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 42 43 44 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 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 1 2 2 2 2 239.99100000000004 AuxInfo=1/0/N:1;10;12;4;6;14;17;20;23;26;29;32;35;38;41/rA:45nOHHOHOHHHOHOHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHHH/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;s38;;s41;s1;s41;s1;/rC:-1.3179,-.3451,-1.0848;-2.6312,-.2705,.0924;.172,2.6314,2.1861;3.893,-2.6001,-.8977;3.8073,-3.5541,-.806;-1.0576,3.4584,-.5887;-.2889,3.3072,-.0152;3.2596,-2.3673,-1.6091;-1.8025,3.1192,-.0572;-3.184,-.2101,.9;-2.581,-.558,1.5883;.8454,2.6864,1.4662;1.6131,3.1213,1.8498;-.8806,1.8102,-2.7143;-.9428,2.4576,-1.9703;-1.5147,2.1036,-3.376;1.0414,.3128,.2007;1.0446,1.1311,.7427;1.5882,-.3662,.6619;2.4403,-1.7232,1.3013;2.991,-2.0158,.5456;1.6633,-2.3145,1.2754;-2.9394,2.4114,1.2112;-3.0865,1.4345,1.0997;-3.8107,2.7995,1.3387;-1.1569,-1.1196,2.5729;-.5766,-.3705,2.3969;-.7809,-1.8413,2.0311;2.0097,-1.9141,-2.7561;2.2099,-2.1092,-3.677;1.9196,-.929,-2.6996;-.367,-2.8609,-1.6143;.4843,-2.635,-2.0347;-.8133,-1.9927,-1.5402;1.8036,.7296,-2.3713;1.6186,.6357,-1.4098;.9731,1.0864,-2.7213;.0594,-3.1039,1.0284;-.0898,-3.0702,.0497;-.0313,-4.0278,1.2814;-1.1523,2.5181,3.2626;-1.134,1.6239,3.6177;-1.2884,.3604,-1.7658;-1.869,2.5014,2.5903;-.5338,-.1529,-.5273; 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 1065 RIJ-ON(X) (HFX calculated with O(N)) on functions 1065 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 150 Dim 285 ENuc 1453.3838096066 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 3.064e-02 Time for diagonalization 0.016 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 0.031 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" 239.99100000000004 AuxInfo=1/0/N:1;10;12;4;6;14;17;20;23;26;29;32;35;38;41/rA:45nOHHOHOHHHOHOHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHHH/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;s38;;s41;s1;s41;s1;/rC:-1.3179,-.3451,-1.0848;-2.6312,-.2705,.0924;.172,2.6314,2.1861;3.893,-2.6001,-.8977;3.8073,-3.5541,-.806;-1.0576,3.4584,-.5887;-.2889,3.3072,-.0152;3.2596,-2.3673,-1.6091;-1.8025,3.1192,-.0572;-3.184,-.2101,.9;-2.581,-.558,1.5883;.8454,2.6864,1.4662;1.6131,3.1213,1.8498;-.8806,1.8102,-2.7143;-.9428,2.4576,-1.9703;-1.5147,2.1036,-3.376;1.0414,.3128,.2007;1.0446,1.1311,.7427;1.5882,-.3662,.6619;2.4403,-1.7232,1.3013;2.991,-2.0158,.5456;1.6633,-2.3145,1.2754;-2.9394,2.4114,1.2112;-3.0865,1.4345,1.0997;-3.8107,2.7995,1.3387;-1.1569,-1.1196,2.5729;-.5766,-.3705,2.3969;-.7809,-1.8413,2.0311;2.0097,-1.9141,-2.7561;2.2099,-2.1092,-3.677;1.9196,-.929,-2.6996;-.367,-2.8609,-1.6143;.4843,-2.635,-2.0347;-.8133,-1.9927,-1.5402;1.8036,.7296,-2.3713;1.6186,.6357,-1.4098;.9731,1.0864,-2.7213;.0594,-3.1039,1.0284;-.0898,-3.0702,.0497;-.0313,-4.0278,1.2814;-1.1523,2.5181,3.2626;-1.134,1.6239,3.6177;-1.2884,.3604,-1.7658;-1.869,2.5014,2.5903;-.5338,-.1529,-.5273; 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 3230 GEPOL Volume 1720.0424 GEPOL Surface-area 1333.6506 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.5s) Overall time for CPCM initialization 0.6s -1144.34050524 1453.38380961 -2597.72431485 -4476.60376266 