3.6366,.4524;-4.5639,1.93,.6616;-5.002,2.5421,-.9553; 0 1 Opt RIJCOSX NoFrozenCore MP2 DEF2-QZVPP DEF2-QZVPP/C output xyzfile=True scf maxiter 250 output Print[P_Hirshfeld] = 1 maxcore 4800 %pal nprocs 4 12.0107 AuxInfo=1/0/N:1/rA:5nCHHHH/rB:s1;s1;s1;s1;/rC:-4.5202,2.7921,-.0076;-3.4868,3.0571,-.1872;-5.033,3.6287,.4481;-4.5634,1.9382,.6553;-4.9974,2.5445,-.9464; 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 -40.451382093779 -40.451660886334 0 1 2 3 4 C H H H H 0.318684 -0.079647 -0.079683 -0.079657 -0.079697 0 1 2 3 4 C H H H H 0.320332 -0.080059 -0.080094 -0.080069 -0.080109 0 1 2 3 4 C H H H H 0.304854 -0.076189 -0.076225 -0.076203 -0.076238 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 6.3264 0.9179 0.9182 0.9181 0.9194 6.0000 1.0000 1.0000 1.0000 1.0000 -0.3264 0.0821 0.0818 0.0819 0.0806 3.9354 0.9948 0.9957 0.9951 0.9955 3.9354 0.9948 0.9957 0.9951 0.9955 0.0000 0.0000 0.0000 -0.0000 0.0000 0.9833 0.9842 0.9838 0.9842 0 1 0 2 0 3 0 4 0 1 2 3 4 C H H H H 6.3309 0.9168 0.9171 0.9170 0.9183 6.0000 1.0000 1.0000 1.0000 1.0000 -0.3309 0.0832 0.0829 0.0830 0.0817 4.0410 1.0058 1.0068 1.0062 1.0066 3.7633 0.9498 0.9507 0.9501 0.9505 0.2777 0.0561 0.0561 0.0561 0.0561 0.9403 0.9411 0.9408 0.9411 0 1 0 2 0 3 0 4 0 1 2 3 4 C H H H H 6.4060 0.8980 0.8983 0.8982 0.8995 6.0000 1.0000 1.0000 1.0000 1.0000 -0.4060 0.1020 0.1017 0.1018 0.1005 4.0301 1.0089 1.0098 1.0093 1.0098 3.7539 0.9536 0.9545 0.9540 0.9544 0.2762 0.0554 0.0554 0.0554 0.0554 0.9379 0.9388 0.9384 0.9388 0 1 0 2 0 3 0 4 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 -0.326435 0.082135 0.081770 0.081919 0.080610 0.0000000 0 1 2 3 4 C H H H H -0.330857 0.083238 0.082871 0.083021 0.081728 0.0000000 0 1 2 3 4 C H H H H -0.405977 0.102012 0.101651 0.101799 0.100516 0.0000000 0 1 2 3 4 C H H H H -0.328689 0.082874 0.082184 0.082489 0.081141 0.0000000 0 1 2 3 4 C H H H H -0.332923 0.083926 0.083240 0.083545 0.082212 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 -304.9700 -25.6135 -14.8071 -14.8063 -14.8054 2.9617 5.0155 5.0158 5.0164 5.8124 5.8129 5.8131 12.8427 13.0773 13.0783 13.0799 14.6907 14.6916 15.3231 21.5083 21.5091 21.5107 22.5086 22.5087 22.5088 24.1872 24.1905 24.1908 29.5420 29.5443 29.5454 31.4617 32.8509 32.8516 32.9574 32.9580 32.9584 36.8409 43.7173 43.7180 43.7187 52.3444 52.3479 55.6402 55.6408 55.6410 57.4661 57.4677 57.4706 61.0631 64.0663 64.0668 64.0672 64.2725 64.2752 64.2774 67.5412 67.5417 73.8117 74.8500 74.8502 75.4489 75.4528 75.4556 80.6360 80.6368 80.6377 84.4959 84.4961 84.4961 87.4968 87.4976 87.5005 87.7260 93.3859 93.3924 93.3941 94.0380 94.0391 94.0393 100.4500 110.2065 110.2194 110.2239 112.2080 112.2084 119.5900 119.5920 119.5993 152.0973 152.1003 155.7204 155.7219 