Orca 5.0.4 RELEASE 1 2 8s4p1d 4s 4s2p1d 2s 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 O H H O H O H H H O H O H O H H O H H O H H O H H O H H O H H O H H O H H O H H O H H H H 1 2 2 1 2 1 2 2 2 1 2 1 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 2 2 239.99100000000004 AuxInfo=1/0/N:1;10;12;4;6;14;17;20;23;26;29;32;35;38;41/rA:45nOHHOHOHHHOHOHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHHH/rB:;;;s4;;s6;s4;s6;s2;s10;s3;s12;;s14;s14;;s17;s17;;s20;s20;;s23;s23;;s26;s26;;s29;s29;;s32;s32;;s35;s35;;s38;s38;;s41;s1;s41;s1;/rC:.3208,-1.2887,-1.4313;-2.2909,-2.5608,-.7609;1.2203,2.4685,1.3646;-.7585,1.1011,-2.1355;-1.3139,1.4042,-1.3925;3.8101,.5613,-1.7949;3.093,1.2121,-1.8998;.0801,1.5948,-2.0251;3.4397,-.2816,-2.1361;-1.5102,-3.128,-.5872;-1.3243,-3.0104,.3622;2.029,2.8134,.9404;2.6654,2.0816,1.0293;-2.1703,2.0218,.1002;-2.8615,1.4081,.437;-2.5554,2.9035,.1414;-2.1852,-.3802,3.164;-1.542,.3193,2.958;-1.7388,-1.2003,2.8777;-.2258,1.4811,2.0068;.2048,.6666,1.6636;-.886,1.7257,1.3272;-3.5194,-1.3456,-1.1894;-2.9659,-.742,-1.6973;-3.6724,-.8756,-.3449;1.0746,-.7657,1.1124;2.0097,-.4754,1.1096;.837,-.9057,.167;1.6527,2.4143,-1.716;1.749,3.2585,-2.1685;1.7376,2.6176,-.7521;3.5439,.4236,.8702;3.7179,.4282,-.1046;4.377,.1852,1.2898;-3.8294,.1297,1.1106;-3.2891,-.1025,1.9095;-4.7093,.3613,1.4392;2.6802,-1.7857,-2.6693;1.7957,-1.6525,-2.2666;2.5355,-1.6857,-3.616;-.7577,-2.5355,2.117;.0229,-2.0002,1.8664;-.3531,-1.974,-1.2145;-.4246,-3.2354,2.6884;-.1586,-.4719,-1.7085; Method DFT(GTOs) Exchange PBE PBE kappa parameter XKappa 1.024500 XMuePBE 0.123457 Correlation PBE PBE beta parameter CBetaPBE 0.030000 LDAOpt PW91-LDA PostSCFGGA off Hybrid DFT is turned on ScalHFX 0.420000 ScalDFX 0.580000 ScalDFC 1.000000 ScalLDAC 1.000000 Perturbative correction 0.000000 Density functional embedding theory OFF RI-approximation to the Coulomb term is turned on functions 1065 RIJ-ON(X) (HFX calculated with O(N)) on functions 1065 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 150 Dim 285 ENuc 1451.6438681007 Eh CNVDIIS on DIISMaxIt 12 DIISStart 0.200000 DIISMaxEq 5 DIISBfac 1.050 DIISMaxC 10.000 CNVTRAH auto Auto Start mean grad. ratio tolernc. 1.125000 Auto Start start iteration 1 Auto Start num. interpolation iter. 10 iterations 16 iterations Maxiter - #DIIS iter Number of Davidson start vectors 2 Converg. threshold I (grad. norm) 1.000e-04 Converg. threshold II (energy diff.) 1.000e-05 Micro threshold 0.100 Minimum threshold for Micro iter. 0.010 NR start threshold (gradient norm) 0.001 Initial trust radius 0.400 Minimum AH scaling param. (alpha) 1.000 Maximum AH scaling param. (alpha) 1000.000 Orbital update algorithm Taylor David. guess on Maximum white noise 0.010 Quad. conv. algorithm NR COSX micro iterations for RIJONX calc off CNVSOSCF off CNVShift on LevelShift 0.2500 ShiftErr 0.0010 CNVZerner off CNVDamp on DampFac 0.7000 DampMax 0.9800 DampMin 0.0000 DampErr 0.1000 CNVRico off MaxIter 125 SCFMode Direct Integral package SHARK and LIBINT hybrid scheme DirectResetFreq 20 Thresh 1.000e-09 Eh TCut 1.000e-10 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-05 Eh 1-El. energy change 1.000e-02 Eh TolErr 5.000e-04 Smallest eigenvalue 3.139e-02 Time for diagonalization 0.016 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.014 sec Total time needed 0.030 sec 0 1 pbeh-3c DEFGRID2 loosescf smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 cpcm smd true smdsolvent "WATER" 239.99100000000004 AuxInfo=1/0/N:1;10;12;4;6;14;17;20;23;26;29;32;35;38;41/rA:45nOHHOHOHHHOHOHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHHH/rB:;;;s4;;s6;s4;s6;s2;s10;s3;s12;;s14;s14;;s17;s17;;s20;s20;;s23;s23;;s26;s26;;s29;s29;;s32;s32;;s35;s35;;s38;s38;;s41;s1;s41;s1;/rC:.3208,-1.2887,-1.4313;-2.2909,-2.5608,-.7609;1.2203,2.4685,1.3646;-.7585,1.1011,-2.1355;-1.3139,1.4042,-1.3925;3.8101,.5613,-1.7949;3.093,1.2121,-1.8998;.0801,1.5948,-2.0251;3.4397,-.2816,-2.1361;-1.5102,-3.128,-.5872;-1.3243,-3.0104,.3622;2.029,2.8134,.9404;2.6654,2.0816,1.0293;-2.1703,2.0218,.1002;-2.8615,1.4081,.437;-2.5554,2.9035,.1414;-2.1852,-.3802,3.164;-1.542,.3193,2.958;-1.7388,-1.2003,2.8777;-.2258,1.4811,2.0068;.2048,.6666,1.6636;-.886,1.7257,1.3272;-3.5194,-1.3456,-1.1894;-2.9659,-.742,-1.6973;-3.6724,-.8756,-.3449;1.0746,-.7657,1.1124;2.0097,-.4754,1.1096;.837,-.9057,.167;1.6527,2.4143,-1.716;1.749,3.2585,-2.1685;1.7376,2.6176,-.7521;3.5439,.4236,.8702;3.7179,.4282,-.1046;4.377,.1852,1.2898;-3.8294,.1297,1.1106;-3.2891,-.1025,1.9095;-4.7093,.3613,1.4392;2.6802,-1.7857,-2.6693;1.7957,-1.6525,-2.2666;2.5355,-1.6857,-3.616;-.7577,-2.5355,2.117;.0229,-2.0002,1.8664;-.3531,-1.974,-1.2145;-.4246,-3.2354,2.6884;-.1586,-.4719,-1.7085; 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 3207 GEPOL Volume 1719.4462 GEPOL Surface-area 1319.3862 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.5s) Overall time for CPCM initialization 0.6s -1144.34668550 1451.64386810 -2595.99055360 -4472.78956277 1876.79900917 -0.10184890 -2281.39107508 1137.04438958 2.00642217 75.000082492496 75.000082492496 150.000164984991 -75.157389354196 -6.713375947586 -81.870765301781 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -530.4399 -530.4292 -530.4046 -530.3129 -530.2297 -530.0761 -530.0291 -530.0130 -530.0106 -529.9975 -529.9218 -529.9208 -529.7987 -529.7938 -529.7896 -30.6493 -30.4879 -30.4224 -30.2323 -30.2268 -30.1979 -30.0625 -30.0015 -29.8916 -29.7747 -29.7272 -29.6055 -29.4986 -29.4030 -29.2902 -16.4584 -16.3911 -16.1943 -16.0450 -16.0238 -16.0060 -15.9249 -15.9012 -15.8546 -15.7902 -15.7113 -15.6572 -15.6439 -15.6211 -15.5676 -13.4299 -13.3610 -13.1082 -13.0112 -12.8477 -12.5644 -12.3893 -12.3381 -12.2951 -12.0899 -11.8900 -11.7252 -11.6748 -11.5857 -11.2568 -10.3322 -10.2528 -10.2093 -10.1465 -10.1238 -10.0084 -10.0025 -9.9380 -9.9296 -9.8976 -9.8757 -9.7980 -9.7646 -9.7383 -9.6974 2.4631 3.4600 3.8158 4.0599 4.5355 4.6709 4.7370 5.2870 5.8938 6.2919 6.3247 6.6109 6.9001 7.5936 7.6691 8.0025 8.5061 8.7048 8.8403 8.9476 9.1359 9.3723 9.4537 9.5341 9.5783 9.7928 9.8672 9.9930 10.1023 10.2328 22.0623 22.2782 22.5553 22.8533 22.9028 23.1014 23.3874 23.5857 23.6937 23.7961 23.9706 24.1025 24.3693 24.7741 24.9385 25.2204 25.2695 25.6048 25.7972 25.9062 26.3132 26.3215 26.5496 26.6064 26.7230 26.8824 27.1352 27.4207 27.5906 27.6868 27.8246 28.0199 28.2781 28.4596 28.5856 28.8267 29.2533 29.8420 29.8576 30.1556 30.2517 30.4641 30.7247 31.0148 31.1047 31.2790 31.3378 31.7800 31.8255 32.2339 32.3298 32.4671 32.7708 32.8837 33.1318 33.2539 33.3559 33.4911 33.6189 33.6641 34.4780 34.5760 34.7539 35.4061 36.5407 36.7969 37.1036 38.1235 38.5646 38.9086 39.4642 39.8489 40.2563 40.4450 41.0537 46.5404 46.9745 47.6891 47.7445 48.1117 48.1553 48.2075 48.2509 48.2947 48.3477 48.3851 48.4035 48.4254 48.4350 48.4767 48.5236 48.5622 48.5623 48.6124 48.6222 48.6418 48.6896 48.7380 48.7788 48.8088 48.8576 48.8805 48.9197 48.9828 49.0050 49.0682 49.0993 49.1350 49.2488 49.3065 49.3837 49.4800 49.7617 49.9539 50.2422 50.8634 51.0614 51.3098 51.5246 52.7657 53.0210 53.0707 53.3223 53.4858 53.5868 53.8110 53.9203 54.3845 54.8638 55.0332 55.2554 55.5090 55.7628 55.8536 56.8963 67.7467 68.1922 68.3630 68.9067 68.9209 69.0180 69.4769 69.7511 69.9844 70.3015 70.5220 70.8322 71.0515 72.2855 72.7406 73.3450 73.7412 74.0842 74.3007 74.4874 74.5801 74.6560 74.9610 75.0199 75.2100 75.2921 75.4625 75.5106 75.9306 76.0165 687.1391 687.9229 688.6364 690.7954 691.8585 692.6217 693.9136 694.1827 694.7051 695.1712 695.7014 695.9664 696.4105 696.7550 697.4271 -0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 O H H O H O H H H O H O H O H H O H H O H H O H H O H H O H H O H H O H H O H H O H H H H -0.942158 0.452040 0.448238 -0.949474 0.456340 -0.947109 0.449663 0.455208 0.452356 -0.944424 0.447936 -0.935520 0.452435 -0.893142 0.475620 0.471756 -0.928784 0.445267 0.458133 -0.939218 0.456381 0.456484 -0.913242 0.455264 0.465361 -0.941180 0.467497 0.464209 -0.895419 0.468153 0.465369 -0.903222 0.465834 0.467808 -0.898681 0.473423 0.473444 -0.916704 0.465691 0.457248 -0.888962 0.473677 0.459918 0.471993 0.464495 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 O H H O H O H H H O H O H O H H O H H O H H O H H O H H O H H O H H O H H O H H O H H H H 8.9422 0.5480 0.5518 8.9495 0.5437 8.9471 0.5503 0.5448 0.5476 8.9444 0.5521 8.9355 0.5476 8.8931 0.5244 0.5282 8.9288 0.5547 0.5419 8.9392 0.5436 0.5435 8.9132 0.5447 0.5346 8.9412 0.5325 0.5358 8.8954 0.5318 0.5346 8.9032 0.5342 0.5322 8.8987 0.5266 0.5266 8.9167 0.5343 0.5428 8.8890 0.5263 0.5401 0.5280 0.5355 8.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 1.0000 1.0000 -0.9422 0.4520 0.4482 -0.9495 0.4563 -0.9471 0.4497 0.4552 0.4524 -0.9444 0.4479 -0.9355 0.4524 -0.8931 0.4756 0.4718 -0.9288 0.4453 0.4581 -0.9392 0.4564 0.4565 -0.9132 0.4553 0.4654 -0.9412 0.4675 0.4642 -0.8954 0.4682 0.4654 -0.9032 0.4658 0.4678 -0.8987 0.4734 0.4734 -0.9167 0.4657 0.4572 -0.8890 0.4737 0.4599 0.4720 0.4645 1.6443 0.8216 0.8251 1.5933 0.8136 1.5941 0.8186 0.8157 0.8242 1.5968 0.8203 1.6087 0.8160 1.6967 0.7951 0.7626 1.6183 0.8225 0.8132 1.6336 0.8176 0.8156 1.6286 0.7816 0.8059 1.6418 0.8064 0.8093 1.6888 0.7652 0.8104 1.6785 0.8098 0.7666 1.6934 0.8020 0.7612 1.6246 0.8069 0.7754 1.6980 0.7936 0.8190 0.7628 0.8118 1.6443 0.8216 0.8251 1.5933 0.8136 1.5941 0.8186 0.8157 0.8242 1.5968 0.8203 1.6087 0.8160 1.6967 0.7951 0.7626 1.6183 0.8225 0.8132 1.6336 0.8176 0.8156 1.6286 0.7816 0.8059 1.6418 0.8064 0.8093 1.6888 0.7652 0.8104 1.6785 0.8098 0.7666 1.6934 0.8020 0.7612 1.6246 0.8069 0.7754 1.6980 0.7936 0.8190 0.7628 0.8118 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.1642 0.1405 0.6408 0.6382 0.6741 0.1481 0.6897 0.1349 0.6915 0.6825 0.1690 0.1199 0.6989 0.6691 0.1806 0.1194 0.1328 0.1558 0.7054 0.1740 0.1143 0.6995 0.1737 0.1159 0.6427 0.7607 0.1351 0.1465 0.7096 0.6847 0.1793 0.1110 0.1294 0.6596 0.6773 0.1503 0.7709 0.6769 0.1276 0.6667 0.6411 0.1285 0.1353 0.7643 0.6337 0.6262 0.7639 0.6201 0.7591 0.6638 0.7763 0.6592 0.7613 0 27 0 38 0 42 0 44 1 9 1 22 2 11 2 19 3 4 3 7 3 44 4 13 5 6 5 8 5 32 6 28 7 28 8 37 9 10 9 42 10 40 11 12 11 30 12 31 13 14 13 15 13 21 14 34 16 17 16 18 16 35 17 19 18 40 19 20 19 21 20 25 22 23 22 24 24 34 25 26 25 27 25 41 26 31 28 29 28 30 31 32 31 33 34 35 34 36 37 38 37 39 40 41 40 43 -0.020393336 -1144.219975944956 -0.75746 -0.43168 -1.18913 1.68773 0.07675 1.76448 0.62184 0.26590 0.88774 2.30554 5.86022 Orca 5.0.4 RELEASE 1 2 8s4p1d 4s 4s2p1d 2s 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 O H H O H O H H H O H O H O H H O H H O H H O H H O H H O H H O H H O H H O H H O H H H H 1 2 2 1 2 1 2 2 2 1 2 1 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 2 2 239.99100000000004 