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 45 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 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 2 239.99100000000004 AuxInfo=1/0/N:17;1;10;12;4;6;14;23;20;26;29;32;35;38;41/CRV:1.3;;;;;;;;;;;;;;/rA:46nOHHOHOHHHOHOHOHHO3HHOHHOHHOHHOHHOHHOHHOHHOHHHHH/rB:;;;s4;;s6;s4;s6;s2;s10;s3;s12;;s14;;;s17;s17;;s20;s20;s16;s23;s17;;s26;s26;;s29;s29;;s32;s32;;s35;s35;;s38;s38;;s41;s1;s41;s1;s14;/rC:-3.2033,-.1944,-1.962;-1.5576,1.0802,.6441;-1.3899,-2.1369,2.522;2.8024,-1.3443,.3924;3.2191,-.5655,-.0644;1.0709,1.6558,2.5669;.2405,1.3223,2.1647;3.3186,-2.118,.1438;1.5458,.8345,2.7897;-.9643,.5239,1.1926;-1.5166,-.1702,1.6146;-2.197,-1.6716,2.1844;-2.821,-1.6471,2.917;2.0385,2.6077,.2981;2.4396,3.4649,.4758;.7652,-2.195,2.9957;.549,.4263,-2.6549;.4941,-.2015,-1.8276;-.247,.1777,-3.2539;.1204,2.6826,-1.6498;-.7672,2.5608,-1.2554;.7532,2.7118,-.8964;.0587,-2.8742,2.9635;-.0291,-3.1815,3.8724;.3827,1.3873,-2.2811;-2.3104,-2.2821,-.5507;-1.3652,-2.1043,-.6764;-2.4408,-2.1228,.4021;2.0589,-.9659,2.9477;2.7733,-1.1761,3.5576;2.4271,-1.1169,2.0472;-1.4885,-.2156,-4.0431;-1.3764,-1.1378,-4.3001;-2.1876,-.2299,-3.3469;3.7106,.8061,-.8523;3.3365,.6969,-1.7329;3.1488,1.4954,-.4316;-2.3614,1.9934,-.6093;-2.7512,1.2515,-1.1258;-3.0929,2.5712,-.368;.324,-1.028,-.6216;1.2128,-1.2486,-.2552;-2.938,-.9779,-1.4121;-.1021,-.4368,.0484;-4.145,-.2957,-2.1362;1.7216,2.2657,1.1789; 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 1076 RIJ-ON(X) (HFX calculated with O(N)) on functions 1076 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 1 Mult 1 NEL 150 Dim 287 ENuc 1492.4205124238 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 2.455e-02 Time for diagonalization 0.017 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 0.033 sec 1 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:17;1;10;12;4;6;14;23;20;26;29;32;35;38;41/CRV:1.3;;;;;;;;;;;;;;/rA:46nOHHOHOHHHOHOHOHHO3HHOHHOHHOHHOHHOHHOHHOHHOHHHHH/rB:;;;s4;;s6;s4;s6;s2;s10;s3;s12;;s14;;;s17;s17;;s20;s20;s16;s23;s17;;s26;s26;;s29;s29;;s32;s32;;s35;s35;;s38;s38;;s41;s1;s41;s1;s14;/rC:-3.2033,-.1944,-1.962;-1.5576,1.0802,.6441;-1.3899,-2.1369,2.522;2.8024,-1.3443,.3924;3.2191,-.5655,-.0644;1.0709,1.6558,2.5669;.2405,1.3223,2.1647;3.3186,-2.118,.1438;1.5458,.8345,2.7897;-.9643,.5239,1.1926;-1.5166,-.1702,1.6146;-2.197,-1.6716,2.1844;-2.821,-1.6471,2.917;2.0385,2.6077,.2981;2.4396,3.4649,.4758;.7652,-2.195,2.9957;.549,.4263,-2.6549;.4941,-.2015,-1.8276;-.247,.1777,-3.2539;.1204,2.6826,-1.6498;-.7672,2.5608,-1.2554;.7532,2.7118,-.8964;.0587,-2.8742,2.9635;-.0291,-3.1815,3.8724;.3827,1.3873,-2.2811;-2.3104,-2.2821,-.5507;-1.3652,-2.1043,-.6764;-2.4408,-2.1228,.4021;2.0589,-.9659,2.9477;2.7733,-1.1761,3.5576;2.4271,-1.1169,2.0472;-1.4885,-.2156,-4.0431;-1.3764,-1.1378,-4.3001;-2.1876,-.2299,-3.3469;3.7106,.8061,-.8523;3.3365,.6969,-1.7329;3.1488,1.4954,-.4316;-2.3614,1.9934,-.6093;-2.7512,1.2515,-1.1258;-3.0929,2.5712,-.368;.324,-1.028,-.6216;1.2128,-1.2486,-.2552;-2.938,-.9779,-1.4121;-.1021,-.4368,.0484;-4.145,-.2957,-2.1362;1.7216,2.2657,1.1789; 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 3273 GEPOL Volume 1713.9553 GEPOL Surface-area 1318.1244 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.7s) Overall time for CPCM initialization 0.8s -1144.80453859 1492.42051242 -2637.22505102 -4535.43352314 1898.20847212 -0.15666294 -2282.23721374 1137.43267515 2.00648114 74.999845745181 74.999845745181 149.999691490361 -75.200639410375 -6.723782253304 -81.924421663680 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -531.2978 -530.5776 -530.5340 -530.5243 -530.5039 -530.4360 -530.4312 -530.4111 -530.3463 -530.3360 -530.2331 -530.2019 -530.1707 -530.1669 -529.9146 -31.7944 -30.7981 -30.7562 -30.5964 -30.5459 -30.4623 -30.3813 -30.2732 -30.2324 -30.0516 -29.9730 -29.8904 -29.8305 -29.7356 -29.5543 -17.0120 -16.9020 -16.5973 -16.4684 -16.3882 -16.3284 -16.3054 -16.2495 -16.2319 -16.2041 -16.1757 -16.0075 -16.0010 -15.9416 -15.7707 -15.7070 -13.7720 -13.5577 -13.4372 -13.3765 -13.1905 -12.9077 -12.6202 -12.5406 -12.3985 -12.1910 -12.1003 -11.9208 -11.8269 -11.7520 -11.3165 -10.5269 -10.4358 -10.4162 -10.3639 -10.3302 -10.3080 -10.2783 -10.2259 -10.2098 -10.1304 -10.1098 -10.0532 -10.0344 -9.8866 2.4164 3.3859 3.6094 4.1138 4.2998 4.5955 4.8801 5.0217 5.3186 5.4589 6.0166 6.1784 6.9345 7.0892 7.6466 7.7643 7.8897 8.2753 8.6009 8.8879 8.9678 9.1115 9.3693 9.5608 9.6426 9.7349 9.8375 9.9621 10.1014 10.3257 10.4011 20.7396 21.2813 21.5420 21.8835 22.3150 22.5494 22.6495 22.9406 23.0730 23.5305 23.6865 23.9789 24.1348 24.2696 24.2931 24.6408 24.6514 25.0069 25.1589 25.3110 25.7135 25.7568 26.0420 26.2378 26.5436 26.9297 27.0025 27.2328 27.2745 27.4839 27.5756 27.8194 27.8842 28.0615 28.1584 28.4210 28.8661 29.2062 29.5976 30.0610 30.2680 30.4232 30.8777 31.1587 31.2987 31.4820 31.5691 31.8225 31.8850 31.9466 32.1639 32.2801 32.5498 32.6187 32.7035 32.7886 33.2628 33.6170 33.7281 33.8900 34.0256 34.2630 34.5976 35.0187 35.0375 35.6990 35.9000 36.0659 36.8741 37.6622 38.3767 38.8126 39.1647 39.4488 39.9089 40.3232 46.5843 46.8104 47.0680 47.1335 47.6001 47.8297 47.8554 47.9847 48.0192 48.0520 48.1037 48.1212 48.1739 48.1894 48.2214 48.2414 48.2748 48.3216 48.3408 48.3555 48.3770 48.4019 48.4441 48.5013 48.5315 48.5721 48.5975 48.6304 48.6505 48.6821 48.7184 48.7534 48.9109 48.9298 49.0261 49.1217 49.1848 49.6876 49.9836 50.1218 50.6341 50.6639 50.9162 51.9255 52.2984 52.6099 52.9947 53.0928 53.2755 53.3704 53.5292 53.6749 53.8350 54.0116 54.3529 54.6789 54.9048 55.1255 55.8770 67.5330 68.0401 68.2599 68.3129 69.1000 69.1945 69.4654 69.7609 69.8420 70.0921 70.3539 70.8600 71.2409 72.4744 73.4735 73.6331 73.7153 73.9939 74.1488 74.6341 74.6968 74.8569 75.0544 75.3446 75.5461 75.6094 75.9799 76.1856 76.2939 78.6192 79.3847 687.3162 688.3226 688.9320 690.0521 691.3288 692.1519 694.1994 694.4614 695.3028 695.5027 695.8832 696.0206 696.6639 697.4883 698.9462 1.0000000 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 45 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 H -0.894861 0.471739 0.473803 -0.898136 0.479152 -0.941544 0.462743 0.476052 0.453310 -0.933087 0.470836 -0.901363 0.470675 -0.899873 0.472219 0.464583 -0.914279 0.503173 0.501010 -0.935410 0.471484 0.472350 -0.910407 0.463035 0.500285 -0.921729 0.455976 0.461867 -0.894527 0.470296 0.480388 -0.901618 0.472642 0.478071 -0.910958 0.460165 0.470327 -0.893689 0.480291 0.475181 -0.938366 0.478744 0.477193 0.470978 0.476631 0.474649 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 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 H 8.8949 0.5283 0.5262 8.8981 0.5208 8.9415 0.5373 0.5239 0.5467 8.9331 0.5292 8.9014 0.5293 8.8999 0.5278 0.5354 8.9143 0.4968 0.4990 8.9354 0.5285 0.5277 8.9104 0.5370 0.4997 8.9217 0.5440 0.5381 8.8945 0.5297 0.5196 8.9016 0.5274 0.5219 8.9110 0.5398 0.5297 8.8937 0.5197 0.5248 8.9384 0.5213 0.5228 0.5290 0.5234 0.5254 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 1.0000 -0.8949 0.4717 0.4738 -0.8981 0.4792 -0.9415 0.4627 0.4761 0.4533 -0.9331 0.4708 -0.9014 0.4707 -0.8999 0.4722 0.4646 -0.9143 0.5032 0.5010 -0.9354 0.4715 0.4723 -0.9104 0.4630 0.5003 -0.9217 0.4560 0.4619 -0.8945 0.4703 0.4804 -0.9016 0.4726 0.4781 -0.9110 0.4602 0.4703 -0.8937 0.4803 0.4752 -0.9384 0.4787 0.4772 0.4710 0.4766 0.4746 1.7054 0.8006 0.7996 1.7020 0.7954 1.6118 0.8072 0.7588 0.8155 1.6622 0.8018 1.6861 0.7642 1.6959 0.7612 0.8080 1.6662 0.7724 0.7773 1.6341 0.7999 0.8007 1.6351 0.7701 0.7756 1.6322 0.8046 0.8080 1.6976 0.7641 0.7880 1.6683 0.7617 0.7944 1.6415 0.7758 0.8018 1.7017 0.7895 0.7601 1.6576 0.7967 0.7978 0.8041 0.7579 0.8024 1.7054 0.8006 0.7996 1.7020 0.7954 1.6118 0.8072 0.7588 0.8155 1.6622 0.8018 1.6861 0.7642 1.6959 0.7612 0.8080 1.6662 0.7724 0.7773 1.6341 0.7999 0.8007 1.6351 0.7701 0.7756 1.6322 0.8046 0.8080 1.6976 0.7641 0.7880 1.6683 0.7617 0.7944 1.6415 0.7758 0.8018 1.7017 0.7895 0.7601 1.6576 0.7967 0.7978 0.8041 0.7579 0.8024 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.1483 0.1439 0.6158 0.7561 0.6513 0.1438 0.6280 0.1688 0.6091 0.7563 0.1423 0.1531 0.1827 0.6725 0.7000 0.1938 0.1358 0.1169 0.6490 0.1673 0.1465 0.7611 0.1140 0.7596 0.1433 0.1443 0.6058 0.6665 0.1406 0.5275 0.5479 0.5181 0.2400 0.2294 0.6721 0.6551 0.2573 0.1241 0.7711 0.7180 0.6924 0.1784 0.7626 0.6410 0.7616 0.6437 0.7685 0.6571 0.6410 0.7575 0.6395 0.6291 0 33 0 38 0 42 0 44 1 9 1 37 2 11 2 22 3 4 3 7 3 30 3 41 4 34 5 6 5 8 5 45 6 9 8 28 9 10 9 43 10 11 11 12 11 27 13 14 13 21 13 36 13 45 15 22 15 28 16 17 16 18 16 24 17 40 18 31 19 20 19 21 19 24 20 37 22 23 25 26 25 27 25 42 28 29 28 30 31 32 31 33 34 35 34 36 37 38 37 39 40 41 40 43 -0.021387104 -1144.677244359895 -1.14405 -0.06920 -1.21325 -1.23518 0.09248 -1.14270 2.34943 -1.08649 1.26294 2.09112 5.31519 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 45 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 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 2 239.99100000000004 AuxInfo=1/0/N:17;1;10;12;4;6;14;23;20;26;29;32;35;38;41/CRV:1.3;;;;;;;;;;;;;;/rA:46nOHHOHOHHHOHOHOHHO3HHOHHOHHOHHOHHOHHOHHOHHOHHHHH/rB:;;;s4;;s6;s4;s6;s2;s10;s3;s12;;s14;;;s17;s17;;s20;s20;s16;s23;s17;;s26;s26;;s29;s29;;s32;s32;;s35;s35;;s38;s38;;s41;s1;s41;s1;s14;/rC:-3.2033,-.1943,-1.9611;-1.5572,1.0798,.6436;-1.3917,-2.138,2.5237;2.8027,-1.3471,.3915;3.2196,-.5673,-.0635;1.0706,1.6537,2.5669;.2407,1.3197,2.1641;3.3196,-2.1201,.1419;1.5465,.8326,2.7884;-.9643,.5234,1.1924;-1.5166,-.1708,1.614;-2.1968,-1.6723,2.1833;-2.8235,-1.6466,2.913;2.0367,2.609,.2975;2.4384,3.4658,.4757;.7657,-2.1958,2.9987;.5483,.4265,-2.6545;.4954,-.2009,-1.8269;-.2475,.1767,-3.2533;.1188,2.6835,-1.6517;-.7685,2.562,-1.2565;.7521,2.7141,-.8988;.0578,-2.8735,2.971;-.0317,-3.1718,3.8813;.3811,1.3877,-2.2815;-2.3089,-2.2838,-.5521;-1.3638,-2.106,-.6781;-2.4386,-2.1235,.4007;2.0615,-.9673,2.9477;2.7769,-1.1749,3.5574;2.429,-1.1198,2.0472;-1.4896,-.2113,-4.0436;-1.3786,-1.1321,-4.3057;-2.1877,-.2288,-3.3465;3.7105,.8055,-.8504;3.3384,.6969,-1.7318;3.1477,1.4949,-.4311;-2.3608,1.9938,-.6087;-2.7511,1.2521,-1.1251;-3.0921,2.5699,-.3646;.3246,-1.0286,-.6223;1.2137,-1.2497,-.2569;-2.9373,-.9791,-1.4138;-.1012,-.4381,.0483;-4.1449,-.296,-2.136;1.7192,2.2671,1.1781; 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 1076 RIJ-ON(X) (HFX calculated with O(N)) on functions 1076 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 1 Mult 1 NEL 150 Dim 287 ENuc 1492.2375533084 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 2.453e-02 Time for diagonalization 0.017 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 0.033 sec 1 