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:2.14,-.0873,2.2865;-.87,.8571,1.5782;-2.6641,-5.2779,.3017;1.2666,-2.3797,1.2658;1.5632,-1.5473,1.7237;-3.0863,.6836,-1.0668;-2.9233,.4375,-.1272;1.6265,-3.1101,1.7795;-4.0424,.6557,-1.1785;-.0779,1.4367,1.5828;-.4357,2.3494,1.6506;-2.2996,-4.973,1.1385;-3.0611,-4.9426,1.7279;-2.3279,-.1125,1.4047;-2.9334,-.1466,2.152;4.8313,.2477,.2132;.6652,-.4575,-2.2475;-.2477,-.9359,-2.0986;.6063,.4459,-1.7708;2.4925,-1.7224,-1.0904;3.0842,-1.0188,-.7388;2.0674,-2.0873,-.2831;3.8752,.2938,.1138;3.6828,1.1631,-.3154;1.4201,-1.0057,-1.7775;-1.3685,-2.4738,.657;-1.7259,-3.3682,.8595;-.421,-2.482,.9207;-1.239,3.9262,1.3604;-.5165,4.5555,1.2772;-1.5059,3.7457,.4401;.5534,1.7661,-1.0168;.3877,1.5701,-.0593;-.2256,2.307,-1.2771;3.1675,2.6122,-1.0442;3.4639,2.545,-1.9576;2.2069,2.4247,-1.0829;-1.8229,3.0797,-1.2693;-2.3754,2.2663,-1.2403;-2.1194,3.5802,-2.0359;-1.5625,-1.5551,-1.8742;-2.1639,-.7976,-1.7323;2.7989,.1079,1.593;-1.4975,-1.9766,-.9836;1.4018,.5259,2.1118;-2.0396,-1.0422,1.2301; 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 1466.2213745145 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 2.379e-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 0.029 sec Total time needed 0.047 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:2.14,-.0873,2.2865;-.87,.8571,1.5782;-2.6641,-5.2779,.3017;1.2666,-2.3797,1.2658;1.5632,-1.5473,1.7237;-3.0863,.6836,-1.0668;-2.9233,.4375,-.1272;1.6265,-3.1101,1.7795;-4.0424,.6557,-1.1785;-.0779,1.4367,1.5828;-.4357,2.3494,1.6506;-2.2996,-4.973,1.1385;-3.0611,-4.9426,1.7279;-2.3279,-.1125,1.4047;-2.9334,-.1466,2.152;4.8313,.2477,.2132;.6652,-.4575,-2.2475;-.2477,-.9359,-2.0986;.6063,.4459,-1.7708;2.4925,-1.7224,-1.0904;3.0842,-1.0188,-.7388;2.0674,-2.0873,-.2831;3.8752,.2938,.1138;3.6828,1.1631,-.3154;1.4201,-1.0057,-1.7775;-1.3685,-2.4738,.657;-1.7259,-3.3682,.8595;-.421,-2.482,.9207;-1.239,3.9262,1.3604;-.5165,4.5555,1.2772;-1.5059,3.7457,.4401;.5534,1.7661,-1.0168;.3877,1.5701,-.0593;-.2256,2.307,-1.2771;3.1675,2.6122,-1.0442;3.4639,2.545,-1.9576;2.2069,2.4247,-1.0829;-1.8229,3.0797,-1.2693;-2.3754,2.2663,-1.2403;-2.1194,3.5802,-2.0359;-1.5625,-1.5551,-1.8742;-2.1639,-.7976,-1.7323;2.7989,.1079,1.593;-1.4975,-1.9766,-.9836;1.4018,.5259,2.1118;-2.0396,-1.0422,1.2301; 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 3241 GEPOL Volume 1711.2198 GEPOL Surface-area 1313.5830 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.7s) Overall time for CPCM initialization 0.7s -1144.80275843 1466.22137451 -2611.02413294 -4483.56435004 1872.54021710 -0.15866767 -2282.24402442 1137.44126599 2.00647198 74.999994336776 74.999994336776 149.999988673552 -75.202069231378 -6.722819463452 -81.924888694830 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 -531.2128 -530.6010 -530.5403 -530.5140 -530.5122 -530.4600 -530.4506 -530.3891 -530.3035 -530.2722 -530.2318 -530.2156 -530.1841 -530.1748 -529.9677 -31.7156 -30.8137 -30.6990 -30.6469 -30.5695 -30.4251 -30.4055 -30.2771 -30.2201 -30.0969 -29.9963 -29.9612 -29.7956 -29.6616 -29.5925 -17.0057 -16.9882 -16.5966 -16.4769 -16.3318 -16.2506 -16.2421 -16.1914 -16.1317 -16.1259 -16.0808 -15.9849 -15.9731 -15.9347 -15.9223 -15.7756 -13.8163 -13.6508 -13.5317 -13.2583 -13.0546 -12.7209 -12.6100 -12.5661 -12.4669 -12.3526 -12.2042 -11.9481 -11.7434 -11.7156 -11.3213 -10.5290 -10.4224 -10.3841 -10.3458 -10.3178 -10.3072 -10.2857 -10.2649 -10.1891 -10.1730 -10.1088 -10.0772 -9.9836 -9.9124 2.5358 3.4704 3.5567 4.0883 4.2623 4.5049 4.9172 5.1505 5.3383 5.5483 6.1383 6.2269 6.5626 7.1483 7.2841 7.6655 8.0980 8.2803 8.4984 8.9153 9.0661 9.1088 9.2755 9.3902 9.4755 9.5371 9.7825 10.0467 10.1445 10.4840 10.5578 20.6249 21.0131 21.5850 22.2750 22.4376 22.5533 23.0622 23.2099 23.2187 23.4474 23.6167 23.7854 24.1673 24.2292 24.4512 24.6718 24.8427 25.0889 25.2469 25.5362 25.6512 25.8174 26.1368 26.3104 26.4738 26.5396 26.9834 27.0374 27.1168 27.3597 27.3868 27.5125 27.7702 28.1221 28.2981 28.6422 29.0806 29.2831 29.7645 30.0778 30.1539 30.4267 30.7723 30.9408 31.1578 31.2815 31.3159 31.5776 31.6688 31.7492 32.0824 32.2816 32.3215 32.4749 32.5443 32.8757 33.0316 33.3615 33.4079 33.7260 34.0853 34.1717 34.5106 34.8576 35.2471 35.7083 36.2216 36.5682 37.7886 38.2400 38.4332 38.5372 38.9300 39.8618 39.9162 40.7225 46.6505 46.8303 47.0505 47.1083 47.2766 47.7096 47.7588 47.8726 47.9754 48.0063 48.0395 48.0934 48.1661 48.2152 48.2292 48.2632 48.2869 48.3417 48.3484 48.3694 48.3828 48.4393 48.4638 48.4836 48.5203 48.5578 48.6070 48.6610 48.6739 48.7171 48.7847 48.8539 48.9016 48.9694 48.9862 49.0908 49.3862 49.8253 50.0224 50.1735 50.3171 51.0836 51.3916 51.7005 51.7767 52.2542 52.9351 53.0278 53.1336 53.3892 53.5658 53.9943 54.1231 54.4398 54.6792 54.7990 55.1547 55.2103 55.5753 65.0761 67.6332 68.1207 68.6794 68.8779 69.3225 69.5864 69.7693 69.9390 70.3180 70.3689 70.6077 71.6528 72.4427 72.7268 73.0540 73.5624 73.7127 74.2534 74.3655 74.5010 74.8224 74.9900 75.2287 75.3577 75.5930 75.7188 75.9792 76.4220 79.0329 79.2784 687.1333 688.0168 688.3368 689.4541 691.0342 692.3280 693.4247 694.5307 695.0993 695.2351 695.4221 696.6298 697.0171 697.2538 698.6791 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 -0.941056 0.469501 0.473466 -0.897987 0.473518 -0.891422 0.478687 0.472910 0.473758 -0.932685 0.462947 -0.866670 0.473719 -0.894841 0.475510 0.471452 -0.920581 0.501586 0.506515 -0.937521 0.469284 0.467603 -0.897196 0.471595 0.502008 -0.939473 0.472538 0.476327 -0.903902 0.462019 0.461144 -0.930256 0.474974 0.475870 -0.907387 0.462918 0.471011 -0.894857 0.476309 0.473488 -0.934779 0.463488 0.457436 0.471950 0.462806 0.484274 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 8.9411 0.5305 0.5265 8.8980 0.5265 8.8914 0.5213 0.5271 0.5262 8.9327 0.5371 8.8667 0.5263 8.8948 0.5245 0.5285 8.9206 0.4984 0.4935 8.9375 0.5307 0.5324 8.8972 0.5284 0.4980 8.9395 0.5275 0.5237 8.9039 0.5380 0.5389 8.9303 0.5250 