AuxInfo=1/0/N:1;10;12;4;6;14;17;20;23;26;29;32;35;38;41/rA:45nOHHOHOHHHOHOHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHHH/rB:;;;s4;;s6;s4;s6;s2;s10;s3;s12;;s14;s14;;s17;s17;;s20;s20;;s23;s23;;s26;s26;;s29;s29;;s32;s32;;s35;s35;;s38;s38;;s41;s1;s41;s1;/rC:.3247,-1.2892,-1.4272;-2.2899,-2.5576,-.7614;1.2192,2.4666,1.3601;-.7559,1.0963,-2.1328;-1.3122,1.4091,-1.3957;3.8077,.5602,-1.7905;3.0959,1.2168,-1.898;.0773,1.5997,-2.0324;3.4313,-.2789,-2.1336;-1.5081,-3.1235,-.5889;-1.3201,-3.0056,.3586;2.0292,2.8118,.9386;2.6656,2.0802,1.0326;-2.1699,2.0148,.0985;-2.8624,1.4036,.4362;-2.5547,2.8965,.1333;-2.1861,-.3783,3.1643;-1.5432,.3207,2.9573;-1.7344,-1.1978,2.8826;-.2265,1.4807,2.0047;.2027,.6643,1.6643;-.8863,1.7214,1.3235;-3.5225,-1.3483,-1.1853;-2.9755,-.7447,-1.6983;-3.6799,-.8708,-.3464;1.0733,-.7637,1.1146;2.0087,-.4743,1.1142;.8393,-.907,.1681;1.6505,2.4104,-1.7143;1.752,3.254,-2.1665;1.7403,2.614,-.7514;3.5437,.4223,.8719;3.7156,.4219,-.1035;4.3769,.1871,1.2914;-3.8273,.1278,1.1136;-3.2845,-.1072,1.9094;-4.6999,.368,1.4431;2.6791,-1.7826,-2.6727;1.7949,-1.6574,-2.265;2.5297,-1.6736,-3.6167;-.7584,-2.5334,2.1147;.0222,-1.9985,1.8633;-.3517,-1.974,-1.2164;-.4235,-3.2314,2.6867;-.1524,-.4724,-1.7074; Method DFT(GTOs) Exchange PBE PBE kappa parameter XKappa 1.024500 XMuePBE 0.123457 Correlation PBE PBE beta parameter CBetaPBE 0.030000 LDAOpt PW91-LDA PostSCFGGA off Hybrid DFT is turned on ScalHFX 0.420000 ScalDFX 0.580000 ScalDFC 1.000000 ScalLDAC 1.000000 Perturbative correction 0.000000 Density functional embedding theory OFF RI-approximation to the Coulomb term is turned on functions 1065 RIJ-ON(X) (HFX calculated with O(N)) on functions 1065 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 150 Dim 285 ENuc 1452.5210464192 Eh CNVDIIS on DIISMaxIt 12 DIISStart 0.200000 DIISMaxEq 5 DIISBfac 1.050 DIISMaxC 10.000 CNVTRAH auto Auto Start mean grad. ratio tolernc. 1.125000 Auto Start start iteration 1 Auto Start num. interpolation iter. 10 iterations 16 iterations Maxiter - #DIIS iter Number of Davidson start vectors 2 Converg. threshold I (grad. norm) 1.000e-04 Converg. threshold II (energy diff.) 1.000e-05 Micro threshold 0.100 Minimum threshold for Micro iter. 0.010 NR start threshold (gradient norm) 0.001 Initial trust radius 0.400 Minimum AH scaling param. (alpha) 1.000 Maximum AH scaling param. (alpha) 1000.000 Orbital update algorithm Taylor David. guess on Maximum white noise 0.010 Quad. conv. algorithm NR COSX micro iterations for RIJONX calc off CNVSOSCF off CNVShift on LevelShift 0.2500 ShiftErr 0.0010 CNVZerner off CNVDamp on DampFac 0.7000 DampMax 0.9800 DampMin 0.0000 DampErr 0.1000 CNVRico off MaxIter 125 SCFMode Direct Integral package SHARK and LIBINT hybrid scheme DirectResetFreq 20 Thresh 1.000e-09 Eh TCut 1.000e-10 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-05 Eh 1-El. energy change 1.000e-02 Eh TolErr 5.000e-04 Smallest eigenvalue 3.125e-02 Time for diagonalization 0.016 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.015 sec Total time needed 0.032 sec 0 1 pbeh-3c DEFGRID2 loosescf smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 cpcm smd true smdsolvent "WATER" 239.99100000000004 AuxInfo=1/0/N:1;10;12;4;6;14;17;20;23;26;29;32;35;38;41/rA:45nOHHOHOHHHOHOHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHHH/rB:;;;s4;;s6;s4;s6;s2;s10;s3;s12;;s14;s14;;s17;s17;;s20;s20;;s23;s23;;s26;s26;;s29;s29;;s32;s32;;s35;s35;;s38;s38;;s41;s1;s41;s1;/rC:.3247,-1.2892,-1.4272;-2.2899,-2.5576,-.7614;1.2192,2.4666,1.3601;-.7559,1.0963,-2.1328;-1.3122,1.4091,-1.3957;3.8077,.5602,-1.7905;3.0959,1.2168,-1.898;.0773,1.5997,-2.0324;3.4313,-.2789,-2.1336;-1.5081,-3.1235,-.5889;-1.3201,-3.0056,.3586;2.0292,2.8118,.9386;2.6656,2.0802,1.0326;-2.1699,2.0148,.0985;-2.8624,1.4036,.4362;-2.5547,2.8965,.1333;-2.1861,-.3783,3.1643;-1.5432,.3207,2.9573;-1.7344,-1.1978,2.8826;-.2265,1.4807,2.0047;.2027,.6643,1.6643;-.8863,1.7214,1.3235;-3.5225,-1.3483,-1.1853;-2.9755,-.7447,-1.6983;-3.6799,-.8708,-.3464;1.0733,-.7637,1.1146;2.0087,-.4743,1.1142;.8393,-.907,.1681;1.6505,2.4104,-1.7143;1.752,3.254,-2.1665;1.7403,2.614,-.7514;3.5437,.4223,.8719;3.7156,.4219,-.1035;4.3769,.1871,1.2914;-3.8273,.1278,1.1136;-3.2845,-.1072,1.9094;-4.6999,.368,1.4431;2.6791,-1.7826,-2.6727;1.7949,-1.6574,-2.265;2.5297,-1.6736,-3.6167;-.7584,-2.5334,2.1147;.0222,-1.9985,1.8633;-.3517,-1.974,-1.2164;-.4235,-3.2314,2.6867;-.1524,-.4724,-1.7074; 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 3203 GEPOL Volume 1718.1287 GEPOL Surface-area 1317.8223 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.5s) Overall time for CPCM initialization 0.6s -1144.34687695 1452.52104642 -2596.86792337 -4474.55348244 1877.68555907 -0.10145041 -2281.41515567 1137.06827872 2.00640120 75.000074163790 75.000074163790 150.000148327580 -75.161244292100 -6.714058987293 -81.875303279393 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -530.4260 -530.4092 -530.3988 -530.3080 -530.2215 -530.0715 -530.0366 -530.0141 -530.0058 -529.9929 -529.9229 -529.9156 -529.7919 -529.7850 -529.7806 -30.6608 -30.4948 -30.4272 -30.2382 -30.2341 -30.2002 -30.0686 -30.0043 -29.8946 -29.7811 -29.7294 -29.6109 -29.4994 -29.4028 -29.2899 -16.4583 -16.4052 -16.1914 -16.0506 -16.0375 -16.0076 -15.9236 -15.9094 -15.8523 -15.7848 -15.7106 -15.6584 -15.6475 -15.6232 -15.5650 -13.4364 -13.3675 -13.1137 -13.0207 -12.8532 -12.5672 -12.3918 -12.3429 -12.2986 -12.0964 -11.8895 -11.7256 -11.6776 -11.5847 -11.2509 -10.3325 -10.2511 -10.2076 -10.1436 -10.1199 -10.0100 -10.0026 -9.9376 -9.9315 -9.8977 -9.8758 -9.7973 -9.7623 -9.7355 -9.6951 2.4755 3.4731 3.8235 4.0724 4.5485 4.6788 4.7612 5.2950 5.9046 6.3139 6.3326 6.6214 6.9047 7.6054 7.6748 8.0210 8.5225 8.7168 8.8460 8.9546 9.1509 9.3906 9.4610 9.5521 9.5929 9.8086 9.8919 10.0164 10.1246 10.2487 22.0451 22.2678 22.5407 22.8393 22.8932 23.0951 23.3759 23.5752 23.6963 23.7878 23.9640 24.1038 24.3639 24.7692 24.9360 25.2256 25.2674 25.6040 25.7997 25.8975 26.3074 26.3298 26.5611 26.5988 26.7254 26.8886 27.1450 27.4372 27.5997 27.6952 27.8353 28.0296 28.2799 28.4793 28.6052 28.8361 29.2620 29.8494 29.8629 30.1661 30.2628 30.4884 30.7457 