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:17;1;10;12;4;6;14;23;20;26;29;32;35;38;41/CRV:1.3;;;;;;;;;;;;;;/rA:46nOHHOHOHHHOHOHOHHO3HHOHHOHHOHHOHHOHHOHHOHHOHHHHH/rB:;;;s4;;s6;s4;s6;s2;s10;s3;s12;;s14;;;s17;s17;;s20;s20;s16;s23;s17;;s26;s26;;s29;s29;;s32;s32;;s35;s35;;s38;s38;;s41;s1;s41;s1;s14;/rC:-3.2033,-.1943,-1.9611;-1.5572,1.0798,.6436;-1.3917,-2.138,2.5237;2.8027,-1.3471,.3915;3.2196,-.5673,-.0635;1.0706,1.6537,2.5669;.2407,1.3197,2.1641;3.3196,-2.1201,.1419;1.5465,.8326,2.7884;-.9643,.5234,1.1924;-1.5166,-.1708,1.614;-2.1968,-1.6723,2.1833;-2.8235,-1.6466,2.913;2.0367,2.609,.2975;2.4384,3.4658,.4757;.7657,-2.1958,2.9987;.5483,.4265,-2.6545;.4954,-.2009,-1.8269;-.2475,.1767,-3.2533;.1188,2.6835,-1.6517;-.7685,2.562,-1.2565;.7521,2.7141,-.8988;.0578,-2.8735,2.971;-.0317,-3.1718,3.8813;.3811,1.3877,-2.2815;-2.3089,-2.2838,-.5521;-1.3638,-2.106,-.6781;-2.4386,-2.1235,.4007;2.0615,-.9673,2.9477;2.7769,-1.1749,3.5574;2.429,-1.1198,2.0472;-1.4896,-.2113,-4.0436;-1.3786,-1.1321,-4.3057;-2.1877,-.2288,-3.3465;3.7105,.8055,-.8504;3.3384,.6969,-1.7318;3.1477,1.4949,-.4311;-2.3608,1.9938,-.6087;-2.7511,1.2521,-1.1251;-3.0921,2.5699,-.3646;.3246,-1.0286,-.6223;1.2137,-1.2497,-.2569;-2.9373,-.9791,-1.4138;-.1012,-.4381,.0483;-4.1449,-.296,-2.136;1.7192,2.2671,1.1781; 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 3271 GEPOL Volume 1713.9064 GEPOL Surface-area 1318.0648 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.7s) Overall time for CPCM initialization 0.7s -1144.80455788 1492.23755331 -2637.04211119 -4535.06847814 1898.02636695 -0.15667617 -2282.24500751 1137.44044963 2.00647428 74.999848143031 74.999848143031 149.999696286062 -75.201430865382 -6.723782737641 -81.925213603023 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -531.2961 -530.5785 -530.5360 -530.5243 -530.5067 -530.4370 -530.4307 -530.4128 -530.3480 -530.3366 -530.2351 -530.2090 -530.1703 -530.1662 -529.9116 -31.7938 -30.7989 -30.7571 -30.5976 -30.5484 -30.4663 -30.3830 -30.2743 -30.2343 -30.0529 -29.9798 -29.8918 -29.8319 -29.7395 -29.5544 -17.0126 -16.9039 -16.5990 -16.4703 -16.3899 -16.3312 -16.3054 -16.2503 -16.2326 -16.2051 -16.1765 -16.0102 -16.0033 -15.9474 -15.7702 -15.7064 -13.7719 -13.5581 -13.4373 -13.3759 -13.1903 -12.9096 -12.6213 -12.5392 -12.4002 -12.1922 -12.1018 -11.9208 -11.8276 -11.7536 -11.3173 -10.5279 -10.4378 -10.4165 -10.3648 -10.3313 -10.3094 -10.2793 -10.2273 -10.2110 -10.1310 -10.1107 -10.0562 -10.0353 -9.8852 2.4173 3.3859 3.6105 4.1140 4.3008 4.5950 4.8825 5.0235 5.3193 5.4617 6.0173 6.1791 6.9351 7.0896 7.6476 7.7643 7.8893 8.2735 8.5999 8.8862 8.9659 9.1092 9.3702 9.5601 9.6412 9.7370 9.8374 9.9599 10.0989 10.3292 10.4022 20.7432 21.2834 21.5416 21.8854 22.3159 22.5505 22.6492 22.9423 23.0751 23.5287 23.6874 23.9798 24.1330 24.2742 24.2929 24.6440 24.6523 25.0081 25.1598 25.3159 25.7154 25.7559 26.0393 26.2379 26.5469 26.9295 27.0094 27.2318 27.2770 27.4878 27.5775 27.8187 27.8838 28.0589 28.1613 28.4211 28.8642 29.2042 29.6016 30.0635 30.2680 30.4225 30.8774 31.1557 31.2983 31.4806 31.5675 31.8168 31.8810 31.9494 32.1646 32.2810 32.5498 32.6205 32.6983 32.7867 33.2546 33.6137 33.7276 33.8880 34.0249 34.2633 34.5904 35.0108 35.0285 35.6958 35.9030 36.0625 36.8753 37.6628 38.3831 38.8172 39.1678 39.4510 39.9067 40.3270 46.5852 46.8125 47.0692 47.1294 47.5994 47.8287 47.8539 47.9846 48.0192 48.0507 48.1008 48.1193 48.1722 48.1875 48.2183 48.2401 48.2729 48.3197 48.3399 48.3551 48.3763 48.4020 48.4428 48.5007 48.5308 48.5712 48.5938 48.6284 48.6483 48.6813 48.7174 48.7492 48.9090 48.9262 49.0230 49.1211 49.1861 49.6916 49.9828 50.1212 50.6362 50.6654 50.9181 51.9248 52.2983 52.6110 52.9956 53.0949 53.2742 53.3715 53.5302 53.6780 53.8373 54.0128 54.3577 54.6786 54.9043 55.1233 55.8789 67.5368 68.0445 68.2673 68.3156 69.1075 69.2046 69.4644 69.7718 69.8432 70.0980 70.3647 70.8585 71.2416 72.4814 73.4700 73.6328 73.7126 73.9935 74.1394 74.6359 74.6993 74.8456 75.0473 75.3572 75.5439 75.6040 75.9832 76.1719 76.2873 78.6381 79.3907 687.3156 688.3240 688.9336 690.0445 691.3253 692.1490 694.1947 694.4623 695.2953 695.4947 695.8777 696.0155 696.6625 697.4853 698.9473 1.0000000 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 45 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 H -0.894825 0.471750 0.473850 -0.898082 0.479153 -0.941696 0.462751 0.476052 0.453201 -0.933162 0.470892 -0.901238 0.470732 -0.899811 0.472214 0.464531 -0.914402 0.503229 0.501004 -0.935376 0.471566 0.472326 -0.910485 0.463020 0.500284 -0.921747 0.455966 0.461827 -0.894525 0.470282 0.480341 -0.901592 0.472655 0.478066 -0.910898 0.460189 0.470263 -0.893640 0.480347 0.475204 -0.938344 0.478775 0.477162 0.470981 0.476648 0.474558 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 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 H 8.8948 0.5282 0.5262 8.8981 0.5208 8.9417 0.5372 0.5239 0.5468 8.9332 0.5291 8.9012 0.5293 8.8998 0.5278 0.5355 8.9144 0.4968 0.4990 8.9354 0.5284 0.5277 8.9105 0.5370 0.4997 8.9217 0.5440 0.5382 8.8945 0.5297 0.5197 8.9016 0.5273 0.5219 8.9109 0.5398 0.5297 8.8936 0.5197 0.5248 8.9383 0.5212 0.5228 0.5290 0.5234 0.5254 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 1.0000 -0.8948 0.4718 0.4738 -0.8981 0.4792 -0.9417 0.4628 0.4761 0.4532 -0.9332 0.4709 -0.9012 0.4707 -0.8998 0.4722 0.4645 -0.9144 0.5032 0.5010 -0.9354 0.4716 0.4723 -0.9105 0.4630 0.5003 -0.9217 0.4560 0.4618 -0.8945 0.4703 0.4803 -0.9016 0.4727 0.4781 -0.9109 0.4602 0.4703 -0.8936 0.4803 0.4752 -0.9383 0.4788 0.4772 0.4710 0.4766 0.4746 1.7054 0.8006 0.7996 1.7021 0.7953 1.6115 0.8072 0.7588 0.8156 1.6621 0.8017 1.6862 0.7642 1.6960 0.7612 0.8081 1.6659 0.7724 0.7773 1.6342 0.7998 0.8007 1.6349 0.7701 0.7756 1.6322 0.8046 0.8080 1.6975 0.7641 0.7880 1.6683 0.7616 0.7944 1.6415 0.7758 0.8018 1.7019 0.7895 0.7600 1.6576 0.7967 0.7978 0.8041 0.7579 0.8025 1.7054 0.8006 0.7996 1.7021 0.7953 1.6115 0.8072 0.7588 0.8156 1.6621 0.8017 1.6862 0.7642 1.6960 0.7612 0.8081 1.6659 0.7724 0.7773 1.6342 0.7998 0.8007 1.6349 0.7701 0.7756 1.6322 0.8046 0.8080 1.6975 0.7641 0.7880 1.6683 0.7616 0.7944 1.6415 0.7758 0.8018 1.7019 0.7895 0.7600 1.6576 0.7967 0.7978 0.8041 0.7579 0.8025 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.1483 0.1438 0.6160 0.7561 0.6512 0.1439 0.6283 0.1684 0.6092 0.7563 0.1422 0.1531 0.1825 0.6724 0.7001 0.1936 0.1359 0.1169 0.6490 0.1671 0.1464 0.7611 0.1140 0.7596 0.1431 0.1442 0.6061 0.6668 0.1404 0.5274 0.5478 0.5181 0.2401 0.2295 0.6720 0.6553 0.2573 0.1241 0.7711 0.7181 0.6925 0.1783 0.7626 0.6411 0.7616 0.6437 0.7686 0.6573 0.6410 0.7575 0.6395 0.6292 0 33 0 38 0 42 0 44 1 9 1 37 2 11 2 22 3 4 3 7 3 30 3 41 4 34 5 6 5 8 5 45 6 9 8 28 9 10 9 43 10 11 11 12 11 27 13 14 13 21 13 36 13 45 15 22 15 28 16 17 16 18 16 24 17 40 18 31 19 20 19 21 19 24 20 37 22 23 25 26 25 27 25 42 28 29 28 30 31 32 31 33 34 35 34 36 37 38 37 39 40 41 40 43 -0.021379676 -1144.677308478474 -1.14243 -0.07179 -1.21421 -1.22881 0.09315 -1.13567 2.33901 -1.08853 1.25048 2.08032 5.28776 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 45 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 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 2 239.99100000000004 AuxInfo=1/0/N:17;1;10;12;4;6;14;23;20;26;29;32;35;38;41/CRV:1.3;;;;;;;;;;;;;;/rA:46nOHHOHOHHHOHOHOHHO3HHOHHOHHOHHOHHOHHOHHOHHOHHHHH/rB:;;;s4;;s6;s4;s6;s2;s10;s3;s12;;s14;;;s17;s17;;s20;s20;s16;s23;s17;;s26;s26;;s29;s29;;s32;s32;;s35;s35;;s38;s38;;s41;s1;s41;s1;s14;/rC:-3.2022,-.1945,-1.9607;-1.5557,1.0783,.6428;-1.3965,-2.1359,2.5289;2.8052,-1.3563,.3884;3.2216,-.5752,-.0647;1.07,1.6468,2.5654;.2408,1.311,2.1624;3.3225,-2.1284,.1366;1.5479,.8268,2.7863;-.9641,.5207,1.1919;-1.5172,-.1738,1.6114;-2.199,-1.6759,2.1782;-2.8331,-1.6459,2.9006;2.0306,2.6133,.2945;2.4327,3.4692,.4759;.7652,-2.1918,3.017;.545,.427,-2.6546;.4931,-.203,-1.8291;-.2522,.1835,-3.2541;.1137,2.6863,-1.6577;-.7741,2.5649,-1.2632;.7457,2.7196,-.9043;.0551,-2.8668,2.9966;-.0388,-3.1484,3.9099;.3823,1.3886,-2.2805;-2.3033,-2.2899,-.5585;-1.3581,-2.1117,-.6842;-2.4315,-2.1299,.3947;2.0722,-.971,2.9479;2.7899,-1.1741,3.5564;2.437,-1.1264,2.0471;-1.4926,-.1989,-4.0482;-1.3858,-1.1184,-4.3156;-2.1903,-.2168,-3.3506;3.7109,.8042,-.844;3.3417,.6971,-1.7268;3.1463,1.4932,-.4265;-2.3591,1.9937,-.6062;-2.7509,1.2528,-1.1224;-3.0898,2.5668,-.3556;.3277,-1.0305,-.6241;1.2171,-1.2524,-.2604;-2.9335,-.9789,-1.4147;-.0983,-.441,.0466;-4.1437,-.2986,-2.1349;1.7153,2.2679,1.174; 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 1076 RIJ-ON(X) (HFX calculated with O(N)) on functions 1076 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 1 Mult 1 NEL 150 Dim 287 ENuc 1491.5222418917 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 2.449e-02 Time for diagonalization 0.017 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.026 sec Total time needed 0.044 sec 1 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:17;1;10;12;4;6;14;23;20;26;29;32;35;38;41/CRV:1.3;;;;;;;;;;;;;;/rA:46nOHHOHOHHHOHOHOHHO3HHOHHOHHOHHOHHOHHOHHOHHOHHHHH/rB:;;;s4;;s6;s4;s6;s2;s10;s3;s12;;s14;;;s17;s17;;s20;s20;s16;s23;s17;;s26;s26;;s29;s29;;s32;s32;;s35;s35;;s38;s38;;s41;s1;s41;s1;s14;/rC:-3.2022,-.1945,-1.9607;-1.5557,1.0783,.6428;-1.3965,-2.1359,2.5289;2.8052,-1.3563,.3884;3.2216,-.5752,-.0647;1.07,1.6468,2.5654;.2408,1.311,2.1624;3.3225,-2.1284,.1366;1.5479,.8268,2.7863;-.9641,.5207,1.1919;-1.5172,-.1738,1.6114;-2.199,-1.6759,2.1782;-2.8331,-1.6459,2.9006;2.0306,2.6133,.2945;2.4327,3.4692,.4759;.7652,-2.1918,3.017;.545,.427,-2.6546;.4931,-.203,-1.8291;-.2522,.1835,-3.2541;.1137,2.6863,-1.6577;-.7741,2.5649,-1.2632;.7457,2.7196,-.9043;.0551,-2.8668,2.9966;-.0388,-3.1484,3.9099;.3823,1.3886,-2.2805;-2.3033,-2.2899,-.5585;-1.3581,-2.1117,-.6842;-2.4315,-2.1299,.3947;2.0722,-.971,2.9479;2.7899,-1.1741,3.5564;2.437,-1.1264,2.0471;-1.4926,-.1989,-4.0482;-1.3858,-1.1184,-4.3156;-2.1903,-.2168,-3.3506;3.7109,.8042,-.844;3.3417,.6971,-1.7268;3.1463,1.4932,-.4265;-2.3591,1.9937,-.6062;-2.7509,1.2528,-1.1224;-3.0898,2.5668,-.3556;.3277,-1.0305,-.6241;1.2171,-1.2524,-.2604;-2.9335,-.9789,-1.4147;-.0983,-.441,.0466;-4.1437,-.2986,-2.1349;1.7153,2.2679,1.174; 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 3274 GEPOL Volume 1713.9158 GEPOL Surface-area 1318.1163 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.6s) Overall time for CPCM initialization 0.7s -1144.80447115 1491.52224189 -2636.32671305 -4533.63496022 1897.30824718 -0.15673216 -2282.24887768 1137.44440652 2.00647070 74.999851801686 74.999851801686 149.999703603372 -75.202183577728 -6.723633219588 -81.925816797316 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -531.2918 -530.5782 -530.5373 -530.5258 -530.5096 -530.4371 -530.4259 -530.4115 -530.3486 -530.3373 -530.2381 -530.1949 -530.1668 -530.1655 -529.9029 -31.7906 -30.7984 -30.7572 -30.5996 -30.5506 -30.4681 -30.3845 -30.2748 -30.2354 -30.0553 -29.9856 -29.8941 -29.8348 -29.7435 -29.5513 -17.0114 -16.9102 -16.6013 -16.4748 -16.3917 -16.3338 -16.3016 -16.2509 -16.2365 -16.2059 -16.1766 -16.0168 -16.0014 -15.9485 -15.7682 -15.7031 -13.7695 -13.5559 -13.4366 -13.3742 -13.1877 -12.9107 -12.6222 -12.5373 -12.3985 -12.1907 -12.1021 -11.9193 -11.8272 -11.7559 -11.3177 -10.5295 -10.4381 -10.4158 -10.3652 -10.3327 -10.3096 -10.2814 -10.2291 -10.2127 -10.1313 -10.1128 -10.0554 -10.0355 -9.8798 2.4186 3.3852 3.6119 4.1140 4.3019 4.5928 4.8858 5.0268 5.3198 5.4660 6.0179 6.1795 6.9369 7.0904 7.6482 7.7642 7.8825 8.2686 8.5970 8.8818 