1878.87944781 -0.10153763 -2281.43439540 1137.09389016 2.00637293 74.999952223799 74.999952223799 149.999904447598 -75.165082518764 -6.713016718031 -81.878099236794 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -530.3251 -530.2815 -530.2776 -530.2767 -530.1992 -530.1450 -530.1003 -530.0901 -530.0052 -529.9768 -529.9507 -529.8988 -529.8087 -529.8035 -529.7194 -30.5957 -30.4697 -30.3473 -30.3124 -30.2648 -30.0906 -30.0203 -30.0029 -29.9325 -29.8892 -29.6555 -29.5586 -29.5287 -29.4356 -29.3069 -16.2744 -16.2205 -16.1813 -16.1108 -16.0662 -16.0305 -15.9161 -15.8640 -15.8328 -15.8009 -15.7030 -15.6303 -15.6257 -15.5617 -15.5041 -13.6111 -13.3687 -13.2112 -13.0861 -12.8715 -12.5192 -12.4816 -12.2998 -12.2144 -12.0257 -11.8986 -11.7970 -11.6688 -11.5342 -11.1334 -10.2013 -10.1801 -10.1595 -10.1185 -10.1011 -10.0511 -9.9771 -9.9580 -9.9146 -9.9119 -9.8669 -9.8401 -9.7988 -9.7237 -9.7141 2.3232 3.3701 3.7409 4.2369 4.3948 4.6324 4.9483 5.2945 5.7452 6.2451 6.3239 6.5321 7.0423 7.2105 7.7712 8.1171 8.3126 8.5299 8.6296 9.1319 9.2005 9.2561 9.3823 9.5031 9.7359 9.7995 9.8212 10.0435 10.1024 10.2841 21.3685 22.0917 22.4645 22.5696 22.8460 23.0753 23.3218 23.4696 23.5709 23.7342 23.8809 24.2237 24.2569 24.4831 24.7361 24.9530 25.0658 25.3875 25.4797 25.6884 25.7813 26.1403 26.5073 26.7128 26.7486 26.7947 27.2047 27.3158 27.6093 27.7678 27.8978 28.0941 28.4474 28.5502 28.8335 29.0290 29.2384 29.4394 29.6871 30.0291 30.1647 30.5932 30.6484 30.8637 31.2241 31.2969 31.5607 31.5636 31.8548 32.2450 32.3488 32.4682 33.0824 33.1276 33.1555 33.2621 33.4733 33.6805 33.8411 33.9093 34.0650 34.3537 35.0363 35.4230 35.4608 35.9174 36.9424 37.3075 37.9009 38.5529 38.6196 39.1843 39.8740 40.4671 40.5339 46.8567 47.2050 47.5991 47.7739 47.9703 48.1542 48.1973 48.2332 48.3183 48.3223 48.3648 48.3936 48.4549 48.4913 48.5064 48.5282 48.5495 48.5627 48.5731 48.6044 48.6673 48.6948 48.7312 48.7640 48.8010 48.8183 48.8689 48.9022 48.9336 48.9706 49.0324 49.0378 49.1207 49.1720 49.2402 49.2698 49.3827 49.4397 50.0103 50.3842 50.6198 50.9743 50.9861 51.5610 52.6271 52.8396 53.3021 53.3702 53.4858 53.6716 53.6928 53.8821 54.1349 54.1916 54.4321 54.8199 55.3321 55.5707 56.0758 56.8706 67.7908 68.1351 68.3189 68.6065 69.0577 69.2171 69.5805 69.5876 69.7845 69.9827 70.1995 70.6409 70.7981 70.9303 73.1913 74.0553 74.1561 74.3909 74.5214 74.8049 74.9130 75.0128 75.1105 75.2662 75.4235 75.4684 75.6248 75.8025 75.9389 76.3404 687.2701 688.6809 689.1761 689.3098 690.7744 692.6725 693.1759 694.5485 695.0789 695.4590 695.7186 695.9747 696.2979 696.6741 697.7203 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 42 43 44 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 O H H H H -0.929398 0.457482 0.468549 -0.915235 0.456497 -0.932551 0.452527 0.461952 0.456688 -0.946962 0.449385 -0.900730 0.469264 -0.905386 0.468332 0.466352 -0.944698 0.471156 0.460451 -0.950724 0.447848 0.452932 -0.902552 0.469644 0.468509 -0.914679 0.450818 0.461431 -0.897597 0.469625 0.470241 -0.945804 0.453587 0.455652 -0.938415 0.459689 0.451579 -0.900920 0.467422 0.468590 -0.912643 0.462387 0.462857 0.465116 0.461733 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 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 O H H H H 8.9294 0.5425 