31.0268 31.1226 31.3038 31.3496 31.8039 31.8422 32.2359 32.3382 32.4899 32.7941 32.9077 33.1413 33.2826 33.3756 33.5045 33.6406 33.6855 34.4948 34.5945 34.7665 35.4187 36.5623 36.8246 37.1182 38.1184 38.5695 38.9094 39.4487 39.8334 40.2447 40.4441 41.0345 46.5495 46.9836 47.6885 47.7539 48.1086 48.1508 48.2053 48.2463 48.2864 48.3458 48.3830 48.3961 48.4216 48.4312 48.4747 48.5226 48.5561 48.5624 48.6099 48.6215 48.6390 48.6900 48.7344 48.7771 48.8043 48.8527 48.8819 48.9126 48.9827 49.0051 49.0721 49.0920 49.1350 49.2409 49.3103 49.3910 49.4774 49.7558 49.9573 50.2359 50.8703 51.0645 51.3290 51.5210 52.7666 53.0099 53.0707 53.3103 53.4899 53.5769 53.8129 53.9083 54.3871 54.8555 55.0357 55.2352 55.5007 55.7600 55.8513 56.8983 67.7892 68.2283 68.3920 68.9361 68.9768 69.0434 69.4988 69.8446 70.0331 70.3509 70.5398 70.8712 71.0815 72.3306 72.7900 73.3967 73.7616 74.0800 74.3819 74.5237 74.6024 74.6975 74.9747 75.0799 75.2413 75.3478 75.5647 75.5816 75.9582 76.0825 687.1608 687.9562 688.6517 690.8172 691.8804 692.6443 693.9303 694.2078 694.7329 695.2037 695.7375 696.0027 696.4397 696.7725 697.4551 0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 O H H O H O H H H O H O H O H H O H H O H H O H H O H H O H H O H H O H H O H H O H H H H -0.942348 0.452173 0.448256 -0.949497 0.456293 -0.947254 0.449682 0.455367 0.452328 -0.944563 0.448019 -0.935483 0.452432 -0.893118 0.475816 0.471662 -0.928543 0.445321 0.458144 -0.939614 0.456525 0.456499 -0.913104 0.455282 0.465541 -0.941457 0.467558 0.464499 -0.895566 0.467991 0.465445 -0.903411 0.465936 0.467663 -0.898649 0.473507 0.473107 -0.916670 0.465785 0.457159 -0.889045 0.473725 0.460125 0.471847 0.464636 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 O H H O H O H H H O H O H O H H O H H O H H O H H O H H O H H O H H O H H O H H O H H H H 8.9423 0.5478 0.5517 8.9495 0.5437 8.9473 0.5503 0.5446 0.5477 8.9446 0.5520 8.9355 0.5476 8.8931 0.5242 0.5283 8.9285 0.5547 0.5419 8.9396 0.5435 0.5435 8.9131 0.5447 0.5345 8.9415 0.5324 0.5355 8.8956 0.5320 0.5346 8.9034 0.5341 0.5323 8.8986 0.5265 0.5269 8.9167 0.5342 0.5428 8.8890 0.5263 0.5399 0.5282 0.5354 8.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 1.0000 1.0000 -0.9423 0.4522 0.4483 -0.9495 0.4563 -0.9473 0.4497 0.4554 0.4523 -0.9446 0.4480 -0.9355 0.4524 -0.8931 0.4758 0.4717 -0.9285 0.4453 0.4581 -0.9396 0.4565 0.4565 -0.9131 0.4553 0.4655 -0.9415 0.4676 0.4645 -0.8956 0.4680 0.4654 -0.9034 0.4659 0.4677 -0.8986 0.4735 0.4731 -0.9167 0.4658 0.4572 -0.8890 0.4737 0.4601 0.4718 0.4646 1.6445 0.8216 0.8251 1.5934 0.8138 1.5940 0.8187 0.8155 0.8243 1.5967 0.8203 1.6089 0.8160 1.6969 0.7949 0.7627 1.6190 0.8225 0.8131 1.6333 0.8175 0.8156 1.6290 0.7814 0.8057 1.6417 0.8063 0.8090 1.6889 0.7653 0.8104 1.6782 0.8097 0.7668 1.6934 0.8021 0.7614 1.6248 0.8068 0.7755 1.6980 0.7935 0.8188 0.7629 0.8118 1.6445 0.8216 0.8251 1.5934 0.8138 1.5940 0.8187 0.8155 0.8243 1.5967 0.8203 1.6089 0.8160 1.6969 0.7949 0.7627 1.6190 0.8225 0.8131 1.6333 0.8175 0.8156 1.6290 0.7814 0.8057 1.6417 0.8063 0.8090 1.6889 0.7653 0.8104 1.6782 0.8097 0.7668 1.6934 0.8021 0.7614 1.6248 0.8068 0.7755 1.6980 0.7935 0.8188 0.7629 0.8118 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.1648 0.1409 0.6402 0.6378 0.6738 0.1484 0.6895 0.1351 0.6913 0.6826 0.1694 0.1204 0.6987 0.6687 0.1811 0.1198 0.1327 0.1564 0.7052 0.1745 0.1144 0.6995 0.1742 0.1161 0.6421 0.7608 0.1353 0.1470 0.7095 0.6846 0.1801 0.1111 0.1295 0.6591 0.6771 0.1508 0.7710 0.6770 0.1275 0.6666 0.6401 0.1289 0.1353 0.7645 0.6332 0.6257 0.7640 0.6194 0.7594 0.6634 0.7764 0.6587 0.7615 0 27 0 38 0 42 0 44 1 9 1 22 2 11 2 19 3 4 3 7 3 44 4 13 5 6 5 8 5 32 6 28 7 28 8 37 9 10 9 42 10 40 11 12 11 30 12 31 13 14 13 15 13 21 14 34 16 17 16 18 16 35 17 19 18 40 19 20 19 21 20 25 22 23 22 24 24 34 25 26 25 27 25 41 26 31 28 29 28 30 31 32 31 33 34 35 34 36 37 38 37 39 40 41 40 43 -0.020412548 -1144.220004916752 -0.75361 -0.43683 -1.19044 1.71656 0.07548 1.79204 0.59385 0.26624 0.86008 2.31696 5.88924 Orca 5.0.4 RELEASE 1 2 8s4p1d 4s 4s2p1d 2s 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 O H H O H O H H H O H O H O H H O H H O H H O H H O H H O H H O H H O H H O H H O H H H H 1 2 2 1 2 1 2 2 2 1 2 1 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 2 2 239.99100000000004 AuxInfo=1/0/N:1;10;12;4;6;14;17;20;23;26;29;32;35;38;41/rA:45nOHHOHOHHHOHOHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHHH/rB:;;;s4;;s6;s4;s6;s2;s10;s3;s12;;s14;s14;;s17;s17;;s20;s20;;s23;s23;;s26;s26;;s29;s29;;s32;s32;;s35;s35;;s38;s38;;s41;s1;s41;s1;/rC:.3303,-1.288,-1.4222;-2.2898,-2.5513,-.7626;1.2186,2.4628,1.3567;-.7534,1.0925,-2.1348;-1.3093,1.4043,-1.3974;3.8043,.5586,-1.7845;3.093,1.2156,-1.8932;.0772,1.5997,-2.0365;3.4267,-.2802,-2.1274;-1.5063,-3.1158,-.5929;-1.3162,-3.0004,.3539;2.0291,2.8087,.9365;2.6656,2.0774,1.0333;-2.1689,2.0057,.0932;-2.8611,1.3954,.4333;-2.5548,2.8869,.1215;-2.1856,-.3767,3.1659;-1.5421,.3212,2.9574;-1.7324,-1.1955,2.8833;-.228,1.4794,2.0013;.2028,.6635,1.6612;-.8876,1.717,1.3187;-3.531,-1.3513,-1.1811;-2.9907,-.7472,-1.6997;-3.682,-.8722,-.3422;1.0719,-.7624,1.1169;2.0079,-.4748,1.118;.84,-.9071,.1692;1.6499,2.407,-1.7134;1.7579,3.2514,-2.1625;1.7394,2.6081,-.7499;3.543,.4189,.875;3.7158,.4237,-.1006;4.3769,.1883,1.2951;-3.8243,.1253,1.1178;-3.2794,-.1058,1.9134;-4.6912,.3784,1.4462;2.675,-1.7783,-2.6783;1.7918,-1.6553,-2.2667;2.523,-1.6555,-3.6198;-.7584,-2.5302,2.1121;.0217,-1.9937,1.8621;-.3478,-1.9731,-1.2161;-.4212,-3.2263,2.6847;-.1457,-.4708,-1.7031; Method DFT(GTOs) Exchange PBE PBE kappa parameter XKappa 1.024500 XMuePBE 0.123457 Correlation PBE PBE beta parameter CBetaPBE 0.030000 LDAOpt PW91-LDA PostSCFGGA off Hybrid DFT is turned on ScalHFX 0.420000 ScalDFX 0.580000 ScalDFC 1.000000 ScalLDAC 1.000000 Perturbative correction 0.000000 Density functional embedding theory OFF RI-approximation to the Coulomb term is turned on functions 1065 RIJ-ON(X) (HFX calculated with O(N)) on functions 1065 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 150 Dim 285 ENuc 1453.4958900442 Eh CNVDIIS on DIISMaxIt 12 DIISStart 0.200000 DIISMaxEq 5 DIISBfac 1.050 DIISMaxC 10.000 CNVTRAH auto Auto Start mean grad. ratio tolernc. 