8.9583 9.0983 9.3719 9.5567 9.6324 9.7427 9.8376 9.9543 10.0903 10.3329 10.4076 20.7595 21.2972 21.5316 21.8903 22.3188 22.5538 22.6501 22.9465 23.0814 23.5276 23.6925 23.9881 24.1262 24.2845 24.2943 24.6486 24.6574 25.0055 25.1653 25.3281 25.7188 25.7634 26.0292 26.2348 26.5509 26.9312 27.0246 27.2293 27.2866 27.4911 27.5812 27.8168 27.8818 28.0628 28.1689 28.4244 28.8573 29.1958 29.6043 30.0627 30.2711 30.4187 30.8787 31.1396 31.3008 31.4814 31.5621 31.8016 31.8785 31.9551 32.1653 32.2803 32.5447 32.6213 32.6836 32.7786 33.2285 33.6140 33.7264 33.8758 34.0224 34.2523 34.5760 34.9905 35.0233 35.6840 35.8887 36.0589 36.8622 37.6681 38.3964 38.8320 39.1747 39.4568 39.9069 40.3411 46.5845 46.8162 47.0644 47.1293 47.6046 47.8256 47.8557 47.9860 48.0188 48.0532 48.0997 48.1165 48.1689 48.1851 48.2163 48.2360 48.2704 48.3177 48.3395 48.3551 48.3732 48.4023 48.4388 48.4993 48.5288 48.5731 48.5897 48.6279 48.6448 48.6812 48.7213 48.7430 48.9033 48.9206 49.0185 49.1202 49.1882 49.7025 49.9799 50.1142 50.6450 50.6730 50.9159 51.9251 52.3058 52.6081 53.0039 53.0993 53.2757 53.3766 53.5310 53.6903 53.8382 54.0253 54.3691 54.6746 54.9047 55.1164 55.8934 67.5431 68.0451 68.2561 68.3057 69.1106 69.1977 69.4508 69.7960 69.8384 70.1075 70.3832 70.8533 71.2393 72.4942 73.4504 73.6156 73.7191 73.9995 74.1164 74.6092 74.6813 74.8360 75.0567 75.3842 75.5365 75.5831 75.9561 76.1145 76.2654 78.6655 79.4074 687.3131 688.3254 688.9372 690.0212 691.3087 692.1408 694.1820 694.4560 695.2740 695.4803 695.8612 695.9973 696.6574 697.4789 698.9443 1.0000000 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 45 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 H -0.894637 0.471821 0.473772 -0.897933 0.479136 -0.942246 0.462754 0.476079 0.452863 -0.933356 0.470888 -0.900662 0.470902 -0.899552 0.472174 0.464199 -0.914739 0.503510 0.501007 -0.935195 0.471671 0.472267 -0.910200 0.462814 0.500218 -0.921788 0.455905 0.461661 -0.894408 0.470204 0.480072 -0.901483 0.472751 0.478106 -0.910603 0.460265 0.469913 -0.893246 0.480393 0.475353 -0.938206 0.478788 0.476907 0.470944 0.476648 0.474269 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 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 H 8.8946 0.5282 0.5262 8.8979 0.5209 8.9422 0.5372 0.5239 0.5471 8.9334 0.5291 8.9007 0.5291 8.8996 0.5278 0.5358 8.9147 0.4965 0.4990 8.9352 0.5283 0.5277 8.9102 0.5372 0.4998 8.9218 0.5441 0.5383 8.8944 0.5298 0.5199 8.9015 0.5272 0.5219 8.9106 0.5397 0.5301 8.8932 0.5196 0.5246 8.9382 0.5212 0.5231 0.5291 0.5234 0.5257 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 1.0000 -0.8946 0.4718 0.4738 -0.8979 0.4791 -0.9422 0.4628 0.4761 0.4529 -0.9334 0.4709 -0.9007 0.4709 -0.8996 0.4722 0.4642 -0.9147 0.5035 0.5010 -0.9352 0.4717 0.4723 -0.9102 0.4628 0.5002 -0.9218 0.4559 0.4617 -0.8944 0.4702 0.4801 -0.9015 0.4728 0.4781 -0.9106 0.4603 0.4699 -0.8932 0.4804 0.4754 -0.9382 0.4788 0.4769 0.4709 0.4766 0.4743 1.7055 0.8006 0.7998 1.7024 0.7952 1.6105 0.8072 0.7588 0.8160 1.6618 0.8017 1.6869 0.7640 1.6961 0.7613 0.8084 1.6652 0.7721 0.7772 1.6345 0.7998 0.8007 1.6351 0.7702 0.7757 1.6321 0.8046 0.8081 1.6973 0.7641 0.7883 1.6685 0.7616 0.7943 1.6417 0.7756 0.8022 1.7027 0.7894 0.7599 1.6577 0.7968 0.7982 0.8042 0.7579 0.8028 1.7055 0.8006 0.7998 1.7024 0.7952 1.6105 0.8072 0.7588 0.8160 1.6618 0.8017 1.6869 0.7640 1.6961 0.7613 0.8084 1.6652 0.7721 0.7772 1.6345 0.7998 0.8007 1.6351 0.7702 0.7757 1.6321 0.8046 0.8081 1.6973 0.7641 0.7883 1.6685 0.7616 0.7943 1.6417 0.7756 0.8022 1.7027 0.7894 0.7599 1.6577 0.7968 0.7982 0.8042 0.7579 0.8028 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.1480 0.1435 0.6167 0.7561 0.6508 0.1443 0.6296 0.1674 0.6097 0.7563 0.1419 0.1533 0.1820 0.6719 0.7004 0.1929 0.1365 0.1169 0.6491 0.1666 0.1463 0.7610 0.1138 0.7597 0.1426 0.1439 0.6072 0.6680 0.1396 0.5272 0.5476 0.5179 0.2400 0.2296 0.6717 0.6558 0.2575 0.1244 0.7713 0.7183 0.6927 0.1779 0.7626 0.6418 0.7615 0.6439 0.7686 0.6581 0.6413 0.7574 0.6393 0.6298 0 33 0 38 0 42 0 44 1 9 1 37 2 11 2 22 3 4 3 7 3 30 3 41 4 34 5 6 5 8 5 45 6 9 8 28 9 10 9 43 10 11 11 12 11 27 13 14 13 21 13 36 13 45 15 22 15 28 16 17 16 18 16 24 17 40 18 31 19 20 19 21 19 24 20 37 22 23 25 26 25 27 25 42 28 29 28 30 31 32 31 33 34 35 34 36 37 38 37 39 40 41 40 43 -0.021354471 -1144.677359721105 -1.14798 -0.08072 -1.22869 -1.20597 0.09476 -1.11121 2.33085 -1.09608 1.23477 2.06619 5.25184 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 45 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 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 2 239.99100000000004 AuxInfo=1/0/N:17;1;10;12;4;6;14;23;20;26;29;32;35;38;41/CRV:1.3;;;;;;;;;;;;;;/rA:46nOHHOHOHHHOHOHOHHO3HHOHHOHHOHHOHHOHHOHHOHHOHHHHH/rB:;;;s4;;s6;s4;s6;s2;s10;s3;s12;;s14;;;s17;s17;;s20;s20;s16;s23;s17;;s26;s26;;s29;s29;;s32;s32;;s35;s35;;s38;s38;;s41;s1;s41;s1;s14;/rC:-3.201,-.1945,-1.959;-1.5518,1.0752,.6404;-1.404,-2.1328,2.5391;2.8091,-1.3722,.3828;3.2254,-.5866,-.0624;1.0695,1.6346,2.563;.2417,1.296,2.1588;3.3283,-2.1413,.1257;1.5524,.8167,2.7804;-.9628,.5148,1.1898;-1.518,-.1801,1.6055;-2.2021,-1.6826,2.1686;-2.8504,-1.6457,2.8782;2.0207,2.6189,.2901;2.4232,3.4738,.4756;.7662,-2.1868,3.0473;.54,.4308,-2.6554;.4934,-.2011,-1.8311;-.2549,.1858,-3.2574;.105,2.6926,-1.6665;-.783,2.571,-1.2722;.7356,2.7276,-.9128;.0497,-2.855,3.0456;-.0537,-3.1017,3.9688;.3704,1.392,-2.2833;-2.2925,-2.3003,-.5699;-1.3477,-2.1201,-.6957;-2.4194,-2.1409,.3836;2.0905,-.977,2.9483;2.8124,-1.1723,3.5543;2.4492,-1.1411,2.0469;-1.4993,-.1737,-4.0546;-1.3996,-1.089,-4.3394;-2.1948,-.1996,-3.3552;3.7115,.8016,-.8325;3.3484,.6964,-1.7182;3.1446,1.4906,-.4192;-2.3563,1.9935,-.6019;-2.7503,1.2538,-1.1176;-3.0869,2.5613,-.3391;.3335,-1.0339,-.6293;1.2224,-1.2591,-.2667;-2.9279,-.9814,-1.4198;-.0933,-.448,.0432;-4.1421,-.3018,-2.1327;1.7083,2.2689,1.1679; 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 1076 RIJ-ON(X) (HFX calculated with O(N)) on functions 1076 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 1 Mult 1 NEL 150 Dim 287 ENuc 1490.2256086183 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 2.443e-02 Time for diagonalization 0.017 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.016 sec Total time needed 0.034 sec 1 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:17;1;10;12;4;6;14;23;20;26;29;32;35;38;41/CRV:1.3;;;;;;;;;;;;;;/rA:46nOHHOHOHHHOHOHOHHO3HHOHHOHHOHHOHHOHHOHHOHHOHHHHH/rB:;;;s4;;s6;s4;s6;s2;s10;s3;s12;;s14;;;s17;s17;;s20;s20;s16;s23;s17;;s26;s26;;s29;s29;;s32;s32;;s35;s35;;s38;s38;;s41;s1;s41;s1;s14;/rC:-3.201,-.1945,-1.959;-1.5518,1.0752,.6404;-1.404,-2.1328,2.5391;2.8091,-1.3722,.3828;3.2254,-.5866,-.0624;1.0695,1.6346,2.563;.2417,1.296,2.1588;3.3283,-2.1413,.1257;1.5524,.8167,2.7804;-.9628,.5148,1.1898;-1.518,-.1801,1.6055;-2.2021,-1.6826,2.1686;-2.8504,-1.6457,2.8782;2.0207,2.6189,.2901;2.4232,3.4738,.4756;.7662,-2.1868,3.0473;.54,.4308,-2.6554;.4934,-.2011,-1.8311;-.2549,.1858,-3.2574;.105,2.6926,-1.6665;-.783,2.571,-1.2722;.7356,2.7276,-.9128;.0497,-2.855,3.0456;-.0537,-3.1017,3.9688;.3704,1.392,-2.2833;-2.2925,-2.3003,-.5699;-1.3477,-2.1201,-.6957;-2.4194,-2.1409,.3836;2.0905,-.977,2.9483;2.8124,-1.1723,3.5543;2.4492,-1.1411,2.0469;-1.4993,-.1737,-4.0546;-1.3996,-1.089,-4.3394;-2.1948,-.1996,-3.3552;3.7115,.8016,-.8325;3.3484,.6964,-1.7182;3.1446,1.4906,-.4192;-2.3563,1.9935,-.6019;-2.7503,1.2538,-1.1176;-3.0869,2.5613,-.3391;.3335,-1.0339,-.6293;1.2224,-1.2591,-.2667;-2.9279,-.9814,-1.4198;-.0933,-.448,.0432;-4.1421,-.3018,-2.1327;1.7083,2.2689,1.1679; 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 3274 GEPOL Volume 1714.5212 GEPOL Surface-area 1318.6746 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.7s) Overall time for CPCM initialization 0.7s -1144.80434091 1490.22560862 -2635.02994953 -4531.06312465 1896.03317512 -0.15688464 -2282.24711832 1137.44277741 2.00647203 74.999857287954 74.999857287954 149.999714575908 -75.201853418229 -6.723257331470 -81.925110749699 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -531.2877 -530.5803 -530.5430 -530.5267 -530.5196 -530.4373 -530.4208 -530.4133 -530.3624 -530.3397 -530.2416 -530.1987 -530.1629 -530.1611 -529.8894 -31.7876 -30.7967 -30.7569 -30.6023 -30.5510 -30.4654 -30.3845 -30.2739 -30.2351 -30.0585 -29.9859 -29.8965 -29.8388 -29.7450 -29.5447 -17.0078 -16.9181 -16.6020 -16.4805 -16.3926 -16.3347 -16.2930 -16.2521 -16.2379 -16.2065 -16.1768 -16.0246 -15.9965 -15.9374 -15.7663 -15.6989 -13.7669 -13.5534 -13.4360 -13.3691 -13.1841 -12.9102 -12.6225 -12.5333 -12.3982 -12.1867 -12.1014 -11.9168 -11.8270 -11.7595 -11.3182 -10.5326 -10.4406 -10.4168 -10.3658 -10.3344 -10.3114 -10.2843 -10.2335 -10.2146 -10.1319 -10.1144 -10.0556 -10.0352 -9.8709 2.4193 3.3816 3.6074 4.1117 4.2997 4.5841 4.8817 5.0239 5.3160 5.4620 6.0168 6.1776 6.9358 7.0910 7.6477 7.7492 7.8701 8.2579 8.5893 8.8732 8.9443 9.0771 9.3721 9.5493 9.6206 9.7476 9.8324 9.9459 10.0760 10.3306 10.4145 20.7747 21.3130 21.5277 21.9095 22.3164 22.5610 22.6518 22.9577 23.0943 23.5200 23.6958 23.9954 24.1132 24.2813 24.3042 24.6466 24.6736 25.0022 25.1686 25.3454 25.7208 25.7754 26.0177 26.2306 26.5592 26.9315 27.0270 27.2209 27.2950 27.4913 27.5834 27.8090 27.8784 28.0611 28.1827 28.4114 28.8453 29.1832 29.6141 30.0606 30.2738 30.4113 30.8752 31.1107 31.3020 31.4734 31.5527 31.7626 31.8660 31.9500 32.1611 32.2786 32.5268 32.6198 32.6644 32.7623 33.1791 33.6082 33.7227 33.8586 34.0204 34.2330 34.5371 34.9549 34.9827 35.6683 35.8652 36.0459 36.8683 37.6731 38.4161 38.8560 39.1988 39.4542 39.9055 40.3581 46.5809 46.8247 47.0643 47.1171 47.6010 47.8225 47.8566 47.9870 48.0187 48.0550 48.0986 48.1148 48.1650 48.1816 48.2186 48.2343 48.2683 48.3175 48.3394 48.3549 48.3721 48.4070 48.4370 48.4969 48.5283 48.5771 48.5842 48.6218 48.6408 48.6815 48.7244 48.7386 48.8926 48.9190 49.0086 49.1218 49.1942 49.7156 49.9719 50.1043 50.6590 50.6827 50.9189 51.9255 52.3066 52.6062 53.0098 53.1106 53.2789 53.3814 53.5334 53.7084 53.8411 54.0456 54.3918 54.6696 54.9032 55.1047 55.9072 67.5462 68.0042 68.2163 68.2880 69.1116 69.1922 69.4096 69.8006 69.8301 70.1066 70.3644 70.8416 71.2359 72.5083 73.4003 73.5624 73.6940 73.9786 74.0872 74.5905 74.6682 74.7967 75.0374 75.4193 75.5170 75.5413 75.8996 76.0264 76.2467 78.6898 79.4222 687.2989 688.3276 688.9365 689.9761 691.2857 692.1191 694.1510 694.4505 695.2205 695.4526 695.8325 695.9684 696.6535 697.4710 698.9421 1.0000000 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 45 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 H -0.894352 0.471915 0.473671 -0.897655 0.479093 -0.943118 0.462745 0.476111 0.452376 -0.933667 0.470933 -0.899923 0.471243 -0.899190 0.472121 0.463786 -0.914999 0.503855 0.500943 -0.934908 0.471942 0.472109 -0.910023 0.462725 0.500043 -0.921891 0.455795 0.461413 -0.894252 0.470109 0.479687 -0.901347 0.472869 0.478087 -0.910207 0.460354 0.469453 -0.892847 0.480557 0.475633 -0.938026 0.478828 0.476555 0.470940 0.476685 0.473831 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 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 H 