Orca 5.0.4 RELEASE 1 2 8s4p1d 4s 4s2p1d 2s 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 O H H O H O H H H O H O H O H H O H H O H H O H H O H H O H H O H H O H H O H H H H 1 2 2 1 2 1 2 2 2 1 2 1 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 2 2 223.99160000000003 AuxInfo=1/0/N:1;10;12;4;6;14;17;20;23;26;29;32;35;38/rA:42nOHHOHOHHHOHOHOHHOHHOHHOHHOHHOHHOHHOHHOHHHH/rB:;;;s4;;s6;s4;s6;s2;s10;s3;s12;;s14;s14;;s17;s17;;s20;s20;;s23;s23;;s26;s26;;s29;s29;;s32;s32;;s35;s35;;s38;s1;s38;s1;/rC:-1.6852,-1.3694,.2567;2.3701,-2.1655,.5922;1.1771,-2.4198,-1.1238;-1.0961,.8708,-3.1567;-1.15,.8075,-4.1156;-1.7422,2.9095,-.0652;-2.3706,3.5819,.215;-.7311,1.771,-2.9568;-2.2839,2.1538,-.3953;2.6773,-1.5641,1.3107;3.6022,-1.7868,1.457;1.6026,-3.1512,-.6441;.8825,-3.5264,-.1025;1.8211,.8094,.1146;2.2597,.0745,.5877;1.2027,1.2312,.7632;-1.0931,-.3398,2.6554;-1.915,-.2536,3.1488;-1.3506,-.6861,1.764;.6625,-2.4734,3.1107;1.4314,-2.1619,2.5992;.0464,-1.716,3.0919;-3.0822,.8149,-1.1641;-2.8282,.0288,-.6591;-2.5113,.7845,-1.9543;-.5127,-3.8381,1.069;-.1072,-3.4221,1.8658;-.7868,-4.7195,1.3395;.0926,1.9869,1.799;-.3438,1.2017,2.1855;-.5655,2.3514,1.1759;.2955,-.7754,-1.4793;.8345,-.1451,-.9504;-.1355,-.2409,-2.1789;2.4315,2.8927,-1.5459;2.3249,2.1248,-.9482;2.5676,3.641,-.957;-.1961,3.2656,-2.3849;.7351,3.1411,-2.1031;-.9518,-1.1429,-.366;-.7127,3.274,-1.5572;-1.5419,-2.3096,.4616; Method DFT(GTOs) Exchange PBE PBE kappa parameter XKappa 1.024500 XMuePBE 0.123457 Correlation PBE PBE beta parameter CBetaPBE 0.030000 LDAOpt PW91-LDA PostSCFGGA off Hybrid DFT is turned on ScalHFX 0.420000 ScalDFX 0.580000 ScalDFC 1.000000 ScalLDAC 1.000000 Perturbative correction 0.000000 Density functional embedding theory OFF RI-approximation to the Coulomb term is turned on functions 994 RIJ-ON(X) (HFX calculated with O(N)) on functions 994 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 140 Dim 266 ENuc 1295.8931925862 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-04 Converg. threshold II (energy diff.) 1.000e-05 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 COSX micro iterations for RIJONX calc off CNVSOSCF off 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-09 Eh TCut 1.000e-10 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-05 Eh 1-El. energy change 1.000e-02 Eh TolErr 5.000e-04 Smallest eigenvalue 3.046e-02 Time for diagonalization 0.013 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 0.026 sec 0 1 pbeh-3c DEFGRID2 loosescf smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 cpcm smd true smdsolvent "WATER" 223.99160000000003 AuxInfo=1/0/N:1;10;12;4;6;14;17;20;23;26;29;32;35;38/rA:42nOHHOHOHHHOHOHOHHOHHOHHOHHOHHOHHOHHOHHOHHHH/rB:;;;s4;;s6;s4;s6;s2;s10;s3;s12;;s14;s14;;s17;s17;;s20;s20;;s23;s23;;s26;s26;;s29;s29;;s32;s32;;s35;s35;;s38;s1;s38;s1;/rC:-1.6852,-1.3694,.2567;2.3701,-2.1655,.5922;1.1771,-2.4198,-1.1238;-1.0961,.8708,-3.1567;-1.15,.8075,-4.1156;-1.7422,2.9095,-.0652;-2.3706,3.5819,.215;-.7311,1.771,-2.9568;-2.2839,2.1538,-.3953;2.6773,-1.5641,1.3107;3.6022,-1.7868,1.457;1.6026,-3.1512,-.6441;.8825,-3.5264,-.1025;1.8211,.8094,.1146;2.2597,.0745,.5877;1.2027,1.2312,.7632;-1.0931,-.3398,2.6554;-1.915,-.2536,3.1488;-1.3506,-.6861,1.764;.6625,-2.4734,3.1107;1.4314,-2.1619,2.5992;.0464,-1.716,3.0919;-3.0822,.8149,-1.1641;-2.8282,.0288,-.6591;-2.5113,.7845,-1.9543;-.5127,-3.8381,1.069;-.1072,-3.4221,1.8658;-.7868,-4.7195,1.3395;.0926,1.9869,1.799;-.3438,1.2017,2.1855;-.5655,2.3514,1.1759;.2955,-.7754,-1.4793;.8345,-.1451,-.9504;-.1355,-.2409,-2.1789;2.4315,2.8927,-1.5459;2.3249,2.1248,-.9482;2.5676,3.641,-.957;-.1961,3.2656,-2.3849;.7351,3.1411,-2.1031;-.9518,-1.1429,-.366;-.7127,3.274,-1.5572;-1.5419,-2.3096,.4616; Epsilon 78.3550 Refrac 1.3328 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM O H 1.5200 1.2000 Solvent: WATER Soln 1.3328 Soln25 1.3323 Sola 0.0000 Solb 0.0000 Solg 0.0000 Solc 0.0000 Solh 0.0000 Calculating surface done! ( 0.0s) GEPOL surface points 2974 GEPOL Volume 1596.9899 GEPOL Surface-area 1215.9524 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.4s) Overall time for CPCM initialization 0.5s -1068.05646186 1295.89319259 -2363.94965444 -4057.11223441 1693.16257997 -0.08520944 -2129.30753784 1061.25107598 2.00641261 70.000121114370 70.000121114370 140.000242228740 -70.148744275219 -6.266569219064 -76.415313494283 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 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 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 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 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 -530.3410 -530.3272 -530.3133 -530.2635 -530.2155 -530.0851 -530.0790 -530.0490 -530.0280 -529.9489 -529.9385 -529.8884 -529.8200 -529.7467 -30.6066 -30.4585 -30.3565 -30.2586 -30.2314 -30.1053 -30.0573 -29.9240 -29.8615 -29.7627 -29.6600 -29.4856 -29.4475 -29.3358 -16.3468 -16.2438 -16.1974 -16.1602 -16.0830 -16.0070 -15.9872 -15.8941 -15.7623 -15.7189 -15.6644 -15.6396 -15.5944 -15.5409 -13.6518 -13.3206 -13.1240 -12.8257 -12.7465 -12.6161 -12.3140 -12.2040 -12.1849 -12.0861 -11.7480 -11.6579 -11.5800 -11.1345 -10.2090 -10.1783 -10.1682 -10.1405 -10.1064 -10.0264 -9.9886 -9.9553 -9.9138 -9.8936 -9.8850 -9.8419 -9.8064 -9.7225 2.5635 3.5295 4.0393 4.1678 4.5884 4.6213 5.2402 5.5882 6.0815 6.4563 6.5946 6.9958 7.0894 7.5289 8.5117 8.6145 8.7276 8.7569 8.8746 9.1166 9.2094 9.3898 9.5244 9.6648 9.7560 9.9014 10.2043 10.2439 22.0587 22.6186 22.9195 23.0495 23.2161 23.3378 23.5411 23.6677 23.7178 23.9633 24.1475 24.3504 24.6596 24.8185 24.9346 25.3161 25.4370 25.5020 25.7757 25.9955 26.2983 26.3437 26.5437 27.0937 27.2356 27.3901 27.4357 27.7914 28.0192 28.0876 28.1724 28.7591 28.9971 29.0876 29.2584 29.9395 30.0435 30.1151 30.3984 30.8121 30.9212 31.1608 31.2165 31.5180 31.9155 32.1475 32.2316 32.6470 32.8760 33.0041 33.0516 33.1459 33.4169 33.5537 33.8413 33.8825 34.1469 34.6450 34.8772 35.4058 36.9310 37.4069 37.5444 38.2718 38.5184 38.7263 39.3146 39.4203 40.6462 41.1353 46.1134 46.7694 47.4453 48.0074 48.0965 48.1119 48.1779 48.3119 48.3293 48.3832 48.3919 48.4194 48.4574 48.5196 48.5513 48.5888 48.6198 48.6226 48.6663 48.7138 48.7278 48.7525 48.7853 48.8170 48.8855 48.9186 48.9845 48.9949 49.0291 49.0841 49.1654 49.1819 49.3050 49.3709 49.7295 50.0285 50.1520 50.6796 51.1295 52.0778 52.2532 52.8369 53.0129 53.1139 53.3660 53.4870 53.6928 53.8389 54.2648 54.5648 54.5953 54.9718 55.3820 55.4921 55.6285 56.0989 67.9217 68.2217 68.3990 68.8869 69.1275 69.5367 69.7070 69.9546 70.0543 70.2559 70.5936 70.9006 71.7679 72.2586 73.5551 73.9811 74.1077 74.2217 74.3723 74.4732 74.6439 74.9079 75.0190 75.1763 75.3963 75.6442 76.1281 76.3253 686.5442 687.8776 689.4284 691.1916 692.2064 693.0976 693.9309 694.2638 694.9559 695.7118 696.0304 696.3217 696.7587 697.1284 -0.0000000 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 O H H O H O H H H O H O H O H H O H H O H H O H H O H H O H H O H H O H H O H H H H -0.933938 0.462465 0.455941 -0.902969 0.469398 -0.894303 0.469768 0.468416 0.467279 -0.894863 0.468679 -0.934331 0.452779 -0.938316 0.464854 0.462455 -0.898085 0.468342 0.471282 -0.937380 0.449843 0.453861 -0.923390 0.455363 0.457190 -0.903003 0.460614 0.466916 -0.950936 0.455627 0.454934 -0.944320 0.462242 0.466957 -0.912881 0.465219 0.457863 -0.946214 0.450659 0.463547 0.452522 0.459917 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 O H H O H O H H H O H O H O H H O H H O H H O H H O H H O H H O H H O H H O H H H H 8.9339 0.5375 0.5441 8.9030 0.5306 8.8943 0.5302 0.5316 0.5327 8.8949 0.5313 8.9343 0.5472 8.9383 0.5351 0.5375 8.8981 0.5317 0.5287 8.9374 0.5502 0.5461 8.9234 0.5446 0.5428 8.9030 0.5394 0.5331 8.9509 0.5444 0.5451 8.9443 0.5378 0.5330 8.9129 0.5348 0.5421 8.9462 0.5493 0.5365 0.5475 0.5401 8.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 1.0000 1.0000 -0.9339 0.4625 0.4559 -0.9030 0.4694 -0.8943 0.4698 0.4684 0.4673 -0.8949 0.4687 -0.9343 0.4528 -0.9383 0.4649 0.4625 -0.8981 0.4683 0.4713 -0.9374 0.4498 0.4539 -0.9234 0.4554 0.4572 -0.9030 0.4606 0.4669 -0.9509 0.4556 0.4549 -0.9443 0.4622 0.4670 -0.9129 0.4652 0.4579 -0.9462 0.4507 0.4635 0.4525 0.4599 1.6419 0.8125 0.8098 1.6821 0.7653 1.6919 0.7639 0.8068 0.8074 1.6882 0.7654 1.6113 0.8184 1.6479 0.8059 0.8151 1.6907 0.7656 0.8030 1.6059 0.8189 0.8161 1.6237 0.8058 0.8121 1.6713 0.8145 0.7677 1.5943 0.8164 0.8162 1.6370 0.8105 0.8075 1.6285 0.8064 0.7746 1.5957 0.8249 0.8116 0.8166 0.8064 1.6419 0.8125 0.8098 1.6821 0.7653 1.6919 0.7639 0.8068 0.8074 1.6882 0.7654 1.6113 0.8184 1.6479 0.8059 0.8151 1.6907 0.7656 0.8030 1.6059 0.8189 0.8161 1.6237 0.8058 0.8121 1.6713 0.8145 0.7677 1.5943 0.8164 0.8162 1.6370 0.8105 0.8075 1.6285 0.8064 0.7746 1.5957 0.8249 0.8116 0.8166 0.8064 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.1716 0.6376 0.6988 0.6401 0.1686 0.7068 0.1031 0.7623 0.6220 0.1194 0.1402 0.7626 0.6372 0.1299 0.1238 0.1817 0.1676 0.7643 0.1286 0.1194 0.6922 0.1262 0.6737 0.6283 0.1587 0.1305 0.1835 0.7641 0.6244 0.1253 0.1363 0.7007 0.6919 0.1693 0.7240 0.6914 0.6408 0.7651 0.1043 0.6793 0.6856 0.6480 0.6619 0.1682 0.6742 0.7756 0.1496 0.6761 0.6925 0 18 0 39 0 41 1 9 1 11 2 11 2 31 3 4 3 7 3 24 3 33 5 6 5 8 5 30 5 40 7 37 8 22 9 10 9 14 9 20 11 12 12 25 13 14 13 15 13 32 13 35 15 28 16 17 16 18 16 21 16 29 19 20 19 21 19 26 22 23 22 24 25 26 25 27 25 41 28 29 28 30 31 32 31 33 31 39 34 35 34 36 34 38 37 38 37 40 -0.018952906 -1067.936553321822 -1.00108 -0.16615 -1.16723 -0.50416 -0.04695 -0.55110 0.93829 0.03615 0.97444 1.61730 4.11086 Orca 5.0.4 RELEASE 1 2 8s4p1d 4s 4s2p1d 2s 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 O H H O H O H H H O H O H O H H O H H O H H O H H O H H O H H O H H O H H O H H H H 1 2 2 1 2 1 2 2 2 1 2 1 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 2 2 223.99160000000003 AuxInfo=1/0/N:1;10;12;4;6;14;17;20;23;26;29;32;35;38/rA:42nOHHOHOHHHOHOHOHHOHHOHHOHHOHHOHHOHHOHHOHHHH/rB:;;;s4;;s6;s4;s6;s2;s10;s3;s12;;s14;s14;;s17;s17;;s20;s20;;s23;s23;;s26;s26;;s29;s29;;s32;s32;;s35;s35;;s38;s1;s38;s1;/rC:-1.6863,-1.3694,.2591;2.3687,-2.1649,.5938;1.1746,-2.4161,-1.1215;-1.0947,.871,-3.1563;-1.1504,.806,-4.1147;-1.739,2.9089,-.0662;-2.3683,3.5811,.2131;-.7288,1.7711,-2.9579;-2.2806,2.1539,-.3981;2.6763,-1.5626,1.3113;3.6009,-1.7861,1.4573;1.6031,-3.1459,-.6427;.883,-3.5252,-.1042;1.8204,.8102,.1152;2.2597,.0757,.5876;1.2013,1.2307,.7637;-1.0908,-.3403,2.6567;-1.912,-.2566,3.1517;-1.3501,-.6866,1.7658;.6619,-2.476,3.1082;1.4311,-2.1636,2.5981;.0453,-1.7195,3.0898;-3.0809,.8168,-1.1651;-2.8273,.0303,-.6609;-2.5109,.7847,-1.956;-.5115,-3.8376,1.0674;-.1072,-3.423,1.8654;-.7845,-4.7199,1.3362;.0917,1.9856,1.7997;-.3464,1.2014,2.1869;-.5687,2.3501,1.1786;.2935,-.7732,-1.4757;.833,-.1422,-.9476;-.1369,-.2399,-2.1766;2.4296,2.8898,-1.5493;2.326,2.1254,-.9471;2.5678,3.6402,-.9635;-.1956,3.2643,-2.386;.7339,3.1373,-2.1025;-.9534,-1.1412,-.3633;-.7124,3.2742,-1.5588;-1.5413,-2.3093,.4632; Method