1.125000 Auto Start start iteration 1 Auto Start num. interpolation iter. 10 iterations 16 iterations Maxiter - #DIIS iter Number of Davidson start vectors 2 Converg. threshold I (grad. norm) 1.000e-04 Converg. threshold II (energy diff.) 1.000e-05 Micro threshold 0.100 Minimum threshold for Micro iter. 0.010 NR start threshold (gradient norm) 0.001 Initial trust radius 0.400 Minimum AH scaling param. (alpha) 1.000 Maximum AH scaling param. (alpha) 1000.000 Orbital update algorithm Taylor David. guess on Maximum white noise 0.010 Quad. conv. algorithm NR COSX micro iterations for RIJONX calc off CNVSOSCF off CNVShift on LevelShift 0.2500 ShiftErr 0.0010 CNVZerner off CNVDamp on DampFac 0.7000 DampMax 0.9800 DampMin 0.0000 DampErr 0.1000 CNVRico off MaxIter 125 SCFMode Direct Integral package SHARK and LIBINT hybrid scheme DirectResetFreq 20 Thresh 1.000e-09 Eh TCut 1.000e-10 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-05 Eh 1-El. energy change 1.000e-02 Eh TolErr 5.000e-04 Smallest eigenvalue 3.106e-02 Time for diagonalization 0.016 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.014 sec Total time needed 0.030 sec 0 1 pbeh-3c DEFGRID2 loosescf smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 cpcm smd true smdsolvent "WATER" 239.99100000000004 AuxInfo=1/0/N:1;10;12;4;6;14;17;20;23;26;29;32;35;38;41/rA:45nOHHOHOHHHOHOHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHHH/rB:;;;s4;;s6;s4;s6;s2;s10;s3;s12;;s14;s14;;s17;s17;;s20;s20;;s23;s23;;s26;s26;;s29;s29;;s32;s32;;s35;s35;;s38;s38;;s41;s1;s41;s1;/rC:.3303,-1.288,-1.4222;-2.2898,-2.5513,-.7626;1.2186,2.4628,1.3567;-.7534,1.0925,-2.1348;-1.3093,1.4043,-1.3974;3.8043,.5586,-1.7845;3.093,1.2156,-1.8932;.0772,1.5997,-2.0365;3.4267,-.2802,-2.1274;-1.5063,-3.1158,-.5929;-1.3162,-3.0004,.3539;2.0291,2.8087,.9365;2.6656,2.0774,1.0333;-2.1689,2.0057,.0932;-2.8611,1.3954,.4333;-2.5548,2.8869,.1215;-2.1856,-.3767,3.1659;-1.5421,.3212,2.9574;-1.7324,-1.1955,2.8833;-.228,1.4794,2.0013;.2028,.6635,1.6612;-.8876,1.717,1.3187;-3.531,-1.3513,-1.1811;-2.9907,-.7472,-1.6997;-3.682,-.8722,-.3422;1.0719,-.7624,1.1169;2.0079,-.4748,1.118;.84,-.9071,.1692;1.6499,2.407,-1.7134;1.7579,3.2514,-2.1625;1.7394,2.6081,-.7499;3.543,.4189,.875;3.7158,.4237,-.1006;4.3769,.1883,1.2951;-3.8243,.1253,1.1178;-3.2794,-.1058,1.9134;-4.6912,.3784,1.4462;2.675,-1.7783,-2.6783;1.7918,-1.6553,-2.2667;2.523,-1.6555,-3.6198;-.7584,-2.5302,2.1121;.0217,-1.9937,1.8621;-.3478,-1.9731,-1.2161;-.4212,-3.2263,2.6847;-.1457,-.4708,-1.7031; 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 3199 GEPOL Volume 1717.0579 GEPOL Surface-area 1316.2116 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.5s) Overall time for CPCM initialization 0.6s -1144.34718829 1453.49589004 -2597.84307834 -4476.48004838 1878.63697005 -0.10147230 -2281.43288958 1137.08570128 2.00638605 75.000071714473 75.000071714473 150.000143428945 -75.163484572675 -6.714701496336 -81.878186069011 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -530.4226 -530.4020 -530.3979 -530.3059 -530.2168 -530.0748 -530.0431 -530.0135 -530.0077 -529.9895 -529.9262 -529.9120 -529.7908 -529.7825 -529.7823 -30.6695 -30.5000 -30.4301 -30.2439 -30.2390 -30.2005 -30.0731 -30.0056 -29.8956 -29.7852 -29.7311 -29.6156 -29.4983 -29.4007 -29.2881 -16.4575 -16.4146 -16.1911 -16.0608 -16.0420 -16.0076 -15.9197 -15.9153 -15.8491 -15.7779 -15.7107 -15.6602 -15.6535 -15.6228 -15.5607 -13.4429 -13.3753 -13.1198 -13.0283 -12.8573 -12.5702 -12.3944 -12.3491 -12.3049 -12.1001 -11.8906 -11.7279 -11.6780 -11.5868 -11.2497 -10.3334 -10.2500 -10.2078 -10.1411 -10.1192 -10.0101 -10.0050 -9.9376 -9.9311 -9.8973 -9.8737 -9.7952 -9.7612 -9.7360 -9.6961 2.4826 3.4800 3.8302 4.0828 4.5571 4.6828 4.7758 5.3014 5.9100 6.3281 6.3384 6.6331 6.9089 7.6198 7.6824 8.0351 8.5347 8.7306 8.8539 8.9651 9.1665 9.4024 9.4719 9.5686 9.6091 9.8259 9.9116 10.0372 10.1447 10.2663 22.0309 22.2623 22.5295 22.8258 22.8787 23.0892 23.3597 23.5636 23.6905 23.7818 23.9526 24.0959 24.3589 24.7649 24.9346 25.2292 25.2609 25.6014 25.7988 25.8913 26.3052 26.3331 26.5652 26.5923 26.7232 26.8928 27.1531 27.4451 27.6038 27.7006 27.8419 28.0423 28.2818 28.4927 28.6171 28.8456 29.2751 29.8562 29.8687 30.1778 30.2791 30.4989 30.7647 31.0453 31.1359 31.3272 31.3708 31.8253 31.8654 32.2441 32.3402 32.5034 32.8118 32.9307 33.1577 33.3062 33.4023 33.5161 33.6672 33.7175 34.5172 34.6074 34.7760 35.4030 36.5804 36.8595 37.1333 38.1219 38.5797 38.9166 39.4352 39.8547 40.2407 40.4613 41.0436 46.5679 46.9914 47.6887 47.7560 48.1082 48.1488 48.2052 48.2392 48.2842 48.3452 48.3806 48.3914 48.4187 48.4297 48.4739 48.5212 48.5543 48.5630 48.6080 48.6225 48.6399 48.6931 48.7359 48.7775 48.8021 48.8526 48.8861 48.9080 48.9817 49.0049 49.0781 49.0864 49.1398 49.2335 49.3093 49.3946 49.4706 49.7461 49.9596 50.2313 50.8657 51.0672 51.3249 51.5169 52.7555 52.9949 53.0602 53.3026 53.4889 53.5623 53.8025 53.8970 54.3776 54.8558 55.0380 55.2263 55.4964 55.7554 55.8437 56.9015 67.8247 68.2570 68.4220 68.9596 69.0247 69.0734 69.5057 69.9064 70.0762 