8.8944 0.5281 0.5263 8.8977 0.5209 8.9431 0.5373 0.5239 0.5476 8.9337 0.5291 8.8999 0.5288 8.8992 0.5279 0.5362 8.9150 0.4961 0.4991 8.9349 0.5281 0.5279 8.9100 0.5373 0.5000 8.9219 0.5442 0.5386 8.8943 0.5299 0.5203 8.9013 0.5271 0.5219 8.9102 0.5396 0.5305 8.8928 0.5194 0.5244 8.9380 0.5212 0.5234 0.5291 0.5233 0.5262 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 1.0000 -0.8944 0.4719 0.4737 -0.8977 0.4791 -0.9431 0.4627 0.4761 0.4524 -0.9337 0.4709 -0.8999 0.4712 -0.8992 0.4721 0.4638 -0.9150 0.5039 0.5009 -0.9349 0.4719 0.4721 -0.9100 0.4627 0.5000 -0.9219 0.4558 0.4614 -0.8943 0.4701 0.4797 -0.9013 0.4729 0.4781 -0.9102 0.4604 0.4695 -0.8928 0.4806 0.4756 -0.9380 0.4788 0.4766 0.4709 0.4767 0.4738 1.7057 0.8006 0.8000 1.7028 0.7951 1.6090 0.8073 0.7588 0.8165 1.6613 0.8016 1.6879 0.7637 1.6963 0.7613 0.8086 1.6645 0.7718 0.7773 1.6350 0.7995 0.8009 1.6349 0.7702 0.7757 1.6319 0.8047 0.8083 1.6970 0.7642 0.7887 1.6688 0.7615 0.7943 1.6419 0.7754 0.8027 1.7038 0.7892 0.7596 1.6580 0.7969 0.7987 0.8042 0.7578 0.8034 1.7057 0.8006 0.8000 1.7028 0.7951 1.6090 0.8073 0.7588 0.8165 1.6613 0.8016 1.6879 0.7637 1.6963 0.7613 0.8086 1.6645 0.7718 0.7773 1.6350 0.7995 0.8009 1.6349 0.7702 0.7757 1.6319 0.8047 0.8083 1.6970 0.7642 0.7887 1.6688 0.7615 0.7943 1.6419 0.7754 0.8027 1.7038 0.7892 0.7596 1.6580 0.7969 0.7987 0.8042 0.7578 0.8034 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.1477 0.1431 0.6179 0.7561 0.6501 0.1449 0.6314 0.1658 0.6105 0.7562 0.1415 0.1536 0.1810 0.6711 0.7008 0.1918 0.1373 0.1171 0.6491 0.1660 0.1461 0.7607 0.1136 0.7599 0.1420 0.1433 0.6088 0.6698 0.1382 0.5270 0.5475 0.5178 0.2399 0.2298 0.6712 0.6567 0.2577 0.1248 0.7714 0.7184 0.6931 0.1773 0.7627 0.6428 0.7614 0.6442 0.7687 0.6592 0.6415 0.7571 0.6391 0.6304 0 33 0 38 0 42 0 44 1 9 1 37 2 11 2 22 3 4 3 7 3 30 3 41 4 34 5 6 5 8 5 45 6 9 8 28 9 10 9 43 10 11 11 12 11 27 13 14 13 21 13 36 13 45 15 22 15 28 16 17 16 18 16 24 17 40 18 31 19 20 19 21 19 24 20 37 22 23 25 26 25 27 25 42 28 29 28 30 31 32 31 33 34 35 34 36 37 38 37 39 40 41 40 43 -0.021309229 -1144.677420440166 -1.16194 -0.09387 -1.25581 -1.17917 0.09841 -1.08076 2.30561 -1.10895 1.19666 2.04380 5.19492 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 45 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 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 2 239.99100000000004 AuxInfo=1/0/N:17;1;10;12;4;6;14;23;20;26;29;32;35;38;41/CRV:1.3;;;;;;;;;;;;;;/rA:46nOHHOHOHHHOHOHOHHO3HHOHHOHHOHHOHHOHHOHHOHHOHHHHH/rB:;;;s4;;s6;s4;s6;s2;s10;s3;s12;;s14;;;s17;s17;;s20;s20;s16;s23;s17;;s26;s26;;s29;s29;;s32;s32;;s35;s35;;s38;s38;;s41;s1;s41;s1;s14;/rC:-3.2015,-.1946,-1.959;-1.551,1.0743,.6398;-1.4038,-2.1352,2.539;2.8085,-1.371,.3832;3.2249,-.5852,-.0612;1.0704,1.6348,2.563;.2426,1.2966,2.1585;3.3278,-2.14,.1258;1.5538,.8169,2.7796;-.9617,.5136,1.1886;-1.517,-.1812,1.6047;-2.2011,-1.6829,2.1688;-2.849,-1.6469,2.879;2.0212,2.617,.2907;2.4236,3.4723,.475;.7661,-2.1862,3.0487;.5402,.4317,-2.6575;.4922,-.2007,-1.8336;-.2573,.1908,-3.2579;.1046,2.6921,-1.6651;-.7823,2.5691,-1.2687;.7367,2.728,-.9123;.0487,-2.8536,3.0485;-.0547,-3.0999,3.9724;.3755,1.3929,-2.2834;-2.2921,-2.2997,-.5701;-1.3476,-2.1184,-.6964;-2.4201,-2.1403,.3832;2.0892,-.9767,2.9485;2.8113,-1.173,3.5539;2.4474,-1.1408,2.0469;-1.501,-.1738,-4.0545;-1.3982,-1.0886,-4.3395;-2.1955,-.2026,-3.3544;3.7117,.8016,-.8326;3.349,.6953,-1.7183;3.1447,1.4909,-.42;-2.3574,1.9928,-.6017;-2.7508,1.2529,-1.1178;-3.0883,2.5614,-.3403;.3334,-1.0338,-.6312;1.2223,-1.2593,-.2683;-2.9286,-.9827,-1.4213;-.0929,-.4481,.0422;-4.1428,-.3011,-2.1323;1.7083,2.2685,1.1688; 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 1076 RIJ-ON(X) (HFX calculated with O(N)) on functions 1076 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 1 Mult 1 NEL 150 Dim 287 ENuc 1490.2869619849 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 2.447e-02 Time for diagonalization 0.018 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.018 sec Total time needed 0.036 sec 1 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:17;1;10;12;4;6;14;23;20;26;29;32;35;38;41/CRV:1.3;;;;;;;;;;;;;;/rA:46nOHHOHOHHHOHOHOHHO3HHOHHOHHOHHOHHOHHOHHOHHOHHHHH/rB:;;;s4;;s6;s4;s6;s2;s10;s3;s12;;s14;;;s17;s17;;s20;s20;s16;s23;s17;;s26;s26;;s29;s29;;s32;s32;;s35;s35;;s38;s38;;s41;s1;s41;s1;s14;/rC:-3.2015,-.1946,-1.959;-1.551,1.0743,.6398;-1.4038,-2.1352,2.539;2.8085,-1.371,.3832;3.2249,-.5852,-.0612;1.0704,1.6348,2.563;.2426,1.2966,2.1585;3.3278,-2.14,.1258;1.5538,.8169,2.7796;-.9617,.5136,1.1886;-1.517,-.1812,1.6047;-2.2011,-1.6829,2.1688;-2.849,-1.6469,2.879;2.0212,2.617,.2907;2.4236,3.4723,.475;.7661,-2.1862,3.0487;.5402,.4317,-2.6575;.4922,-.2007,-1.8336;-.2573,.1908,-3.2579;.1046,2.6921,-1.6651;-.7823,2.5691,-1.2687;.7367,2.728,-.9123;.0487,-2.8536,3.0485;-.0547,-3.0999,3.9724;.3755,1.3929,-2.2834;-2.2921,-2.2997,-.5701;-1.3476,-2.1184,-.6964;-2.4201,-2.1403,.3832;2.0892,-.9767,2.9485;2.8113,-1.173,3.5539;2.4474,-1.1408,2.0469;-1.501,-.1738,-4.0545;-1.3982,-1.0886,-4.3395;-2.1955,-.2026,-3.3544;3.7117,.8016,-.8326;3.349,.6953,-1.7183;3.1447,1.4909,-.42;-2.3574,1.9928,-.6017;-2.7508,1.2529,-1.1178;-3.0883,2.5614,-.3403;.3334,-1.0338,-.6312;1.2223,-1.2593,-.2683;-2.9286,-.9827,-1.4213;-.0929,-.4481,.0422;-4.1428,-.3011,-2.1323;1.7083,2.2685,1.1688; 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 3272 GEPOL Volume 1714.4961 GEPOL Surface-area 1318.5713 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.6s) Overall time for CPCM initialization 0.7s -1144.80435234 1490.28696198 -2635.09131433 -4531.18952508 1896.09821076 -0.15683047 -2282.24511412 1137.44076178 2.00647382 74.999858855714 74.999858855714 149.999717711429 -75.201741383405 -6.723304794041 -81.925046177446 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -531.2903 -530.5826 -530.5391 -530.5273 -530.5174 -530.4379 -530.4254 -530.4137 -530.3591 -530.3370 -530.2415 -530.1928 -530.1633 -530.1592 -529.8886 -31.7880 -30.7967 -30.7576 -30.6010 -30.5501 -30.4636 -30.3842 -30.2729 -30.2349 -30.0569 -29.9812 -29.8958 -29.8378 -29.7424 -29.5441 -17.0082 -16.9162 -16.6001 -16.4786 -16.3910 -16.3324 -16.2937 -16.2519 -16.2366 -16.2041 -16.1765 -16.0213 -15.9991 -15.9360 -15.7681 -15.6993 -13.7681 -13.5547 -13.4358 -13.3696 -13.1845 -12.9103 -12.6211 -12.5334 -12.3983 -12.1860 -12.1010 -11.9174 -11.8264 -11.7583 -11.3167 -10.5316 -10.4411 -10.4172 -10.3655 -10.3332 -10.3106 -10.2832 -10.2318 -10.2144 -10.1316 -10.1132 -10.0535 -10.0333 -9.8710 2.4197 3.3822 3.6076 4.1120 4.2997 4.5846 4.8805 5.0232 5.3161 5.4626 6.0171 6.1772 6.9345 7.0922 7.6490 7.7505 7.8726 8.2615 8.5920 8.8764 8.9474 9.0811 9.3727 9.5509 9.6225 9.7466 9.8348 9.9489 10.0793 10.3298 10.4117 20.7788 21.3120 21.5243 21.9060 22.3195 22.5603 22.6494 22.9535 23.0964 23.5197 23.6957 23.9956 24.1148 24.2831 24.3010 24.6479 24.6726 25.0074 25.1710 25.3424 25.7198 25.7736 26.0112 26.2310 26.5562 26.9317 27.0196 27.2214 27.2924 27.4868 27.5853 27.8076 27.8749 28.0632 28.1818 28.4139 28.8470 29.1872 29.6146 30.0652 30.2744 30.4145 30.8769 31.1146 31.2993 31.4772 31.5536 31.7677 31.8667 31.9504 32.1615 32.2794 32.5356 32.6191 32.6661 32.7686 33.1795 33.6056 33.7254 33.8606 34.0223 34.2373 34.5418 34.9549 34.9912 35.6692 35.8697 36.0475 36.8610 37.6727 38.4165 38.8549 39.1920 39.4591 39.9062 40.3536 46.5834 46.8233 47.0605 47.1189 47.6042 47.8221 47.8566 47.9862 48.0199 48.0552 48.0991 48.1157 48.1647 48.1837 48.2212 48.2361 48.2684 48.3186 48.3401 48.3544 48.3723 48.4056 48.4376 48.4982 48.5287 48.5770 48.5861 48.6231 48.6410 48.6825 48.7222 48.7408 48.8942 48.9168 49.0092 49.1213 49.1941 49.7094 49.9758 50.1092 50.6586 50.6826 50.9218 51.9257 52.3074 52.6065 53.0089 53.1066 53.2781 53.3844 53.5359 53.7047 53.8413 54.0412 54.3892 54.6692 54.9058 55.1123 55.9006 67.5455 68.0044 68.2212 68.2933 69.1174 69.1981 69.4130 69.7984 69.8276 70.1024 70.3581 70.8375 71.2362 72.5066 73.4046 73.5639 73.7081 73.9851 74.0954 74.5877 74.6686 74.8051 75.0443 75.4154 75.5206 75.5574 75.9197 76.0586 76.2493 78.6844 79.4045 687.3037 688.3286 688.9377 689.9839 691.2895 692.1219 694.1589 694.4531 695.2308 695.4603 695.8371 695.9732 696.6576 697.4682 698.9377 1.0000000 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 45 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 H -0.894355 0.471923 0.473640 -0.897658 0.479084 -0.943011 0.462743 0.476114 0.452426 -0.933652 0.470932 -0.899995 0.471208 -0.899247 0.472106 0.463811 -0.914918 0.503841 0.500942 -0.934954 0.471905 0.472115 -0.909963 0.462740 0.500026 -0.921893 0.455813 0.461411 -0.894249 0.470128 0.479718 -0.901361 0.472829 0.478118 -0.910272 0.460354 0.469480 -0.892931 0.480543 0.475661 -0.938081 0.478813 0.476607 0.470953 0.476692 0.473864 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 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 H 8.8944 0.5281 0.5264 8.8977 0.5209 8.9430 0.5373 0.5239 0.5476 8.9337 0.5291 8.9000 0.5288 8.8992 0.5279 0.5362 8.9149 0.4962 0.4991 8.9350 0.5281 0.5279 8.9100 0.5373 0.5000 8.9219 0.5442 0.5386 8.8942 0.5299 0.5203 8.9014 0.5272 0.5219 8.9103 0.5396 0.5305 8.8929 0.5195 0.5243 8.9381 0.5212 0.5234 0.5290 0.5233 0.5261 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 1.0000 -0.8944 0.4719 0.4736 -0.8977 0.4791 -0.9430 0.4627 0.4761 0.4524 -0.9337 0.4709 -0.9000 0.4712 -0.8992 0.4721 0.4638 -0.9149 0.5038 0.5009 -0.9350 0.4719 0.4721 -0.9100 0.4627 0.5000 -0.9219 0.4558 0.4614 -0.8942 0.4701 0.4797 -0.9014 0.4728 0.4781 -0.9103 0.4604 0.4695 -0.8929 0.4805 0.4757 -0.9381 0.4788 0.4766 0.4710 0.4767 0.4739 1.7057 0.8006 0.8000 1.7028 0.7952 1.6092 0.8073 0.7588 0.8165 1.6614 0.8016 1.6878 0.7637 1.6962 0.7613 0.8086 1.6647 0.7718 0.7773 1.6350 0.7995 0.8008 1.6350 0.7702 0.7758 1.6318 0.8047 0.8083 1.6971 0.7642 0.7887 1.6687 0.7615 0.7943 1.6418 0.7754 0.8027 1.7036 0.7892 0.7596 1.6580 0.7969 0.7986 0.8041 0.7578 0.8033 1.7057 0.8006 0.8000 1.7028 0.7952 1.6092 0.8073 0.7588 0.8165 1.6614 0.8016 1.6878 0.7637 1.6962 0.7613 0.8086 1.6647 0.7718 0.7773 1.6350 0.7995 0.8008 1.6350 0.7702 0.7758 1.6318 0.8047 0.8083 1.6971 0.7642 0.7887 1.6687 0.7615 0.7943 1.6418 0.7754 0.8027 1.7036 0.7892 0.7596 1.6580 0.7969 0.7986 0.8041 0.7578 0.8033 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.1478 0.1431 0.6178 0.7561 0.6502 0.1448 0.6313 0.1659 0.6105 0.7562 0.1415 0.1536 0.1811 0.6712 0.7007 0.1920 0.1372 0.1171 0.6490 0.1661 0.1462 0.7607 0.1135 0.7599 0.1420 0.1434 0.6086 0.6696 0.1383 0.5271 0.5475 0.5179 0.2398 0.2298 0.6712 0.6566 0.2577 0.1248 0.7714 0.7183 0.6932 0.1774 0.7627 0.6428 0.7615 0.6441 0.7687 0.6591 0.6414 0.7571 0.6391 0.6302 0 33 0 38 0 42 0 44 1 9 1 37 2 11 2 22 3 4 3 7 3 30 3 41 4 34 5 6 5 8 5 45 6 9 8 28 9 10 9 43 10 11 11 12 11 27 13 14 13 21 13 36 13 45 15 22 15 28 16 17 16 18 16 24 17 40 18 31 19 20 19 21 19 24 20 37 22 23 25 26 25 27 25 42 28 29 28 30 31 32 31 33 34 35 34 36 37 38 37 39 40 41 40 43 -0.021311579 -1144.677386391573 -1.15637 -0.09292 -1.24929 -1.17915 0.09827 -1.08088 2.30383 -1.10836 1.19548 2.03916 5.18314 