DFT(GTOs) Exchange PBE PBE kappa parameter XKappa 1.024500 XMuePBE 0.123457 Correlation PBE PBE beta parameter CBetaPBE 0.030000 LDAOpt PW91-LDA PostSCFGGA off Hybrid DFT is turned on ScalHFX 0.420000 ScalDFX 0.580000 ScalDFC 1.000000 ScalLDAC 1.000000 Perturbative correction 0.000000 Density functional embedding theory OFF RI-approximation to the Coulomb term is turned on functions 994 RIJ-ON(X) (HFX calculated with O(N)) on functions 994 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 140 Dim 266 ENuc 1296.3615464586 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-04 Converg. threshold II (energy diff.) 1.000e-05 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 COSX micro iterations for RIJONX calc off CNVSOSCF off 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-09 Eh TCut 1.000e-10 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-05 Eh 1-El. energy change 1.000e-02 Eh TolErr 5.000e-04 Smallest eigenvalue 3.041e-02 Time for diagonalization 0.014 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.014 sec Total time needed 0.028 sec 0 1 pbeh-3c DEFGRID2 loosescf smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 cpcm smd true smdsolvent "WATER" 223.99160000000003 AuxInfo=1/0/N:1;10;12;4;6;14;17;20;23;26;29;32;35;38/rA:42nOHHOHOHHHOHOHOHHOHHOHHOHHOHHOHHOHHOHHOHHHH/rB:;;;s4;;s6;s4;s6;s2;s10;s3;s12;;s14;s14;;s17;s17;;s20;s20;;s23;s23;;s26;s26;;s29;s29;;s32;s32;;s35;s35;;s38;s1;s38;s1;/rC:-1.6863,-1.3694,.2591;2.3687,-2.1649,.5938;1.1746,-2.4161,-1.1215;-1.0947,.871,-3.1563;-1.1504,.806,-4.1147;-1.739,2.9089,-.0662;-2.3683,3.5811,.2131;-.7288,1.7711,-2.9579;-2.2806,2.1539,-.3981;2.6763,-1.5626,1.3113;3.6009,-1.7861,1.4573;1.6031,-3.1459,-.6427;.883,-3.5252,-.1042;1.8204,.8102,.1152;2.2597,.0757,.5876;1.2013,1.2307,.7637;-1.0908,-.3403,2.6567;-1.912,-.2566,3.1517;-1.3501,-.6866,1.7658;.6619,-2.476,3.1082;1.4311,-2.1636,2.5981;.0453,-1.7195,3.0898;-3.0809,.8168,-1.1651;-2.8273,.0303,-.6609;-2.5109,.7847,-1.956;-.5115,-3.8376,1.0674;-.1072,-3.423,1.8654;-.7845,-4.7199,1.3362;.0917,1.9856,1.7997;-.3464,1.2014,2.1869;-.5687,2.3501,1.1786;.2935,-.7732,-1.4757;.833,-.1422,-.9476;-.1369,-.2399,-2.1766;2.4296,2.8898,-1.5493;2.326,2.1254,-.9471;2.5678,3.6402,-.9635;-.1956,3.2643,-2.386;.7339,3.1373,-2.1025;-.9534,-1.1412,-.3633;-.7124,3.2742,-1.5588;-1.5413,-2.3093,.4632; Epsilon 78.3550 Refrac 1.3328 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM O H 1.5200 1.2000 Solvent: WATER Soln 1.3328 Soln25 1.3323 Sola 0.0000 Solb 0.0000 Solg 0.0000 Solc 0.0000 Solh 0.0000 Calculating surface done! ( 0.0s) GEPOL surface points 2973 GEPOL Volume 1596.4564 GEPOL Surface-area 1215.0939 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.5s) Overall time for CPCM initialization 0.5s -1068.05672872 1296.36154646 -2364.41827518 -4058.06023025 1693.64195506 -0.08516029 -2129.32104616 1061.26431744 2.00640030 70.000120475719 70.000120475719 140.000240951439 -70.149925496089 -6.266882288546 -76.416807784635 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 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 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 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 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 -530.3430 -530.3260 -530.3207 -530.2671 -530.2135 -530.0883 -530.0826 -530.0460 -530.0367 -529.9449 -529.9399 -529.8971 -529.8280 -529.7311 -30.6109 -30.4636 -30.3609 -30.2598 -30.2348 -30.1080 -30.0615 -29.9255 -29.8674 -29.7674 -29.6614 -29.4920 -29.4466 -29.3346 -16.3487 -16.2445 -16.1974 -16.1600 -16.0837 -16.0075 -15.9872 -15.8959 -15.7528 -15.7206 -15.6694 -15.6443 -15.5940 -15.5424 -13.6562 -13.3263 -13.1281 -12.8278 -12.7491 -12.6201 -12.3193 -12.2068 -12.1897 -12.0888 -11.7505 -11.6612 -11.5826 -11.1351 -10.2091 -10.1791 -10.1688 -10.1402 -10.1080 -10.0280 -9.9898 -9.9558 -9.9148 -9.8953 -9.8853 -9.8461 -9.8099 -9.7177 2.5673 3.5334 4.0430 4.1714 4.5909 4.6228 5.2437 5.5908 6.0863 6.4604 6.6023 7.0006 7.0938 7.5333 8.5140 8.6212 8.7344 8.7646 8.8817 9.1271 9.2158 9.3987 9.5366 9.6732 9.7645 9.9123 10.2093 10.2538 22.0471 22.6139 22.9134 23.0411 23.2120 23.3308 23.5330 23.6632 23.7140 23.9561 24.1428 24.3463 24.6561 24.8150 24.9344 25.3141 25.4384 25.4946 25.7737 26.0042 26.2979 26.3469 26.5433 27.0978 27.2430 27.3950 27.4388 27.7942 28.0182 28.0940 28.1739 28.7674 29.0021 29.1019 29.2620 29.9420 30.0468 30.1225 30.4064 30.8236 30.9302 31.1737 31.2274 31.5238 31.9234 32.1568 32.2461 32.6600 32.8767 33.0050 33.0590 33.1476 33.4269 33.5667 33.8509 33.8992 34.1482 34.6425 34.8765 35.4255 36.9377 37.4049 37.5502 38.2886 38.5234 38.7223 39.3201 39.4106 40.6430 41.1265 46.1223 46.7756 47.4483 48.0055 48.0927 48.1061 48.1738 48.3107 48.3237 48.3804 48.3892 48.4166 48.4560 48.5170 48.5487 48.5869 48.6175 48.6194 48.6642 48.7084 48.7230 48.7501 48.7849 48.8186 48.8839 48.9210 48.9858 48.9954 49.0316 49.0839 49.1634 49.1823 49.2959 49.3708 49.7278 50.0284 50.1469 50.6783 51.1313 52.0761 52.2511 52.8386 53.0103 53.1150 53.3653 53.4843 53.6900 53.8381 54.2624 54.5558 54.5877 54.9617 55.3768 55.4937 55.6266 56.0878 67.9285 68.2343 68.4109 68.8983 69.1372 69.5483 69.7312 69.9747 70.0739 70.2733 70.6226 70.9196 71.7861 72.2860 73.5514 74.0228 74.1089 74.2523 74.3780 74.4938 74.6642 74.9225 75.0560 75.2001 75.4122 75.6600 76.1384 76.3471 686.5515 687.8833 689.4353 691.2038 692.2124 693.1123 693.9404 694.2766 694.9706 695.7282 696.0450 696.3410 696.7741 697.1458 0.0000000 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 O H H O H O H H H O H O H O H H O H H O H H O H H O H H O H H O H H O H H O H H H H -0.934115 0.462520 0.455964 -0.903054 0.469365 -0.894299 0.469766 0.468507 0.467311 -0.895060 0.468602 -0.934281 0.452798 -0.938331 0.464868 0.462485 -0.898052 0.468349 0.471324 -0.937376 0.449890 0.453909 -0.923253 0.455362 0.457248 -0.903092 0.460676 0.466864 -0.950951 0.455600 0.454877 -0.944364 0.462284 0.466944 -0.912762 0.465268 0.457838 -0.946296 0.450703 0.463563 0.452513 0.459888 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 O H H O H O H H H O H O H O H H O H H O H H O H H O H H O H H O H H O H H O H H H H 8.9341 0.5375 0.5440 8.9031 0.5306 8.8943 0.5302 0.5315 0.5327 8.8951 0.5314 8.9343 0.5472 8.9383 0.5351 0.5375 8.8981 0.5317 0.5287 8.9374 0.5501 0.5461 8.9233 0.5446 0.5428 8.9031 0.5393 0.5331 8.9510 0.5444 0.5451 8.9444 0.5377 0.5331 8.9128 0.5347 0.5422 8.9463 0.5493 0.5364 0.5475 0.5401 8.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 1.0000 1.0000 -0.9341 0.4625 0.4560 -0.9031 0.4694 -0.8943 0.4698 0.4685 0.4673 -0.8951 0.4686 -0.9343 0.4528 -0.9383 0.4649 0.4625 -0.8981 0.4683 0.4713 -0.9374 0.4499 0.4539 -0.9233 0.4554 0.4572 -0.9031 0.4607 0.4669 -0.9510 0.4556 0.4549 -0.9444 0.4623 0.4669 -0.9128 0.4653 0.4578 -0.9463 0.4507 0.4636 0.4525 0.4599 1.6416 0.8124 0.8098 1.6821 0.7653 1.6921 0.7639 0.8067 0.8074 1.6880 0.7655 1.6115 0.8183 1.6479 0.8059 0.8152 1.6909 0.7656 0.8029 1.6060 0.8189 0.8161 1.6240 0.8057 0.8120 1.6712 0.8144 0.7677 1.5944 0.8164 0.8163 1.6371 0.8105 0.8075 1.6288 0.8063 0.7746 1.5956 0.8249 0.8116 0.8167 0.8064 1.6416 0.8124 0.8098 1.6821 0.7653 1.6921 0.7639 0.8067 0.8074 1.6880 0.7655 1.6115 0.8183 1.6479 0.8059 0.8152 1.6909 0.7656 0.8029 1.6060 0.8189 0.8161 1.6240 0.8057 0.8120 1.6712 0.8144 0.7677 1.5944 0.8164 0.8163 1.6371 0.8105 0.8075 1.6288 0.8063 0.7746 1.5956 0.8249 0.8116 0.8167 0.8064 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.1717 0.6375 0.6988 0.6397 0.1690 0.7066 0.1034 0.7623 0.6218 0.1195 0.1403 0.7626 0.6370 0.1301 0.1240 0.1819 0.1678 0.7644 0.1287 0.1195 0.6922 0.1262 0.6737 0.6282 0.1590 0.1305 0.1837 0.7641 0.6243 0.1254 0.1365 0.7006 0.6918 0.1696 0.7242 0.6913 0.6405 0.7652 0.1045 0.6792 0.6855 0.6477 0.6618 0.1683 0.6742 0.7757 0.1499 0.6758 0.6925 0 18 0 39 0 41 1 9 1 11 2 11 2 31 3 4 3 7 3 24 3 33 5 6 5 8 5 30 5 40 7 37 8 22 9 10 9 14 9 20 11 12 12 25 13 14 13 15 13 32 13 35 15 28 16 17 16 18 16 21 16 29 19 20 19 21 19 26 22 23 22 24 25 26 25 27 25 41 28 29 28 30 31 32 31 33 31 39 34 35 34 36 34 38 37 38 37 40 -0.018966231 -1067.936698370941 -1.00648 -0.16593 -1.17241 -0.51188 -0.04572 -0.55760 0.93725 0.03523 0.97248 1.62209 4.12303 Orca 5.0.4 RELEASE 1 2 8s4p1d 4s 4s2p1d 2s 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 O H H O H O H H H O H O H O H H O H H O H H O H H O H H O H H O H H O H H O H H H H 1 2 2 1 2 1 2 2 2 1 2 1 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 2 2 223.99160000000003 AuxInfo=1/0/N:1;10;12;4;6;14;17;20;23;26;29;32;35;38/rA:42nOHHOHOHHHOHOHOHHOHHOHHOHHOHHOHHOHHOHHOHHHH/rB:;;;s4;;s6;s4;s6;s2;s10;s3;s12;;s14;s14;;s17;s17;;s20;s20;;s23;s23;;s26;s26;;s29;s29;;s32;s32;;s35;s35;;s38;s1;s38;s1;/rC:-1.6883,-1.3684,.2658;2.3671,-2.1584,.5904;1.1742,-2.4046,-1.116;-1.0915,.87,-3.1569;-1.1471,.8026,-4.1146;-1.7321,2.906,-.0697;-2.3619,3.5784,.2086;-.7272,1.7711,-2.9591;-2.2748,2.1517,-.4021;2.6727,-1.5608,1.3132;3.5975,-1.7838,1.4574;1.6033,-3.1363,-.6414;.8828,-3.5143,-.1027;1.8178,.8137,.1184;2.2567,.0793,.5907;1.2002,1.2362,.7668;-1.086,-.3432,2.6619;-1.9077,-.2613,3.1567;-1.3468,-.6878,1.7707;.6601,-2.4837,3.1032;1.4304,-2.1721,2.5944;.0453,-1.7264,3.0868;-3.0794,.8208,-1.1694;-2.8259,.0348,-.6651;-2.5073,.7873,-1.9591;-.5116,-3.8371,1.0631;-.1032,-3.4258,1.861;-.7818,-4.7208,1.3304;.0882,1.9839,1.8043;-.3509,1.1983,2.1888;-.5738,2.3447,1.1817;.2889,-.7674,-1.4663;.8285,-.1356,-.9382;-.1406,-.2357,-2.1692;2.4285,2.886,-1.5588;2.3238,2.1197,-.9593;2.5642,3.6323,-.9674;-.1951,3.2608,-2.3894;.7339,3.1344,-2.1069;-.9551,-1.1402,-.3559;-.7084,3.2697,-1.5604;-1.5437,-2.3083,.4689; Method DFT(GTOs) Exchange PBE PBE kappa parameter XKappa 1.024500 XMuePBE 0.123457 Correlation PBE PBE beta parameter CBetaPBE 0.030000 LDAOpt PW91-LDA PostSCFGGA off Hybrid DFT is turned on ScalHFX 0.420000 ScalDFX 0.580000 ScalDFC 1.000000 ScalLDAC 1.000000 Perturbative correction 0.000000 Density functional embedding theory OFF RI-approximation to the Coulomb term is turned on functions 994 RIJ-ON(X) (HFX calculated with O(N)) on functions 994 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 140 Dim 266 ENuc 1297.1737446067 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-04 Converg. threshold II (energy diff.) 1.000e-05 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 COSX micro iterations for RIJONX calc off CNVSOSCF off 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-09 Eh TCut 1.000e-10 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-05 Eh 1-El. energy change 1.000e-02 Eh TolErr 5.000e-04 Smallest eigenvalue 3.024e-02 Time for diagonalization 