0.5315 8.9152 0.5435 8.9326 0.5475 0.5380 0.5433 8.9470 0.5506 8.9007 0.5307 8.9054 0.5317 0.5336 8.9447 0.5288 0.5395 8.9507 0.5522 0.5471 8.9026 0.5304 0.5315 8.9147 0.5492 0.5386 8.8976 0.5304 0.5298 8.9458 0.5464 0.5443 8.9384 0.5403 0.5484 8.9009 0.5326 0.5314 8.9126 0.5376 0.5371 0.5349 0.5383 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 8.0000 1.0000 1.0000 1.0000 1.0000 -0.9294 0.4575 0.4685 -0.9152 0.4565 -0.9326 0.4525 0.4620 0.4567 -0.9470 0.4494 -0.9007 0.4693 -0.9054 0.4683 0.4664 -0.9447 0.4712 0.4605 -0.9507 0.4478 0.4529 -0.9026 0.4696 0.4685 -0.9147 0.4508 0.4614 -0.8976 0.4696 0.4702 -0.9458 0.4536 0.4557 -0.9384 0.4597 0.4516 -0.9009 0.4674 0.4686 -0.9126 0.4624 0.4629 0.4651 0.4617 1.6623 0.8137 0.8058 1.6235 0.7757 1.6116 0.8125 0.8107 0.8134 1.6035 0.8230 1.6801 0.7651 1.6717 0.8063 0.7679 1.6416 0.8018 0.8191 1.5909 0.8277 0.8170 1.6846 0.8075 0.7653 1.6227 0.7919 0.8112 1.6910 0.7642 0.8048 1.6022 0.8173 0.8147 1.6084 0.8129 0.8122 1.6829 0.8099 0.7652 1.6359 0.7734 0.8119 0.8077 0.8106 1.6623 0.8137 0.8058 1.6235 0.7757 1.6116 0.8125 0.8107 0.8134 1.6035 0.8230 1.6801 0.7651 1.6717 0.8063 0.7679 1.6416 0.8018 0.8191 1.5909 0.8277 0.8170 1.6846 0.8075 0.7653 1.6227 0.7919 0.8112 1.6910 0.7642 0.8048 1.6022 0.8173 0.8147 1.6084 0.8129 0.8122 1.6829 0.8099 0.7652 1.6359 0.7734 0.8119 0.8077 0.8106 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.1372 0.1356 0.6645 0.6633 0.6765 0.6336 0.1695 0.7769 0.6686 0.1491 0.7135 0.6910 0.1644 0.1412 0.1224 0.6856 0.1914 0.1394 0.7629 0.1482 0.6377 0.7654 0.1442 0.6483 0.6353 0.1480 0.1352 0.1794 0.6791 0.6866 0.1282 0.6118 0.7634 0.1458 0.7626 0.6823 0.1264 0.7624 0.6239 0.1229 0.1777 0.6936 0.6802 0.1812 0.6643 0.7215 0.6250 0.7633 0.7679 0.6608 0 1 0 33 0 42 0 44 1 9 2 11 2 40 3 4 3 7 3 20 5 6 5 8 5 14 7 28 8 22 9 10 9 23 10 25 11 12 11 17 13 14 13 15 13 42 16 17 16 18 16 35 16 44 18 19 19 20 19 21 21 37 22 23 22 24 22 43 25 26 25 27 27 37 28 29 28 30 28 32 30 34 31 32 31 33 31 38 34 35 34 36 37 38 37 39 40 41 40 43 -0.020647281 -1144.216990339816 -0.42006 -0.10333 -0.52339 -0.30094 0.26454 -0.03640 -0.57747 -0.00321 -0.58068 0.78259 1.98919 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 42 43 44 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 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 1 2 2 2 2 239.99100000000004 AuxInfo=1/0/N:1;10;12;4;6;14;17;20;23;26;29;32;35;38;41/rA:45nOHHOHOHHHOHOHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHHH/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;s38;;s41;s1;s41;s1;/rC:-1.3178,-.3438,-1.0858;-2.6303,-.2704,.0905;.1721,2.6301,2.1857;3.894,-2.597,-.8949;3.8109,-3.5512,-.8048;-1.0566,3.4577,-.5874;-.2883,3.3055,-.0136;3.2611,-2.3646,-1.6071;-1.8021,3.1189,-.0563;-3.1815,-.2082,.8992;-2.5776,-.5572,1.5864;.845,2.6863,1.4651;1.6124,3.1224,1.8477;-.8821,1.8117,-2.7144;-.947,2.457,-1.9687;-1.5177,2.104,-3.3746;1.0406,.3129,.1998;1.0436,1.1308,.7426;1.5878,-.3667,.6602;2.4375,-1.7232,1.3017;2.9893,-2.016,.5466;1.6617,-2.3167,1.2771;-2.9387,2.4123,1.212;-3.0856,1.4346,1.1039;-3.81,2.8005,1.3397;-1.1539,-1.118,2.5732;-.5756,-.3705,2.3897;-.7812,-1.8427,2.033;2.0112,-1.9157,-2.7546;2.2115,-2.1112,-3.6754;1.9203,-.9305,-2.6988;-.3676,-2.8595,-1.6139;.4835,-2.6342,-2.0356;-.8141,-1.9912,-1.54;1.8027,.7275,-2.3716;1.6182,.6345,-1.41;.9723,1.0844,-2.7218;.0569,-3.1056,1.0283;-.0886,-3.0701,.0489;-.0341,-4.0297,1.2797;-1.1518,2.5171,3.2628;-1.1334,1.6213,3.6143;-1.2887,.3619,-1.7666;-1.8685,2.503,2.5904;-.5333,-.152,-.5281; 