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 45 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 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 2 239.99100000000004 AuxInfo=1/0/N:17;1;10;12;4;6;14;23;20;26;29;32;35;38;41/CRV:1.3;;;;;;;;;;;;;;/rA:46nOHHOHOHHHOHOHOHHO3HHOHHOHHOHHOHHOHHOHHOHHOHHHHH/rB:;;;s4;;s6;s4;s6;s2;s10;s3;s12;;s14;;;s17;s17;;s20;s20;s16;s23;s17;;s26;s26;;s29;s29;;s32;s32;;s35;s35;;s38;s38;;s41;s1;s41;s1;s14;/rC:-3.2023,-.1948,-1.9595;-1.5468,1.069,.6362;-1.4027,-2.1345,2.5478;2.8082,-1.3736,.3822;3.224,-.5867,-.0598;1.073,1.6304,2.561;.2454,1.2912,2.1565;3.3277,-2.1415,.1225;1.5587,.8138,2.7773;-.9577,.5065,1.1838;-1.5143,-.1884,1.5984;-2.1988,-1.6892,2.1646;-2.8526,-1.6507,2.87;2.0197,2.614,.2905;2.4211,3.4695,.4752;.7651,-2.1818,3.0675;.5399,.4375,-2.6637;.493,-.1958,-1.8404;-.2595,.1979,-3.2621;.1014,2.694,-1.6629;-.7852,2.5703,-1.2657;.7336,2.7262,-.9096;.0436,-2.8447,3.0786;-.0645,-3.0748,4.0078;.3751,1.3976,-2.2869;-2.2865,-2.3011,-.5767;-1.3426,-2.1179,-.7043;-2.4157,-2.1451,.3767;2.092,-.9788,2.9487;2.8167,-1.1727,3.5517;2.4468,-1.1453,2.0464;-1.5059,-.1642,-4.0567;-1.4063,-1.0772,-4.3481;-2.1992,-.1963,-3.3558;3.7128,.8009,-.8287;3.3541,.6938,-1.7159;3.1447,1.4902,-.4185;-2.3593,1.9907,-.6003;-2.753,1.251,-1.1166;-3.0908,2.5577,-.3344;.3357,-1.0345,-.64;1.2239,-1.2618,-.2757;-2.9271,-.9835,-1.4235;-.0902,-.4508,.0361;-4.1438,-.3031,-2.1307;1.7083,2.264,1.1686; 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 1076 RIJ-ON(X) (HFX calculated with O(N)) on functions 1076 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 1 Mult 1 NEL 150 Dim 287 ENuc 1489.9565133035 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 2.452e-02 Time for diagonalization 0.018 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.038 sec Total time needed 0.057 sec 1 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:17;1;10;12;4;6;14;23;20;26;29;32;35;38;41/CRV:1.3;;;;;;;;;;;;;;/rA:46nOHHOHOHHHOHOHOHHO3HHOHHOHHOHHOHHOHHOHHOHHOHHHHH/rB:;;;s4;;s6;s4;s6;s2;s10;s3;s12;;s14;;;s17;s17;;s20;s20;s16;s23;s17;;s26;s26;;s29;s29;;s32;s32;;s35;s35;;s38;s38;;s41;s1;s41;s1;s14;/rC:-3.2023,-.1948,-1.9595;-1.5468,1.069,.6362;-1.4027,-2.1345,2.5478;2.8082,-1.3736,.3822;3.224,-.5867,-.0598;1.073,1.6304,2.561;.2454,1.2912,2.1565;3.3277,-2.1415,.1225;1.5587,.8138,2.7773;-.9577,.5065,1.1838;-1.5143,-.1884,1.5984;-2.1988,-1.6892,2.1646;-2.8526,-1.6507,2.87;2.0197,2.614,.2905;2.4211,3.4695,.4752;.7651,-2.1818,3.0675;.5399,.4375,-2.6637;.493,-.1958,-1.8404;-.2595,.1979,-3.2621;.1014,2.694,-1.6629;-.7852,2.5703,-1.2657;.7336,2.7262,-.9096;.0436,-2.8447,3.0786;-.0645,-3.0748,4.0078;.3751,1.3976,-2.2869;-2.2865,-2.3011,-.5767;-1.3426,-2.1179,-.7043;-2.4157,-2.1451,.3767;2.092,-.9788,2.9487;2.8167,-1.1727,3.5517;2.4468,-1.1453,2.0464;-1.5059,-.1642,-4.0567;-1.4063,-1.0772,-4.3481;-2.1992,-.1963,-3.3558;3.7128,.8009,-.8287;3.3541,.6938,-1.7159;3.1447,1.4902,-.4185;-2.3593,1.9907,-.6003;-2.753,1.251,-1.1166;-3.0908,2.5577,-.3344;.3357,-1.0345,-.64;1.2239,-1.2618,-.2757;-2.9271,-.9835,-1.4235;-.0902,-.4508,.0361;-4.1438,-.3031,-2.1307;1.7083,2.264,1.1686; 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 3274 GEPOL Volume 1714.6329 GEPOL Surface-area 1318.6099 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.7s) Overall time for CPCM initialization 0.7s -1144.80448643 1489.95651330 -2634.76099973 -4530.53686643 1895.77586670 -0.15680591 -2282.23995111 1137.43546469 2.00647863 74.999865891401 74.999865891401 149.999731782802 -75.200884121020 -6.723298478757 -81.924182599777 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -531.2964 -530.5835 -530.5364 -530.5240 -530.5216 -530.4345 -530.4237 -530.4164 -530.3646 -530.3385 -530.2366 -530.2032 -530.1682 -530.1549 -529.8922 -31.7913 -30.7964 -30.7576 -30.5993 -30.5483 -30.4609 -30.3826 -30.2713 -30.2340 -30.0554 -29.9756 -29.8944 -29.8361 -29.7391 -29.5442 -17.0102 -16.9155 -16.5960 -16.4743 -16.3875 -16.3244 -16.2912 -16.2507 -16.2349 -16.1999 -16.1741 -16.0141 -16.0027 -15.9387 -15.7737 -15.7035 -13.7711 -13.5560 -13.4379 -13.3712 -13.1839 -12.9130 -12.6188 -12.5343 -12.3975 -12.1832 -12.1005 -11.9185 -11.8249 -11.7563 -11.3173 -10.5307 -10.4402 -10.4167 -10.3650 -10.3320 -10.3100 -10.2819 -10.2310 -10.2133 -10.1313 -10.1126 -10.0535 -10.0325 -9.8729 2.4207 3.3821 3.6065 4.1123 4.2982 4.5820 4.8755 5.0201 5.3151 5.4617 6.0162 6.1741 6.9317 7.0929 7.6503 7.7473 7.8731 8.2632 8.5975 8.8814 8.9517 9.0781 9.3733 9.5511 9.6246 9.7408 9.8380 9.9546 10.0832 10.3251 10.4056 20.7781 21.3098 21.5214 21.9039 22.3208 22.5599 22.6444 22.9535 23.1070 23.5164 23.6924 23.9975 24.1094 24.2793 24.2958 24.6452 24.6760 25.0105 25.1719 25.3397 25.7207 25.7778 26.0016 26.2324 26.5533 26.9364 26.9983 27.2167 27.2874 27.4759 27.5917 27.7988 27.8672 28.0658 28.1897 28.4048 28.8434 29.1873 29.6177 30.0700 30.2794 30.4207 30.8834 31.1152 31.3046 31.4860 31.5575 31.7648 31.8686 31.9504 32.1585 32.2809 32.5368 32.6188 32.6728 32.7758 33.1642 33.6028 33.7301 33.8555 34.0260 34.2338 34.5342 34.9377 34.9817 35.6678 35.8704 36.0422 36.8598 37.6681 38.4217 38.8599 39.1910 39.4572 39.9119 40.3531 46.5851 46.8212 47.0555 47.1143 47.6049 47.8211 47.8581 47.9862 48.0197 48.0551 48.1013 48.1185 48.1657 48.1882 48.2257 48.2392 48.2719 48.3212 48.3412 48.3537 48.3742 48.4062 48.4400 48.4974 48.5294 48.5759 48.5885 48.6236 48.6425 48.6810 48.7211 48.7411 48.8992 48.9175 49.0107 49.1212 49.1918 49.6962 49.9756 50.1125 50.6609 50.6843 50.9249 51.9245 52.3060 52.6023 53.0072 53.1054 53.2761 53.3861 53.5368 53.7029 53.8429 54.0406 54.3888 54.6568 54.9060 55.1237 55.8848 67.5461 67.9955 68.2203 68.2994 69.1261 69.2023 69.4081 69.7930 69.8195 70.0814 70.3359 70.8313 71.2414 72.5015 73.3989 73.5522 73.7075 73.9878 74.1101 74.5801 74.6735 74.8245 75.0510 75.4049 75.5239 75.5843 75.9338 76.0949 76.2447 78.6672 79.3685 687.3054 688.3282 688.9359 689.9874 691.2901 692.1185 694.1688 694.4559 695.2341 695.4600 695.8409 695.9798 696.6641 697.4669 698.9269 1.0000000 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 45 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 H -0.894373 0.471878 0.473783 -0.897585 0.479056 -0.942914 0.462733 0.476068 0.452685 -0.933578 0.470926 -0.900263 0.470973 -0.899429 0.472048 0.464157 -0.914520 0.503737 0.500980 -0.935114 0.471819 0.472087 -0.910064 0.462822 0.500101 -0.922085 0.455941 0.461450 -0.894157 0.470137 0.479744 -0.901496 0.472780 0.478146 -0.910460 0.460357 0.469577 -0.893139 0.480635 0.475669 -0.938131 0.478602 0.476632 0.471012 0.476729 0.474045 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 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 H 8.8944 0.5281 0.5262 8.8976 0.5209 8.9429 0.5373 0.5239 0.5473 8.9336 0.5291 8.9003 0.5290 8.8994 0.5280 0.5358 8.9145 0.4963 0.4990 8.9351 0.5282 0.5279 8.9101 0.5372 0.4999 8.9221 0.5441 0.5386 8.8942 0.5299 0.5203 8.9015 0.5272 0.5219 8.9105 0.5396 0.5304 8.8931 0.5194 0.5243 8.9381 0.5214 0.5234 0.5290 0.5233 0.5260 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 1.0000 -0.8944 0.4719 0.4738 -0.8976 0.4791 -0.9429 0.4627 0.4761 0.4527 -0.9336 0.4709 -0.9003 0.4710 -0.8994 0.4720 0.4642 -0.9145 0.5037 0.5010 -0.9351 0.4718 0.4721 -0.9101 0.4628 0.5001 -0.9221 0.4559 0.4614 -0.8942 0.4701 0.4797 -0.9015 0.4728 0.4781 -0.9105 0.4604 0.4696 -0.8931 0.4806 0.4757 -0.9381 0.4786 0.4766 0.4710 0.4767 0.4740 1.7057 0.8006 0.7998 1.7029 0.7952 1.6094 0.8073 0.7589 0.8163 1.6616 0.8016 1.6874 0.7639 1.6960 0.7614 0.8082 1.6654 0.7720 0.7772 1.6348 0.7996 0.8008 1.6349 0.7702 0.7758 1.6316 0.8048 0.8082 1.6973 0.7642 0.7888 1.6685 0.7616 0.7942 1.6415 0.7753 0.8027 1.7033 0.7891 0.7596 1.6581 0.7971 0.7986 0.8040 0.7578 0.8031 1.7057 0.8006 0.7998 1.7029 0.7952 1.6094 0.8073 0.7589 0.8163 1.6616 0.8016 1.6874 0.7639 1.6960 0.7614 0.8082 1.6654 0.7720 0.7772 1.6348 0.7996 0.8008 1.6349 0.7702 0.7758 1.6316 0.8048 0.8082 1.6973 0.7642 0.7888 1.6685 0.7616 0.7942 1.6415 0.7753 0.8027 1.7033 0.7891 0.7596 1.6581 0.7971 0.7986 0.8040 0.7578 0.8031 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.1479 0.1433 0.6176 0.7561 0.6502 0.1448 0.6308 0.1663 0.6106 0.7563 0.1415 0.1535 0.1811 0.6713 0.7002 0.1925 0.1370 0.1174 0.6488 0.1665 0.1463 0.7610 0.1131 0.7599 0.1422 0.1436 0.6079 0.6693 0.1382 0.5276 0.5477 0.5182 0.2395 0.2296 0.6713 0.6564 0.2575 0.1247 0.7713 0.7176 0.6934 0.1775 0.7627 0.6428 0.7615 0.6440 0.7688 0.6588 0.6412 0.7571 0.6394 0.6297 0 33 0 38 0 42 0 44 1 9 1 37 2 11 2 22 3 4 3 7 3 30 3 41 4 34 5 6 5 8 5 45 6 9 8 28 9 10 9 43 10 11 11 12 11 27 13 14 13 21 13 36 13 45 15 22 15 28 16 17 16 18 16 24 17 40 18 31 19 20 19 21 19 24 20 37 22 23 25 26 25 27 25 42 28 29 28 30 31 32 31 33 34 35 34 36 37 38 37 39 40 41 40 43 -0.021302268 -1144.677465591331 -1.16272 -0.09051 -1.25323 -1.16760 0.09986 -1.06774 2.30040 -1.10797 1.19243 2.03287 5.16714 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 45 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 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 2 239.99100000000004 AuxInfo=1/0/N:17;1;10;12;4;6;14;23;20;26;29;32;35;38;41/CRV:1.3;;;;;;;;;;;;;;/rA:46nOHHOHOHHHOHOHOHHO3HHOHHOHHOHHOHHOHHOHHOHHOHHHHH/rB:;;;s4;;s6;s4;s6;s2;s10;s3;s12;;s14;;;s17;s17;;s20;s20;s16;s23;s17;;s26;s26;;s29;s29;;s32;s32;;s35;s35;;s38;s38;;s41;s1;s41;s1;s14;/rC:-3.2043,-.1959,-1.9588;-1.5413,1.0595,.632;-1.4034,-2.138,2.5589;2.8069,-1.38,.3795;3.2237,-.5901,-.0557;1.076,1.6218,2.5575;.2493,1.2805,2.1532;3.3277,-2.1457,.1162;1.5653,.8071,2.7731;-.9507,.4942,1.1752;-1.5077,-.2008,1.5897;-2.1949,-1.6985,2.1579;-2.8585,-1.656,2.8544;2.0168,2.6098,.2895;2.4171,3.4659,.4743;.762,-2.1715,3.1046;.5375,.4477,-2.6744;.4936,-.1898,-1.8546;-.2641,.2102,-3.2707;.0962,2.698,-1.6598;-.7888,2.569,-1.2605;.7298,2.7271,-.9072;.0339,-2.8273,3.1345;-.0811,-3.0286,4.0711;.37,1.405,-2.2919;-2.276,-2.3054,-.5886;-1.3334,-2.1165,-.7185;-2.4054,-2.1541,.3653;2.0983,-.9828,2.9495;2.8282,-1.1729,3.5476;2.4458,-1.155,2.0455;-1.5161,-.1438,-4.0613;-1.4171,-1.0525,-4.3667;-2.2056,-.1869,-3.3572;3.7155,.7991,-.8212;3.3637,.6905,-1.711;3.1443,1.4883,-.4153;-2.3617,1.986,-.5959;-2.7553,1.2475,-1.1142;-3.0938,2.5507,-.3252;.3399,-1.0351,-.656;1.227,-1.2648,-.2903;-2.9249,-.987,-1.4281;-.0859,-.4546,.0235;-4.1461,-.3061,-2.1268;1.707,2.2586,1.1679; 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 1076 RIJ-ON(X) (HFX calculated with O(N)) on functions 1076 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 1 Mult 1 NEL 150 Dim 287 ENuc 1489.2770187303 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 2.457e-02 Time for diagonalization 0.017 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.053 sec Total time needed 0.071 sec 1 