0.013 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 0.026 sec 0 1 pbeh-3c DEFGRID2 loosescf smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 cpcm smd true smdsolvent "WATER" 223.99160000000003 AuxInfo=1/0/N:1;10;12;4;6;14;17;20;23;26;29;32;35;38/rA:42nOHHOHOHHHOHOHOHHOHHOHHOHHOHHOHHOHHOHHOHHHH/rB:;;;s4;;s6;s4;s6;s2;s10;s3;s12;;s14;s14;;s17;s17;;s20;s20;;s23;s23;;s26;s26;;s29;s29;;s32;s32;;s35;s35;;s38;s1;s38;s1;/rC:-1.6883,-1.3684,.2658;2.3671,-2.1584,.5904;1.1742,-2.4046,-1.116;-1.0915,.87,-3.1569;-1.1471,.8026,-4.1146;-1.7321,2.906,-.0697;-2.3619,3.5784,.2086;-.7272,1.7711,-2.9591;-2.2748,2.1517,-.4021;2.6727,-1.5608,1.3132;3.5975,-1.7838,1.4574;1.6033,-3.1363,-.6414;.8828,-3.5143,-.1027;1.8178,.8137,.1184;2.2567,.0793,.5907;1.2002,1.2362,.7668;-1.086,-.3432,2.6619;-1.9077,-.2613,3.1567;-1.3468,-.6878,1.7707;.6601,-2.4837,3.1032;1.4304,-2.1721,2.5944;.0453,-1.7264,3.0868;-3.0794,.8208,-1.1694;-2.8259,.0348,-.6651;-2.5073,.7873,-1.9591;-.5116,-3.8371,1.0631;-.1032,-3.4258,1.861;-.7818,-4.7208,1.3304;.0882,1.9839,1.8043;-.3509,1.1983,2.1888;-.5738,2.3447,1.1817;.2889,-.7674,-1.4663;.8285,-.1356,-.9382;-.1406,-.2357,-2.1692;2.4285,2.886,-1.5588;2.3238,2.1197,-.9593;2.5642,3.6323,-.9674;-.1951,3.2608,-2.3894;.7339,3.1344,-2.1069;-.9551,-1.1402,-.3559;-.7084,3.2697,-1.5604;-1.5437,-2.3083,.4689; Epsilon 78.3550 Refrac 1.3328 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM O H 1.5200 1.2000 Solvent: WATER Soln 1.3328 Soln25 1.3323 Sola 0.0000 Solb 0.0000 Solg 0.0000 Solc 0.0000 Solh 0.0000 Calculating surface done! ( 0.0s) GEPOL surface points 2969 GEPOL Volume 1595.9533 GEPOL Surface-area 1213.6297 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.4s) Overall time for CPCM initialization 0.5s -1068.05682495 1297.17374461 -2365.23056956 -4059.64476665 1694.41419709 -0.08531983 -2129.33264136 1061.27581641 2.00638949 70.000113530057 70.000113530057 140.000227060114 -70.151932149870 -6.267414538489 -76.419346688360 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 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 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 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 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 -530.3444 -530.3187 -530.3139 -530.2592 -530.2060 -530.0852 -530.0758 -530.0570 -530.0315 -529.9402 -529.9378 -529.8930 -529.8202 -529.7308 -30.6155 -30.4695 -30.3633 -30.2601 -30.2384 -30.1115 -30.0636 -29.9283 -29.8725 -29.7696 -29.6601 -29.4960 -29.4435 -29.3305 -16.3527 -16.2423 -16.1948 -16.1588 -16.0835 -16.0013 -15.9854 -15.8951 -15.7401 -15.7223 -15.6691 -15.6444 -15.5904 -15.5386 -13.6631 -13.3349 -13.1331 -12.8334 -12.7528 -12.6252 -12.3277 -12.2123 -12.1949 -12.0930 -11.7549 -11.6645 -11.5857 -11.1360 -10.2061 -10.1768 -10.1675 -10.1366 -10.1081 -10.0279 -9.9890 -9.9577 -9.9147 -9.8957 -9.8844 -9.8460 -9.8098 -9.7129 2.5718 3.5396 4.0472 4.1784 4.5952 4.6262 5.2506 5.5966 6.0961 6.4720 6.6169 7.0107 7.1006 7.5459 8.5231 8.6291 8.7508 8.7740 8.8977 9.1524 9.2216 9.4209 9.5585 9.6923 9.7766 9.9292 10.2277 10.2680 22.0390 22.6025 22.9048 23.0311 23.1998 23.3171 23.5126 23.6477 23.7077 23.9393 24.1369 24.3395 24.6564 24.8168 24.9336 25.3098 25.4473 25.4902 25.7725 26.0190 26.3025 26.3475 26.5410 27.1017 27.2536 27.4019 27.4443 27.8012 28.0234 28.1097 28.1871 28.7861 29.0122 29.1240 29.2616 29.9482 30.0539 30.1304 30.4267 30.8432 30.9514 31.2122 31.2559 31.5519 31.9390 32.1826 32.2682 32.6865 32.8861 33.0122 33.0837 33.1556 33.4453 33.5752 33.8680 33.9367 34.1569 34.6523 34.9012 35.4749 36.9568 37.4129 37.5828 38.3232 38.5470 38.7168 39.3272 39.4259 40.6585 41.1283 46.1463 46.7785 47.4595 47.9994 48.0866 48.1020 48.1680 48.3065 48.3151 48.3766 48.3868 48.4114 48.4536 48.5153 48.5428 48.5870 48.6142 48.6193 48.6649 48.7075 48.7210 48.7507 48.7866 48.8200 48.8868 48.9243 48.9882 48.9961 49.0359 49.0854 49.1635 49.1831 49.2941 49.3683 49.7241 50.0269 50.1403 50.6786 51.1309 52.0637 52.2484 52.8448 53.0027 53.1177 53.3639 53.4783 53.6944 53.8447 54.2518 54.5414 54.5922 54.9619 55.3771 55.5000 55.6354 56.0731 67.9457 68.2798 68.3913 68.9347 69.1536 69.5698 69.7795 70.0173 70.1129 70.3088 70.6699 70.9487 71.8182 72.3552 73.5539 74.0622 74.1604 74.2969 74.3993 74.5247 74.7110 74.9656 75.1056 75.2628 75.4397 75.7100 76.1333 76.4077 686.5770 687.8936 689.4619 691.2311 692.2453 693.1531 693.9667 694.3321 694.9991 695.7775 696.0895 696.3959 696.8027 697.1809 -0.0000000 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 O H H O H O H H H O H O H O H H O H H O H H O H H O H H O H H O H H O H H O H H H H -0.934352 0.462601 0.455998 -0.903258 0.469331 -0.894204 0.469782 0.468690 0.467409 -0.895356 0.468425 -0.934263 0.452748 -0.938218 0.464845 0.462438 -0.897966 0.468349 0.471367 -0.937381 0.450007 0.453982 -0.922946 0.455267 0.457365 -0.903398 0.460891 0.466765 -0.951203 0.455572 0.454853 -0.944749 0.462489 0.467014 -0.912462 0.465237 0.457919 -0.946318 0.450731 0.463654 0.452583 0.459764 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 O H H O H O H H H O H O H O H H O H H O H H O H H O H H O H H O H H O H H O H H H H 8.9344 0.5374 0.5440 8.9033 0.5307 8.8942 0.5302 0.5313 0.5326 8.8954 0.5316 8.9343 0.5473 8.9382 0.5352 0.5376 8.8980 0.5317 0.5286 8.9374 0.5500 0.5460 8.9229 0.5447 0.5426 8.9034 0.5391 0.5332 8.9512 0.5444 0.5451 8.9447 0.5375 0.5330 8.9125 0.5348 0.5421 8.9463 0.5493 0.5363 0.5474 0.5402 8.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 1.0000 1.0000 -0.9344 0.4626 0.4560 -0.9033 0.4693 -0.8942 0.4698 0.4687 0.4674 -0.8954 0.4684 -0.9343 0.4527 -0.9382 0.4648 0.4624 -0.8980 0.4683 0.4714 -0.9374 0.4500 0.4540 -0.9229 0.4553 0.4574 -0.9034 0.4609 0.4668 -0.9512 0.4556 0.4549 -0.9447 0.4625 0.4670 -0.9125 0.4652 0.4579 -0.9463 0.4507 0.4637 0.4526 0.4598 1.6411 0.8123 0.8099 1.6819 0.7654 1.6925 0.7639 0.8065 0.8073 1.6877 0.7656 1.6119 0.8184 1.6481 0.8059 0.8153 1.6912 0.7656 0.8029 1.6062 0.8189 0.8161 1.6245 0.8057 0.8119 1.6710 0.8142 0.7678 1.5943 0.8164 0.8162 1.6368 0.8102 0.8075 1.6294 0.8063 0.7746 1.5958 0.8249 0.8114 0.8167 0.8066 1.6411 0.8123 0.8099 1.6819 0.7654 1.6925 0.7639 0.8065 0.8073 1.6877 0.7656 1.6119 0.8184 1.6481 0.8059 0.8153 1.6912 0.7656 0.8029 1.6062 0.8189 0.8161 1.6245 0.8057 0.8119 1.6710 0.8142 0.7678 1.5943 0.8164 0.8162 1.6368 0.8102 0.8075 1.6294 0.8063 0.7746 1.5958 0.8249 0.8114 0.8167 0.8066 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.1721 0.6372 0.6988 0.6387 0.1699 0.7062 0.1040 0.7623 0.6209 0.1198 0.1406 0.7627 0.6365 0.1304 0.1244 0.1826 0.1682 0.7646 0.1286 0.1198 0.6920 0.1266 0.6738 0.6280 0.1596 0.1300 0.1840 0.7641 0.6239 0.1256 0.1369 0.7002 0.6915 0.1703 0.7247 0.6909 0.6395 0.7653 0.1046 0.6789 0.6852 0.6467 0.6614 0.1685 0.6747 0.7757 0.1501 0.6757 0.6921 0 18 0 39 0 41 1 9 1 11 2 11 2 31 3 4 3 7 3 24 3 33 5 6 5 8 5 30 5 40 7 37 8 22 9 10 9 14 9 20 11 12 12 25 13 14 13 15 13 32 13 35 15 28 16 17 16 18 16 21 16 29 19 20 19 21 19 26 22 23 22 24 25 26 25 27 25 41 28 29 28 30 31 32 31 33 31 39 34 35 34 36 34 38 37 38 37 40 -0.018998679 -1067.936543319977 -1.00156 -0.16487 -1.16643 -0.51819 -0.03969 -0.55788 0.93357 0.03202 0.96559 1.61373 4.10179 Orca 5.0.4 RELEASE 1 2 8s4p1d 4s 4s2p1d 2s 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 O H H O H O H H H O H O H O H H O H H O H H O H H O H H O H H O H H O H H O H H H H 1 2 2 1 2 1 2 2 2 1 2 1 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 2 2 223.99160000000003 AuxInfo=1/0/N:1;10;12;4;6;14;17;20;23;26;29;32;35;38/rA:42nOHHOHOHHHOHOHOHHOHHOHHOHHOHHOHHOHHOHHOHHHH/rB:;;;s4;;s6;s4;s6;s2;s10;s3;s12;;s14;s14;;s17;s17;;s20;s20;;s23;s23;;s26;s26;;s29;s29;;s32;s32;;s35;s35;;s38;s1;s38;s1;/rC:-1.6893,-1.3683,.2687;2.3654,-2.1597,.5937;1.1734,-2.4,-1.1161;-1.0913,.8694,-3.1576;-1.1457,.8016,-4.1155;-1.7297,2.9047,-.0705;-2.3592,3.5773,.2079;-.7259,1.7702,-2.9593;-2.2731,2.1508,-.4028;2.6728,-1.5586,1.3132;3.5974,-1.7825,1.4578;1.604,-3.1314,-.6416;.8837,-3.5114,-.1036;1.8165,.8153,.1206;2.2561,.0806,.5918;1.1972,1.2352,.7693;-1.085,-.3447,2.6644;-1.9063,-.2622,3.1595;-1.3467,-.6898,1.7735;.6611,-2.487,3.1013;1.4306,-2.1735,2.5923;.0453,-1.7302,3.0868;-3.0787,.8222,-1.1712;-2.826,.0358,-.6669;-2.5066,.7883,-1.9609;-.5094,-3.8388,1.06;-.1065,-3.4246,1.8596;-.7815,-4.7215,1.3281;.0869,1.9837,1.8067;-.3519,1.1973,2.1904;-.5741,2.3438,1.1826;.287,-.7649,-1.4629;.8281,-.1336,-.9354;-.1418,-.2331,-2.1661;2.4283,2.8824,-1.5625;2.3223,2.1199,-.9585;2.566,3.6316,-.9751;-.1953,3.2598,-2.3916;.7343,3.1334,-2.1095;-.9568,-1.1382,-.3533;-.7084,3.2685,-1.5621;-1.5435,-2.3084,.4702; Method DFT(GTOs) Exchange PBE PBE kappa parameter XKappa 1.024500 XMuePBE 0.123457 Correlation PBE PBE beta parameter CBetaPBE 0.030000 LDAOpt PW91-LDA PostSCFGGA off Hybrid DFT is turned on ScalHFX 0.420000 ScalDFX 0.580000 ScalDFC 1.000000 ScalLDAC 1.000000 Perturbative correction 0.000000 Density functional embedding theory OFF RI-approximation to the Coulomb term is turned on functions 994 RIJ-ON(X) (HFX calculated with O(N)) on functions 994 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 140 Dim 266 ENuc 1297.3369450066 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-04 Converg. threshold II (energy diff.) 1.000e-05 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 COSX micro iterations for RIJONX calc off CNVSOSCF off 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-09 Eh TCut 1.000e-10 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-05 Eh 1-El. energy change 1.000e-02 Eh TolErr 5.000e-04 Smallest eigenvalue 3.020e-02 Time for diagonalization 0.013 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.013 sec Total time needed 0.027 sec 0 1 pbeh-3c DEFGRID2 loosescf smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 cpcm smd true smdsolvent "WATER" 223.99160000000003 AuxInfo=1/0/N:1;10;12;4;6;14;17;20;23;26;29;32;35;38/rA:42nOHHOHOHHHOHOHOHHOHHOHHOHHOHHOHHOHHOHHOHHHH/rB:;;;s4;;s6;s4;s6;s2;s10;s3;s12;;s14;s14;;s17;s17;;s20;s20;;s23;s23;;s26;s26;;s29;s29;;s32;s32;;s35;s35;;s38;s1;s38;s1;/rC:-1.6893,-1.3683,.2687;2.3654,-2.1597,.5937;1.1734,-2.4,-1.1161;-1.0913,.8694,-3.1576;-1.1457,.8016,-4.1155;-1.7297,2.9047,-.0705;-2.3592,3.5773,.2079;-.7259,1.7702,-2.9593;-2.2731,2.1508,-.4028;2.6728,-1.5586,1.3132;3.5974,-1.7825,1.4578;1.604,-3.1314,-.6416;.8837,-3.5114,-.1036;1.8165,.8153,.1206;2.2561,.0806,.5918;1.1972,1.2352,.7693;-1.085,-.3447,2.6644;-1.9063,-.2622,3.1595;-1.3467,-.6898,1.7735;.6611,-2.487,3.1013;1.4306,-2.1735,2.5923;.0453,-1.7302,3.0868;-3.0787,.8222,-1.1712;-2.826,.0358,-.6669;-2.5066,.7883,-1.9609;-.5094,-3.8388,1.06;-.1065,-3.4246,1.8596;-.7815,-4.7215,1.3281;.0869,1.9837,1.8067;-.3519,1.1973,2.1904;-.5741,2.3438,1.1826;.287,-.7649,-1.4629;.8281,-.1336,-.9354;-.1418,-.2331,-2.1661;2.4283,2.8824,-1.5625;2.3223,2.1199,-.9585;2.566,3.6316,-.9751;-.1953,3.2598,-2.3916;.7343,3.1334,-2.1095;-.9568,-1.1382,-.3533;-.7084,3.2685,-1.5621;-1.5435,-2.3084,.4702; Epsilon 