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 1065 RIJ-ON(X) (HFX calculated with O(N)) on functions 1065 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 150 Dim 285 ENuc 1453.6267488267 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 3.064e-02 Time for diagonalization 0.016 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 0.031 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" 239.99100000000004 AuxInfo=1/0/N:1;10;12;4;6;14;17;20;23;26;29;32;35;38;41/rA:45nOHHOHOHHHOHOHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHHH/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;s38;;s41;s1;s41;s1;/rC:-1.3178,-.3438,-1.0858;-2.6303,-.2704,.0905;.1721,2.6301,2.1857;3.894,-2.597,-.8949;3.8109,-3.5512,-.8048;-1.0566,3.4577,-.5874;-.2883,3.3055,-.0136;3.2611,-2.3646,-1.6071;-1.8021,3.1189,-.0563;-3.1815,-.2082,.8992;-2.5776,-.5572,1.5864;.845,2.6863,1.4651;1.6124,3.1224,1.8477;-.8821,1.8117,-2.7144;-.947,2.457,-1.9687;-1.5177,2.104,-3.3746;1.0406,.3129,.1998;1.0436,1.1308,.7426;1.5878,-.3667,.6602;2.4375,-1.7232,1.3017;2.9893,-2.016,.5466;1.6617,-2.3167,1.2771;-2.9387,2.4123,1.212;-3.0856,1.4346,1.1039;-3.81,2.8005,1.3397;-1.1539,-1.118,2.5732;-.5756,-.3705,2.3897;-.7812,-1.8427,2.033;2.0112,-1.9157,-2.7546;2.2115,-2.1112,-3.6754;1.9203,-.9305,-2.6988;-.3676,-2.8595,-1.6139;.4835,-2.6342,-2.0356;-.8141,-1.9912,-1.54;1.8027,.7275,-2.3716;1.6182,.6345,-1.41;.9723,1.0844,-2.7218;.0569,-3.1056,1.0283;-.0886,-3.0701,.0489;-.0341,-4.0297,1.2797;-1.1518,2.5171,3.2628;-1.1334,1.6213,3.6143;-1.2887,.3619,-1.7666;-1.8685,2.503,2.5904;-.5333,-.152,-.5281; 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 3231 GEPOL Volume 1719.7338 GEPOL Surface-area 1333.2800 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.5s) Overall time for CPCM initialization 0.6s -1144.34058780 1453.62674883 -2597.96733662 -4477.08676259 1879.11942597 -0.10147191 -2281.43506606 1137.09447827 2.00637248 74.999947477232 74.999947477232 149.999894954465 -75.165075261371 -6.713116196811 -81.878191458182 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -530.3248 -530.2830 -530.2725 -530.2717 -530.2007 -530.1444 -530.1061 -530.0983 -530.0070 -529.9738 -529.9504 -529.9017 -529.8068 -529.8060 -529.7172 -30.5958 -30.4688 -30.3482 -30.3129 -30.2635 -30.0897 -30.0216 -30.0069 -29.9329 -29.8886 -29.6545 -29.5583 -29.5278 -29.4329 -29.3039 -16.2758 -16.2215 -16.1813 -16.1097 -16.0660 -16.0291 -15.9199 -15.8642 -15.8349 -15.8028 -15.7024 -15.6298 -15.6270 -15.5610 -15.5035 -13.6117 -13.3704 -13.2105 -13.0869 -12.8718 -12.5192 -12.4842 -12.3015 -12.2121 -12.0258 -11.8987 -11.7960 -11.6689 -11.5332 -11.1322 -10.2004 -10.1791 -10.1588 -10.1165 -10.1000 -10.0503 -9.9770 -9.9607 -9.9158 -9.9142 -9.8681 -9.8410 -9.7984 -9.7222 -9.7122 2.3242 3.3718 3.7434 4.2379 4.3963 4.6359 4.9497 5.2951 5.7461 6.2456 6.3286 6.5307 7.0414 7.2136 7.7717 8.1226 8.3119 8.5331 8.6309 9.1339 9.2050 9.2569 9.3823 9.5055 9.7337 9.8014 9.8243 10.0450 