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:17;1;10;12;4;6;14;23;20;26;29;32;35;38;41/CRV:1.3;;;;;;;;;;;;;;/rA:46nOHHOHOHHHOHOHOHHO3HHOHHOHHOHHOHHOHHOHHOHHOHHHHH/rB:;;;s4;;s6;s4;s6;s2;s10;s3;s12;;s14;;;s17;s17;;s20;s20;s16;s23;s17;;s26;s26;;s29;s29;;s32;s32;;s35;s35;;s38;s38;;s41;s1;s41;s1;s14;/rC:-3.2043,-.1959,-1.9588;-1.5413,1.0595,.632;-1.4034,-2.138,2.5589;2.8069,-1.38,.3795;3.2237,-.5901,-.0557;1.076,1.6218,2.5575;.2493,1.2805,2.1532;3.3277,-2.1457,.1162;1.5653,.8071,2.7731;-.9507,.4942,1.1752;-1.5077,-.2008,1.5897;-2.1949,-1.6985,2.1579;-2.8585,-1.656,2.8544;2.0168,2.6098,.2895;2.4171,3.4659,.4743;.762,-2.1715,3.1046;.5375,.4477,-2.6744;.4936,-.1898,-1.8546;-.2641,.2102,-3.2707;.0962,2.698,-1.6598;-.7888,2.569,-1.2605;.7298,2.7271,-.9072;.0339,-2.8273,3.1345;-.0811,-3.0286,4.0711;.37,1.405,-2.2919;-2.276,-2.3054,-.5886;-1.3334,-2.1165,-.7185;-2.4054,-2.1541,.3653;2.0983,-.9828,2.9495;2.8282,-1.1729,3.5476;2.4458,-1.155,2.0455;-1.5161,-.1438,-4.0613;-1.4171,-1.0525,-4.3667;-2.2056,-.1869,-3.3572;3.7155,.7991,-.8212;3.3637,.6905,-1.711;3.1443,1.4883,-.4153;-2.3617,1.986,-.5959;-2.7553,1.2475,-1.1142;-3.0938,2.5507,-.3252;.3399,-1.0351,-.656;1.227,-1.2648,-.2903;-2.9249,-.987,-1.4281;-.0859,-.4546,.0235;-4.1461,-.3061,-2.1268;1.707,2.2586,1.1679; 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 3270 GEPOL Volume 1714.8626 GEPOL Surface-area 1318.6990 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.7s) Overall time for CPCM initialization 0.7s -1144.80457738 1489.27701873 -2634.08159611 -4529.19154286 1895.10994675 -0.15672201 -2282.23271887 1137.42814149 2.00648519 74.999875044205 74.999875044205 149.999750088410 -75.199941246327 -6.723279630929 -81.923220877256 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -531.3026 -530.5854 -530.5379 -530.5242 -530.5199 -530.4334 -530.4247 -530.4136 -530.3657 -530.3372 -530.2334 -530.2065 -530.1696 -530.1526 -529.8942 -31.7958 -30.7956 -30.7567 -30.5974 -30.5450 -30.4559 -30.3802 -30.2691 -30.2322 -30.0537 -29.9667 -29.8934 -29.8340 -29.7345 -29.5438 -17.0083 -16.9164 -16.5940 -16.4694 -16.3841 -16.3169 -16.2848 -16.2502 -16.2312 -16.1954 -16.1706 -16.0068 -16.0051 -15.9396 -15.7772 -15.7066 -13.7747 -13.5575 -13.4408 -13.3720 -13.1835 -12.9171 -12.6150 -12.5340 -12.3961 -12.1794 -12.0979 -11.9220 -11.8230 -11.7538 -11.3167 -10.5299 -10.4410 -10.4161 -10.3647 -10.3295 -10.3095 -10.2799 -10.2302 -10.2122 -10.1304 -10.1099 -10.0508 -10.0294 -9.8744 2.4238 3.3814 3.6060 4.1129 4.2980 4.5763 4.8712 5.0157 5.3138 5.4634 6.0171 6.1714 6.9308 7.0973 7.6518 7.7415 7.8728 8.2649 8.6001 8.8897 8.9549 9.0721 9.3764 9.5521 9.6252 9.7395 9.8462 9.9589 10.0833 10.3193 10.4012 20.7772 21.3092 21.5195 21.9087 22.3218 22.5577 22.6389 22.9583 23.1232 23.5102 23.6908 24.0009 24.1004 24.2767 24.2947 24.6417 24.6831 25.0178 25.1744 25.3372 25.7226 25.7837 25.9867 26.2327 26.5507 26.9365 26.9770 27.2134 27.2862 27.4576 27.6021 27.7860 27.8576 28.0696 28.1983 28.3952 28.8372 29.1875 29.6213 30.0830 30.2801 30.4277 30.8910 31.1139 31.3099 31.5049 31.5590 31.7629 31.8644 31.9565 32.1561 32.2857 32.5423 32.6202 32.6759 32.7812 33.1315 33.5997 33.7365 33.8546 34.0290 34.2269 34.5157 34.9083 34.9669 35.6662 35.8639 36.0317 36.8606 37.6723 38.4283 38.8661 39.1932 39.4555 39.9151 40.3527 46.5844 46.8191 47.0514 47.1078 47.6000 47.8220 47.8616 47.9852 48.0197 48.0579 48.1035 48.1236 48.1656 48.1919 48.2304 48.2491 48.2742 48.3212 48.3422 48.3530 48.3749 48.4070 48.4435 48.4939 48.5302 48.5749 48.5928 48.6219 48.6433 48.6802 48.7193 48.7428 48.9002 48.9168 49.0092 49.1231 49.1894 49.6808 49.9748 50.1151 50.6674 50.6889 50.9324 51.9238 52.3082 52.6040 53.0084 53.1078 53.2742 53.3887 53.5390 53.7044 53.8434 54.0437 54.3916 54.6410 54.9079 55.1422 55.8662 67.5507 67.9786 68.2162 68.3106 69.1439 69.2176 69.3902 69.7819 69.8171 70.0636 70.3078 70.8359 71.2605 72.5176 73.3871 73.5315 73.6964 73.9785 74.1201 74.5839 74.6843 74.8408 75.0432 75.3999 75.5291 75.6095 75.9532 76.1311 76.2486 78.6432 79.3354 687.3067 688.3328 688.9331 689.9870 691.2907 692.1158 694.1792 694.4600 695.2264 695.4602 695.8413 695.9826 696.6769 697.4768 698.9156 1.0000000 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 45 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 H -0.894344 0.471869 0.473966 -0.897442 0.478978 -0.942867 0.462736 0.476041 0.452904 -0.933552 0.470915 -0.900392 0.470724 -0.899584 0.472015 0.464421 -0.914060 0.503776 0.500973 -0.935238 0.471764 0.472076 -0.910151 0.462922 0.500002 -0.922271 0.456105 0.461352 -0.893964 0.470161 0.479655 -0.901702 0.472771 0.478184 -0.910674 0.460374 0.469625 -0.893272 0.480712 0.475655 -0.938274 0.478354 0.476640 0.471105 0.476786 0.474222 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 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 H 8.8943 0.5281 0.5260 8.8974 0.5210 8.9429 0.5373 0.5240 0.5471 8.9336 0.5291 8.9004 0.5293 8.8996 0.5280 0.5356 8.9141 0.4962 0.4990 8.9352 0.5282 0.5279 8.9102 0.5371 0.5000 8.9223 0.5439 0.5386 8.8940 0.5298 0.5203 8.9017 0.5272 0.5218 8.9107 0.5396 0.5304 8.8933 0.5193 0.5243 8.9383 0.5216 0.5234 0.5289 0.5232 0.5258 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 1.0000 -0.8943 0.4719 0.4740 -0.8974 0.4790 -0.9429 0.4627 0.4760 0.4529 -0.9336 0.4709 -0.9004 0.4707 -0.8996 0.4720 0.4644 -0.9141 0.5038 0.5010 -0.9352 0.4718 0.4721 -0.9102 0.4629 0.5000 -0.9223 0.4561 0.4614 -0.8940 0.4702 0.4797 -0.9017 0.4728 0.4782 -0.9107 0.4604 0.4696 -0.8933 0.4807 0.4757 -0.9383 0.4784 0.4766 0.4711 0.4768 0.4742 1.7058 0.8006 0.7996 1.7031 0.7953 1.6096 0.8072 0.7589 0.8162 1.6617 0.8017 1.6873 0.7640 1.6960 0.7614 0.8079 1.6662 0.7720 0.7773 1.6347 0.7996 0.8008 1.6348 0.7702 0.7759 1.6314 0.8049 0.8082 1.6977 0.7641 0.7890 1.6681 0.7616 0.7942 1.6411 0.7752 0.8027 1.7030 0.7890 0.7596 1.6582 0.7973 0.7986 0.8037 0.7577 0.8029 1.7058 0.8006 0.7996 1.7031 0.7953 1.6096 0.8072 0.7589 0.8162 1.6617 0.8017 1.6873 0.7640 1.6960 0.7614 0.8079 1.6662 0.7720 0.7773 1.6347 0.7996 0.8008 1.6348 0.7702 0.7759 1.6314 0.8049 0.8082 1.6977 0.7641 0.7890 1.6681 0.7616 0.7942 1.6411 0.7752 0.8027 1.7030 0.7890 0.7596 1.6582 0.7973 0.7986 0.8037 0.7577 0.8029 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.1480 0.1434 0.6175 0.7561 0.6503 0.1448 0.6306 0.1664 0.6108 0.7564 0.1415 0.1536 0.1809 0.6715 0.6996 0.1930 0.1368 0.1178 0.6485 0.1670 0.1467 0.7613 0.1125 0.7599 0.1425 0.1439 0.6071 0.6692 0.1379 0.5283 0.5479 0.5184 0.2389 0.2294 0.6713 0.6562 0.2575 0.1247 0.7711 0.7167 0.6940 0.1776 0.7626 0.6431 0.7615 0.6438 0.7689 0.6585 0.6409 0.7571 0.6397 0.6291 0 33 0 38 0 42 0 44 1 9 1 37 2 11 2 22 3 4 3 7 3 30 3 41 4 34 5 6 5 8 5 45 6 9 8 28 9 10 9 43 10 11 11 12 11 27 13 14 13 21 13 36 13 45 15 22 15 28 16 17 16 18 16 24 17 40 18 31 19 20 19 21 19 24 20 37 22 23 25 26 25 27 25 42 28 29 28 30 31 32 31 33 34 35 34 36 37 38 37 39 40 41 40 43 -0.021281846 -1144.677497834458 -1.16676 -0.09012 -1.25688 -1.15530 0.10371 -1.05160 2.28321 -1.10927 1.17394 2.01587 5.12393 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 45 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 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 2 239.99100000000004 AuxInfo=1/0/N:17;1;10;12;4;6;14;23;20;26;29;32;35;38;41/CRV:1.3;;;;;;;;;;;;;;/rA:46nOHHOHOHHHOHOHOHHO3HHOHHOHHOHHOHHOHHOHHOHHOHHHHH/rB:;;;s4;;s6;s4;s6;s2;s10;s3;s12;;s14;;;s17;s17;;s20;s20;s16;s23;s17;;s26;s26;;s29;s29;;s32;s32;;s35;s35;;s38;s38;;s41;s1;s41;s1;s14;/rC:-3.2059,-.1974,-1.9588;-1.5397,1.0536,.6307;-1.3998,-2.1367,2.5654;2.8038,-1.3798,.3791;3.2223,-.5901,-.0551;1.0771,1.6196,2.5557;.2511,1.2774,2.1513;3.325,-2.1456,.1165;1.5661,.8051,2.7731;-.9469,.4873,1.1701;-1.5027,-.2082,1.5856;-2.1915,-1.7039,2.1565;-2.8574,-1.6582,2.8503;2.0185,2.606,.2899;2.4181,3.4624,.4741;.7586,-2.1646,3.1226;.537,.4543,-2.6811;.4966,-.185,-1.863;-.2646,.2134,-3.276;.0963,2.6993,-1.6548;-.7887,2.5681,-1.2566;.7301,2.7234,-.902;.0286,-2.8176,3.1575;-.0851,-3.0142,4.0932;.3646,1.4093,-2.2955;-2.2719,-2.3055,-.5934;-1.3299,-2.1143,-.7244;-2.4002,-2.1574,.3611;2.0967,-.9839,2.9501;2.8289,-1.1729,3.5457;2.4412,-1.157,2.0449;-1.5204,-.1366,-4.0629;-1.4217,-1.0443,-4.3711;-2.2087,-.1815,-3.3577;3.7177,.7982,-.8193;3.3685,.6894,-1.71;3.145,1.487,-.4142;-2.3633,1.9825,-.5943;-2.7569,1.2439,-1.1127;-3.0952,2.5467,-.3235;.3407,-1.0341,-.6665;1.2268,-1.2644,-.2991;-2.9248,-.9884,-1.4288;-.0857,-.4548,.0141;-4.148,-.3081,-2.1249;1.7088,2.2546,1.1691; 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 1076 RIJ-ON(X) (HFX calculated with O(N)) on functions 1076 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 1 Mult 1 NEL 150 Dim 287 ENuc 1489.2678669084 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 2.459e-02 Time for diagonalization 0.017 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.016 sec Total time needed 0.034 sec 1 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:17;1;10;12;4;6;14;23;20;26;29;32;35;38;41/CRV:1.3;;;;;;;;;;;;;;/rA:46nOHHOHOHHHOHOHOHHO3HHOHHOHHOHHOHHOHHOHHOHHOHHHHH/rB:;;;s4;;s6;s4;s6;s2;s10;s3;s12;;s14;;;s17;s17;;s20;s20;s16;s23;s17;;s26;s26;;s29;s29;;s32;s32;;s35;s35;;s38;s38;;s41;s1;s41;s1;s14;/rC:-3.2059,-.1974,-1.9588;-1.5397,1.0536,.6307;-1.3998,-2.1367,2.5654;2.8038,-1.3798,.3791;3.2223,-.5901,-.0551;1.0771,1.6196,2.5557;.2511,1.2774,2.1513;3.325,-2.1456,.1165;1.5661,.8051,2.7731;-.9469,.4873,1.1701;-1.5027,-.2082,1.5856;-2.1915,-1.7039,2.1565;-2.8574,-1.6582,2.8503;2.0185,2.606,.2899;2.4181,3.4624,.4741;.7586,-2.1646,3.1226;.537,.4543,-2.6811;.4966,-.185,-1.863;-.2646,.2134,-3.276;.0963,2.6993,-1.6548;-.7887,2.5681,-1.2566;.7301,2.7234,-.902;.0286,-2.8176,3.1575;-.0851,-3.0142,4.0932;.3646,1.4093,-2.2955;-2.2719,-2.3055,-.5934;-1.3299,-2.1143,-.7244;-2.4002,-2.1574,.3611;2.0967,-.9839,2.9501;2.8289,-1.1729,3.5457;2.4412,-1.157,2.0449;-1.5204,-.1366,-4.0629;-1.4217,-1.0443,-4.3711;-2.2087,-.1815,-3.3577;3.7177,.7982,-.8193;3.3685,.6894,-1.71;3.145,1.487,-.4142;-2.3633,1.9825,-.5943;-2.7569,1.2439,-1.1127;-3.0952,2.5467,-.3235;.3407,-1.0341,-.6665;1.2268,-1.2644,-.2991;-2.9248,-.9884,-1.4288;-.0857,-.4548,.0141;-4.148,-.3081,-2.1249;1.7088,2.2546,1.1691; 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 3266 GEPOL Volume 1714.4600 GEPOL Surface-area 1318.2820 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.7s) Overall time for CPCM initialization 0.7s -1144.80467505 1489.26786691 -2634.07254196 -4529.16350114 1895.09095917 -0.15661182 -2282.23805461 1137.43337955 2.00648064 74.999880957935 74.999880957935 149.999761915870 -75.200773324019 -6.723500433663 -81.924273757682 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -531.3057 -530.5840 -530.5336 -530.5242 -530.5147 -530.4320 -530.4286 -530.4081 -530.3504 -530.3341 -530.2292 -530.2044 -530.1718 -530.1548 -529.9011 -31.7995 -30.7964 -30.7560 -30.5966 -30.5445 -30.4597 -30.3799 -30.2698 -30.2324 -30.0529 -29.9717 -29.8928 -29.8317 -29.7356 -29.5465 -17.0080 -16.9161 -16.5951 -16.4653 -16.3847 -16.3145 -16.2844 -16.2504 -16.2310 -16.1961 -16.1689 -16.0064 -16.0024 -15.9576 -15.7765 -15.7078 -13.7765 -13.5576 -13.4434 -13.3756 -13.1846 -12.9230 -12.6143 -12.5356 -12.3944 -12.1810 -12.0950 -11.9251 -11.8227 -11.7511 -11.3181 -10.5280 -10.4394 -10.4147 -10.3646 -10.3279 -10.3091 -10.2787 -10.2284 -10.2112 -10.1298 -10.1086 -10.0522 -10.0292 -9.8782 2.4273 3.3835 3.6121 4.1154 4.3009 4.5775 4.8765 5.0183 5.3165 5.4718 6.0190 6.1721 6.9338 7.1006 7.6545 7.7519 7.8770 8.2683 