70.3721 70.5773 70.9189 71.1278 72.3786 72.8272 73.4415 73.7905 74.0762 74.4238 74.5450 74.6344 74.7518 75.0147 75.1175 75.2841 75.4011 75.6206 75.6492 76.0043 76.1326 687.1771 687.9801 688.6721 690.8440 691.9088 692.6719 693.9485 694.2438 694.7705 695.2344 695.7691 696.0444 696.4755 696.8092 697.4915 -0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 O H H O H O H H H O H O H O H H O H H O H H O H H O H H O H H O H H O H H O H H O H H H H -0.942591 0.452284 0.448281 -0.949691 0.456451 -0.947539 0.449799 0.455497 0.452276 -0.944544 0.448184 -0.935388 0.452400 -0.893295 0.476055 0.471663 -0.928357 0.445430 0.458154 -0.940010 0.456690 0.456481 -0.913039 0.455419 0.465799 -0.941800 0.467674 0.464917 -0.895724 0.467926 0.465574 -0.903797 0.466142 0.467576 -0.899164 0.473750 0.473069 -0.916906 0.465961 0.457008 -0.889342 0.473830 0.460587 0.471678 0.464631 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 O H H O H O H H H O H O H O H H O H H O H H O H H O H H O H H O H H O H H O H H O H H H H 8.9426 0.5477 0.5517 8.9497 0.5435 8.9475 0.5502 0.5445 0.5477 8.9445 0.5518 8.9354 0.5476 8.8933 0.5239 0.5283 8.9284 0.5546 0.5418 8.9400 0.5433 0.5435 8.9130 0.5446 0.5342 8.9418 0.5323 0.5351 8.8957 0.5321 0.5344 8.9038 0.5339 0.5324 8.8992 0.5263 0.5269 8.9169 0.5340 0.5430 8.8893 0.5262 0.5394 0.5283 0.5354 8.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 1.0000 1.0000 -0.9426 0.4523 0.4483 -0.9497 0.4565 -0.9475 0.4498 0.4555 0.4523 -0.9445 0.4482 -0.9354 0.4524 -0.8933 0.4761 0.4717 -0.9284 0.4454 0.4582 -0.9400 0.4567 0.4565 -0.9130 0.4554 0.4658 -0.9418 0.4677 0.4649 -0.8957 0.4679 0.4656 -0.9038 0.4661 0.4676 -0.8992 0.4737 0.4731 -0.9169 0.4660 0.4570 -0.8893 0.4738 0.4606 0.4717 0.4646 1.6447 0.8216 0.8251 1.5935 0.8137 1.5938 0.8187 0.8154 0.8244 1.5970 0.8202 1.6093 0.8160 1.6969 0.7948 0.7627 1.6196 0.8224 0.8130 1.6330 0.8173 0.8156 1.6292 0.7811 0.8054 1.6418 0.8062 0.8086 1.6889 0.7653 0.8103 1.6778 0.8095 0.7669 1.6927 0.8020 0.7614 1.6247 0.8066 0.7756 1.6976 0.7935 0.8183 0.7630 0.8119 1.6447 0.8216 0.8251 1.5935 0.8137 1.5938 0.8187 0.8154 0.8244 1.5970 0.8202 1.6093 0.8160 1.6969 0.7948 0.7627 1.6196 0.8224 0.8130 1.6330 0.8173 0.8156 1.6292 0.7811 0.8054 1.6418 0.8062 0.8086 1.6889 0.7653 0.8103 1.6778 0.8095 0.7669 1.6927 0.8020 0.7614 1.6247 0.8066 0.7756 1.6976 0.7935 0.8183 0.7630 0.8119 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.1658 0.1417 0.6391 0.6370 0.6733 0.1488 0.6892 0.1354 0.6907 0.6826 0.1703 0.1210 0.6980 0.6683 0.1817 0.1205 0.1326 0.1569 0.7051 0.1752 0.1144 0.6993 0.1749 0.1163 0.6412 0.7608 0.1355 0.1476 0.7092 0.6844 0.1812 0.1113 0.1297 0.6583 0.6769 0.1514 0.7712 0.6768 0.1273 0.6663 0.6386 0.1297 0.1354 0.7645 0.6325 0.6248 0.7640 0.6182 0.7593 0.6625 0.7765 0.6579 0.7617 0 27 0 38 0 42 0 44 1 9 1 22 2 11 2 19 3 4 3 7 3 44 4 13 5 6 5 8 5 32 6 28 7 28 8 37 9 10 9 42 10 40 11 12 11 30 12 31 13 14 13 15 13 21 14 34 16 17 16 18 16 35 17 19 18 40 19 20 19 21 20 25 22 23 22 24 24 34 25 26 25 27 25 41 26 31 28 29 28 30 31 32 31 33 34 35 34 36 37 38 37 39 40 41 40 43 -0.020444335 -1144.220073404541 -0.73939 -0.44318 -1.18257 1.74630 0.07363 1.81993 0.58854 0.26676 0.85530 2.33284 5.92962 Orca 5.0.4 RELEASE 1 2 8s4p1d 4s 4s2p1d 2s 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 O H H O H O H H H O H O H O H H O H H O H H O H H O H H O H H O H H O H H O H H O H H H H 1 2 2 1 2 1 2 2 2 1 2 1 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 2 2 239.99100000000004 AuxInfo=1/0/N:1;10;12;4;6;14;17;20;23;26;29;32;35;38;41/rA:45nOHHOHOHHHOHOHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHHH/rB:;;;s4;;s6;s4;s6;s2;s10;s3;s12;;s14;s14;;s17;s17;;s20;s20;;s23;s23;;s26;s26;;s29;s29;;s32;s32;;s35;s35;;s38;s38;;s41;s1;s41;s1;/rC:.3413,-1.2847,-1.4125;-2.2887,-2.5406,-.7672;1.2168,2.4568,1.3519;-.748,1.084,-2.1406;-1.3046,1.3919,-1.4019;3.7987,.5556,-1.7704;3.089,1.2145,-1.8813;.0791,1.5966,-2.0432;3.4201,-.2808,-2.1191;-1.5011,-3.1007,-.6002;-1.3116,-2.99,.3468;2.0282,2.8028,.9331;2.6646,2.0717,1.0345;-2.1664,1.9868,.0806;-2.8567,1.3769,.4263;-2.5557,2.8667,.0967;-2.1824,-.3725,3.1695;-1.5376,.3236,2.958;-1.7289,-1.1911,2.8854;-.2301,1.4776,1.9939;.2013,.6594,1.658;-.8891,1.7094,1.3083;-3.547,-1.3588,-1.1721;-3.0235,-.7502,-1.703;-3.6924,-.8756,-.3345;1.0701,-.7599,1.121;2.0071,-.4751,1.126;.8422,-.9064,.1713;1.65,2.401,-1.7116;1.7698,3.2456,-2.1576;1.7402,2.6,-.7473;3.5422,.4152,.8835;3.7103,.4139,-.0938;4.378,.1913,1.303;-3.8184,.1208,1.1263;-3.2704,-.1063,1.9218;-4.6765,.4016,1.4545;2.6666,-1.7677,-2.6913;1.7866,-1.6499,-2.269;2.507,-1.6148,-3.6279;-.7578,-2.5228,2.1089;.0216,-1.9843,1.8587;-.3408,-1.9691,-1.2131;-.4164,-3.2165,2.6818;-.1321,-.4679,-1.7005; Method DFT(GTOs) Exchange PBE PBE kappa parameter XKappa 1.024500 XMuePBE 0.123457 Correlation PBE PBE beta parameter CBetaPBE 0.030000 LDAOpt PW91-LDA PostSCFGGA off Hybrid DFT is turned on ScalHFX 0.420000 ScalDFX 0.580000 ScalDFC 1.000000 ScalLDAC 1.000000 Perturbative correction 0.000000 Density functional embedding theory OFF RI-approximation to the Coulomb term is turned on functions 1065 RIJ-ON(X) (HFX calculated with O(N)) on functions 1065 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 150 Dim 285 ENuc 1455.2971629483 Eh CNVDIIS on DIISMaxIt 12 DIISStart 0.200000 DIISMaxEq 5 DIISBfac 1.050 DIISMaxC 10.000 CNVTRAH auto Auto Start mean grad. ratio tolernc. 