10.1037 10.2841 21.3686 22.0870 22.4599 22.5666 22.8415 23.0774 23.3230 23.4689 23.5719 23.7363 23.8830 24.2262 24.2542 24.4853 24.7354 24.9499 25.0660 25.3876 25.4760 25.6828 25.7805 26.1395 26.5088 26.7117 26.7478 26.7887 27.2049 27.3122 27.6131 27.7673 27.8983 28.0908 28.4520 28.5522 28.8330 29.0281 29.2348 29.4466 29.6869 30.0316 30.1673 30.5935 30.6465 30.8680 31.2264 31.2979 31.5643 31.5657 31.8548 32.2499 32.3572 32.4706 33.0888 33.1351 33.1548 33.2612 33.4773 33.6850 33.8505 33.9103 34.0700 34.3574 35.0425 35.4363 35.4646 35.9254 36.9608 37.3078 37.9077 38.5503 38.6337 39.1900 39.8797 40.4666 40.5363 46.8590 47.2068 47.6011 47.7792 47.9682 48.1552 48.1992 48.2336 48.3178 48.3248 48.3655 48.3941 48.4546 48.4936 48.5067 48.5289 48.5507 48.5633 48.5748 48.6043 48.6688 48.6960 48.7318 48.7649 48.7994 48.8129 48.8715 48.9022 48.9364 48.9717 49.0352 49.0417 49.1215 49.1688 49.2424 49.2723 49.3843 49.4389 50.0111 50.3787 50.6180 50.9751 50.9881 51.5638 52.6231 52.8325 53.2980 53.3641 53.4828 53.6685 53.6878 53.8754 54.1286 54.1888 54.4289 54.8203 55.3319 55.5731 56.0699 56.8601 67.8004 68.1470 68.3231 68.5995 69.0551 69.2257 69.5862 69.5985 69.7856 69.9947 70.2051 70.6416 70.7929 70.9308 73.1993 74.0613 74.1608 74.3970 74.5275 74.8133 74.9260 75.0198 75.1080 75.2731 75.4258 75.4787 75.6237 75.7964 75.9283 76.3438 687.2688 688.6842 689.1788 689.3166 690.7711 692.6736 693.1721 694.5520 695.0876 695.4643 695.7244 695.9738 696.3048 696.6780 697.7289 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 42 43 44 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 O H H H H -0.929469 0.457488 0.468589 -0.915254 0.456495 -0.932696 0.452530 0.461992 0.456674 -0.946861 0.449406 -0.900650 0.469298 -0.905498 0.468329 0.466299 -0.944668 0.471218 0.460508 -0.950665 0.447907 0.452907 -0.902596 0.469684 0.468480 -0.914753 0.450785 0.461430 -0.897596 0.469620 0.470281 -0.945803 0.453595 0.455670 -0.938350 0.459730 0.451614 -0.900998 0.467378 0.468541 -0.912656 0.462380 0.462845 0.465073 0.461768 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 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 O H H H H 8.9295 0.5425 0.5314 8.9153 0.5435 8.9327 0.5475 0.5380 0.5433 8.9469 0.5506 8.9006 0.5307 8.9055 0.5317 0.5337 8.9447 0.5288 0.5395 8.9507 0.5521 0.5471 8.9026 0.5303 0.5315 8.9148 0.5492 0.5386 8.8976 0.5304 0.5297 8.9458 0.5464 0.5443 8.9384 0.5403 0.5484 8.9010 0.5326 0.5315 8.9127 0.5376 0.5372 0.5349 0.5382 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 8.0000 1.0000 1.0000 1.0000 1.0000 -0.9295 0.4575 0.4686 -0.9153 0.4565 -0.9327 0.4525 0.4620 0.4567 -0.9469 0.4494 -0.9006 0.4693 -0.9055 0.4683 0.4663 -0.9447 0.4712 0.4605 -0.9507 0.4479 0.4529 -0.9026 0.4697 0.4685 -0.9148 0.4508 0.4614 -0.8976 0.4696 0.4703 -0.9458 0.4536 0.4557 -0.9384 0.4597 0.4516 -0.9010 0.4674 0.4685 -0.9127 0.4624 0.4628 0.4651 0.4618 1.6622 0.8137 0.8057 1.6235 0.7757 1.6114 0.8125 0.8107 0.8134 1.6037 0.8229 1.6804 0.7651 1.6715 0.8063 0.7679 1.6418 0.8017 0.8190 1.5911 0.8276 0.8170 1.6846 0.8074 0.7653 1.6226 0.7921 0.8112 1.6910 0.7642 0.8048 1.6022 0.8173 0.8147 1.6085 0.8128 0.8121 1.6828 0.8099 0.7652 1.6359 0.7734 0.8120 0.8077 0.8106 1.6622 0.8137 0.8057 1.6235 0.7757 1.6114 0.8125 0.8107 