8.6065 8.8977 8.9633 9.0767 9.3797 9.5596 9.6304 9.7388 9.8592 9.9647 10.0899 10.3207 10.3985 20.7620 21.3042 21.5242 21.9072 22.3195 22.5528 22.6375 22.9633 23.1278 23.5099 23.6901 24.0017 24.0953 24.2757 24.2919 24.6377 24.6836 25.0183 25.1732 25.3345 25.7279 25.7846 25.9883 26.2343 26.5519 26.9354 26.9845 27.2148 27.2873 27.4521 27.6089 27.7829 27.8565 28.0714 28.2028 28.3914 28.8367 29.1881 29.6244 30.0897 30.2858 30.4367 30.8989 31.1254 31.3203 31.5228 31.5660 31.7807 31.8692 31.9693 32.1575 32.2907 32.5462 32.6240 32.6889 32.7876 33.1259 33.6030 33.7429 33.8610 34.0293 34.2210 34.5190 34.8990 34.9666 35.6719 35.8680 36.0283 36.8703 37.6756 38.4249 38.8689 39.1911 39.4503 39.9220 40.3536 46.5860 46.8168 47.0549 47.1053 47.5956 47.8244 47.8641 47.9846 48.0183 48.0580 48.1057 48.1242 48.1680 48.1931 48.2321 48.2487 48.2776 48.3177 48.3422 48.3526 48.3751 48.4066 48.4464 48.4893 48.5295 48.5717 48.5943 48.6227 48.6454 48.6777 48.7188 48.7432 48.9058 48.9193 49.0121 49.1256 49.1871 49.6724 49.9754 50.1145 50.6663 50.6916 50.9362 51.9242 52.3079 52.6059 53.0097 53.1124 53.2731 53.3864 53.5376 53.7025 53.8428 54.0443 54.3875 54.6275 54.9069 55.1529 55.8541 67.5685 68.0155 68.2439 68.3246 69.1549 69.2311 69.3982 69.7870 69.8249 70.0744 70.3175 70.8519 71.2795 72.5287 73.4217 73.5544 73.6810 73.9716 74.1383 74.6103 74.7060 74.8716 75.0464 75.3989 75.5459 75.6360 75.9935 76.1599 76.2627 78.6320 79.3259 687.3149 688.3391 688.9347 690.0058 691.3005 692.1298 694.1997 694.4657 695.2496 695.4675 695.8511 695.9932 696.6858 697.4934 698.9131 1.0000000 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 45 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 H -0.894450 0.471869 0.474183 -0.897443 0.478932 -0.942672 0.462749 0.475985 0.453136 -0.933510 0.470845 -0.900595 0.470389 -0.899660 0.472022 0.464810 -0.913866 0.503731 0.500968 -0.935313 0.471703 0.472121 -0.910354 0.462979 0.499968 -0.922334 0.456205 0.461337 -0.893892 0.470237 0.479676 -0.901695 0.472717 0.478171 -0.910821 0.460332 0.469728 -0.893401 0.480670 0.475524 -0.938285 0.478206 0.476716 0.471152 0.476785 0.474446 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 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 H 8.8944 0.5281 0.5258 8.8974 0.5211 8.9427 0.5373 0.5240 0.5469 8.9335 0.5292 8.9006 0.5296 8.8997 0.5280 0.5352 8.9139 0.4963 0.4990 8.9353 0.5283 0.5279 8.9104 0.5370 0.5000 8.9223 0.5438 0.5387 8.8939 0.5298 0.5203 8.9017 0.5273 0.5218 8.9108 0.5397 0.5303 8.8934 0.5193 0.5245 8.9383 0.5218 0.5233 0.5288 0.5232 0.5256 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 1.0000 -0.8944 0.4719 0.4742 -0.8974 0.4789 -0.9427 0.4627 0.4760 0.4531 -0.9335 0.4708 -0.9006 0.4704 -0.8997 0.4720 0.4648 -0.9139 0.5037 0.5010 -0.9353 0.4717 0.4721 -0.9104 0.4630 0.5000 -0.9223 0.4562 0.4613 -0.8939 0.4702 0.4797 -0.9017 0.4727 0.4782 -0.9108 0.4603 0.4697 -0.8934 0.4807 0.4755 -0.9383 0.4782 0.4767 0.4712 0.4768 0.4744 1.7057 0.8006 0.7993 1.7031 0.7954 1.6100 0.8072 0.7589 0.8160 1.6618 0.8018 1.6869 0.7643 1.6961 0.7614 0.8075 1.6664 0.7721 0.7773 1.6345 0.7997 0.8008 1.6347 0.7701 0.7759 1.6315 0.8050 0.8082 1.6980 0.7640 0.7890 1.6681 0.7616 0.7942 1.6409 0.7752 0.8026 1.7027 0.7890 0.7598 1.6584 0.7975 0.7985 0.8036 0.7577 0.8025 1.7057 0.8006 0.7993 1.7031 0.7954 1.6100 0.8072 0.7589 0.8160 1.6618 0.8018 1.6869 0.7643 1.6961 0.7614 0.8075 1.6664 0.7721 0.7773 1.6345 0.7997 0.8008 1.6347 0.7701 0.7759 1.6315 0.8050 0.8082 1.6980 0.7640 0.7890 1.6681 0.7616 0.7942 1.6409 0.7752 0.8026 1.7027 0.7890 0.7598 1.6584 0.7975 0.7985 0.8036 0.7577 0.8025 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.1480 0.1435 0.6171 0.7561 0.6504 0.1447 0.6299 0.1669 0.6106 0.7564 0.1417 0.1535 0.1811 0.6717 0.6992 0.1935 0.1365 0.1180 0.6482 0.1674 0.1470 0.7616 0.1121 0.7599 0.1429 0.1443 0.6063 0.6686 0.1381 0.5287 0.5480 0.5184 0.2387 0.2294 0.6715 0.6558 0.2575 0.1245 0.7710 0.7162 0.6942 0.1779 0.7626 0.6430 0.7616 0.6438 0.7690 0.6580 0.6408 0.7572 0.6400 0.6286 0 33 0 38 0 42 0 44 1 9 1 37 2 11 2 22 3 4 3 7 3 30 3 41 4 34 5 6 5 8 5 45 6 9 8 28 9 10 9 43 10 11 11 12 11 27 13 14 13 21 13 36 13 45 15 22 15 28 16 17 16 18 16 24 17 40 18 31 19 20 19 21 19 24 20 37 22 23 25 26 25 27 25 42 28 29 28 30 31 32 31 33 34 35 34 36 37 38 37 39 40 41 40 43 -0.021282543 -1144.677516920048 -1.16540 -0.08589 -1.25129 -1.15568 0.10561 -1.05006 2.28234 -1.10606 1.17628 2.01296 5.11653 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 45 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 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 2 239.99100000000004 AuxInfo=1/0/N:17;1;10;12;4;6;14;23;20;26;29;32;35;38;41/CRV:1.3;;;;;;;;;;;;;;/rA:46nOHHOHOHHHOHOHOHHO3HHOHHOHHOHHOHHOHHOHHOHHOHHHHH/rB:;;;s4;;s6;s4;s6;s2;s10;s3;s12;;s14;;;s17;s17;;s20;s20;s16;s23;s17;;s26;s26;;s29;s29;;s32;s32;;s35;s35;;s38;s38;;s41;s1;s41;s1;s14;/rC:-3.2068,-.1987,-1.9584;-1.5388,1.0504,.6298;-1.3978,-2.138,2.5682;2.8018,-1.3816,.3781;3.2218,-.592,-.0555;1.0764,1.6173,2.5549;.2512,1.2744,2.1498;3.3235,-2.1475,.1165;1.5651,.8026,2.7726;-.9454,.4838,1.1681;-1.5006,-.2124,1.5831;-2.1881,-1.7073,2.1556;-2.8567,-1.6583,2.8464;2.0184,2.6054,.2896;2.4191,3.4612,.4748;.7568,-2.1614,3.131;.5357,.4569,-2.6844;.4968,-.1844,-1.8681;-.2672,.2186,-3.2787;.0958,2.6999,-1.6538;-.7895,2.5687,-1.2565;.7298,2.7248,-.9014;.0272,-2.8146,3.1724;-.0897,-2.9973,4.111;.366,1.4115,-2.2959;-2.2691,-2.3071,-.5962;-1.327,-2.1159,-.7275;-2.395,-2.1588,.3586;2.0967,-.9853,2.9501;2.8298,-1.172,3.5453;2.4405,-1.1592,2.0448;-1.523,-.1307,-4.0647;-1.4253,-1.038,-4.3741;-2.2109,-.1753,-3.3591;3.7191,.7969,-.8173;3.3708,.69,-1.7086;3.1459,1.4855,-.4118;-2.3631,1.9804,-.5932;-2.7577,1.242,-1.1111;-3.0947,2.543,-.3195;.341,-1.0338,-.6721;1.2269,-1.2644,-.305;-2.9241,-.9899,-1.4295;-.0858,-.4552,.0085;-4.1489,-.3102,-2.1243;1.7085,2.2531,1.1686; 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 1076 RIJ-ON(X) (HFX calculated with O(N)) on functions 1076 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 1 Mult 1 NEL 150 Dim 287 ENuc 1489.1300470188 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 2.458e-02 Time for diagonalization 0.017 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.067 sec Total time needed 0.085 sec 1 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:17;1;10;12;4;6;14;23;20;26;29;32;35;38;41/CRV:1.3;;;;;;;;;;;;;;/rA:46nOHHOHOHHHOHOHOHHO3HHOHHOHHOHHOHHOHHOHHOHHOHHHHH/rB:;;;s4;;s6;s4;s6;s2;s10;s3;s12;;s14;;;s17;s17;;s20;s20;s16;s23;s17;;s26;s26;;s29;s29;;s32;s32;;s35;s35;;s38;s38;;s41;s1;s41;s1;s14;/rC:-3.2068,-.1987,-1.9584;-1.5388,1.0504,.6298;-1.3978,-2.138,2.5682;2.8018,-1.3816,.3781;3.2218,-.592,-.0555;1.0764,1.6173,2.5549;.2512,1.2744,2.1498;3.3235,-2.1475,.1165;1.5651,.8026,2.7726;-.9454,.4838,1.1681;-1.5006,-.2124,1.5831;-2.1881,-1.7073,2.1556;-2.8567,-1.6583,2.8464;2.0184,2.6054,.2896;2.4191,3.4612,.4748;.7568,-2.1614,3.131;.5357,.4569,-2.6844;.4968,-.1844,-1.8681;-.2672,.2186,-3.2787;.0958,2.6999,-1.6538;-.7895,2.5687,-1.2565;.7298,2.7248,-.9014;.0272,-2.8146,3.1724;-.0897,-2.9973,4.111;.366,1.4115,-2.2959;-2.2691,-2.3071,-.5962;-1.327,-2.1159,-.7275;-2.395,-2.1588,.3586;2.0967,-.9853,2.9501;2.8298,-1.172,3.5453;2.4405,-1.1592,2.0448;-1.523,-.1307,-4.0647;-1.4253,-1.038,-4.3741;-2.2109,-.1753,-3.3591;3.7191,.7969,-.8173;3.3708,.69,-1.7086;3.1459,1.4855,-.4118;-2.3631,1.9804,-.5932;-2.7577,1.242,-1.1111;-3.0947,2.543,-.3195;.341,-1.0338,-.6721;1.2269,-1.2644,-.305;-2.9241,-.9899,-1.4295;-.0858,-.4552,.0085;-4.1489,-.3102,-2.1243;1.7085,2.2531,1.1686; 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 3268 GEPOL Volume 1714.3978 GEPOL Surface-area 1318.2193 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.6s) Overall time for CPCM initialization 0.7s -1144.80470610 1489.13004702 -2633.93475312 -4528.88211150 1894.94735839 -0.15661813 -2282.23955854 1137.43485244 2.00647936 74.999882323147 74.999882323147 149.999764646293 -75.201002735358 -6.723545802787 -81.924548538145 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -531.3015 -530.5828 -530.5357 -530.5238 -530.5147 -530.4343 -530.4291 -530.4091 -530.3517 -530.3346 -530.2307 -530.1989 -530.1700 -530.1553 -529.8995 -31.7979 -30.7965 -30.7554 -30.5972 -30.5453 -30.4602 -30.3808 -30.2706 -30.2332 -30.0531 -29.9699 -29.8934 -29.8317 -29.7355 -29.5469 -17.0096 -16.9166 -16.5964 -16.4644 -16.3857 -16.3161 -16.2842 -16.2513 -16.2331 -16.1990 -16.1689 -16.0073 -16.0030 -15.9535 -15.7729 -15.7050 -13.7768 -13.5574 -13.4437 -13.3765 -13.1854 -12.9238 -12.6154 -12.5347 -12.3938 -12.1802 -12.0953 -11.9260 -11.8218 -11.7521 -11.3195 -10.5278 -10.4387 -10.4134 -10.3649 -10.3286 -10.3092 -10.2792 -10.2290 -10.2117 -10.1298 -10.1082 -10.0497 -10.0276 -9.8778 2.4289 3.3838 3.6122 4.1162 4.3021 4.5765 4.8766 5.0184 5.3161 5.4750 6.0211 6.1730 6.9357 7.1027 7.6553 7.7532 7.8758 8.2672 8.6064 8.8991 8.9631 9.0759 9.3810 9.5639 9.6304 9.7434 9.8647 9.9645 10.0896 10.3255 10.4018 20.7592 21.3052 21.5206 21.9056 22.3186 22.5511 22.6374 22.9626 23.1273 23.5094 23.6894 24.0030 24.0893 24.2757 24.2933 24.6344 24.6839 25.0166 25.1746 25.3352 25.7258 25.7856 25.9817 26.2320 26.5517 26.9323 26.9868 27.2151 27.2910 27.4541 27.6104 27.7832 27.8582 28.0742 28.2038 28.3950 28.8360 29.1845 29.6262 30.0926 30.2872 30.4371 30.9052 31.1257 31.3281 31.5298 31.5669 31.7846 31.8700 31.9711 32.1574 32.2892 32.5470 32.6237 32.6896 32.7890 33.1194 33.6022 33.7451 33.8626 34.0303 34.2175 34.5127 34.8873 34.9707 35.6709 35.8701 36.0270 36.8690 37.6758 38.4289 38.8717 39.1867 39.4550 39.9217 40.3568 46.5867 46.8179 47.0551 47.1065 47.5961 47.8245 47.8657 47.9834 48.0170 48.0583 48.1054 48.1234 48.1683 48.1928 48.2320 48.2468 48.2771 48.3150 48.3419 48.3526 48.3736 48.4050 48.4454 48.4872 48.5286 48.5720 48.5942 48.6233 48.6458 48.6790 48.7215 48.7429 48.9075 48.9197 49.0123 49.1266 49.1878 49.6764 49.9787 50.1124 50.6668 50.6951 50.9368 51.9255 52.3117 52.6068 53.0120 53.1146 53.2690 53.3860 53.5381 53.7056 53.8443 54.0465 54.3871 54.6175 54.8994 55.1573 55.8571 67.5730 68.0100 68.2376 68.3202 69.1528 69.2297 69.3942 69.7902 69.8305 70.0777 70.3151 70.8516 71.2905 72.5394 73.4292 73.5588 73.6803 73.9687 74.1360 74.6110 74.7085 74.8710 75.0551 75.4110 75.5565 75.6375 76.0095 76.1534 76.2597 78.6506 79.3402 687.3158 688.3418 688.9354 690.0073 691.2979 692.1358 694.2039 694.4662 695.2514 695.4694 695.8507 695.9917 696.6875 697.4981 698.9122 1.0000000 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 45 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 H -0.894523 0.471862 0.474236 -0.897384 0.478911 -0.942678 0.462718 0.475923 0.453112 -0.933605 0.470892 -0.900817 0.470411 -0.899670 0.472058 0.464814 -0.913967 0.503819 0.501004 -0.935373 0.471749 0.472227 -0.910228 0.462970 0.500009 -0.922263 0.456228 0.461277 -0.893826 0.470269 0.479650 -0.901687 0.472778 0.478215 -0.910820 0.460358 0.469712 -0.893403 0.480666 0.475486 -0.938395 0.478184 0.476705 0.471174 0.476766 0.474454 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 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 