0.5241 8.9074 0.5371 0.5290 8.8949 0.5237 0.5265 8.9348 0.5365 0.5426 0.5280 0.5372 0.5157 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 -0.9411 0.4695 0.4735 -0.8980 0.4735 -0.8914 0.4787 0.4729 0.4738 -0.9327 0.4629 -0.8667 0.4737 -0.8948 0.4755 0.4715 -0.9206 0.5016 0.5065 -0.9375 0.4693 0.4676 -0.8972 0.4716 0.5020 -0.9395 0.4725 0.4763 -0.9039 0.4620 0.4611 -0.9303 0.4750 0.4759 -0.9074 0.4629 0.4710 -0.8949 0.4763 0.4735 -0.9348 0.4635 0.4574 0.4720 0.4628 0.4843 1.6100 0.8013 0.7600 1.6978 0.8026 1.7039 0.7905 0.7611 0.7609 1.6592 0.8113 1.6893 0.7599 1.7035 0.7596 0.7627 1.6541 0.7753 0.7697 1.6322 0.8040 0.8053 1.6925 0.8033 0.7741 1.6577 0.8032 0.7944 1.6404 0.7709 0.8075 1.6770 0.7996 0.7979 1.6439 0.7703 0.7971 1.6961 0.7937 0.7617 1.6338 0.8065 0.8129 0.8028 0.8059 0.7858 1.6100 0.8013 0.7600 1.6978 0.8026 1.7039 0.7905 0.7611 0.7609 1.6592 0.8113 1.6893 0.7599 1.7035 0.7596 0.7627 1.6541 0.7753 0.7697 1.6322 0.8040 0.8053 1.6925 0.8033 0.7741 1.6577 0.8032 0.7944 1.6404 0.7709 0.8075 1.6770 0.7996 0.7979 1.6439 0.7703 0.7971 1.6961 0.7937 0.7617 1.6338 0.8065 0.8129 0.8028 0.8059 0.7858 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.1885 0.6881 0.6891 0.6595 0.1392 0.7613 0.6105 0.7593 0.1418 0.1445 0.6404 0.7597 0.1440 0.1231 0.1454 0.6588 0.1696 0.1159 0.1500 0.7613 0.1550 0.7572 0.6236 0.7607 0.5206 0.5536 0.5158 0.2535 0.2112 0.6598 0.6621 0.2581 0.1423 0.6285 0.1227 0.1726 0.6458 0.6462 0.1537 0.1571 0.7729 0.6912 0.1136 0.6252 0.6515 0.1253 0.1431 0.7712 0.6718 0.6461 0.7593 0.6829 0.6466 0 4 0 42 0 44 1 9 1 13 2 11 3 4 3 7 3 21 3 27 5 6 5 8 5 38 5 41 6 13 9 10 9 32 9 44 10 28 11 12 11 26 13 14 13 45 15 22 16 17 16 18 16 24 17 40 18 31 19 20 19 21 19 24 20 22 22 23 22 42 23 34 25 26 25 27 25 43 25 45 28 29 28 30 30 37 31 32 31 33 31 36 33 37 34 35 34 36 37 38 37 39 40 41 40 43 -0.020553937 -1144.675246074700 -2.82305 -0.38707 -3.21012 -0.02552 -0.49297 -0.51849 0.40329 -0.70569 -0.30239 3.26575 8.30089 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:2.1402,-.0881,2.2863;-.8699,.8578,1.5776;-2.6689,-5.2759,.3025;1.2671,-2.3807,1.265;1.564,-1.5485,1.7228;-3.0853,.6841,-1.067;-2.9224,.4374,-.1275;1.6281,-3.1112,1.7779;-4.0412,.6545,-1.1795;-.0775,1.4369,1.5825;-.4346,2.3497,1.6508;-2.3006,-4.9756,1.1398;-3.0609,-4.9332,1.729;-2.3272,-.1135,1.4039;-2.9326,-.1492,2.1513;4.8313,.2495,.2131;.6643,-.4569,-2.2468;-.2486,-.9358,-2.1001;.6041,.446,-1.7691;2.4926,-1.7217,-1.0907;3.0834,-1.0173,-.7392;2.0698,-2.0885,-.2828;3.8751,.2944,.1141;3.6818,1.1639,-.3147;1.4192,-1.0049,-1.7766;-1.3676,-2.475,.6565;-1.7265,-3.3684,.8595;-.4205,-2.4836,.9211;-1.2383,3.9259,1.361;-.5151,4.5544,1.2728;-1.5114,3.7433,.4431;.5537,1.767,-1.0167;.3876,1.5691,-.0598;-.226,2.3072,-1.2763;3.1681,2.6131,-1.0439;3.4616,2.5446,-1.9579;2.2075,2.4254,-1.0792;-1.8237,3.0806,-1.2678;-2.3735,2.2653,-1.2451;-2.1164,3.5817,-2.0355;-1.5627,-1.5557,-1.8738;-2.1656,-.7995,-1.7313;2.7984,.1094,1.5929;-1.4958,-1.9769,-.9831;1.4015,.5246,2.1126;-2.0385,-1.0431,1.2284; 