0.8134 1.6037 0.8229 1.6804 0.7651 1.6715 0.8063 0.7679 1.6418 0.8017 0.8190 1.5911 0.8276 0.8170 1.6846 0.8074 0.7653 1.6226 0.7921 0.8112 1.6910 0.7642 0.8048 1.6022 0.8173 0.8147 1.6085 0.8128 0.8121 1.6828 0.8099 0.7652 1.6359 0.7734 0.8120 0.8077 0.8106 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.1373 0.1356 0.6644 0.6631 0.6764 0.6334 0.1695 0.7769 0.6685 0.1493 0.7133 0.6910 0.1645 0.1413 0.1225 0.6856 0.1916 0.1394 0.7628 0.1482 0.6375 0.7654 0.1443 0.6482 0.6351 0.1480 0.1353 0.1795 0.6789 0.6867 0.1281 0.6115 0.7634 0.1459 0.7625 0.6824 0.1264 0.7624 0.6238 0.1230 0.1778 0.6935 0.6801 0.1814 0.6642 0.7217 0.6248 0.7633 0.7679 0.6608 0 1 0 33 0 42 0 44 1 9 2 11 2 40 3 4 3 7 3 20 5 6 5 8 5 14 7 28 8 22 9 10 9 23 10 25 11 12 11 17 13 14 13 15 13 42 16 17 16 18 16 35 16 44 18 19 19 20 19 21 21 37 22 23 22 24 22 43 25 26 25 27 27 37 28 29 28 30 28 32 30 34 31 32 31 33 31 38 34 35 34 36 37 38 37 39 40 41 40 43 -0.020656571 -1144.217005728031 -0.42198 -0.10149 -0.52348 -0.31195 0.26371 -0.04825 -0.58578 -0.00367 -0.58945 0.78982 2.00755 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 42 43 44 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 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 1 2 2 2 2 239.99100000000004 AuxInfo=1/0/N:1;10;12;4;6;14;17;20;23;26;29;32;35;38;41/rA:45nOHHOHOHHHOHOHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHHH/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;s38;;s41;s1;s41;s1;/rC:-1.3178,-.3438,-1.0858;-2.6303,-.2704,.0905;.1721,2.6301,2.1857;3.894,-2.597,-.8949;3.8109,-3.5512,-.8048;-1.0566,3.4577,-.5874;-.2883,3.3055,-.0136;3.2611,-2.3646,-1.6071;-1.8021,3.1189,-.0563;-3.1815,-.2082,.8992;-2.5776,-.5572,1.5864;.845,2.6863,1.4651;1.6124,3.1224,1.8477;-.8821,1.8117,-2.7144;-.947,2.457,-1.9687;-1.5177,2.104,-3.3746;1.0406,.3129,.1998;1.0436,1.1308,.7426;1.5878,-.3667,.6602;2.4375,-1.7232,1.3017;2.9893,-2.016,.5466;1.6617,-2.3167,1.2771;-2.9387,2.4123,1.212;-3.0856,1.4346,1.1039;-3.81,2.8005,1.3397;-1.1539,-1.118,2.5732;-.5756,-.3705,2.3897;-.7812,-1.8427,2.033;2.0112,-1.9157,-2.7546;2.2115,-2.1112,-3.6754;1.9203,-.9305,-2.6988;-.3676,-2.8595,-1.6139;.4835,-2.6342,-2.0356;-.8141,-1.9912,-1.54;1.8027,.7275,-2.3716;1.6182,.6345,-1.41;.9723,1.0844,-2.7218;.0569,-3.1056,1.0283;-.0886,-3.0701,.0489;-.0341,-4.0297,1.2797;-1.1518,2.5171,3.2628;-1.1334,1.6213,3.6143;-1.2887,.3619,-1.7666;-1.8685,2.503,2.5904;-.5333,-.152,-.5281; 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 1065 RIJ-ON(X) (HFX calculated with O(N)) on functions 1065 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 150 Dim 285 ENuc 1453.6267488267 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 3.064e-02 Time for diagonalization 0.016 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.015 sec Total time needed 0.031 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" 239.99100000000004 