78.3550 Refrac 1.3328 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM O H 1.5200 1.2000 Solvent: WATER Soln 1.3328 Soln25 1.3323 Sola 0.0000 Solb 0.0000 Solg 0.0000 Solc 0.0000 Solh 0.0000 Calculating surface done! ( 0.0s) GEPOL surface points 2970 GEPOL Volume 1595.9057 GEPOL Surface-area 1213.3238 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.5s) Overall time for CPCM initialization 0.5s -1068.05700510 1297.33694501 -2365.39395011 -4059.96857131 1694.57462120 -0.08534626 -2129.32776642 1061.27076132 2.00639445 70.000112392924 70.000112392924 140.000224785848 -70.151153978688 -6.267496311905 -76.418650290593 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 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 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 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 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 -530.3473 -530.3205 -530.3175 -530.2572 -530.2093 -530.0876 -530.0792 -530.0534 -530.0291 -529.9401 -529.9376 -529.8898 -529.8161 -529.7395 -30.6155 -30.4695 -30.3627 -30.2599 -30.2380 -30.1104 -30.0618 -29.9281 -29.8708 -29.7674 -29.6582 -29.4913 -29.4430 -29.3284 -16.3535 -16.2398 -16.1946 -16.1588 -16.0842 -16.0007 -15.9859 -15.8934 -15.7413 -15.7214 -15.6659 -15.6415 -15.5899 -15.5361 -13.6640 -13.3359 -13.1338 -12.8326 -12.7542 -12.6238 -12.3286 -12.2141 -12.1960 -12.0917 -11.7560 -11.6646 -11.5844 -11.1353 -10.2049 -10.1771 -10.1663 -10.1361 -10.1084 -10.0281 -9.9891 -9.9560 -9.9134 -9.8938 -9.8834 -9.8453 -9.8071 -9.7159 2.5723 3.5398 4.0482 4.1794 4.5952 4.6264 5.2500 5.5957 6.0978 6.4708 6.6176 7.0112 7.1026 7.5480 8.5255 8.6306 8.7492 8.7774 8.8999 9.1559 9.2241 9.4268 9.5602 9.6959 9.7777 9.9308 10.2302 10.2722 22.0385 22.6034 22.9060 23.0308 23.2006 23.3142 23.5112 23.6496 23.7099 23.9365 24.1358 24.3373 24.6595 24.8169 24.9310 25.3063 25.4468 25.4896 25.7706 26.0169 26.3049 26.3434 26.5415 27.0987 27.2477 27.3997 27.4443 27.8029 28.0210 28.1139 28.1866 28.7826 29.0086 29.1246 29.2590 29.9493 30.0545 30.1281 30.4341 30.8510 30.9532 31.2141 31.2642 31.5520 31.9430 32.1873 32.2678 32.6918 32.8860 33.0165 33.0928 33.1615 33.4532 33.5829 33.8686 33.9443 34.1592 34.6575 34.8994 35.4832 36.9574 37.4133 37.5832 38.3341 38.5469 38.7194 39.3337 39.4229 40.6616 41.1275 46.1506 46.7823 47.4603 47.9998 48.0866 48.1000 48.1681 48.3074 48.3142 48.3769 48.3865 48.4114 48.4532 48.5160 48.5442 48.5876 48.6169 48.6194 48.6653 48.7094 48.7235 48.7517 48.7881 48.8200 48.8882 48.9251 48.9893 48.9964 49.0341 49.0880 49.1659 49.1849 49.2951 49.3695 49.7252 50.0253 50.1415 50.6811 51.1263 52.0597 52.2436 52.8432 52.9994 53.1175 53.3593 53.4719 53.6912 53.8459 54.2480 54.5422 54.5866 54.9550 55.3758 55.4993 55.6342 56.0726 67.9490 68.2868 68.4054 68.9413 69.1566 69.5742 69.7859 70.0218 70.1143 70.3101 70.6660 70.9657 71.8258 72.3705 73.5468 74.0934 74.1397 74.3018 74.3890 74.5315 74.7271 74.9698 75.1032 75.2699 75.4436 75.7231 76.1430 76.4148 686.5768 687.8929 689.4664 691.2377 692.2512 693.1638 693.9718 694.3447 695.0080 695.7882 696.0918 696.4079 696.8125 697.1929 0.0000000 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 O H H O H O H H H O H O H O H H O H H O H H O H H O H H O H H O H H O H H O H H H H -0.934456 0.462856 0.456076 -0.903517 0.469422 -0.894261 0.469780 0.468839 0.467537 -0.895729 0.468329 -0.934529 0.452839 -0.938301 0.464893 0.462502 -0.898052 0.468326 0.471411 -0.937393 0.450028 0.454107 -0.922707 0.455096 0.457482 -0.903649 0.461083 0.466733 -0.951374 0.455584 0.454851 -0.945122 0.462651 0.467151 -0.912288 0.465293 0.457868 -0.946441 0.450910 0.463859 0.452672 0.459639 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 O H H O H O H H H O H O H O H H O H H O H H O H H O H H O H H O H H O H H O H H H H 8.9345 0.5371 0.5439 8.9035 0.5306 8.8943 0.5302 0.5312 0.5325 8.8957 0.5317 8.9345 0.5472 8.9383 0.5351 0.5375 8.8981 0.5317 0.5286 8.9374 0.5500 0.5459 8.9227 0.5449 0.5425 8.9036 0.5389 0.5333 8.9514 0.5444 0.5451 8.9451 0.5373 0.5328 8.9123 0.5347 0.5421 8.9464 0.5491 0.5361 0.5473 0.5404 8.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 1.0000 1.0000 -0.9345 0.4629 0.4561 -0.9035 0.4694 -0.8943 0.4698 0.4688 0.4675 -0.8957 0.4683 -0.9345 0.4528 -0.9383 0.4649 0.4625 -0.8981 0.4683 0.4714 -0.9374 0.4500 0.4541 -0.9227 0.4551 0.4575 -0.9036 0.4611 0.4667 -0.9514 0.4556 0.4549 -0.9451 0.4627 0.4672 -0.9123 0.4653 0.4579 -0.9464 0.4509 0.4639 0.4527 0.4596 1.6409 0.8121 0.8099 1.6817 0.7653 1.6925 0.7638 0.8064 0.8072 1.6873 0.7657 1.6119 0.8184 1.6480 0.8059 0.8153 1.6911 0.7656 0.8028 1.6064 0.8190 0.8160 1.6249 0.8057 0.8119 1.6708 0.8140 0.7679 1.5941 0.8164 0.8161 1.6365 0.8101 0.8075 1.6297 0.8062 0.7746 1.5959 0.8248 0.8112 0.8166 0.8068 1.6409 0.8121 0.8099 1.6817 0.7653 1.6925 0.7638 0.8064 0.8072 1.6873 0.7657 1.6119 0.8184 1.6480 0.8059 0.8153 1.6911 0.7656 0.8028 1.6064 0.8190 0.8160 1.6249 0.8057 0.8119 1.6708 0.8140 0.7679 1.5941 0.8164 0.8161 1.6365 0.8101 0.8075 1.6297 0.8062 0.7746 1.5959 0.8248 0.8112 0.8166 0.8068 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.1725 0.6368 0.6989 0.6377 0.1706 0.7056 0.1047 0.7622 0.6201 0.1202 0.1409 0.7626 0.6360 0.1307 0.1246 0.1832 0.1686 0.7647 0.1288 0.1202 0.6915 0.1270 0.6736 0.6276 0.1602 0.1299 0.1844 0.7642 0.6234 0.1257 0.1371 0.6999 0.6913 0.1709 0.7250 0.6905 0.6388 0.7653 0.1047 0.6787 0.6850 0.6460 0.6610 0.1686 0.6747 0.7757 0.1503 0.6753 0.6918 0 18 0 39 0 41 1 9 1 11 2 11 2 31 3 4 3 7 3 24 3 33 5 6 5 8 5 30 5 40 7 37 8 22 9 10 9 14 9 20 11 12 12 25 13 14 13 15 13 32 13 35 15 28 16 17 16 18 16 21 16 29 19 20 19 21 19 26 22 23 22 24 25 26 25 27 25 41 28 29 28 30 31 32 31 33 31 39 34 35 34 36 34 38 37 38 37 40 -0.019005592 -1067.936654801609 -1.00703 -0.16479 -1.17182 -0.51776 -0.03561 -0.55336 0.93626 0.02930 0.96555 1.61607 4.10771 Orca 5.0.4 RELEASE 1 2 8s4p1d 4s 4s2p1d 2s 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 O H H O H O H H H O H O H O H H O H H O H H O H H O H H O H H O H H O H H O H H H H 1 2 2 1 2 1 2 2 2 1 2 1 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 2 2 223.99160000000003 AuxInfo=1/0/N:1;10;12;4;6;14;17;20;23;26;29;32;35;38/rA:42nOHHOHOHHHOHOHOHHOHHOHHOHHOHHOHHOHHOHHOHHHH/rB:;;;s4;;s6;s4;s6;s2;s10;s3;s12;;s14;s14;;s17;s17;;s20;s20;;s23;s23;;s26;s26;;s29;s29;;s32;s32;;s35;s35;;s38;s1;s38;s1;/rC:-1.6941,-1.3669,.2768;2.363,-2.1534,.5951;1.1687,-2.3858,-1.1135;-1.0895,.8674,-3.1594;-1.1429,.7953,-4.1176;-1.7231,2.901,-.0713;-2.3509,3.5758,.205;-.7253,1.7701,-2.9638;-2.2686,2.1501,-.4081;2.6725,-1.5554,1.3174;3.5976,-1.7799,1.4594;1.6042,-3.1166,-.6404;.8848,-3.5082,-.1084;1.8136,.8191,.1279;2.254,.0835,.5979;1.1931,1.2367,.7777;-1.083,-.3482,2.6707;-1.9018,-.2685,3.1708;-1.349,-.6935,1.7807;.6615,-2.4967,3.0962;1.4323,-2.1772,2.592;.0457,-1.7386,3.0881;-3.0762,.8264,-1.1774;-2.8295,.0387,-.6715;-2.5042,.7882,-1.9673;-.5086,-3.8401,1.0522;-.1034,-3.4291,1.8533;-.778,-4.7251,1.3161;.083,1.983,1.8135;-.352,1.1946,2.1976;-.5762,2.3415,1.1868;.2812,-.7568,-1.4517;.8239,-.1251,-.9261;-.1433,-.2276,-2.1597;2.4273,2.8712,-1.5726;2.3201,2.1186,-.9559;2.572,3.6293,-.9977;-.1957,3.2575,-2.3981;.7357,3.1256,-2.119;-.9627,-1.1301,-.3452;-.7078,3.2671,-1.5669;-1.5445,-2.3082,.4722; Method DFT(GTOs) Exchange PBE PBE kappa parameter XKappa 1.024500 XMuePBE 0.123457 Correlation PBE PBE beta parameter CBetaPBE 0.030000 LDAOpt PW91-LDA PostSCFGGA off Hybrid DFT is turned on ScalHFX 0.420000 ScalDFX 0.580000 ScalDFC 1.000000 ScalLDAC 1.000000 Perturbative correction 0.000000 Density functional embedding theory OFF RI-approximation to the Coulomb term is turned on functions 994 RIJ-ON(X) (HFX calculated with O(N)) on functions 994 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 140 Dim 266 ENuc 1297.7644790209 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-04 Converg. threshold II (energy diff.) 1.000e-05 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 COSX micro iterations for RIJONX calc off CNVSOSCF off 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-09 Eh TCut 1.000e-10 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-05 Eh 1-El. energy change 1.000e-02 Eh TolErr 5.000e-04 Smallest eigenvalue 3.016e-02 Time for diagonalization 0.014 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.019 sec Total time needed 0.033 sec 0 1 pbeh-3c DEFGRID2 loosescf smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 cpcm smd true smdsolvent "WATER" 223.99160000000003 AuxInfo=1/0/N:1;10;12;4;6;14;17;20;23;26;29;32;35;38/rA:42nOHHOHOHHHOHOHOHHOHHOHHOHHOHHOHHOHHOHHOHHHH/rB:;;;s4;;s6;s4;s6;s2;s10;s3;s12;;s14;s14;;s17;s17;;s20;s20;;s23;s23;;s26;s26;;s29;s29;;s32;s32;;s35;s35;;s38;s1;s38;s1;/rC:-1.6941,-1.3669,.2768;2.363,-2.1534,.5951;1.1687,-2.3858,-1.1135;-1.0895,.8674,-3.1594;-1.1429,.7953,-4.1176;-1.7231,2.901,-.0713;-2.3509,3.5758,.205;-.7253,1.7701,-2.9638;-2.2686,2.1501,-.4081;2.6725,-1.5554,1.3174;3.5976,-1.7799,1.4594;1.6042,-3.1166,-.6404;.8848,-3.5082,-.1084;1.8136,.8191,.1279;2.254,.0835,.5979;1.1931,1.2367,.7777;-1.083,-.3482,2.6707;-1.9018,-.2685,3.1708;-1.349,-.6935,1.7807;.6615,-2.4967,3.0962;1.4323,-2.1772,2.592;.0457,-1.7386,3.0881;-3.0762,.8264,-1.1774;-2.8295,.0387,-.6715;-2.5042,.7882,-1.9673;-.5086,-3.8401,1.0522;-.1034,-3.4291,1.8533;-.778,-4.7251,1.3161;.083,1.983,1.8135;-.352,1.1946,2.1976;-.5762,2.3415,1.1868;.2812,-.7568,-1.4517;.8239,-.1251,-.9261;-.1433,-.2276,-2.1597;2.4273,2.8712,-1.5726;2.3201,2.1186,-.9559;2.572,3.6293,-.9977;-.1957,3.2575,-2.3981;.7357,3.1256,-2.119;-.9627,-1.1301,-.3452;-.7078,3.2671,-1.5669;-1.5445,-2.3082,.4722; Epsilon 78.3550 Refrac 1.3328 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM O H 1.5200 1.2000 Solvent: WATER Soln 1.3328 Soln25 1.3323 Sola 0.0000 Solb 0.0000 Solg 0.0000 Solc 0.0000 Solh 0.0000 Calculating surface done! ( 0.0s) GEPOL surface points 2968 GEPOL Volume 1595.7692 GEPOL Surface-area 1212.5525 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.4s) Overall time for CPCM initialization 0.4s -1068.05723145 1297.76447902 -2365.82171047 -4060.87231480 1695.05060434 -0.08507028 -2129.31507942 1061.25784797 2.00640691 70.000116886221 70.000116886221 140.000233772443 -70.149267252497 -6.267686342619 -76.416953595115 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 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 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 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 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 -530.3484 -530.3191 -530.3159 -530.2617 -530.2097 -530.0919 -530.0814 -530.0602 -530.0322 -529.9401 -529.9389 -529.8974 -529.8279 -529.7367 -30.6132 -30.4672 -30.3573 -30.2575 -30.2347 -30.1055 -30.0567 -29.9250 -29.8661 -29.7593 -29.6530 -29.4822 -29.4374 -29.3215 -16.3537 -16.2367 -16.1897 -16.1565 -16.0840 -15.9968 -15.9867 -15.8907 -15.7490 -15.7204 -15.6633 -15.6370 -15.5915 -15.5310 -13.6676 -13.3370 -13.1318 -12.8330 -12.7501 -12.6230 -12.3280 -12.2126 -12.1952 -12.0888 -11.7533 -11.6633 -11.5804 -11.1292 -10.2020 -10.1750 -10.1648 -10.1325 -10.1051 -10.0271 -9.9900 -9.9553 -9.9126 -9.8922 -9.8806 -9.8454 -9.8053 -9.7148 2.5743 3.5402 4.0482 4.1819 4.5933 4.6264 5.2469 5.5907 6.0994 6.4670 6.6107 7.0129 7.1068 7.5465 8.5253 8.6249 8.7465 8.7802 8.9075 9.1638 9.2227 9.4297 9.5611 9.7028 9.7771 9.9318 10.2319 10.2792 22.0296 22.6086 22.9046 23.0250 23.2019 23.3058 23.5114 23.6521 23.7087 23.9301 24.1297 24.3280 24.6570 24.8104 24.9168 25.2936 25.4399 25.4863 25.7574 25.9964 26.3017 26.3301 26.5356 27.0885 27.2274 27.3931 27.4427 27.8021 28.0120 28.1133 28.1836 28.7728 29.0027 29.1191 29.2549 29.9523 30.0570 30.1324 30.4463 30.8534 30.9535 31.2057 31.2783 31.5450 31.9540 32.1964 32.2726 32.7030 32.8859 33.0248 33.1050 33.1608 33.4648 33.5924 33.8769 33.9607 34.1595 34.6630 34.8819 35.4939 36.9595 37.3998 37.5774 38.3509 38.5301 38.7033 39.3133 39.4063 40.6494 41.0933 46.1554 46.7854 47.4594 48.0032 48.0904 48.1022 48.1738 48.3084 48.3170 48.3810 48.3899 48.4183 48.4527 48.5197 48.5493 48.5914 48.6211 48.6229 48.6672 48.7127 48.7314 48.7497 48.7920 48.8201 48.8920 48.9245 48.9906 48.9957 49.0297 49.0931 49.1660 49.1860 49.2875 49.3675 49.7290 50.0268 50.1420 50.6855 51.1284 52.0545 52.2219 52.8357 52.9939 53.1161 53.3559 53.4601 53.6803 53.8382 54.2367 54.5234 54.5702 54.9273 55.3643 55.4919 55.6206 56.0515 67.9446 68.2797 68.4129 68.9402 69.1512 69.5716 69.7980 70.0236 70.1261 70.3074 70.6274 70.9809 71.8339 72.4116 73.5266 74.0979 74.1348 74.3134 74.3704 74.5545 74.7094 74.9779 75.0704 75.2756 75.4655 75.7543 76.1587 76.4290 686.5704 687.8813 689.4692 691.2450 692.2473 693.1765 693.9749 694.3497 695.0185 695.8052 696.1002 696.4171 696.8310 697.2168 -0.0000000 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 O H H O H O H H H O H O H O H H O H H O H H O H H O H H O H H O H H O H H O H H H H -0.934777 0.463147 0.456268 -0.903809 0.469509 -0.894386 0.469740 0.469030 0.467688 -0.896287 0.468226 -0.934871 0.452909 -0.938463 0.464889 0.462631 -0.898307 0.468228 0.471422 -0.937306 0.450173 0.454025 -0.922463 0.454994 0.457796 -0.903950 0.461265 0.466663 -0.951630 0.455696 0.455097 -0.945210 0.462970 0.467301 -0.912336 0.465416 0.457996 -0.946603 0.451148 0.464025 0.452685 0.459458 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 O H H O H O H H H O H O H O H H O H H O H H O H H O H H O H H O H H O H H O H H H H 8.9348 0.5369 0.5437 8.9038 0.5305 8.8944 0.5303 0.5310 0.5323 8.8963 0.5318 8.9349 0.5471 8.9385 0.5351 0.5374 8.8983 0.5318 0.5286 8.9373 0.5498 0.5460 8.9225 0.5450 0.5422 8.9039 0.5387 0.5333 8.9516 0.5443 0.5449 8.9452 0.5370 0.5327 8.9123 0.5346 0.5420 8.9466 0.5489 0.5360 0.5473 0.5405 8.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 1.0000 1.0000 -0.9348 0.4631 0.4563 -0.9038 0.4695 -0.8944 0.4697 0.4690 0.4677 -0.8963 0.4682 -0.9349 0.4529 -0.9385 0.4649 0.4626 -0.8983 0.4682 0.4714 -0.9373 0.4502 0.4540 -0.9225 0.4550 0.4578 -0.9039 0.4613 0.4667 -0.9516 0.4557 0.4551 -0.9452 0.4630 0.4673 -0.9123 0.4654 0.4580 -0.9466 0.4511 0.4640 0.4527 0.4595 1.6403 0.8119 0.8100 1.6817 0.7653 1.6926 0.7638 0.8061 0.8071 1.6868 0.7658 1.6118 0.8183 1.6480 0.8060 0.8151 1.6908 0.7657 0.8028 1.6067 0.8189 0.8160 1.6253 0.8056 0.8117 1.6706 0.8138 0.7679 1.5940 0.8164 0.8160 1.6370 0.8099 0.8074 1.6298 0.8060 0.7745 1.5960 0.8245 0.8110 0.8166 0.8070 1.6403 0.8119 0.8100 1.6817 0.7653 1.6926 0.7638 0.8061 0.8071 1.6868 0.7658 1.6118 0.8183 1.6480 0.8060 0.8151 1.6908 0.7657 0.8028 1.6067 0.8189 0.8160 1.6253 0.8056 0.8117 1.6706 0.8138 0.7679 1.5940 0.8164 0.8160 1.6370 0.8099 0.8074 1.6298 0.8060 0.7745 1.5960 0.8245 0.8110 0.8166 0.8070 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.1732 0.6362 0.6989 0.6362 0.1718 0.7042 0.1060 0.7620 0.6190 0.1208 0.1413 0.7627 0.6353 0.1311 0.1248 0.1840 0.1692 0.7647 0.1291 0.1206 0.6912 0.1272 0.6733 0.6268 0.1609 0.1300 0.1851 0.7642 0.6228 0.1256 0.1373 0.6993 0.6913 0.1714 0.7256 0.6896 0.6380 0.7653 0.1049 0.6783 0.6843 0.6449 0.6604 0.1688 0.6744 0.7756 0.1508 0.6744 0.6916 0 18 0 39 0 41 1 9 1 11 2 11 2 31 3 4 3 7 3 24 3 33 5 6 5 8 5 30 5 40 7 37 8 22 9 10 9 14 9 20 11 12 12 25 13 14 13 15 13 32 13 35 15 28 16 17 16 18 16 21 16 29 19 20 19 21 19 26 22 23 22 24 25 26 25 27 25 41 28 29 28 30 31 32 31 33 31 39 34 35 34 36 34 38 37 38 37 40 -0.019017369 -1067.936692395306 -0.99471 -0.16435 -1.15906 -0.52055 -0.03050 -0.55105 0.91888 0.02355 0.94242 1.59224 4.04716 Orca 5.0.4 RELEASE 1 2 8s4p1d 4s 4s2p1d 2s 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 O H H O H O H H H O H O H O H H O H H O H H O H H O H H O H H O H H O H H O H H H H 1 2 2 1 2 1 2 2 2 1 2 1 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 2 2 223.99160000000003 AuxInfo=1/0/N:1;10;12;4;6;14;17;20;23;26;29;32;35;38/rA:42nOHHOHOHHHOHOHOHHOHHOHHOHHOHHOHHOHHOHHOHHHH/rB:;;;s4;;s6;s4;s6;s2;s10;s3;s12;;s14;s14;;s17;s17;;s20;s20;;s23;s23;;s26;s26;;s29;s29;;s32;s32;;s35;s35;;s38;s1;s38;s1;/rC:-1.6985,-1.3659,.284;2.3609,-2.1482,.5958;1.1657,-2.37,-1.1081;-1.0882,.8658,-3.1613;-1.1397,.7894,-4.1193;-1.717,2.8983,-.0734;-2.3441,3.5745,.2011;-.7245,1.7697,-2.9686;-2.2634,2.1482,-.4117;2.6713,-1.5523,1.3202;3.5966,-1.7771,1.4608;1.6047,-3.1033,-.6413;.8876,-3.5024,-.1117;1.8117,.8235,.1352;2.2522,.0872,.6042;1.1924,1.2414,.7863;-1.0807,-.353,2.6771;-1.8972,-.276,3.1813;-1.3501,-.6957,1.7867;.6621,-2.5055,3.0923;1.433,-2.1827,2.5901;.0464,-1.7474,3.0878;-3.0751,.8306,-1.1833;-2.8338,.0421,-.6763;-2.5016,.7895,-1.9721;-.5064,-3.8412,1.0448;-.1036,-3.432,1.8484;-.7739,-4.728,1.3045;.0788,1.981,1.8202;-.3556,1.1922,2.204;-.5785,2.3392,1.1912;.2753,-.749,-1.4411;.8185,-.1162,-.9168;-.1456,-.2229,-2.1537;2.4255,2.8598,-1.5834;2.3179,2.1151,-.9569;2.5781,3.6246,-1.0191;-.1948,3.2542,-2.4033;.7368,3.1204,-2.1255;-.9672,-1.125,-.3368;-.7058,3.2648,-1.5714;-1.5465,-2.3077,.4751; Method DFT(GTOs) Exchange PBE PBE kappa parameter XKappa 1.024500 XMuePBE 0.123457 Correlation PBE PBE beta parameter CBetaPBE 0.030000 LDAOpt PW91-LDA PostSCFGGA off Hybrid DFT is turned on ScalHFX 0.420000 ScalDFX 0.580000 ScalDFC 1.000000 ScalLDAC 1.000000 Perturbative correction 0.000000 Density functional embedding theory OFF RI-approximation to the Coulomb term is turned on functions 994 RIJ-ON(X) (HFX calculated with O(N)) on functions 994 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 140 Dim 266 ENuc 1298.2154115276 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-04 Converg. threshold II (energy diff.) 1.000e-05 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 COSX micro iterations for RIJONX calc off CNVSOSCF off 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-09 Eh TCut 1.000e-10 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-05 Eh 1-El. energy change 1.000e-02 Eh TolErr 5.000e-04 Smallest eigenvalue 3.009e-02 Time for diagonalization 0.013 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.014 sec Total time needed 0.028 sec 0 1 pbeh-3c DEFGRID2 loosescf smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 cpcm smd true smdsolvent "WATER" 223.99160000000003 AuxInfo=1/0/N:1;10;12;4;6;14;17;20;23;26;29;32;35;38/rA:42nOHHOHOHHHOHOHOHHOHHOHHOHHOHHOHHOHHOHHOHHHH/rB:;;;s4;;s6;s4;s6;s2;s10;s3;s12;;s14;s14;;s17;s17;;s20;s20;;s23;s23;;s26;s26;;s29;s29;;s32;s32;;s35;s35;;s38;s1;s38;s1;/rC:-1.6985,-1.3659,.284;2.3609,-2.1482,.5958;1.1657,-2.37,-1.1081;-1.0882,.8658,-3.1613;-1.1397,.7894,-4.1193;-1.717,2.8983,-.0734;-2.3441,3.5745,.2011;-.7245,1.7697,-2.9686;-2.2634,2.1482,-.4117;2.6713,-1.5523,1.3202;3.5966,-1.7771,1.4608;1.6047,-3.1033,-.6413;.8876,-3.5024,-.1117;1.8117,.8235,.1352;2.2522,.0872,.6042;1.1924,1.2414,.7863;-1.0807,-.353,2.6771;-1.8972,-.276,3.1813;-1.3501,-.6957,1.7867;.6621,-2.5055,3.0923;1.433,-2.1827,2.5901;.0464,-1.7474,3.0878;-3.0751,.8306,-1.1833;-2.8338,.0421,-.6763;-2.5016,.7895,-1.9721;-.5064,-3.8412,1.0448;-.1036,-3.432,1.8484;-.7739,-4.728,1.3045;.0788,1.981,1.8202;-.3556,1.1922,2.204;-.5785,2.3392,1.1912;.2753,-.749,-1.4411;.8185,-.1162,-.9168;-.1456,-.2229,-2.1537;2.4255,2.8598,-1.5834;2.3179,2.1151,-.9569;2.5781,3.6246,-1.0191;-.1948,3.2542,-2.4033;.7368,3.1204,-2.1255;-.9672,-1.125,-.3368;-.7058,3.2648,-1.5714;-1.5465,-2.3077,.4751; Epsilon 78.3550 Refrac 1.3328 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM O H 1.5200 1.2000 Solvent: WATER Soln 1.3328 Soln25 1.3323 Sola 0.0000 Solb 0.0000 Solg 0.0000 Solc 0.0000 Solh 0.0000 Calculating surface done! ( 0.0s) GEPOL surface points 2969 GEPOL Volume 1595.6006 GEPOL Surface-area 1211.8799 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.4s) Overall time for CPCM initialization 0.5s -1068.05740125 1298.21541153 -2366.27281278 -4061.79038071 1695.51756794 -0.08495287 -2129.31260679 1061.25520554 2.00640958 70.000121810430 70.000121810430 140.000243620860 -70.149128370565 -6.267958240036 -76.417086610601 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 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 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 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 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 -530.3489 -530.3167 -530.3109 -530.2595 -530.2068 -530.0946 -530.0778 -530.0615 -530.0305 -529.9425 -529.9344 -529.8968 -529.8232 -529.7356 -30.6133 -30.4677 -30.3548 -30.2567 -30.2333 -30.1035 -30.0552 -29.9237 -29.8659 -29.7563 -29.6514 -29.4789 -29.4343 -29.3179 -16.3568 -16.2355 -16.1874 -16.1558 -16.0852 -15.9967 -15.9878 -15.8901 -15.7520 -15.7226 -15.6649 -15.6357 -15.5939 -15.5297 -13.6709 -13.3372 -13.1312 -12.8328 -12.7483 -12.6219 -12.3295 -12.2118 -12.1937 -12.0869 -11.7536 -11.6606 -11.5783 -11.1253 -10.1994 -10.1729 -10.1630 -10.1297 -10.1034 -10.0264 -9.9908 -9.9538 -9.9107 -9.8934 -9.8779 -9.8452 -9.8034 -9.7129 2.5775 3.5431 4.0504 4.1865 4.5949 4.6271 5.2478 5.5895 6.1052 6.4698 6.6154 7.0165 7.1113 7.5487 8.5294 8.6284 8.7541 8.7842 8.9171 9.1766 9.2261 9.4401 9.5708 9.7123 9.7854 9.9398 10.2367 10.2856 22.0227 22.6122 22.9015 23.0214 23.1976 23.2978 23.5106 23.6543 23.7108 23.9246 24.1270 24.3227 24.6580 24.8078 24.9079 25.2863 25.4365 25.4859 25.7486 25.9865 26.3004 26.3230 26.5324 27.0820 27.2176 27.3910 27.4469 27.8011 28.0057 28.1142 28.1873 28.7681 28.9983 29.1129 29.2481 29.9554 30.0592 30.1311 30.4567 30.8579 30.9663 31.2173 31.2948 31.5468 31.9639 32.2069 32.2797 32.7206 32.8880 33.0360 33.1178 33.1659 33.4683 33.6019 33.8890 33.9805 34.1683 34.6652 34.8777 35.5154 