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 1466.2140909563 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 2.380e-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 0.017 sec Total time needed 0.035 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:2.1402,-.0881,2.2863;-.8699,.8578,1.5776;-2.6689,-5.2759,.3025;1.2671,-2.3807,1.265;1.564,-1.5485,1.7228;-3.0853,.6841,-1.067;-2.9224,.4374,-.1275;1.6281,-3.1112,1.7779;-4.0412,.6545,-1.1795;-.0775,1.4369,1.5825;-.4346,2.3497,1.6508;-2.3006,-4.9756,1.1398;-3.0609,-4.9332,1.729;-2.3272,-.1135,1.4039;-2.9326,-.1492,2.1513;4.8313,.2495,.2131;.6643,-.4569,-2.2468;-.2486,-.9358,-2.1001;.6041,.446,-1.7691;2.4926,-1.7217,-1.0907;3.0834,-1.0173,-.7392;2.0698,-2.0885,-.2828;3.8751,.2944,.1141;3.6818,1.1639,-.3147;1.4192,-1.0049,-1.7766;-1.3676,-2.475,.6565;-1.7265,-3.3684,.8595;-.4205,-2.4836,.9211;-1.2383,3.9259,1.361;-.5151,4.5544,1.2728;-1.5114,3.7433,.4431;.5537,1.767,-1.0167;.3876,1.5691,-.0598;-.226,2.3072,-1.2763;3.1681,2.6131,-1.0439;3.4616,2.5446,-1.9579;2.2075,2.4254,-1.0792;-1.8237,3.0806,-1.2678;-2.3735,2.2653,-1.2451;-2.1164,3.5817,-2.0355;-1.5627,-1.5557,-1.8738;-2.1656,-.7995,-1.7313;2.7984,.1094,1.5929;-1.4958,-1.9769,-.9831;1.4015,.5246,2.1126;-2.0385,-1.0431,1.2284; 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 3244 GEPOL Volume 1711.2286 GEPOL Surface-area 1313.5527 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.6s) Overall time for CPCM initialization 0.7s -1144.80276602 1466.21409096 -2611.01685698 -4483.52831008 1872.51145310 -0.15884253 -2282.24422910 1137.44146308 2.00647181 74.999992426225 74.999992426225 149.999984852450 -75.202129669581 -6.722816910571 -81.924946580152 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 -531.2116 -530.5984 -530.5397 -530.5159 -530.5108 -530.4594 -530.4509 -530.3894 -530.3024 -530.2729 -530.2326 -530.2148 -530.1882 -530.1744 -529.9675 -31.7149 -30.8138 -30.6998 -30.6476 -30.5692 -30.4254 -30.4058 -30.2771 -30.2182 -30.0979 -29.9962 -29.9615 -29.7964 -29.6634 -29.5934 -17.0071 -16.9865 -16.5951 -16.4762 -16.3326 -16.2510 -16.2418 -16.1949 -16.1324 -16.1254 -16.0830 -15.9846 -15.9731 -15.9359 -15.9225 -15.7761 -13.8154 -13.6481 -13.5325 -13.2580 -13.0537 -12.7206 -12.6091 -12.5678 -12.4681 -12.3533 -12.2020 -11.9499 -11.7432 -11.7177 -11.3223 -10.5306 -10.4211 -10.3837 -10.3452 -10.3198 -10.3064 -10.2858 -10.2637 -10.1896 -10.1726 -10.1096 -10.0791 -9.9825 -9.9127 2.5354 3.4705 3.5560 4.0888 4.2623 4.5051 4.9182 5.1499 5.3391 5.5475 6.1402 6.2265 6.5626 7.1472 7.2819 7.6670 8.0994 8.2804 8.4964 8.9130 9.0670 9.1117 9.2771 9.3883 9.4758 9.5368 9.7834 10.0416 10.1431 10.4818 10.5589 20.6241 21.0157 21.5886 22.2754 22.4380 22.5507 23.0605 23.2094 23.2283 23.4455 23.6187 23.7831 24.1672 24.2307 24.4492 24.6710 24.8390 25.0890 25.2475 25.5316 25.6519 25.8181 26.1365 26.3090 26.4751 26.5382 26.9783 27.0354 27.1109 27.3598 27.3841 