AuxInfo=1/0/N:1;10;12;4;6;14;17;20;23;26;29;32;35;38;41/rA:45nOHHOHOHHHOHOHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHHH/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;s38;;s41;s1;s41;s1;/rC:-1.3178,-.3438,-1.0858;-2.6303,-.2704,.0905;.1721,2.6301,2.1857;3.894,-2.597,-.8949;3.8109,-3.5512,-.8048;-1.0566,3.4577,-.5874;-.2883,3.3055,-.0136;3.2611,-2.3646,-1.6071;-1.8021,3.1189,-.0563;-3.1815,-.2082,.8992;-2.5776,-.5572,1.5864;.845,2.6863,1.4651;1.6124,3.1224,1.8477;-.8821,1.8117,-2.7144;-.947,2.457,-1.9687;-1.5177,2.104,-3.3746;1.0406,.3129,.1998;1.0436,1.1308,.7426;1.5878,-.3667,.6602;2.4375,-1.7232,1.3017;2.9893,-2.016,.5466;1.6617,-2.3167,1.2771;-2.9387,2.4123,1.212;-3.0856,1.4346,1.1039;-3.81,2.8005,1.3397;-1.1539,-1.118,2.5732;-.5756,-.3705,2.3897;-.7812,-1.8427,2.033;2.0112,-1.9157,-2.7546;2.2115,-2.1112,-3.6754;1.9203,-.9305,-2.6988;-.3676,-2.8595,-1.6139;.4835,-2.6342,-2.0356;-.8141,-1.9912,-1.54;1.8027,.7275,-2.3716;1.6182,.6345,-1.41;.9723,1.0844,-2.7218;.0569,-3.1056,1.0283;-.0886,-3.0701,.0489;-.0341,-4.0297,1.2797;-1.1518,2.5171,3.2628;-1.1334,1.6213,3.6143;-1.2887,.3619,-1.7666;-1.8685,2.503,2.5904;-.5333,-.152,-.5281; 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 3231 GEPOL Volume 1719.7338 GEPOL Surface-area 1333.2800 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.5s) Overall time for CPCM initialization 0.6s -1144.34058986 1453.62674883 -2597.96733869 -4477.08619273 1879.11885404 -0.10148478 -2281.43435318 1137.09376332 2.00637311 74.999947471147 74.999947471147 149.999894942293 -75.165064714128 -6.713120485868 -81.878185199996 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -530.3263 -530.2823 -530.2781 -530.2776 -530.1971 -530.1470 -530.1011 -530.0830 -530.0038 -529.9752 -529.9529 -529.8985 -529.8099 -529.8049 -529.7218 -30.5962 -30.4697 -30.3476 -30.3126 -30.2646 -30.0901 -30.0203 -30.0045 -29.9327 -29.8889 -29.6544 -29.5583 -29.5279 -29.4338 -29.3051 -16.2762 -16.2217 -16.1821 -16.1109 -16.0663 -16.0296 -15.9180 -15.8644 -15.8333 -15.8022 -15.7028 -15.6303 -15.6270 -15.5611 -15.5039 -13.6116 -13.3708 -13.2108 -13.0862 -12.8716 -12.5197 -12.4829 -12.3008 -12.2127 -12.0246 -11.8989 -11.7961 -11.6679 -11.5331 -11.1323 -10.2010 -10.1797 -10.1593 -10.1174 -10.0997 -10.0511 -9.9775 -9.9579 -9.9145 -9.9128 -9.8668 -9.8405 -9.7991 -9.7228 -9.7137 2.3245 3.3716 3.7438 4.2380 4.3959 4.6360 4.9499 5.2949 5.7460 6.2459 6.3284 6.5307 7.0415 7.2137 7.7717 8.1233 8.3118 8.5330 8.6312 9.1339 9.2047 9.2566 9.3820 9.5055 9.7338 9.8010 9.8244 10.0445 10.1032 10.2834 21.3685 22.0868 22.4600 22.5669 22.8417 23.0778 23.3229 23.4689 23.5721 23.7365 23.8830 24.2262 24.2538 24.4850 24.7354 24.9496 25.0660 25.3878 25.4761 25.6826 25.7805 26.1396 26.5092 26.7122 26.7482 26.7900 27.2049 27.3126 27.6141 27.7672 27.8982 28.0909 28.4521 28.5523 28.8333 29.0278 29.2349 29.4465 29.6882 30.0321 30.1668 30.5933 30.6460 30.8672 31.2261 31.2979 31.5640 31.5658 31.8549 32.2500 32.3579 32.4709 33.0882 33.1343 33.1545 33.2608 33.4766 33.6848 33.8502 33.9102 34.0702 34.3571 35.0427 35.4362 35.4641 35.9254 36.9614 37.3081 37.9081 38.5500 38.6337 39.1909 39.8791 40.4662 40.5359 46.8589 47.2069 47.6009 47.7792 47.9695 48.1549 48.1988 48.2337 48.3188 48.3246 48.3659 48.3939 48.4544 48.4930 48.5062 48.5282 48.5504 48.5635 48.5741 48.6040 48.6688 48.6956 48.7313 48.7653 48.8001 48.8168 48.8716 48.9024 48.9366 48.9719 49.0355 49.0413 49.1214 49.1687 49.2423 49.2722 49.3852 49.4385 50.0107 50.3798 50.6183 50.9745 50.9886 51.5634 52.6234 52.8329 53.2978 53.3641 53.4826 53.6680 53.6876 53.8750 54.1291 54.1889 54.4290 54.8200 