155.7224 162.3042 164.5780 164.5791 164.5821 168.8739 169.5493 169.5516 169.5594 172.0216 172.0219 172.0223 175.6254 175.6298 175.6316 179.2126 181.2744 181.2779 181.2811 187.2073 187.7369 187.7434 187.7470 190.8314 190.8328 198.4922 205.5256 205.5268 205.5277 207.5028 207.5057 209.2426 209.2432 209.2437 215.5076 215.5098 215.5100 217.2739 217.2748 218.6367 218.6379 218.6389 221.3410 221.3411 221.3422 228.9438 231.3371 235.6886 235.6893 236.8181 236.8221 236.8267 237.5162 237.5169 237.5174 238.2536 238.2541 238.2545 248.3731 248.3745 248.3755 253.2052 253.2071 253.2081 265.6087 265.6098 273.0015 273.0035 273.0057 276.1941 276.1948 283.1775 283.1818 283.1897 285.5447 296.1580 296.1592 296.1601 326.9428 326.9554 326.9635 384.5189 817.2036 4094.7170 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; -40.21660792 13.40833246 -53.62494038 -79.68767051 26.06273012 -80.36797883 40.15137091 2.00162478 -40.451660886 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 -304.8261 -25.7319 -14.8801 -14.8797 -14.8792 2.9727 5.0276 5.0279 5.0283 5.8093 5.8097 5.8099 12.8310 13.1389 13.1400 13.1419 14.7490 14.7502 15.4977 21.5087 21.5098 21.5115 22.5686 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 32.9408 37.2193 44.1405 44.1416 44.1425 52.2272 52.2310 55.5491 55.5497 55.5499 57.4783 57.4801 57.4829 61.1984 64.2416 64.2425 64.2436 64.3848 64.3891 64.3915 67.7606 67.7628 73.7929 75.0141 75.0142 75.3301 75.3356 75.3389 80.6578 80.6590 80.6601 85.0086 85.0119 85.0124 87.8584 87.8594 87.8625 87.9436 94.0929 94.1000 94.1043 94.2362 94.2399 94.2451 101.0475 111.0859 111.0983 111.1029 112.7467 112.7481 119.7770 119.7797 119.7864 152.8814 152.8856 155.7580 155.7598 155.7603 162.5852 164.6228 164.6246 164.6279 169.1929 169.8101 169.8120 169.8187 172.4683 172.4687 172.4705 176.6336 176.6348 176.6386 179.7542 182.5900 182.5925 182.5968 187.1115 188.5776 188.5846 188.5875 190.4146 190.4163 199.1444 206.5190 206.5233 206.5255 207.9961 207.9976 210.3008 210.3014 210.3021 215.6993 215.7015 215.7054 217.8721 217.8733 218.8087 218.8116 218.8148 221.2873 221.2885 221.2893 230.2655 232.4655 235.5933 235.5939 237.5694 237.5751 237.5800 238.0846 238.0858 238.0868 238.2763 238.2772 238.2784 249.5221 249.5281 249.5331 254.3657 254.3690 254.3711 267.5364 267.5397 274.4390 274.4410 274.4477 278.0280 278.0289 285.0981 285.1032 285.1096 287.7645 298.4862 298.4872 298.4889 325.0890 325.1008 325.1086 388.3784 818.8053 4096.5812 0.0000000 0 1 2 3 4 C H H H H -0.406838 0.102409 0.101711 0.102023 0.100694 0 1 2 3 4 C H H H H 0.323643 -0.080890 -0.080912 -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 -40.451663301907 0.00014 0.00021 0.00035 -0.00000 -0.00004 -0.00004 0.00003 0.00016 0.00019 0.00040 0.00102 MP2 RELAXED