27.5117 27.7698 28.1250 28.3028 28.6463 29.0886 29.2835 29.7694 30.0796 30.1548 30.4254 30.7702 30.9424 31.1582 31.2791 31.3225 31.5825 31.6680 31.7461 32.0843 32.2808 32.3231 32.4612 32.5498 32.8819 33.0295 33.3591 33.4109 33.7285 34.0821 34.1749 34.5108 34.8565 35.2488 35.7197 36.2209 36.5678 37.7885 38.2435 38.4398 38.5403 38.9328 39.8634 39.9142 40.7282 46.6488 46.8310 47.0515 47.1108 47.2751 47.7077 47.7576 47.8714 47.9741 48.0043 48.0407 48.0923 48.1657 48.2155 48.2297 48.2628 48.2866 48.3400 48.3474 48.3728 48.3813 48.4394 48.4627 48.4839 48.5214 48.5579 48.6065 48.6602 48.6716 48.7165 48.7878 48.8540 48.9074 48.9674 48.9862 49.0927 49.3849 49.8239 50.0248 50.1743 50.3175 51.0838 51.3882 51.6999 51.7772 52.2481 52.9357 53.0304 53.1337 53.3892 53.5641 53.9940 54.1213 54.4371 54.6746 54.7978 55.1532 55.2106 55.5719 65.0711 67.6141 68.1177 68.6792 68.8794 69.3253 69.5872 69.7778 69.9382 70.3175 70.3653 70.6059 71.6540 72.4506 72.7123 73.0541 73.5760 73.7293 74.2610 74.3617 74.5057 74.8242 74.9953 75.2190 75.3601 75.5874 75.7174 75.9633 76.4122 79.0339 79.2738 687.1333 688.0198 688.3381 689.4559 691.0345 692.3252 693.4275 694.5330 695.1016 695.2340 695.4193 696.6277 697.0177 697.2538 698.6796 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 -0.941029 0.469470 0.473473 -0.897929 0.473520 -0.891432 0.478696 0.472923 0.473764 -0.932694 0.462967 -0.866694 0.473615 -0.894848 0.475477 0.471447 -0.920606 0.501627 0.506470 -0.937514 0.469279 0.467577 -0.897230 0.471596 0.501988 -0.939306 0.472402 0.476451 -0.903922 0.462067 0.461167 -0.930165 0.475018 0.475798 -0.907365 0.462934 0.471030 -0.894882 0.476377 0.473444 -0.934846 0.463431 0.457424 0.472006 0.462759 0.484264 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 8.9410 0.5305 0.5265 8.8979 0.5265 8.8914 0.5213 0.5271 0.5262 8.9327 0.5370 8.8667 0.5264 8.8948 0.5245 0.5286 8.9206 0.4984 0.4935 8.9375 0.5307 0.5324 8.8972 0.5284 0.4980 8.9393 0.5276 0.5235 8.9039 0.5379 0.5388 8.9302 0.5250 0.5242 8.9074 0.5371 0.5290 8.8949 0.5236 0.5266 8.9348 0.5366 0.5426 0.5280 0.5372 0.5157 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 -0.9410 0.4695 0.4735 -0.8979 0.4735 -0.8914 0.4787 0.4729 0.4738 -0.9327 0.4630 -0.8667 0.4736 -0.8948 0.4755 0.4714 -0.9206 0.5016 0.5065 -0.9375 0.4693 0.4676 -0.8972 0.4716 0.5020 -0.9393 0.4724 0.4765 -0.9039 0.4621 0.4612 -0.9302 0.4750 0.4758 -0.9074 0.4629 0.4710 -0.8949 0.4764 0.4734 -0.9348 0.4634 0.4574 0.4720 0.4628 0.4843 1.6100 0.8014 0.7600 1.6979 0.8026 1.7038 0.7905 0.7611 0.7609 1.6592 0.8113 1.6892 0.7600 1.7035 0.7597 0.7627 1.6540 0.7753 0.7697 1.6322 0.8040 0.8053 1.6925 0.8033 0.7741 1.6578 0.8034 0.7943 1.6404 0.7709 0.8076 1.6772 0.7995 0.7980 1.6440 0.7703 0.7971 1.6961 0.7936 0.7617 1.6337 0.8066 0.8129 0.8027 0.8060 0.7858 1.6100 0.8014 0.7600 1.6979 0.8026 1.7038 0.7905 0.7611 0.7609 1.6592 0.8113 1.6892 0.7600 1.7035 0.7597 0.7627 1.6540 0.7753 0.7697 1.6322 0.8040 0.8053 1.6925 0.8033 0.7741 1.6578 