1.125000 Auto Start start iteration 1 Auto Start num. interpolation iter. 10 iterations 16 iterations Maxiter - #DIIS iter Number of Davidson start vectors 2 Converg. threshold I (grad. norm) 1.000e-04 Converg. threshold II (energy diff.) 1.000e-05 Micro threshold 0.100 Minimum threshold for Micro iter. 0.010 NR start threshold (gradient norm) 0.001 Initial trust radius 0.400 Minimum AH scaling param. (alpha) 1.000 Maximum AH scaling param. (alpha) 1000.000 Orbital update algorithm Taylor David. guess on Maximum white noise 0.010 Quad. conv. algorithm NR COSX micro iterations for RIJONX calc off CNVSOSCF off CNVShift on LevelShift 0.2500 ShiftErr 0.0010 CNVZerner off CNVDamp on DampFac 0.7000 DampMax 0.9800 DampMin 0.0000 DampErr 0.1000 CNVRico off MaxIter 125 SCFMode Direct Integral package SHARK and LIBINT hybrid scheme DirectResetFreq 20 Thresh 1.000e-09 Eh TCut 1.000e-10 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-05 Eh 1-El. energy change 1.000e-02 Eh TolErr 5.000e-04 Smallest eigenvalue 3.068e-02 Time for diagonalization 0.016 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.014 sec Total time needed 0.030 sec 0 1 pbeh-3c DEFGRID2 loosescf smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 cpcm smd true smdsolvent "WATER" 239.99100000000004 AuxInfo=1/0/N:1;10;12;4;6;14;17;20;23;26;29;32;35;38;41/rA:45nOHHOHOHHHOHOHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHHH/rB:;;;s4;;s6;s4;s6;s2;s10;s3;s12;;s14;s14;;s17;s17;;s20;s20;;s23;s23;;s26;s26;;s29;s29;;s32;s32;;s35;s35;;s38;s38;;s41;s1;s41;s1;/rC:.3413,-1.2847,-1.4125;-2.2887,-2.5406,-.7672;1.2168,2.4568,1.3519;-.748,1.084,-2.1406;-1.3046,1.3919,-1.4019;3.7987,.5556,-1.7704;3.089,1.2145,-1.8813;.0791,1.5966,-2.0432;3.4201,-.2808,-2.1191;-1.5011,-3.1007,-.6002;-1.3116,-2.99,.3468;2.0282,2.8028,.9331;2.6646,2.0717,1.0345;-2.1664,1.9868,.0806;-2.8567,1.3769,.4263;-2.5557,2.8667,.0967;-2.1824,-.3725,3.1695;-1.5376,.3236,2.958;-1.7289,-1.1911,2.8854;-.2301,1.4776,1.9939;.2013,.6594,1.658;-.8891,1.7094,1.3083;-3.547,-1.3588,-1.1721;-3.0235,-.7502,-1.703;-3.6924,-.8756,-.3345;1.0701,-.7599,1.121;2.0071,-.4751,1.126;.8422,-.9064,.1713;1.65,2.401,-1.7116;1.7698,3.2456,-2.1576;1.7402,2.6,-.7473;3.5422,.4152,.8835;3.7103,.4139,-.0938;4.378,.1913,1.303;-3.8184,.1208,1.1263;-3.2704,-.1063,1.9218;-4.6765,.4016,1.4545;2.6666,-1.7677,-2.6913;1.7866,-1.6499,-2.269;2.507,-1.6148,-3.6279;-.7578,-2.5228,2.1089;.0216,-1.9843,1.8587;-.3408,-1.9691,-1.2131;-.4164,-3.2165,2.6818;-.1321,-.4679,-1.7005; 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 3190 GEPOL Volume 1715.1058 GEPOL Surface-area 1313.1673 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.5s) Overall time for CPCM initialization 0.5s -1144.34779558 1455.29716295 -2599.64495852 -4480.07279573 1880.42783720 -0.10143730 -2281.44241442 1137.09461885 2.00637869 75.000075869641 75.000075869641 150.000151739283 -75.164613201167 -6.715735343464 -81.880348544631 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -530.4165 -530.4013 -530.3981 -530.3047 -530.2097 -530.0828 -530.0518 -530.0120 -530.0080 -529.9873 -529.9265 -529.9064 -529.7893 -529.7880 -529.7797 -30.6756 -30.5032 -30.4309 -30.2491 -30.2399 -30.1970 -30.0737 -30.0041 -29.8905 -29.7852 -29.7306 -29.6183 -29.4913 -29.3920 -29.2791 -16.4575 -16.4151 -16.1879 -16.0739 -16.0424 -16.0059 -15.9197 -15.9083 -15.8396 -15.7717 -15.7092 -15.6660 -15.6527 -15.6188 -15.5551 -13.4545 -13.3872 -13.1296 -13.0398 -12.8618 -12.5720 -12.3980 -12.3575 -12.3122 -12.1064 -11.8890 -11.7278 -11.6756 -11.5857 -11.2439 -10.3328 -10.2463 -10.2062 -10.1371 -10.1156 -10.0094 -10.0059 -9.9381 -9.9289 -9.8949 -9.8671 -9.7917 -9.7563 -9.7316 -9.6966 2.4935 3.4861 3.8393 4.0997 4.5650 4.6834 4.7875 5.3115 5.9105 6.3475 6.3504 6.6505 6.9102 7.6448 7.6971 8.0458 8.5537 8.7506 8.8698 8.9840 9.1925 9.4188 9.4905 9.5961 9.6398 9.8529 9.9399 10.0792 10.1850 10.2894 22.0036 22.2468 22.5046 22.7975 22.8512 23.0743 23.3364 23.5396 23.6843 23.7670 23.9369 24.0813 24.3469 24.7506 24.9225 25.2229 25.2476 25.5909 25.7894 25.8804 26.2963 26.3278 26.5608 26.5755 26.7126 26.8956 27.1617 27.4458 27.6115 27.7005 27.8507 28.0593 28.2868 28.5118 28.6263 28.8624 29.2957 29.8742 29.8810 30.1920 30.2996 30.5098 30.8037 31.0735 31.1627 31.3638 31.4094 31.8643 31.9045 32.2542 32.3443 32.5195 32.8380 32.9634 33.1878 33.3424 33.4561 33.5291 33.7152 33.7769 34.5521 34.6258 34.7947 35.3729 36.6114 36.9229 37.1679 38.1433 38.5792 38.9339 39.3891 39.8728 40.2365 40.4840 41.0333 46.6003 47.0026 47.6864 47.7630 48.1124 48.1510 48.2098 48.2349 48.2837 48.3433 48.3794 48.3883 48.4174 48.4309 48.4759 48.5236 48.5527 48.5679 48.6054 48.6266 48.6447 48.7028 48.7376 48.7786 48.7974 48.8546 48.8927 48.9025 48.9838 49.0046 49.0759 49.0931 49.1465 49.2209 49.3113 49.4041 49.4619 49.7320 49.9643 50.2272 50.8550 51.0820 51.3217 51.5144 52.7235 52.9671 53.0403 53.2910 53.4887 53.5359 53.7782 53.8755 54.3664 54.8558 55.0326 55.2001 55.4942 55.7446 55.8233 56.9008 67.8612 68.2741 68.4618 68.9844 69.0707 69.1219 69.5281 69.9432 70.1131 70.3830 70.6249 70.9799 71.1962 72.4591 72.9063 73.5320 73.8342 74.0868 74.4862 74.5785 74.6651 74.8245 75.0676 75.2192 75.3144 75.5023 75.7038 75.7850 76.0848 76.2130 687.2039 688.0113 688.7040 690.8908 691.9638 692.7228 693.9693 694.3096 694.8349 695.2827 695.8158 696.1199 696.5435 696.8718 697.5694 -0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 O H H O H O H H H O H O H O H H O H H O H H O H H O H H O H H O H H O H H O H H O H H H H -0.943284 0.452628 0.448430 -0.950084 0.456851 -0.948063 0.449965 0.455674 0.452181 -0.944366 0.448396 -0.935553 0.452401 -0.893692 0.476475 0.471698 -0.928187 0.445619 0.458296 -0.940694 0.457101 0.456480 -0.912798 0.455722 0.466234 -0.942490 0.467877 0.465771 -0.896068 0.467837 0.465845 -0.904415 0.466516 0.467473 -0.900038 0.474194 0.473063 -0.917406 0.466262 0.456725 -0.890038 0.474069 0.461430 0.471378 0.464583 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 O H H O H O H H H O H O H O H H O H H O H H O H H O H H O H H O H H O H H O H H O H H H H 8.9433 0.5474 0.5516 8.9501 0.5431 8.9481 0.5500 0.5443 0.5478 8.9444 0.5516 8.9356 0.5476 8.8937 0.5235 0.5283 8.9282 0.5544 0.5417 8.9407 0.5429 0.5435 8.9128 0.5443 0.5338 8.9425 0.5321 0.5342 8.8961 0.5322 0.5342 8.9044 0.5335 0.5325 8.9000 0.5258 0.5269 8.9174 0.5337 0.5433 8.8900 0.5259 0.5386 0.5286 0.5354 8.