36.9665 37.4046 37.5810 38.3740 38.5346 38.6879 39.3110 39.4113 40.6442 41.0676 46.1660 46.7884 47.4618 48.0058 48.0919 48.1032 48.1763 48.3071 48.3189 48.3837 48.3920 48.4207 48.4522 48.5209 48.5517 48.5935 48.6223 48.6252 48.6686 48.7156 48.7348 48.7483 48.7946 48.8195 48.8944 48.9238 48.9907 48.9950 49.0272 49.0947 49.1625 49.1859 49.2881 49.3668 49.7299 50.0261 50.1407 50.6857 51.1331 52.0526 52.2026 52.8372 52.9906 53.1180 53.3515 53.4558 53.6720 53.8458 54.2324 54.5132 54.5676 54.9126 55.3590 55.4911 55.6184 56.0367 67.9527 68.2984 68.4328 68.9581 69.1550 69.5762 69.8220 70.0392 70.1380 70.3234 70.6374 70.9871 71.8362 72.4401 73.5238 74.1103 74.1617 74.3364 74.3726 74.5841 74.7350 75.0018 75.0942 75.3028 75.4818 75.7710 76.1628 76.4523 686.5778 687.8799 689.4781 691.2646 692.2526 693.1956 693.9791 694.3723 695.0403 695.8306 696.1120 696.4431 696.8419 697.2359 -0.0000000 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 O H H O H O H H H O H O H O H H O H H O H H O H H O H H O H H O H H O H H O H H H H -0.934865 0.463295 0.456375 -0.903961 0.469529 -0.894442 0.469720 0.469195 0.467742 -0.896641 0.468110 -0.935217 0.452891 -0.938572 0.464864 0.462756 -0.898459 0.468151 0.471415 -0.937255 0.450192 0.453963 -0.922173 0.454851 0.458027 -0.904124 0.461368 0.466591 -0.951732 0.455745 0.455245 -0.945251 0.463252 0.467498 -0.912366 0.465532 0.458101 -0.946662 0.451307 0.464189 0.452629 0.459185 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 O H H O H O H H H O H O H O H H O H H O H H O H H O H H O H H O H H O H H O H H H H 8.9349 0.5367 0.5436 8.9040 0.5305 8.8944 0.5303 0.5308 0.5323 8.8966 0.5319 8.9352 0.5471 8.9386 0.5351 0.5372 8.8985 0.5318 0.5286 8.9373 0.5498 0.5460 8.9222 0.5451 0.5420 8.9041 0.5386 0.5334 8.9517 0.5443 0.5448 8.9453 0.5367 0.5325 8.9124 0.5345 0.5419 8.9467 0.5487 0.5358 0.5474 0.5408 8.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 1.0000 1.0000 -0.9349 0.4633 0.4564 -0.9040 0.4695 -0.8944 0.4697 0.4692 0.4677 -0.8966 0.4681 -0.9352 0.4529 -0.9386 0.4649 0.4628 -0.8985 0.4682 0.4714 -0.9373 0.4502 0.4540 -0.9222 0.4549 0.4580 -0.9041 0.4614 0.4666 -0.9517 0.4557 0.4552 -0.9453 0.4633 0.4675 -0.9124 0.4655 0.4581 -0.9467 0.4513 0.4642 0.4526 0.4592 1.6399 0.8117 0.8101 1.6817 0.7653 1.6927 0.7638 0.8059 0.8070 1.6865 0.7659 1.6117 0.8184 1.6479 0.8061 0.8150 1.6906 0.7657 0.8029 1.6068 0.8190 0.8161 1.6257 0.8055 0.8116 1.6705 0.8137 0.7680 1.5939 0.8164 0.8159 1.6374 0.8096 0.8073 1.6299 0.8058 0.7744 1.5960 0.8244 0.8107 0.8166 0.8072 1.6399 0.8117 0.8101 1.6817 0.7653 1.6927 0.7638 0.8059 0.8070 1.6865 0.7659 1.6117 0.8184 1.6479 0.8061 0.8150 1.6906 0.7657 0.8029 1.6068 0.8190 0.8161 1.6257 0.8055 0.8116 1.6705 0.8137 0.7680 1.5939 0.8164 0.8159 1.6374 0.8096 0.8073 1.6299 0.8058 0.7744 1.5960 0.8244 0.8107 0.8166 0.8072 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.1737 0.6360 0.6992 0.6350 0.1728 0.7030 0.1074 0.7620 0.6182 0.1213 0.1416 0.7627 0.6349 0.1313 0.1250 0.1846 0.1695 0.7648 0.1294 0.1210 0.6911 0.1274 0.6731 0.6264 0.1613 0.1301 0.1855 0.7643 0.6223 0.1257 0.1374 0.6990 0.6913 0.1718 0.7264 0.6889 0.6375 0.7653 0.1050 0.6782 0.6839 0.6442 0.6599 0.1688 0.6741 0.7755 0.1513 0.6738 0.6915 0 18 0 39 0 41 1 9 1 11 2 11 2 31 3 4 3 7 3 24 3 33 5 6 5 8 5 30 5 40 7 37 8 22 9 10 9 14 9 20 11 12 12 25 13 14 13 15 13 32 13 35 15 28 16 17 16 18 16 21 16 29 19 20 19 21 19 26 22 23 22 24 25 26 25 27 25 41 28 29 28 30 31 32 31 33 31 39 34 35 34 36 34 38 37 38 37 40 -0.019030912 -1067.936719458112 -0.98371 -0.16452 -1.14823 -0.51565 -0.02535 -0.54100 0.91230 0.01808 0.93038 1.57376 4.00019 Orca 5.0.4 RELEASE 1 2 8s4p1d 4s 4s2p1d 2s 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 O H H O H O H H H O H O H O H H O H H O H H O H H O H H O H H O H H O H H O H H H H 1 2 2 1 2 1 2 2 2 1 2 1 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 2 2 223.99160000000003 AuxInfo=1/0/N:1;10;12;4;6;14;17;20;23;26;29;32;35;38/rA:42nOHHOHOHHHOHOHOHHOHHOHHOHHOHHOHHOHHOHHOHHHH/rB:;;;s4;;s6;s4;s6;s2;s10;s3;s12;;s14;s14;;s17;s17;;s20;s20;;s23;s23;;s26;s26;;s29;s29;;s32;s32;;s35;s35;;s38;s1;s38;s1;/rC:-1.7089,-1.3635,.2992;2.3582,-2.1354,.5965;1.1592,-2.3357,-1.0982;-1.0862,.862,-3.1659;-1.132,.7766,-4.1232;-1.7053,2.8929,-.078;-2.3297,3.5734,.1926;-.7227,1.7678,-2.9785;-2.2545,2.1464,-.4202;2.6687,-1.5456,1.3268;3.5944,-1.77,1.4645;1.605,-3.0733,-.6442;.8924,-3.4872,-.1201;1.8093,.8355,.1535;2.2496,.0961,.6181;1.1883,1.2486,.8065;-1.0767,-.3636,2.6911;-1.8874,-.293,3.2056;-1.3541,-.7031,1.8014;.6633,-2.5236,3.0856;1.4344,-2.1954,2.5871;.048,-1.7656,3.0874;-3.0746,.8394,-1.1966;-2.8448,.0496,-.6872;-2.4971,.7924,-1.9826;-.5032,-3.8429,1.0296;-.097,-3.4419,1.8358;-.7647,-4.7346,1.2789;.0694,1.9784,1.8359;-.3621,1.1876,2.2184;-.5845,2.3336,1.2014;.2636,-.7313,-1.4175;.8084,-.0965,-.8966;-.1502,-.2123,-2.1399;2.4225,2.8335,-1.6078;2.3127,2.1059,-.9609;2.5942,3.612,-1.0673;-.1921,3.2475,-2.4144;.7395,3.1067,-2.1407;-.9784,-1.1135,-.3193;-.6993,3.2585,-1.5807;-1.5515,-2.3063,.4802; Method DFT(GTOs) Exchange PBE PBE kappa parameter XKappa 1.024500 XMuePBE 0.123457 Correlation PBE PBE beta parameter CBetaPBE 0.030000 LDAOpt PW91-LDA PostSCFGGA off Hybrid DFT is turned on ScalHFX 0.420000 ScalDFX 0.580000 ScalDFC 1.000000 ScalLDAC 1.000000 Perturbative correction 0.000000 Density functional embedding theory OFF RI-approximation to the Coulomb term is turned on functions 994 RIJ-ON(X) (HFX calculated with O(N)) on functions 994 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 140 Dim 266 ENuc 1298.9292472854 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-04 Converg. threshold II (energy diff.) 1.000e-05 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 COSX micro iterations for RIJONX calc off CNVSOSCF off 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-09 Eh TCut 1.000e-10 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-05 Eh 1-El. energy change 1.000e-02 Eh TolErr 5.000e-04 Smallest eigenvalue 2.999e-02 Time for diagonalization 0.013 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 0.026 sec 0 1 pbeh-3c DEFGRID2 loosescf smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 cpcm smd true smdsolvent "WATER" 223.99160000000003 AuxInfo=1/0/N:1;10;12;4;6;14;17;20;23;26;29;32;35;38/rA:42nOHHOHOHHHOHOHOHHOHHOHHOHHOHHOHHOHHOHHOHHHH/rB:;;;s4;;s6;s4;s6;s2;s10;s3;s12;;s14;s14;;s17;s17;;s20;s20;;s23;s23;;s26;s26;;s29;s29;;s32;s32;;s35;s35;;s38;s1;s38;s1;/rC:-1.7089,-1.3635,.2992;2.3582,-2.1354,.5965;1.1592,-2.3357,-1.0982;-1.0862,.862,-3.1659;-1.132,.7766,-4.1232;-1.7053,2.8929,-.078;-2.3297,3.5734,.1926;-.7227,1.7678,-2.9785;-2.2545,2.1464,-.4202;2.6687,-1.5456,1.3268;3.5944,-1.77,1.4645;1.605,-3.0733,-.6442;.8924,-3.4872,-.1201;1.8093,.8355,.1535;2.2496,.0961,.6181;1.1883,1.2486,.8065;-1.0767,-.3636,2.6911;-1.8874,-.293,3.2056;-1.3541,-.7031,1.8014;.6633,-2.5236,3.0856;1.4344,-2.1954,2.5871;.048,-1.7656,3.0874;-3.0746,.8394,-1.1966;-2.8448,.0496,-.6872;-2.4971,.7924,-1.9826;-.5032,-3.8429,1.0296;-.097,-3.4419,1.8358;-.7647,-4.7346,1.2789;.0694,1.9784,1.8359;-.3621,1.1876,2.2184;-.5845,2.3336,1.2014;.2636,-.7313,-1.4175;.8084,-.0965,-.8966;-.1502,-.2123,-2.1399;2.4225,2.8335,-1.6078;2.3127,2.1059,-.9609;2.5942,3.612,-1.0673;-.1921,3.2475,-2.4144;.7395,3.1067,-2.1407;-.9784,-1.1135,-.3193;-.6993,3.2585,-1.5807;-1.5515,-2.3063,.4802; Epsilon 78.3550 Refrac 1.3328 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM O H 1.5200 1.2000 Solvent: WATER Soln 1.3328 Soln25 1.3323 Sola 0.0000 Solb 0.0000 Solg 0.0000 Solc 0.0000 Solh 0.0000 Calculating surface done! ( 0.0s) GEPOL surface points 2970 GEPOL Volume 1595.7788 GEPOL Surface-area 1211.1442 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.5s) Overall time for CPCM initialization 0.5s -1068.05764162 1298.92924729 -2366.98688890 -4063.24530868 1696.25841978 -0.08477746 -2129.31558231 1061.25794070 2.00640721 70.000132899156 70.000132899156 140.000265798312 -70.149627008369 -6.268416540652 -76.418043549021 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 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 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 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 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 -530.3499 -530.3117 -530.3026 -530.2585 -530.2029 -530.0997 -530.0733 -530.0660 -530.0281 -529.9508 -529.9254 -529.8950 -529.8182 -529.7376 -30.6144 -30.4695 -30.3509 -30.2564 -30.2309 -30.1007 -30.0540 -29.9219 -29.8677 -29.7522 -29.6512 -29.4763 -29.4312 -29.3136 -16.3645 -16.2329 -16.1836 -16.1557 -16.0887 -16.0002 -15.9876 -15.8903 -15.7594 -15.7317 -15.6707 -15.6337 -15.5998 -15.5292 -13.6751 -13.3362 -13.1309 -12.8313 -12.7450 -12.6206 -12.3335 -12.2092 -12.1909 -12.0858 -11.7535 -11.6539 -11.5768 -11.1204 -10.1957 -10.1698 -10.1610 -10.1247 -10.1003 -10.0265 -9.9929 -9.9518 -9.9102 -9.8957 -9.8736 -9.8451 -9.8016 -9.7133 2.5830 3.5476 4.0546 4.1950 4.5977 4.6271 5.2477 5.5860 6.1161 6.4762 6.6244 7.0215 7.1180 7.5506 8.5367 8.6346 8.7702 8.7861 8.9386 9.1988 9.2344 9.4581 9.5906 9.7287 9.8024 9.9527 10.2397 10.2958 22.0146 22.6222 22.8982 23.0144 23.1897 23.2856 23.5125 23.6582 23.7171 23.9151 24.1224 24.3138 24.6573 24.8054 24.8917 25.2721 25.4278 25.4890 25.7320 25.9639 26.2906 26.3199 26.5341 27.0722 27.1954 27.3853 27.4620 27.7990 27.9912 28.1103 28.2035 28.7539 28.9920 29.0948 29.2355 29.9559 30.0618 30.1295 30.4777 30.8628 30.9962 31.2368 31.3257 31.5385 31.9861 32.2208 32.2843 32.7499 32.8915 33.0541 33.1327 33.1858 33.4664 33.6144 33.9083 34.0071 34.1997 34.6695 34.8764 35.5528 36.9765 37.4066 37.5775 38.4185 38.5516 38.6676 39.3074 39.4264 40.6266 41.0158 46.1857 46.7947 47.4634 48.0119 48.0942 48.1053 48.1807 48.3028 48.3223 48.3894 48.3962 48.4234 48.4519 48.5220 48.5561 48.5954 48.6240 48.6299 48.6720 48.7206 48.7399 48.7461 48.7985 48.8170 48.9007 48.9231 48.9848 48.9948 49.0208 49.0996 49.1581 49.1888 49.2856 49.3690 49.7317 50.0227 50.1377 50.6874 51.1389 52.0523 52.1553 52.8400 52.9844 53.1227 53.3477 53.4430 53.6564 53.8619 54.2270 54.4943 54.5778 54.8918 55.3550 55.4893 55.6179 56.0131 67.9676 68.3348 68.4719 68.9953 69.1678 69.5889 69.8764 70.0651 70.1624 70.3414 70.6658 71.0095 71.8299 72.4699 73.5263 74.1476 74.2176 74.3616 74.4012 74.6325 74.7704 75.0342 75.1472 75.3364 75.5026 75.7885 76.1815 76.4891 686.5904 687.8755 689.4935 691.3039 692.2591 693.2258 693.9816 694.4093 695.0782 695.8670 696.1291 696.4890 696.8643 697.2652 -0.0000000 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 O H H O H O H H H O H O H O H H O H H O H H O H H O H H O H H O H H O H H O H H H H -0.935037 0.463601 0.456673 -0.904254 0.469634 -0.894517 0.469655 0.469497 0.467800 -0.897304 0.467896 -0.935964 0.452722 -0.938831 0.464770 0.462933 -0.898793 0.467995 0.471406 -0.937260 0.450252 0.453746 -0.921576 0.454545 0.458494 -0.904434 0.461521 0.466470 -0.951703 0.455851 0.455466 -0.944980 0.463709 0.467888 -0.912618 0.465907 0.458307 -0.946873 0.451714 0.464513 0.452468 0.458709 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 O H H O H O H H H O H O H O H H O H H O H H O H H O H H O H H O H H O H H O H H H H 8.9350 0.5364 0.5433 8.9043 0.5304 8.8945 0.5303 0.5305 0.5322 8.8973 0.5321 8.9360 0.5473 8.9388 0.5352 0.5371 8.8988 0.5320 0.5286 8.9373 0.5497 0.5463 8.9216 0.5455 0.5415 8.9044 0.5385 0.5335 8.9517 0.5441 0.5445 8.9450 0.5363 0.5321 8.9126 0.5341 0.5417 8.9469 0.5483 0.5355 0.5475 0.5413 8.