H 8.8945 0.5281 0.5258 8.8974 0.5211 8.9427 0.5373 0.5241 0.5469 8.9336 0.5291 8.9008 0.5296 8.8997 0.5279 0.5352 8.9140 0.4962 0.4990 8.9354 0.5283 0.5278 8.9102 0.5370 0.5000 8.9223 0.5438 0.5387 8.8938 0.5297 0.5203 8.9017 0.5272 0.5218 8.9108 0.5396 0.5303 8.8934 0.5193 0.5245 8.9384 0.5218 0.5233 0.5288 0.5232 0.5255 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 1.0000 -0.8945 0.4719 0.4742 -0.8974 0.4789 -0.9427 0.4627 0.4759 0.4531 -0.9336 0.4709 -0.9008 0.4704 -0.8997 0.4721 0.4648 -0.9140 0.5038 0.5010 -0.9354 0.4717 0.4722 -0.9102 0.4630 0.5000 -0.9223 0.4562 0.4613 -0.8938 0.4703 0.4797 -0.9017 0.4728 0.4782 -0.9108 0.4604 0.4697 -0.8934 0.4807 0.4755 -0.9384 0.4782 0.4767 0.4712 0.4768 0.4745 1.7056 0.8006 0.7994 1.7033 0.7953 1.6100 0.8072 0.7589 0.8160 1.6617 0.8018 1.6865 0.7643 1.6962 0.7614 0.8074 1.6663 0.7720 0.7772 1.6344 0.7996 0.8007 1.6350 0.7701 0.7758 1.6316 0.8050 0.8082 1.6981 0.7640 0.7891 1.6682 0.7616 0.7942 1.6410 0.7751 0.8026 1.7027 0.7891 0.7598 1.6582 0.7975 0.7985 0.8037 0.7578 0.8025 1.7056 0.8006 0.7994 1.7033 0.7953 1.6100 0.8072 0.7589 0.8160 1.6617 0.8018 1.6865 0.7643 1.6962 0.7614 0.8074 1.6663 0.7720 0.7772 1.6344 0.7996 0.8007 1.6350 0.7701 0.7758 1.6316 0.8050 0.8082 1.6981 0.7640 0.7891 1.6682 0.7616 0.7942 1.6410 0.7751 0.8026 1.7027 0.7891 0.7598 1.6582 0.7975 0.7985 0.8037 0.7578 0.8025 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.1478 0.1435 0.6171 0.7561 0.6503 0.1447 0.6297 0.1672 0.6106 0.7565 0.1418 0.1535 0.1811 0.6717 0.6992 0.1936 0.1365 0.1182 0.6481 0.1675 0.1472 0.7616 0.1119 0.7598 0.1429 0.1444 0.6062 0.6686 0.1381 0.5288 0.5479 0.5183 0.2384 0.2294 0.6716 0.6556 0.2575 0.1244 0.7711 0.7161 0.6945 0.1779 0.7625 0.6430 0.7615 0.6439 0.7690 0.6579 0.6408 0.7572 0.6400 0.6284 0 33 0 38 0 42 0 44 1 9 1 37 2 11 2 22 3 4 3 7 3 30 3 41 4 34 5 6 5 8 5 45 6 9 8 28 9 10 9 43 10 11 11 12 11 27 13 14 13 21 13 36 13 45 15 22 15 28 16 17 16 18 16 24 17 40 18 31 19 20 19 21 19 24 20 37 22 23 25 26 25 27 25 42 28 29 28 30 31 32 31 33 34 35 34 36 37 38 37 39 40 41 40 43 -0.021278696 -1144.677535799612 -1.16526 -0.08614 -1.25140 -1.13820 0.10726 -1.03095 2.28024 -1.10697 1.17327 2.00135 5.08704 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 45 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 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 2 239.99100000000004 AuxInfo=1/0/N:17;1;10;12;4;6;14;23;20;26;29;32;35;38;41/CRV:1.3;;;;;;;;;;;;;;/rA:46nOHHOHOHHHOHOHOHHO3HHOHHOHHOHHOHHOHHOHHOHHOHHHHH/rB:;;;s4;;s6;s4;s6;s2;s10;s3;s12;;s14;;;s17;s17;;s20;s20;s16;s23;s17;;s26;s26;;s29;s29;;s32;s32;;s35;s35;;s38;s38;;s41;s1;s41;s1;s14;/rC:-3.2068,-.1987,-1.9584;-1.5388,1.0504,.6298;-1.3978,-2.138,2.5682;2.8018,-1.3816,.3781;3.2218,-.592,-.0555;1.0764,1.6173,2.5549;.2512,1.2744,2.1498;3.3235,-2.1475,.1165;1.5651,.8026,2.7726;-.9454,.4838,1.1681;-1.5006,-.2124,1.5831;-2.1881,-1.7073,2.1556;-2.8567,-1.6583,2.8464;2.0184,2.6054,.2896;2.4191,3.4612,.4748;.7568,-2.1614,3.131;.5357,.4569,-2.6844;.4968,-.1844,-1.8681;-.2672,.2186,-3.2787;.0958,2.6999,-1.6538;-.7895,2.5687,-1.2565;.7298,2.7248,-.9014;.0272,-2.8146,3.1724;-.0897,-2.9973,4.111;.366,1.4115,-2.2959;-2.2691,-2.3071,-.5962;-1.327,-2.1159,-.7275;-2.395,-2.1588,.3586;2.0967,-.9853,2.9501;2.8298,-1.172,3.5453;2.4405,-1.1592,2.0448;-1.523,-.1307,-4.0647;-1.4253,-1.038,-4.3741;-2.2109,-.1753,-3.3591;3.7191,.7969,-.8173;3.3708,.69,-1.7086;3.1459,1.4855,-.4118;-2.3631,1.9804,-.5932;-2.7577,1.242,-1.1111;-3.0947,2.543,-.3195;.341,-1.0338,-.6721;1.2269,-1.2644,-.305;-2.9241,-.9899,-1.4295;-.0858,-.4552,.0085;-4.1489,-.3102,-2.1243;1.7085,2.2531,1.1686; 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 1076 RIJ-ON(X) (HFX calculated with O(N)) on functions 1076 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 1 Mult 1 NEL 150 Dim 287 ENuc 1489.1300470188 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 2.458e-02 Time for diagonalization 0.017 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.048 sec Total time needed 0.066 sec 1 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:17;1;10;12;4;6;14;23;20;26;29;32;35;38;41/CRV:1.3;;;;;;;;;;;;;;/rA:46nOHHOHOHHHOHOHOHHO3HHOHHOHHOHHOHHOHHOHHOHHOHHHHH/rB:;;;s4;;s6;s4;s6;s2;s10;s3;s12;;s14;;;s17;s17;;s20;s20;s16;s23;s17;;s26;s26;;s29;s29;;s32;s32;;s35;s35;;s38;s38;;s41;s1;s41;s1;s14;/rC:-3.2068,-.1987,-1.9584;-1.5388,1.0504,.6298;-1.3978,-2.138,2.5682;2.8018,-1.3816,.3781;3.2218,-.592,-.0555;1.0764,1.6173,2.5549;.2512,1.2744,2.1498;3.3235,-2.1475,.1165;1.5651,.8026,2.7726;-.9454,.4838,1.1681;-1.5006,-.2124,1.5831;-2.1881,-1.7073,2.1556;-2.8567,-1.6583,2.8464;2.0184,2.6054,.2896;2.4191,3.4612,.4748;.7568,-2.1614,3.131;.5357,.4569,-2.6844;.4968,-.1844,-1.8681;-.2672,.2186,-3.2787;.0958,2.6999,-1.6538;-.7895,2.5687,-1.2565;.7298,2.7248,-.9014;.0272,-2.8146,3.1724;-.0897,-2.9973,4.111;.366,1.4115,-2.2959;-2.2691,-2.3071,-.5962;-1.327,-2.1159,-.7275;-2.395,-2.1588,.3586;2.0967,-.9853,2.9501;2.8298,-1.172,3.5453;2.4405,-1.1592,2.0448;-1.523,-.1307,-4.0647;-1.4253,-1.038,-4.3741;-2.2109,-.1753,-3.3591;3.7191,.7969,-.8173;3.3708,.69,-1.7086;3.1459,1.4855,-.4118;-2.3631,1.9804,-.5932;-2.7577,1.242,-1.1111;-3.0947,2.543,-.3195;.341,-1.0338,-.6721;1.2269,-1.2644,-.305;-2.9241,-.9899,-1.4295;-.0858,-.4552,.0085;-4.1489,-.3102,-2.1243;1.7085,2.2531,1.1686; 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 3268 GEPOL Volume 1714.3978 GEPOL Surface-area 1318.2193 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.6s) Overall time for CPCM initialization 0.7s -1144.80470148 1489.13004702 -2633.93474850 -4528.88185281 1894.94710431 -0.15661834 -2282.23925253 1137.43455105 2.00647963 74.999882323033 74.999882323033 149.999764646066 -75.200994599746 -6.723545834697 -81.924540434442 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -531.3019 -530.5826 -530.5348 -530.5256 -530.5132 -530.4351 -530.4286 -530.4067 -530.3480 -530.3329 -530.2314 -530.2036 -530.1690 -530.1562 -529.9000 -31.7979 -30.7964 -30.7554 -30.5970 -30.5450 -30.4602 -30.3805 -30.2704 -30.2330 -30.0529 -29.9703 -29.8934 -29.8316 -29.7354 -29.5466 -17.0097 -16.9165 -16.5959 -16.4644 -16.3853 -16.3157 -16.2842 -16.2513 -16.2329 -16.1988 -16.1689 -16.0066 -16.0033 -15.9547 -15.7728 -15.7050 -13.7765 -13.5570 -13.4436 -13.3765 -13.1855 -12.9237 -12.6153 -12.5346 -12.3935 -12.1804 -12.0951 -11.9260 -11.8217 -11.7520 -11.3194 -10.5275 -10.4384 -10.4136 -10.3647 -10.3282 -10.3088 -10.2790 -10.2287 -10.2115 -10.1295 -10.1084 -10.0505 -10.0277 -9.8779 2.4290 3.3838 3.6123 4.1163 4.3024 4.5764 4.8764 5.0183 5.3159 5.4752 6.0211 6.1732 6.9359 7.1028 7.6554 7.7530 7.8758 8.2672 8.6063 8.8992 8.9632 9.0760 9.3811 9.5641 9.6305 9.7437 9.8649 9.9646 10.0894 10.3256 10.4019 20.7593 21.3053 21.5206 21.9057 22.3186 22.5511 22.6374 22.9626 23.1275 23.5095 23.6894 24.0030 24.0892 24.2758 24.2936 24.6343 24.6837 25.0166 25.1746 25.3351 25.7255 25.7858 25.9818 26.2321 26.5517 26.9320 26.9865 27.2153 27.2911 27.4540 27.6108 27.7830 27.8581 28.0743 28.2039 28.3950 28.8362 29.1847 29.6265 30.0928 30.2877 30.4372 30.9052 31.1259 31.3282 31.5297 31.5669 31.7843 31.8699 31.9709 32.1575 32.2893 32.5470 32.6238 32.6898 32.7893 33.1196 33.6021 33.7452 33.8626 34.0302 34.2177 34.5126 34.8877 34.9709 35.6710 35.8699 36.0271 36.8691 37.6760 38.4293 38.8718 39.1868 39.4551 39.9218 40.3570 46.5867 46.8180 47.0551 47.1066 47.5962 47.8246 47.8657 47.9833 48.0173 48.0583 48.1055 48.1232 48.1683 48.1929 48.2322 48.2465 48.2774 48.3150 48.3420 48.3527 48.3736 48.4049 48.4456 48.4874 48.5288 48.5722 48.5942 48.6233 48.6459 48.6789 48.7213 48.7431 48.9077 48.9198 49.0123 49.1267 49.1879 49.6764 49.9789 50.1124 50.6667 50.6950 50.9366 51.9256 52.3120 52.6070 53.0123 53.1147 53.2691 53.3861 53.5382 53.7055 53.8444 54.0465 54.3872 54.6176 54.8995 55.1580 55.8573 67.5729 68.0095 68.2373 68.3202 69.1527 69.2298 69.3945 69.7904 69.8307 70.0776 70.3151 70.8519 71.2912 72.5400 73.4291 73.5587 73.6805 73.9688 74.1359 74.6111 74.7088 74.8709 75.0552 75.4111 75.5567 75.6373 76.0099 76.1535 76.2599 78.6506 79.3404 687.3155 688.3420 688.9351 690.0078 691.2984 692.1351 694.2045 694.4665 695.2514 695.4696 695.8506 695.9913 696.6876 697.4993 698.9125 1.0000000 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 45 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 H -0.894521 0.471856 0.474243 -0.897413 0.478912 -0.942691 0.462718 0.475932 0.453115 -0.933609 0.470888 -0.900761 0.470387 -0.899685 0.472066 0.464863 -0.913988 0.503825 0.501001 -0.935343 0.471735 0.472225 -0.910299 0.462983 0.500009 -0.922281 0.456233 0.461267 -0.893813 0.470265 0.479652 -0.901673 0.472780 0.478210 -0.910825 0.460367 0.469710 -0.893382 0.480652 0.475482 -0.938354 0.478173 0.476711 0.471159 0.476762 0.474455 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 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 H 8.8945 0.5281 0.5258 8.8974 0.5211 8.9427 0.5373 0.5241 0.5469 8.9336 0.5291 8.9008 0.5296 8.8997 0.5279 0.5351 8.9140 0.4962 0.4990 8.9353 0.5283 0.5278 8.9103 0.5370 0.5000 8.9223 0.5438 0.5387 8.8938 0.5297 0.5203 8.9017 0.5272 0.5218 8.9108 0.5396 0.5303 8.8934 0.5193 0.5245 8.9384 0.5218 0.5233 0.5288 0.5232 0.5255 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 1.0000 -0.8945 0.4719 0.4742 -0.8974 0.4789 -0.9427 0.4627 0.4759 0.4531 -0.9336 0.4709 -0.9008 0.4704 -0.8997 0.4721 0.4649 -0.9140 0.5038 0.5010 -0.9353 0.4717 0.4722 -0.9103 0.4630 0.5000 -0.9223 0.4562 0.4613 -0.8938 0.4703 0.4797 -0.9017 0.4728 0.4782 -0.9108 0.4604 0.4697 -0.8934 0.4807 0.4755 -0.9384 0.4782 0.4767 0.4712 0.4768 0.4745 1.7056 0.8006 0.7993 1.7032 0.7953 1.6100 0.8072 0.7589 0.8160 1.6617 0.8018 1.6866 0.7643 1.6961 0.7613 0.8074 1.6663 0.7720 0.7772 1.6344 0.7996 0.8007 1.6350 0.7701 0.7758 1.6316 0.8050 0.8082 1.6981 0.7640 0.7891 1.6682 0.7616 0.7942 1.6410 0.7751 0.8026 1.7027 0.7891 0.7598 1.6583 0.7976 0.7985 0.8037 0.7578 0.8025 1.7056 0.8006 0.7993 1.7032 0.7953 1.6100 0.8072 0.7589 0.8160 1.6617 0.8018 1.6866 0.7643 1.6961 0.7613 0.8074 1.6663 0.7720 0.7772 1.6344 0.7996 0.8007 1.6350 0.7701 0.7758 1.6316 0.8050 0.8082 1.6981 0.7640 0.7891 1.6682 0.7616 0.7942 1.6410 0.7751 0.8026 1.7027 0.7891 0.7598 1.6583 0.7976 0.7985 0.8037 0.7578 0.8025 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.1478 0.1435 0.6171 0.7561 0.6503 0.1448 0.6297 0.1672 0.6106 0.7565 0.1418 0.1535 0.1812 0.6717 0.6992 0.1936 0.1365 0.1182 0.6480 0.1675 0.1472 0.7616 0.1119 0.7598 0.1429 0.1444 0.6062 0.6685 0.1381 0.5288 0.5479 0.5183 0.2385 0.2294 0.6716 0.6556 0.2575 0.1244 0.7710 0.7161 0.6945 0.1779 0.7625 0.6430 0.7615 0.6439 0.7690 0.6579 0.6408 0.7572 0.6401 0.6285 0 33 0 38 0 42 0 44 1 9 1 37 2 11 2 22 3 4 3 7 3 30 3 41 4 34 5 6 5 8 5 45 6 9 8 28 9 10 9 43 10 11 11 12 11 27 13 14 13 21 13 36 13 45 15 22 15 28 16 17 16 18 16 24 17 40 18 31 19 20 19 21 19 24 20 37 22 23 25 26 25 27 25 42 28 29 28 30 31 32 31 33 34 35 34 36 37 38 37 39 40 41 40 43 -0.021278696 -1144.677531183047 -1.16526 -0.08609 -1.25135 -1.13820 0.10723 -1.03097 2.28024 -1.10701 1.17324 2.00132 5.08695