Orca 5.0.2 RELEASE 1 2 11s6p2d1f 5s2p1d 5s3p2d1f 3s2p1d 0 1 2 3 4 5 6 7 8 9 10 11 12 O H H H O H H O H H O H H 1 2 2 2 1 2 2 1 2 2 1 2 2 63.9976 AuxInfo=1/0/N:1;5;8;11/CRV:1.3;;;/rA:13O3HHHOHHOHHOHH/rB:s1;s1;s1;;s5;s5;;s8;s8;;s11;s11;/rC:;;;;;;;;;;;;; Method Hartree-Fock(GTOs) IntName H_H2O_4_c_Ehigh HFTyp RHF Charge 1 Mult 1 NEL 40 Dim 250 ENuc 153.2916106184 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 1.299e-03 Time for diagonalization 0.018 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.005 sec Total time needed 0.023 sec 8 1 1 1 8 1 1 8 1 1 8 1 1 63.9976 AuxInfo=1/0/N:1;5;8;11/CRV:1.3;;;/rA:13O3HHHOHHOHHOHH/rB:s1;s1;s1;;s5;s5;;s8;s8;;s11;s11;/rC:;;;;;;;;;;;;; 1 1 DLPNO-CCSD(T) def2-TZVPP def2-TZVPP/C VeryTightSCF TightPNO PAL8 maxcore 4096 63.9976 AuxInfo=1/0/N:1;5;8;11/CRV:1.3;;;/rA:13O3HHHOHHOHHOHH/rB:s1;s1;s1;;s5;s5;;s8;s8;;s11;s11;/rC:;;;;;;;;;;;;; -304.63123710 153.29161062 -457.92284772 -717.15248259 259.22963487 -608.92232731 304.29109021 2.00111783 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 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 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -566.4182 -564.9394 -564.8328 -564.8313 -44.2156 -42.2884 -42.2051 -41.9158 -26.7621 -26.4334 -25.2030 -25.0394 -24.7999 -22.4795 -21.3962 -20.9913 -20.6292 -19.4052 -19.3183 -19.2545 -1.3405 -0.4434 0.0434 0.5425 1.3265 3.3337 3.4237 3.8253 3.8780 6.0650 6.7519 9.0350 9.2198 9.3444 9.9969 10.3150 10.5220 10.6041 11.3745 11.8934 12.8683 13.0603 13.1427 13.5379 13.8444 14.1444 14.4993 14.6994 15.4645 15.5512 16.1526 17.7473 18.5265 19.0189 19.4456 19.5558 20.6880 20.8247 21.3432 21.3591 22.5490 26.8786 27.4260 27.6247 28.1931 28.2820 28.7958 29.1574 29.5159 31.1440 31.4865 32.0593 33.7417 33.9430 34.3212 34.6980 35.1961 39.6910 39.9665 42.3195 43.2460 47.8016 48.5715 48.9192 49.2800 50.3028 50.6539 51.3981 51.7030 52.3414 52.8619 53.0884 54.9064 55.0061 56.2821 56.8299 56.9776 57.5139 58.6293 60.2824 61.1735 62.6685 64.1521 64.9025 67.6049 68.8311 69.3075 69.5577 70.4422 72.3695 77.6812 78.5530 78.8960 80.9070 83.2576 85.8171 85.8392 86.2734 87.1018 87.8407 88.4373 89.0246 89.5592 89.9620 90.5737 91.0791 91.6588 92.1716 92.2991 92.7025 92.9711 93.2858 93.7844 94.0006 94.7856 95.3160 95.6334 95.7662 96.3119 97.5124 98.6584 99.0454 99.5340 100.6675 101.2257 101.4492 101.5606 103.0259 103.4247 103.5531 103.9421 104.2128 104.3530 105.2231 105.9443 106.1284 107.7823 108.0017 108.0823 109.4949 110.4273 111.5522 112.1112 113.8727 114.4920 114.9570 115.0940 115.7486 116.3496 116.7573 116.9727 116.9963 118.4117 118.8451 119.5002 119.5160 121.7607 125.3183 127.0972 127.4671 129.2380 129.9277 130.4561 132.0587 132.9050 134.3538 135.4397 136.1010 136.6048 136.6400 137.5997 137.9842 140.7207 141.9401 142.4429 144.1702 152.3225 152.8151 159.7080 168.1181 169.2654 172.2128 173.4400 173.9634 175.8260 178.8963 182.3329 182.7623 183.2394 183.6462 184.0689 185.5497 185.7678 186.4626 186.6405 187.8748 188.8575 189.4767 189.7950 190.5889 190.8006 191.2810 191.7053 192.4560 194.3393 195.7118 195.9137 197.2356 198.8402 199.3710 201.9539 203.8573 204.9217 205.4698 206.8235 207.5321 208.5384 209.4453 211.8941 212.9315 213.3917 215.2725 216.5188 218.6806 221.1967 222.4182 1226.2517 1228.3212 1232.8412 1242.1087 1.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 O H H H O H H O H H O H H -0.305842 0.300570 0.348299 0.348327 -0.455985 0.285746 0.297790 -0.456166 0.285773 0.297772 -0.525881 0.287625 0.291971 0 1 2 3 4 5 6 7 8 9 10 11 12 O H H H O H H O H H O H H 0.664307 -0.031165 -0.131935 -0.131998 0.446617 -0.084844 -0.118598 0.446350 -0.084883 -0.118489 0.335787 -0.096960 -0.094187 0 1 2 3 4 5 6 7 8 9 10 11 12 O H H H O H H O H H O H H 8.3058 0.6994 0.6517 0.6517 8.4560 0.7143 0.7022 8.4562 0.7142 0.7022 8.5259 0.7124 0.7080 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 -0.3058 0.3006 0.3483 0.3483 -0.4560 0.2857 0.2978 -0.4562 0.2858 0.2978 -0.5259 0.2876 0.2920 2.3061 0.9615 1.0027 1.0027 2.0846 0.9748 0.9886 2.0843 0.9748 0.9885 1.9738 0.9663 0.9612 2.3061 0.9615 1.0027 1.0027 2.0846 0.9748 0.9886 2.0843 0.9748 0.9885 1.9738 0.9663 0.9612 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.9344 0.7186 0.7182 0.2559 0.2564 0.9529 0.9180 0.9529 0.9182 0.9504 0.9458 0 1 0 2 0 3 2 7 3 4 4 5 4 6 7 8 7 9 10 11 10 12 -304.631237101 -305.712681602 0.008020557 DLPNO BASED -0.031531849 -1.112976351 -305.712681602 -305.744213451 -305.744213451495 -1.39207 0.86055 -0.53153 0.17156 -0.12496 0.04660 0.17048 -0.21697 -0.04649 0.53559 1.36135