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 1.0000 1.0000 -0.9350 0.4636 0.4567 -0.9043 0.4696 -0.8945 0.4697 0.4695 0.4678 -0.8973 0.4679 -0.9360 0.4527 -0.9388 0.4648 0.4629 -0.8988 0.4680 0.4714 -0.9373 0.4503 0.4537 -0.9216 0.4545 0.4585 -0.9044 0.4615 0.4665 -0.9517 0.4559 0.4555 -0.9450 0.4637 0.4679 -0.9126 0.4659 0.4583 -0.9469 0.4517 0.4645 0.4525 0.4587 1.6391 0.8114 0.8105 1.6817 0.7652 1.6927 0.7638 0.8055 0.8070 1.6858 0.7661 1.6113 0.8186 1.6476 0.8063 0.8148 1.6900 0.7659 0.8029 1.6069 0.8190 0.8164 1.6264 0.8052 0.8113 1.6700 0.8135 0.7681 1.5940 0.8164 0.8156 1.6386 0.8091 0.8071 1.6298 0.8054 0.7742 1.5960 0.8241 0.8102 0.8169 0.8077 1.6391 0.8114 0.8105 1.6817 0.7652 1.6927 0.7638 0.8055 0.8070 1.6858 0.7661 1.6113 0.8186 1.6476 0.8063 0.8148 1.6900 0.7659 0.8029 1.6069 0.8190 0.8164 1.6264 0.8052 0.8113 1.6700 0.8135 0.7681 1.5940 0.8164 0.8156 1.6386 0.8091 0.8071 1.6298 0.8054 0.7742 1.5960 0.8241 0.8102 0.8169 0.8077 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.1747 0.6357 0.6998 0.6330 0.1745 0.7003 0.1104 0.7618 0.6168 0.1222 0.1421 0.7628 0.6344 0.1316 0.1251 0.1856 0.1699 0.7649 0.1298 0.1216 0.6912 0.1275 0.6728 0.6255 0.1617 0.1303 0.1863 0.7644 0.6214 0.1259 0.1375 0.6985 0.6915 0.1721 0.7280 0.6877 0.6369 0.7654 0.1049 0.6780 0.6834 0.6431 0.6590 0.1685 0.6733 0.7752 0.1523 0.6725 0.6916 0 18 0 39 0 41 1 9 1 11 2 11 2 31 3 4 3 7 3 24 3 33 5 6 5 8 5 30 5 40 7 37 8 22 9 10 9 14 9 20 11 12 12 25 13 14 13 15 13 32 13 35 15 28 16 17 16 18 16 21 16 29 19 20 19 21 19 26 22 23 22 24 25 26 25 27 25 41 28 29 28 30 31 32 31 33 31 39 34 35 34 36 34 38 37 38 37 40 -0.019052173 -1067.936759098615 -0.94904 -0.16503 -1.11408 -0.52098 -0.01533 -0.53631 0.88595 0.00570 0.89165 1.52442 3.87476 Orca 5.0.4 RELEASE 1 2 8s4p1d 4s 4s2p1d 2s 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 O H H O H O H H H O H O H O H H O H H O H H O H H O H H O H H O H H O H H O H H H H 1 2 2 1 2 1 2 2 2 1 2 1 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 2 2 223.99160000000003 AuxInfo=1/0/N:1;10;12;4;6;14;17;20;23;26;29;32;35;38/rA:42nOHHOHOHHHOHOHOHHOHHOHHOHHOHHOHHOHHOHHOHHHH/rB:;;;s4;;s6;s4;s6;s2;s10;s3;s12;;s14;s14;;s17;s17;;s20;s20;;s23;s23;;s26;s26;;s29;s29;;s32;s32;;s35;s35;;s38;s1;s38;s1;/rC:-1.7101,-1.3637,.299;2.3601,-2.1333,.5952;1.1594,-2.3342,-1.0993;-1.0868,.8614,-3.1662;-1.1316,.7755,-4.1234;-1.7064,2.8935,-.0779;-2.3302,3.5749,.1919;-.7237,1.7671,-2.9792;-2.2561,2.1477,-.4204;2.6691,-1.5456,1.3274;3.5949,-1.7691,1.4651;1.6049,-3.0722,-.6463;.8926,-3.4851,-.1217;1.8108,.8375,.1553;2.2497,.0975,.62;1.1909,1.2521,.8082;-1.0774,-.3652,2.692;-1.8878,-.2953,3.2067;-1.3547,-.7035,1.802;.6643,-2.5237,3.087;1.4353,-2.1956,2.5883;.0488,-1.766,3.0882;-3.0767,.8396,-1.1976;-2.8468,.0501,-.6881;-2.499,.7925,-1.9833;-.5028,-3.8432,1.0294;-.0987,-3.4422,1.8361;-.7629,-4.7355,1.2774;.0684,1.9785,1.8374;-.3629,1.1874,2.2193;-.5857,2.3333,1.2029;.2641,-.7301,-1.4169;.8076,-.0949,-.8955;-.1498,-.2117,-2.1394;2.424,2.8313,-1.6093;2.3137,2.1022,-.9654;2.5958,3.6072,-1.0673;-.1908,3.2473,-2.4145;.7405,3.1054,-2.1411;-.9797,-1.1139,-.3193;-.6976,3.2582,-1.5807;-1.5526,-2.3063,.4801; Method DFT(GTOs) Exchange PBE PBE kappa parameter XKappa 1.024500 XMuePBE 0.123457 Correlation PBE PBE beta parameter CBetaPBE 0.030000 LDAOpt PW91-LDA PostSCFGGA off Hybrid DFT is turned on ScalHFX 0.420000 ScalDFX 0.580000 ScalDFC 1.000000 ScalLDAC 1.000000 Perturbative correction 0.000000 Density functional embedding theory OFF RI-approximation to the Coulomb term is turned on functions 994 RIJ-ON(X) (HFX calculated with O(N)) on functions 994 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 140 Dim 266 ENuc 1298.6766783341 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-04 Converg. threshold II (energy diff.) 1.000e-05 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 COSX micro iterations for RIJONX calc off CNVSOSCF off 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-09 Eh TCut 1.000e-10 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-05 Eh 1-El. energy change 1.000e-02 Eh TolErr 5.000e-04 Smallest eigenvalue 3.003e-02 Time for diagonalization 0.014 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 0.026 sec 0 1 pbeh-3c DEFGRID2 loosescf smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 cpcm smd true smdsolvent "WATER" 223.99160000000003 AuxInfo=1/0/N:1;10;12;4;6;14;17;20;23;26;29;32;35;38/rA:42nOHHOHOHHHOHOHOHHOHHOHHOHHOHHOHHOHHOHHOHHHH/rB:;;;s4;;s6;s4;s6;s2;s10;s3;s12;;s14;s14;;s17;s17;;s20;s20;;s23;s23;;s26;s26;;s29;s29;;s32;s32;;s35;s35;;s38;s1;s38;s1;/rC:-1.7101,-1.3637,.299;2.3601,-2.1333,.5952;1.1594,-2.3342,-1.0993;-1.0868,.8614,-3.1662;-1.1316,.7755,-4.1234;-1.7064,2.8935,-.0779;-2.3302,3.5749,.1919;-.7237,1.7671,-2.9792;-2.2561,2.1477,-.4204;2.6691,-1.5456,1.3274;3.5949,-1.7691,1.4651;1.6049,-3.0722,-.6463;.8926,-3.4851,-.1217;1.8108,.8375,.1553;2.2497,.0975,.62;1.1909,1.2521,.8082;-1.0774,-.3652,2.692;-1.8878,-.2953,3.2067;-1.3547,-.7035,1.802;.6643,-2.5237,3.087;1.4353,-2.1956,2.5883;.0488,-1.766,3.0882;-3.0767,.8396,-1.1976;-2.8468,.0501,-.6881;-2.499,.7925,-1.9833;-.5028,-3.8432,1.0294;-.0987,-3.4422,1.8361;-.7629,-4.7355,1.2774;.0684,1.9785,1.8374;-.3629,1.1874,2.2193;-.5857,2.3333,1.2029;.2641,-.7301,-1.4169;.8076,-.0949,-.8955;-.1498,-.2117,-2.1394;2.424,2.8313,-1.6093;2.3137,2.1022,-.9654;2.5958,3.6072,-1.0673;-.1908,3.2473,-2.4145;.7405,3.1054,-2.1411;-.9797,-1.1139,-.3193;-.6976,3.2582,-1.5807;-1.5526,-2.3063,.4801; Epsilon 78.3550 Refrac 1.3328 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM O H 1.5200 1.2000 Solvent: WATER Soln 1.3328 Soln25 1.3323 Sola 0.0000 Solb 0.0000 Solg 0.0000 Solc 0.0000 Solh 0.0000 Calculating surface done! ( 0.0s) GEPOL surface points 2971 GEPOL Volume 1596.1498 GEPOL Surface-area 1211.7341 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.5s) Overall time for CPCM initialization 0.5s -1068.05754141 1298.67667833 -2366.73421975 -4062.72877961 1695.99455986 -0.08478039 -2129.32314696 1061.26560554 2.00639985 70.000131082278 70.000131082278 140.000262164556 -70.150662593715 -6.268323273466 -76.418985867181 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 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 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 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 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 -530.3467 -530.3080 -530.3020 -530.2592 -530.2013 -530.0998 -530.0700 -530.0576 -530.0264 -529.9572 -529.9248 -529.8940 -529.8208 -529.7413 -30.6150 -30.4698 -30.3523 -30.2580 -30.2336 -30.1057 -30.0560 -29.9260 -29.8696 -29.7549 -29.6546 -29.4810 -29.4344 -29.3179 -16.3657 -16.2346 -16.1850 -16.1566 -16.0907 -16.0053 -15.9887 -15.8915 -15.7594 -15.7381 -15.6729 -15.6366 -15.6015 -15.5324 -13.6733 -13.3338 -13.1316 -12.8310 -12.7462 -12.6209 -12.3342 -12.2087 -12.1905 -12.0867 -11.7544 -11.6527 -11.5787 -11.1221 -10.1959 -10.1702 -10.1617 -10.1260 -10.1009 -10.0269 -9.9934 -9.9536 -9.9119 -9.8983 -9.8743 -9.8450 -9.8034 -9.7139 2.5821 3.5468 4.0551 4.1950 4.6004 4.6280 5.2468 5.5862 6.1171 6.4769 6.6244 7.0192 7.1159 7.5515 8.5345 8.6354 8.7711 8.7821 8.9376 9.1957 9.2328 9.4558 9.5868 9.7275 9.8011 9.9502 10.2361 10.2913 22.0196 22.6233 22.8986 23.0173 23.1894 23.2886 23.5147 23.6585 23.7192 23.9162 24.1250 24.3143 24.6583 24.8063 24.8954 25.2745 25.4334 25.4946 25.7355 25.9662 26.2948 26.3256 26.5325 27.0767 27.1985 27.3865 27.4631 27.7967 27.9935 28.1075 28.2096 28.7539 28.9900 29.0912 29.2317 29.9537 30.0575 30.1264 30.4779 30.8570 30.9958 31.2379 31.3207 31.5352 31.9826 32.2168 32.2772 32.7510 32.8902 33.0560 33.1249 33.1843 33.4494 33.6080 33.9034 34.0034 34.1989 34.6662 34.8824 35.5467 36.9724 37.4046 37.5752 38.4131 38.5514 38.6654 39.3143 39.4293 40.6300 41.0150 46.1813 46.7919 47.4625 48.0110 48.0936 48.1063 48.1800 48.3019 48.3207 48.3891 48.3950 48.4216 48.4511 48.5212 48.5535 48.5934 48.6230 48.6281 48.6721 48.7209 48.7380 48.7437 48.7965 48.8144 48.9000 48.9207 48.9799 48.9940 49.0192 49.0962 49.1546 49.1859 49.2876 49.3672 49.7311 50.0221 50.1365 50.6860 51.1400 52.0571 52.1530 52.8425 52.9886 53.1239 53.3491 53.4439 53.6615 53.8686 54.2373 54.5004 54.5825 54.9006 55.3617 55.4911 55.6231 56.0175 67.9626 68.3354 68.4825 68.9970 69.1727 69.5894 69.8709 70.0615 70.1544 70.3387 70.6660 70.9957 71.8193 72.4589 73.5286 74.1620 74.2126 74.3664 74.4169 74.6223 74.7707 75.0300 75.1408 75.3293 75.4915 75.7853 76.1727 76.4769 686.5903 687.8750 689.4950 691.3055 692.2522 693.2162 693.9778 694.3954 695.0713 695.8580 696.1187 696.4775 696.8482 697.2513 -0.0000000 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 O H H O H O H H H O H O H O H H O H H O H H O H H O H H O H H O H H O H H O H H H H -0.934781 0.463530 0.456690 -0.904144 0.469663 -0.894383 0.469619 0.469453 0.467705 -0.897093 0.467909 -0.936100 0.452626 -0.938811 0.464698 0.462901 -0.898675 0.467975 0.471327 -0.937439 0.450209 0.453724 -0.921540 0.454500 0.458472 -0.904269 0.461405 0.466477 -0.951604 0.455812 0.455426 -0.944930 0.463676 0.467943 -0.912574 0.465906 0.458278 -0.946878 0.451751 0.464479 0.452415 0.458650 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 O H H O H O H H H O H O H O H H O H H O H H O H H O H H O H H O H H O H H O H H H H 8.9348 0.5365 0.5433 8.9041 0.5303 8.8944 0.5304 0.5305 0.5323 8.8971 0.5321 8.9361 0.5474 8.9388 0.5353 0.5371 8.8987 0.5320 0.5287 8.9374 0.5498 0.5463 8.9215 0.5455 0.5415 8.9043 0.5386 0.5335 8.9516 0.5442 0.5446 8.9449 0.5363 0.5321 8.9126 0.5341 0.5417 8.9469 0.5482 0.5355 0.5476 0.5413 8.