0.8034 0.7943 1.6404 0.7709 0.8076 1.6772 0.7995 0.7980 1.6440 0.7703 0.7971 1.6961 0.7936 0.7617 1.6337 0.8066 0.8129 0.8027 0.8060 0.7858 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.1884 0.6881 0.6893 0.6596 0.1391 0.7613 0.6106 0.7593 0.1418 0.1446 0.6403 0.7597 0.1440 0.1231 0.1454 0.6587 0.1697 0.1159 0.1501 0.7614 0.1549 0.7572 0.6235 0.7607 0.5206 0.5535 0.5159 0.2534 0.2114 0.6598 0.6622 0.2580 0.1423 0.6284 0.1228 0.1727 0.6461 0.6460 0.1537 0.1571 0.7728 0.6912 0.1136 0.6251 0.6516 0.1253 0.1432 0.7712 0.6718 0.6460 0.7593 0.6829 0.6465 0 4 0 42 0 44 1 9 1 13 2 11 3 4 3 7 3 21 3 27 5 6 5 8 5 38 5 41 6 13 9 10 9 32 9 44 10 28 11 12 11 26 13 14 13 45 15 22 16 17 16 18 16 24 17 40 18 31 19 20 19 21 19 24 20 22 22 23 22 42 23 34 25 26 25 27 25 43 25 45 28 29 28 30 30 37 31 32 31 33 31 36 33 37 34 35 34 36 37 38 37 39 40 41 40 43 -0.020556452 -1144.675250057247 -2.82921 -0.38657 -3.21579 -0.01994 -0.49142 -0.51136 0.39709 -0.70592 -0.30883 3.27080 8.31371 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:2.1402,-.0881,2.2863;-.8699,.8578,1.5776;-2.6689,-5.2759,.3025;1.2671,-2.3807,1.265;1.564,-1.5485,1.7228;-3.0853,.6841,-1.067;-2.9224,.4374,-.1275;1.6281,-3.1112,1.7779;-4.0412,.6545,-1.1795;-.0775,1.4369,1.5825;-.4346,2.3497,1.6508;-2.3006,-4.9756,1.1398;-3.0609,-4.9332,1.729;-2.3272,-.1135,1.4039;-2.9326,-.1492,2.1513;4.8313,.2495,.2131;.6643,-.4569,-2.2468;-.2486,-.9358,-2.1001;.6041,.446,-1.7691;2.4926,-1.7217,-1.0907;3.0834,-1.0173,-.7392;2.0698,-2.0885,-.2828;3.8751,.2944,.1141;3.6818,1.1639,-.3147;1.4192,-1.0049,-1.7766;-1.3676,-2.475,.6565;-1.7265,-3.3684,.8595;-.4205,-2.4836,.9211;-1.2383,3.9259,1.361;-.5151,4.5544,1.2728;-1.5114,3.7433,.4431;.5537,1.767,-1.0167;.3876,1.5691,-.0598;-.226,2.3072,-1.2763;3.1681,2.6131,-1.0439;3.4616,2.5446,-1.9579;2.2075,2.4254,-1.0792;-1.8237,3.0806,-1.2678;-2.3735,2.2653,-1.2451;-2.1164,3.5817,-2.0355;-1.5627,-1.5557,-1.8738;-2.1656,-.7995,-1.7313;2.7984,.1094,1.5929;-1.4958,-1.9769,-.9831;1.4015,.5246,2.1126;-2.0385,-1.0431,1.2284; 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 1466.2140909563 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 2.380e-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 0.027 sec Total time needed 0.045 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:2.1402,-.0881,2.2863;-.8699,.8578,1.5776;-2.6689,-5.2759,.3025;1.2671,-2.3807,1.265;1.564,-1.5485,1.7228;-3.0853,.6841,-1.067;-2.9224,.4374,-.1275;1.6281,-3.1112,1.7779;-4.0412,.6545,-1.1795;-.0775,1.4369,1.5825;-.4346,2.3497,1.6508;-2.3006,-4.9756,1.1398;-3.0609,-4.9332,1.729;-2.3272,-.1135,1.4039;-2.9326,-.1492,2.1513;4.8313,.2495,.2131;.6643,-.4569,-2.2468;-.2486,-.9358,-2.1001;.6041,.446,-1.7691;2.4926,-1.7217,-1.0907;3.0834,-1.0173,-.7392;2.0698,-2.0885,-.2828;3.8751,.2944,.1141;3.6818,1.1639,-.3147;1.4192,-1.0049,-1.7766;-1.3676,-2.475,.6565;-1.7265,-3.3684,.8595;-.4205,-2.4836,.9211;-1.2383,3.9259,1.361;-.5151,4.5544,1.2728;-1.5114,3.7433,.4431;.5537,1.767,-1.0167;.3876,1.5691,-.0598;-.226,2.3072,-1.2763;3.1681,2.6131,-1.0439;3.4616,2.5446,-1.9579;2.2075,2.4254,-1.0792;-1.8237,3.0806,-1.2678;-2.3735,2.2653,-1.2451;-2.1164,3.5817,-2.0355;-1.5627,-1.5557,-1.8738;-2.1656,-.7995,-1.7313;2.7984,.1094,1.5929;-1.4958,-1.9769,-.9831;1.4015,.5246,2.1126;-2.0385,-1.0431,1.2284; 