55.3317 55.5729 56.0696 56.8607 67.8044 68.1474 68.3231 68.5989 69.0551 69.2258 69.5853 69.5988 69.7854 69.9950 70.2046 70.6410 70.7923 70.9307 73.1986 74.0611 74.1605 74.3984 74.5293 74.8132 74.9252 75.0200 75.1076 75.2732 75.4256 75.4789 75.6231 75.7959 75.9274 76.3433 687.2680 688.6847 689.1802 689.3169 690.7750 692.6730 693.1756 694.5542 695.0875 695.4650 695.7230 695.9724 696.3027 696.6778 697.7272 -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 42 43 44 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 O H H H H -0.929563 0.457538 0.468589 -0.915248 0.456503 -0.932771 0.452573 0.461997 0.456688 -0.946880 0.449343 -0.900661 0.469328 -0.905487 0.468307 0.466276 -0.944723 0.471253 0.460555 -0.950703 0.447944 0.452905 -0.902663 0.469729 0.468493 -0.914592 0.450704 0.461395 -0.897613 0.469632 0.470309 -0.945840 0.453594 0.455702 -0.938317 0.459764 0.451588 -0.901055 0.467397 0.468536 -0.912682 0.462358 0.462868 0.465123 0.461806 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 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 O H H H H 8.9296 0.5425 0.5314 8.9152 0.5435 8.9328 0.5474 0.5380 0.5433 8.9469 0.5507 8.9007 0.5307 8.9055 0.5317 0.5337 8.9447 0.5287 0.5394 8.9507 0.5521 0.5471 8.9027 0.5303 0.5315 8.9146 0.5493 0.5386 8.8976 0.5304 0.5297 8.9458 0.5464 0.5443 8.9383 0.5402 0.5484 8.9011 0.5326 0.5315 8.9127 0.5376 0.5371 0.5349 0.5382 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 8.0000 1.0000 1.0000 1.0000 1.0000 -0.9296 0.4575 0.4686 -0.9152 0.4565 -0.9328 0.4526 0.4620 0.4567 -0.9469 0.4493 -0.9007 0.4693 -0.9055 0.4683 0.4663 -0.9447 0.4713 0.4606 -0.9507 0.4479 0.4529 -0.9027 0.4697 0.4685 -0.9146 0.4507 0.4614 -0.8976 0.4696 0.4703 -0.9458 0.4536 0.4557 -0.9383 0.4598 0.4516 -0.9011 0.4674 0.4685 -0.9127 0.4624 0.4629 0.4651 0.4618 1.6621 0.8137 0.8057 1.6235 0.7757 1.6113 0.8125 0.8107 0.8134 1.6037 0.8230 1.6804 0.7651 1.6715 0.8063 0.7679 1.6418 0.8017 0.8190 1.5910 0.8276 0.8170 1.6845 0.8074 0.7653 1.6228 0.7921 0.8112 1.6910 0.7642 0.8048 1.6022 0.8173 0.8147 1.6086 0.8128 0.8122 1.6827 0.8099 0.7652 1.6359 0.7734 0.8119 0.8077 0.8105 1.6621 0.8137 0.8057 1.6235 0.7757 1.6113 0.8125 0.8107 0.8134 1.6037 0.8230 1.6804 0.7651 1.6715 0.8063 0.7679 1.6418 0.8017 0.8190 1.5910 0.8276 0.8170 1.6845 0.8074 0.7653 1.6228 0.7921 0.8112 1.6910 0.7642 0.8048 1.6022 0.8173 0.8147 1.6086 0.8128 0.8122 1.6827 0.8099 0.7652 1.6359 0.7734 0.8119 0.8077 0.8105 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.1374 0.1357 0.6643 0.6630 0.6763 0.6334 0.1696 0.7769 0.6684 0.1493 0.7132 0.6909 0.1645 0.1413 0.1225 0.6856 0.1916 0.1395 0.7628 0.1482 0.6375 0.7654 0.1444 0.6482 0.6350 0.1480 0.1354 0.1796 0.6788 0.6867 0.1281 0.6114 0.7634 0.1460 0.7625 0.6825 0.1263 0.7623 0.6237 0.1230 0.1778 0.6935 0.6800 0.1814 0.6642 0.7217 0.6248 0.7633 0.7679 0.6607 0 1 0 33 0 42 0 44 1 9 2 11 2 40 3 4 3 7 3 20 5 6 5 8 5 14 7 28 8 22 9 10 9 23 10 25 11 12 11 17 13 14 13 15 13 42 16 17 16 18 16 35 16 44 18 19 19 20 19 21 21 37 22 23 22 24 22 43 25 26 25 27 27 37 28 29 28 30 28 32 30 34 31 32 31 33 31 38 34 35 34 36 37 38 37 39 40 41 40 43 -0.020656571 -1144.217007793963 -0.42198 -0.10083 -0.52281 -0.31195 0.26402 -0.04794 -0.58578 -0.00373 -0.58952 0.78941 2.00651