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 1.0000 1.0000 -0.9348 0.4635 0.4567 -0.9041 0.4697 -0.8944 0.4696 0.4695 0.4677 -0.8971 0.4679 -0.9361 0.4526 -0.9388 0.4647 0.4629 -0.8987 0.4680 0.4713 -0.9374 0.4502 0.4537 -0.9215 0.4545 0.4585 -0.9043 0.4614 0.4665 -0.9516 0.4558 0.4554 -0.9449 0.4637 0.4679 -0.9126 0.4659 0.4583 -0.9469 0.4518 0.4645 0.4524 0.4587 1.6394 0.8115 0.8105 1.6818 0.7652 1.6927 0.7639 0.8056 0.8071 1.6861 0.7661 1.6111 0.8187 1.6475 0.8063 0.8149 1.6901 0.7659 0.8030 1.6066 0.8191 0.8164 1.6263 0.8052 0.8113 1.6701 0.8136 0.7681 1.5941 0.8165 0.8157 1.6386 0.8092 0.8071 1.6299 0.8055 0.7742 1.5959 0.8241 0.8102 0.8169 0.8077 1.6394 0.8115 0.8105 1.6818 0.7652 1.6927 0.7639 0.8056 0.8071 1.6861 0.7661 1.6111 0.8187 1.6475 0.8063 0.8149 1.6901 0.7659 0.8030 1.6066 0.8191 0.8164 1.6263 0.8052 0.8113 1.6701 0.8136 0.7681 1.5941 0.8165 0.8157 1.6386 0.8092 0.8071 1.6299 0.8055 0.7742 1.5959 0.8241 0.8102 0.8169 0.8077 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.1745 0.6362 0.7001 0.6334 0.1742 0.7002 0.1106 0.7618 0.6172 0.1220 0.1421 0.7628 0.6349 0.1314 0.1249 0.1853 0.1696 0.7649 0.1297 0.1215 0.6915 0.1274 0.6730 0.6259 0.1614 0.1302 0.1860 0.7644 0.6217 0.1259 0.1373 0.6986 0.6915 0.1717 0.7282 0.6878 0.6375 0.7654 0.1047 0.6782 0.6836 0.6434 0.6590 0.1682 0.6734 0.7752 0.1522 0.6725 0.6919 0 18 0 39 0 41 1 9 1 11 2 11 2 31 3 4 3 7 3 24 3 33 5 6 5 8 5 30 5 40 7 37 8 22 9 10 9 14 9 20 11 12 12 25 13 14 13 15 13 32 13 35 15 28 16 17 16 18 16 21 16 29 19 20 19 21 19 26 22 23 22 24 25 26 25 27 25 41 28 29 28 30 31 32 31 33 31 39 34 35 34 36 34 38 37 38 37 40 -0.019042800 -1067.936772570128 -0.94850 -0.16598 -1.11449 -0.52155 -0.01433 -0.53588 0.88218 0.00493 0.88711 1.52191 3.86839 Orca 5.0.4 RELEASE 1 2 8s4p1d 4s 4s2p1d 2s 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 O H H O H O H H H O H O H O H H O H H O H H O H H O H H O H H O H H O H H O H H H H 1 2 2 1 2 1 2 2 2 1 2 1 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 2 2 223.99160000000003 AuxInfo=1/0/N:1;10;12;4;6;14;17;20;23;26;29;32;35;38/rA:42nOHHOHOHHHOHOHOHHOHHOHHOHHOHHOHHOHHOHHOHHHH/rB:;;;s4;;s6;s4;s6;s2;s10;s3;s12;;s14;s14;;s17;s17;;s20;s20;;s23;s23;;s26;s26;;s29;s29;;s32;s32;;s35;s35;;s38;s1;s38;s1;/rC:-1.7101,-1.3637,.299;2.3601,-2.1333,.5952;1.1594,-2.3342,-1.0993;-1.0868,.8614,-3.1662;-1.1316,.7755,-4.1234;-1.7064,2.8935,-.0779;-2.3302,3.5749,.1919;-.7237,1.7671,-2.9792;-2.2561,2.1477,-.4204;2.6691,-1.5456,1.3274;3.5949,-1.7691,1.4651;1.6049,-3.0722,-.6463;.8926,-3.4851,-.1217;1.8108,.8375,.1553;2.2497,.0975,.62;1.1909,1.2521,.8082;-1.0774,-.3652,2.692;-1.8878,-.2953,3.2067;-1.3547,-.7035,1.802;.6643,-2.5237,3.087;1.4353,-2.1956,2.5883;.0488,-1.766,3.0882;-3.0767,.8396,-1.1976;-2.8468,.0501,-.6881;-2.499,.7925,-1.9833;-.5028,-3.8432,1.0294;-.0987,-3.4422,1.8361;-.7629,-4.7355,1.2774;.0684,1.9785,1.8374;-.3629,1.1874,2.2193;-.5857,2.3333,1.2029;.2641,-.7301,-1.4169;.8076,-.0949,-.8955;-.1498,-.2117,-2.1394;2.424,2.8313,-1.6093;2.3137,2.1022,-.9654;2.5958,3.6072,-1.0673;-.1908,3.2473,-2.4145;.7405,3.1054,-2.1411;-.9797,-1.1139,-.3193;-.6976,3.2582,-1.5807;-1.5526,-2.3063,.4801; Method DFT(GTOs) Exchange PBE PBE kappa parameter XKappa 1.024500 XMuePBE 0.123457 Correlation PBE PBE beta parameter CBetaPBE 0.030000 LDAOpt PW91-LDA PostSCFGGA off Hybrid DFT is turned on ScalHFX 0.420000 ScalDFX 0.580000 ScalDFC 1.000000 ScalLDAC 1.000000 Perturbative correction 0.000000 Density functional embedding theory OFF RI-approximation to the Coulomb term is turned on functions 994 RIJ-ON(X) (HFX calculated with O(N)) on functions 994 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 140 Dim 266 ENuc 1298.6766783341 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-04 Converg. threshold II (energy diff.) 1.000e-05 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 COSX micro iterations for RIJONX calc off CNVSOSCF off 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-09 Eh TCut 1.000e-10 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-05 Eh 1-El. energy change 1.000e-02 Eh TolErr 5.000e-04 Smallest eigenvalue 3.003e-02 Time for diagonalization 0.013 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 0.026 sec 0 1 pbeh-3c DEFGRID2 loosescf smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 cpcm smd true smdsolvent "WATER" 223.99160000000003 AuxInfo=1/0/N:1;10;12;4;6;14;17;20;23;26;29;32;35;38/rA:42nOHHOHOHHHOHOHOHHOHHOHHOHHOHHOHHOHHOHHOHHHH/rB:;;;s4;;s6;s4;s6;s2;s10;s3;s12;;s14;s14;;s17;s17;;s20;s20;;s23;s23;;s26;s26;;s29;s29;;s32;s32;;s35;s35;;s38;s1;s38;s1;/rC:-1.7101,-1.3637,.299;2.3601,-2.1333,.5952;1.1594,-2.3342,-1.0993;-1.0868,.8614,-3.1662;-1.1316,.7755,-4.1234;-1.7064,2.8935,-.0779;-2.3302,3.5749,.1919;-.7237,1.7671,-2.9792;-2.2561,2.1477,-.4204;2.6691,-1.5456,1.3274;3.5949,-1.7691,1.4651;1.6049,-3.0722,-.6463;.8926,-3.4851,-.1217;1.8108,.8375,.1553;2.2497,.0975,.62;1.1909,1.2521,.8082;-1.0774,-.3652,2.692;-1.8878,-.2953,3.2067;-1.3547,-.7035,1.802;.6643,-2.5237,3.087;1.4353,-2.1956,2.5883;.0488,-1.766,3.0882;-3.0767,.8396,-1.1976;-2.8468,.0501,-.6881;-2.499,.7925,-1.9833;-.5028,-3.8432,1.0294;-.0987,-3.4422,1.8361;-.7629,-4.7355,1.2774;.0684,1.9785,1.8374;-.3629,1.1874,2.2193;-.5857,2.3333,1.2029;.2641,-.7301,-1.4169;.8076,-.0949,-.8955;-.1498,-.2117,-2.1394;2.424,2.8313,-1.6093;2.3137,2.1022,-.9654;2.5958,3.6072,-1.0673;-.1908,3.2473,-2.4145;.7405,3.1054,-2.1411;-.9797,-1.1139,-.3193;-.6976,3.2582,-1.5807;-1.5526,-2.3063,.4801; Epsilon 78.3550 Refrac 1.3328 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM O H 1.5200 1.2000 Solvent: WATER Soln 1.3328 Soln25 1.3323 Sola 0.0000 Solb 0.0000 Solg 0.0000 Solc 0.0000 Solh 0.0000 Calculating surface done! ( 0.0s) GEPOL surface points 2971 GEPOL Volume 1596.1498 GEPOL Surface-area 1211.7341 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.4s) Overall time for CPCM initialization 0.5s -1068.05751538 1298.67667833 -2366.73419372 -4062.72724998 1695.99305626 -0.08478067 -2129.32123675 1061.26372137 2.00640161 70.000131080747 70.000131080747 140.000262161495 -70.150612029355 -6.268321474008 -76.418933503364 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 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 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 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 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 -530.3471 -530.3079 -530.3016 -530.2582 -530.2003 -530.0988 -530.0703 -530.0528 -530.0259 -529.9539 -529.9224 -529.8927 -529.8187 -529.7398 -30.6145 -30.4694 -30.3519 -30.2576 -30.2327 -30.1044 -30.0554 -29.9251 -29.8690 -29.7541 -29.6538 -29.4799 -29.4338 -29.3171 -16.3652 -16.2341 -16.1846 -16.1563 -16.0902 -16.0043 -15.9882 -15.8911 -15.7589 -15.7371 -15.6721 -15.6361 -15.6011 -15.5316 -13.6729 -13.3336 -13.1311 -12.8306 -12.7457 -12.6205 -12.3338 -12.2080 -12.1900 -12.0863 -11.7539 -11.6521 -11.5782 -11.1215 -10.1957 -10.1699 -10.1614 -10.1256 -10.1007 -10.0266 -9.9931 -9.9522 -9.9111 -9.8973 -9.8735 -9.8445 -9.8026 -9.7136 2.5825 3.5472 4.0556 4.1953 4.6009 4.6283 5.2472 5.5867 6.1175 6.4772 6.6249 7.0195 7.1163 7.5519 8.5348 8.6360 8.7715 8.7825 8.9380 9.1962 9.2333 9.4563 9.5872 9.7279 9.8017 9.9506 10.2365 10.2917 22.0199 22.6236 22.8989 23.0176 23.1898 23.2889 23.5152 23.6589 23.7197 23.9166 24.1254 24.3145 24.6586 24.8067 24.8957 25.2751 25.4340 25.4952 25.7359 25.9665 26.2956 26.3262 26.5331 27.0772 27.1991 27.3869 27.4635 27.7970 27.9939 28.1079 28.2102 28.7545 28.9905 29.0916 29.2320 29.9541 30.0578 30.1268 30.4785 30.8573 30.9965 31.2385 31.3212 31.5356 31.9829 32.2174 32.2776 32.7514 32.8905 33.0564 33.1254 33.1849 33.4498 33.6088 33.9038 34.0039 34.1994 34.6665 34.8832 35.5471 36.9728 37.4053 37.5757 38.4135 38.5519 38.6659 39.3149 39.4297 40.6304 41.0156 46.1818 46.7926 47.4629 48.0119 48.0940 48.1065 48.1804 48.3023 48.3211 48.3894 48.3954 48.4221 48.4515 48.5215 48.5541 48.5937 48.6234 48.6286 48.6726 48.7213 48.7385 48.7445 48.7971 48.8150 48.9004 48.9214 48.9807 48.9945 49.0196 49.0968 49.1551 49.1863 49.2883 49.3682 49.7316 50.0225 50.1370 50.6864 51.1405 52.0575 52.1532 52.8430 52.9890 53.1242 53.3495 53.4444 53.6619 53.8691 54.2377 54.5007 54.5828 54.9010 55.3619 55.4913 55.6239 56.0178 67.9630 68.3360 68.4837 68.9975 69.1732 69.5897 69.8712 70.0619 70.1548 70.3389 70.6667 70.9961 71.8197 72.4595 73.5290 74.1627 74.2133 74.3670 74.4178 74.6226 74.7713 75.0302 75.1415 75.3298 75.4919 75.7859 76.1730 76.4773 686.5913 687.8760 689.4967 691.3072 692.2532 693.2170 693.9789 694.3967 695.0728 695.8590 696.1196 696.4789 696.8490 697.2529 -0.0000000 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 O H H O H O H H H O H O H O H H O H H O H H O H H O H H O H H O H H O H H O H H H H -0.934781 0.463519 0.456676 -0.904133 0.469662 -0.894385 0.469620 0.469443 0.467701 -0.897085 0.467908 -0.936077 0.452613 -0.938815 0.464693 0.462898 -0.898672 0.467976 0.471325 -0.937426 0.450199 0.453717 -0.921522 0.454494 0.458462 -0.904253 0.461392 0.466473 -0.951577 0.455800 0.455412 -0.944879 0.463652 0.467931 -0.912528 0.465897 0.458266 -0.946853 0.451731 0.464476 0.452402 0.458649 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 O H H O H O H H H O H O H O H H O H H O H H O H H O H H O H H O H H O H H O H H H H 8.9348 0.5365 0.5433 8.9041 0.5303 8.8944 0.5304 0.5306 0.5323 8.8971 0.5321 8.9361 0.5474 8.9388 0.5353 0.5371 8.8987 0.5320 0.5287 8.9374 0.5498 0.5463 8.9215 0.5455 0.5415 8.9043 0.5386 0.5335 8.9516 0.5442 0.5446 8.9449 0.5363 0.5321 8.9125 0.5341 0.5417 8.9469 0.5483 0.5355 0.5476 0.5414 8.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 1.0000 1.0000 -0.9348 0.4635 0.4567 -0.9041 0.4697 -0.8944 0.4696 0.4694 0.4677 -0.8971 0.4679 -0.9361 0.4526 -0.9388 0.4647 0.4629 -0.8987 0.4680 0.4713 -0.9374 0.4502 0.4537 -0.9215 0.4545 0.4585 -0.9043 0.4614 0.4665 -0.9516 0.4558 0.4554 -0.9449 0.4637 0.4679 -0.9125 0.4659 0.4583 -0.9469 0.4517 0.4645 0.4524 0.4586 1.6394 0.8115 0.8105 1.6818 0.7652 1.6927 0.7639 0.8056 0.8071 1.6861 0.7661 1.6111 0.8187 1.6475 0.8063 0.8149 1.6901 0.7659 0.8030 1.6066 0.8191 0.8164 1.6263 0.8052 0.8113 1.6701 0.8136 0.7681 1.5941 0.8165 0.8157 1.6386 0.8092 0.8071 1.6300 0.8055 0.7742 1.5959 0.8241 0.8102 0.8169 0.8077 1.6394 0.8115 0.8105 1.6818 0.7652 1.6927 0.7639 0.8056 0.8071 1.6861 0.7661 1.6111 0.8187 1.6475 0.8063 0.8149 1.6901 0.7659 0.8030 1.6066 0.8191 0.8164 1.6263 0.8052 0.8113 1.6701 0.8136 0.7681 1.5941 0.8165 0.8157 1.6386 0.8092 0.8071 1.6300 0.8055 0.7742 1.5959 0.8241 0.8102 0.8169 0.8077 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.1745 0.6362 0.7001 0.6334 0.1742 0.7002 0.1106 0.7618 0.6172 0.1220 0.1421 0.7628 0.6349 0.1314 0.1249 0.1853 0.1696 0.7649 0.1297 0.1215 0.6915 0.1274 0.6730 0.6259 0.1614 0.1302 0.1860 0.7644 0.6217 0.1259 0.1373 0.6987 0.6915 0.1717 0.7282 0.6878 0.6375 0.7654 0.1046 0.6782 0.6836 0.6435 0.6590 0.1682 0.6735 0.7753 0.1523 0.6725 0.6919 0 18 0 39 0 41 1 9 1 11 2 11 2 31 3 4 3 7 3 24 3 33 5 6 5 8 5 30 5 40 7 37 8 22 9 10 9 14 9 20 11 12 12 25 13 14 13 15 13 32 13 35 15 28 16 17 16 18 16 21 16 29 19 20 19 21 19 26 22 23 22 24 25 26 25 27 25 41 28 29 28 30 31 32 31 33 31 39 34 35 34 36 34 38 37 38 37 40 -0.019042800 -1067.936746537926 -0.94850 -0.16600 -1.11450 -0.52155 -0.01427 -0.53582 0.88218 0.00496 0.88713 1.52192 3.86840