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 3244 GEPOL Volume 1711.2286 GEPOL Surface-area 1313.5527 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.6s) Overall time for CPCM initialization 0.7s -1144.80276776 1466.21409096 -2611.01685872 -4483.52843717 1872.51157845 -0.15884229 -2282.24432767 1137.44155991 2.00647172 74.999992425608 74.999992425608 149.999984851216 -75.202132354359 -6.722817187267 -81.924949541626 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 -531.2119 -530.5995 -530.5396 -530.5153 -530.5119 -530.4605 -530.4512 -530.3894 -530.3026 -530.2728 -530.2315 -530.2161 -530.1857 -530.1736 -529.9671 -31.7150 -30.8139 -30.6998 -30.6475 -30.5694 -30.4254 -30.4060 -30.2770 -30.2186 -30.0977 -29.9963 -29.9614 -29.7962 -29.6630 -29.5932 -17.0071 -16.9866 -16.5951 -16.4763 -16.3325 -16.2510 -16.2418 -16.1951 -16.1323 -16.1253 -16.0828 -15.9845 -15.9732 -15.9362 -15.9225 -15.7759 -13.8153 -13.6479 -13.5325 -13.2580 -13.0537 -12.7206 -12.6091 -12.5678 -12.4682 -12.3533 -12.2022 -11.9497 -11.7433 -11.7176 -11.3222 -10.5305 -10.4212 -10.3837 -10.3452 -10.3199 -10.3065 -10.2858 -10.2637 -10.1895 -10.1726 -10.1093 -10.0787 -9.9827 -9.9126 2.5354 3.4704 3.5562 4.0888 4.2623 4.5050 4.9183 5.1497 5.3391 5.5475 6.1402 6.2265 6.5626 7.1473 7.2819 7.6669 8.0994 8.2805 8.4964 8.9132 9.0672 9.1117 9.2772 9.3885 9.4759 9.5368 9.7835 10.0418 10.1432 10.4818 10.5589 20.6241 21.0158 21.5886 22.2755 22.4380 22.5506 23.0606 23.2094 23.2284 23.4455 23.6187 23.7832 24.1672 24.2307 24.4492 24.6709 24.8390 25.0890 25.2476 25.5314 25.6521 25.8182 26.1366 26.3090 26.4752 26.5383 26.9782 27.0354 27.1108 27.3599 27.3841 27.5118 27.7699 28.1251 28.3029 28.6462 29.0885 29.2835 29.7694 30.0796 30.1548 30.4255 30.7701 30.9425 31.1581 31.2790 31.3225 31.5826 31.6679 31.7459 32.0844 32.2807 32.3231 32.4612 32.5498 32.8820 33.0297 33.3592 33.4109 33.7286 34.0820 34.1748 34.5107 34.8564 35.2489 35.7197 36.2211 36.5680 37.7885 38.2437 38.4399 38.5403 38.9328 39.8635 39.9142 40.7284 46.6489 46.8308 47.0514 47.1108 47.2752 47.7076 47.7576 47.8715 47.9741 48.0042 48.0406 48.0922 48.1657 48.2154 48.2298 48.2628 48.2866 48.3400 48.3474 48.3727 48.3814 48.4394 48.4627 48.4839 48.5215 48.5577 48.6065 48.6604 48.6720 48.7167 48.7877 48.8541 48.9075 48.9676 48.9863 49.0925 49.3850 49.8240 50.0248 50.1743 50.3175 51.0838 51.3881 51.7000 51.7771 52.2482 52.9357 53.0303 53.1339 53.3894 53.5641 53.9940 54.1214 54.4372 54.6746 54.7978 55.1533 55.2106 55.5717 65.0710 67.6136 68.1179 68.6791 68.8794 69.3253 69.5872 69.7776 69.9383 70.3175 70.3654 70.6060 71.6540 72.4505 72.7128 73.0539 73.5759 73.7294 74.2611 74.3616 74.5057 74.8241 74.9954 75.2192 75.3602 75.5876 75.7174 75.9636 76.4126 79.0339 79.2738 687.1331 688.0193 688.3382 689.4555 691.0344 692.3250 693.4269 694.5329 695.1019 695.2339 695.4199 696.6279 697.0182 697.2545 698.6795 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 -0.941023 0.469465 0.473464 -0.897936 0.473521 -0.891429 0.478698 0.472928 0.473765 -0.932677 0.462969 -0.866707 0.473635 -0.894875 0.475480 0.471446 -0.920613 0.501637 0.506466 -0.937510 0.469276 0.467577 -0.897235 0.471594 0.501982 -0.939264 0.472396 0.476440 -0.903936 0.462060 0.461194 -0.930159 0.475014 0.475800 -0.907347 0.462928 0.471028 -0.894898 0.476380 0.473453 -0.934859 0.463430 0.457418 0.472001 0.462756 0.484267 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 8.9410 0.5305 0.5265 8.8979 0.5265 8.8914 0.5213 0.5271 0.5262 8.9327 0.5370 8.8667 0.5264 8.8949 0.5245 0.5286 8.9206 0.4984 0.4935 8.9375 0.5307 0.5324 8.8972 0.5284 0.4980 8.9393 0.5276 0.5236 8.9039 0.5379 0.5388 8.9302 0.5250 0.5242 8.9073 0.5371 0.5290 8.8949 0.5236 0.5265 8.9349 0.5366 0.5426 0.5280 0.5372 0.5157 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 -0.9410 0.4695 0.4735 -0.8979 0.4735 -0.8914 0.4787 0.4729 0.4738 -0.9327 0.4630 -0.8667 0.4736 -0.8949 0.4755 0.4714 -0.9206 0.5016 0.5065 -0.9375 0.4693 0.4676 -0.8972 0.4716 0.5020 -0.9393 0.4724 0.4764 -0.9039 0.4621 0.4612 -0.9302 0.4750 0.4758 -0.9073 0.4629 0.4710 -0.8949 0.4764 0.4735 -0.9349 0.4634 0.4574 0.4720 0.4628 0.4843 1.6100 0.8014 0.7600 1.6979 0.8026 1.7039 0.7905 0.7611 0.7609 1.6592 0.8113 1.6892 0.7600 1.7034 0.7597 0.7627 1.6540 0.7753 0.7697 1.6322 0.8040 0.8053 1.6924 0.8033 0.7741 1.6579 0.8034 0.7943 1.6404 0.7709 0.8075 1.6772 0.7995 0.7980 1.6440 0.7703 0.7971 1.6961 0.7936 0.7617 1.6337 0.8066 0.8129 0.8027 0.8060 0.7858 1.6100 0.8014 0.7600 1.6979 0.8026 1.7039 0.7905 0.7611 0.7609 1.6592 0.8113 1.6892 0.7600 1.7034 0.7597 0.7627 1.6540 0.7753 0.7697 1.6322 0.8040 0.8053 1.6924 0.8033 0.7741 1.6579 0.8034 0.7943 1.6404 0.7709 0.8075 1.6772 0.7995 0.7980 1.6440 0.7703 0.7971 1.6961 0.7936 0.7617 1.6337 0.8066 0.8129 0.8027 0.8060 0.7858 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.1884 0.6881 0.6893 0.6597 0.1391 0.7613 0.6106 0.7593 0.1418 0.1446 0.6403 0.7597 0.1440 0.1232 0.1454 0.6587 0.1697 0.1159 0.1501 0.7614 0.1549 0.7572 0.6235 0.7607 0.5206 0.5534 0.5159 0.2534 0.2114 0.6598 0.6622 0.2580 0.1423 0.6284 0.1228 0.1727 0.6461 0.6461 0.1537 0.1571 0.7728 0.6912 0.1136 0.6251 0.6516 0.1253 0.1432 0.7712 0.6718 0.6460 0.7593 0.6829 0.6465 0 4 0 42 0 44 1 9 1 13 2 11 3 4 3 7 3 21 3 27 5 6 5 8 5 38 5 41 6 13 9 10 9 32 9 44 10 28 11 12 11 26 13 14 13 45 15 22 16 17 16 18 16 24 17 40 18 31 19 20 19 21 19 24 20 22 22 23 22 42 23 34 25 26 25 27 25 43 25 45 28 29 28 30 30 37 31 32 31 33 31 36 33 37 34 35 34 36 37 38 37 39 40 41 40 43 -0.020556452 -1144.675251792582 -2.82921 -0.38674 -3.21595 -0.01994 -0.49143 -0.51137 0.39709 -0.70579 -0.30870 3.27095 8.31410