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 1.0000 1.0000 -0.9433 0.4526 0.4484 -0.9501 0.4569 -0.9481 0.4500 0.4557 0.4522 -0.9444 0.4484 -0.9356 0.4524 -0.8937 0.4765 0.4717 -0.9282 0.4456 0.4583 -0.9407 0.4571 0.4565 -0.9128 0.4557 0.4662 -0.9425 0.4679 0.4658 -0.8961 0.4678 0.4658 -0.9044 0.4665 0.4675 -0.9000 0.4742 0.4731 -0.9174 0.4663 0.4567 -0.8900 0.4741 0.4614 0.4714 0.4646 1.6449 0.8214 0.8250 1.5936 0.8135 1.5935 0.8188 0.8151 0.8246 1.5977 0.8200 1.6095 0.8162 1.6969 0.7945 0.7627 1.6206 0.8223 0.8129 1.6328 0.8168 0.8156 1.6299 0.7805 0.8049 1.6417 0.8061 0.8076 1.6889 0.7654 0.8101 1.6772 0.8090 0.7670 1.6917 0.8017 0.7614 1.6245 0.8063 0.7758 1.6968 0.7934 0.8174 0.7633 0.8121 1.6449 0.8214 0.8250 1.5936 0.8135 1.5935 0.8188 0.8151 0.8246 1.5977 0.8200 1.6095 0.8162 1.6969 0.7945 0.7627 1.6206 0.8223 0.8129 1.6328 0.8168 0.8156 1.6299 0.7805 0.8049 1.6417 0.8061 0.8076 1.6889 0.7654 0.8101 1.6772 0.8090 0.7670 1.6917 0.8017 0.7614 1.6245 0.8063 0.7758 1.6968 0.7934 0.8174 0.7633 0.8121 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.1677 0.1432 0.6366 0.6355 0.6723 0.1497 0.6884 0.1360 0.6893 0.6826 0.1722 0.1222 0.6967 0.6675 0.1829 0.1219 0.1323 0.1578 0.7049 0.1769 0.1142 0.6988 0.1761 0.1170 0.6393 0.7607 0.1358 0.1490 0.7086 0.6837 0.1831 0.1119 0.1303 0.6567 0.6766 0.1526 0.7714 0.6766 0.1269 0.6658 0.6357 0.1313 0.1357 0.7646 0.6309 0.6230 0.7640 0.6159 0.7592 0.6607 0.7766 0.6562 0.7621 0 27 0 38 0 42 0 44 1 9 1 22 2 11 2 19 3 4 3 7 3 44 4 13 5 6 5 8 5 32 6 28 7 28 8 37 9 10 9 42 10 40 11 12 11 30 12 31 13 14 13 15 13 21 14 34 16 17 16 18 16 35 17 19 18 40 19 20 19 21 20 25 22 23 22 24 24 34 25 26 25 27 25 41 26 31 28 29 28 30 31 32 31 33 34 35 34 36 37 38 37 39 40 41 40 43 -0.020502144 -1144.220161011351 -0.73492 -0.45678 -1.19170 1.78757 0.06995 1.85751 0.57202 0.26734 0.83936 2.36115 6.00156 Orca 5.0.4 RELEASE 1 2 8s4p1d 4s 4s2p1d 2s 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 O H H O H O H H H O H O H O H H O H H O H H O H H O H H O H H O H H O H H O H H O H H H H 1 2 2 1 2 1 2 2 2 1 2 1 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 2 2 239.99100000000004 AuxInfo=1/0/N:1;10;12;4;6;14;17;20;23;26;29;32;35;38;41/rA:45nOHHOHOHHHOHOHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHHH/rB:;;;s4;;s6;s4;s6;s2;s10;s3;s12;;s14;s14;;s17;s17;;s20;s20;;s23;s23;;s26;s26;;s29;s29;;s32;s32;;s35;s35;;s38;s38;;s41;s1;s41;s1;/rC:.3477,-1.2816,-1.407;-2.2882,-2.5326,-.7702;1.2146,2.4527,1.3501;-.743,1.0776,-2.1476;-1.3021,1.3812,-1.4081;3.7954,.5518,-1.7596;3.0866,1.2119,-1.8712;.0828,1.5921,-2.0471;3.4173,-.2826,-2.1139;-1.4979,-3.0899,-.6049;-1.3106,-2.9834,.3435;2.0272,2.7977,.9325;2.6629,2.066,1.0351;-2.1639,1.9711,.0693;-2.8521,1.3606,.4202;-2.5566,2.8498,.0778;-2.178,-.3692,3.172;-1.5334,.327,2.9588;-1.7253,-1.1881,2.8871;-.2313,1.476,1.9889;.2029,.6581,1.6543;-.8894,1.706,1.3017;-3.5599,-1.3646,-1.1664;-3.0486,-.7512,-1.7044;-3.7008,-.882,-.3276;1.0696,-.7596,1.1231;2.0072,-.4769,1.1314;.8438,-.9051,.1721;1.6528,2.3972,-1.7099;1.7782,3.2408,-2.1561;1.7413,2.5968,-.7449;3.5414,.4107,.8913;3.7112,.4164,-.0862;4.3784,.1914,1.3112;-3.8159,.1179,1.1325;-3.2666,-.1043,1.9295;-4.6687,.4185,1.4607;2.659,-1.758,-2.7036;1.7819,-1.6413,-2.2738;2.4949,-1.5843,-3.6361;-.7569,-2.5174,2.108;.0218,-1.9772,1.8571;-.3361,-1.9658,-1.2092;-.4136,-3.2106,2.6807;-.1255,-.4656,-1.6996; Method DFT(GTOs) Exchange PBE PBE kappa parameter XKappa 1.024500 XMuePBE 0.123457 Correlation PBE PBE beta parameter CBetaPBE 0.030000 LDAOpt PW91-LDA PostSCFGGA off Hybrid DFT is turned on ScalHFX 0.420000 ScalDFX 0.580000 ScalDFC 1.000000 ScalLDAC 1.000000 Perturbative correction 0.000000 Density functional embedding theory OFF RI-approximation to the Coulomb term is turned on functions 1065 RIJ-ON(X) (HFX calculated with O(N)) on functions 1065 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 150 Dim 285 ENuc 1456.3953757999 Eh CNVDIIS on DIISMaxIt 12 DIISStart 0.200000 DIISMaxEq 5 DIISBfac 1.050 DIISMaxC 10.000 CNVTRAH auto Auto Start mean grad. ratio tolernc. 1.125000 Auto Start start iteration 1 Auto Start num. interpolation iter. 10 iterations 16 iterations Maxiter - #DIIS iter Number of Davidson start vectors 2 Converg. threshold I (grad. norm) 1.000e-04 Converg. threshold II (energy diff.) 1.000e-05 Micro threshold 0.100 Minimum threshold for Micro iter. 0.010 NR start threshold (gradient norm) 0.001 Initial trust radius 0.400 Minimum AH scaling param. (alpha) 1.000 Maximum AH scaling param. (alpha) 1000.000 Orbital update algorithm Taylor David. guess on Maximum white noise 0.010 Quad. conv. algorithm NR COSX micro iterations for RIJONX calc off CNVSOSCF off CNVShift on LevelShift 0.2500 ShiftErr 0.0010 CNVZerner off CNVDamp on DampFac 0.7000 DampMax 0.9800 DampMin 0.0000 DampErr 0.1000 CNVRico off MaxIter 125 SCFMode Direct Integral package SHARK and LIBINT hybrid scheme DirectResetFreq 20 Thresh 1.000e-09 Eh TCut 1.000e-10 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-05 Eh 1-El. energy change 1.000e-02 Eh TolErr 5.000e-04 Smallest eigenvalue 3.047e-02 Time for diagonalization 0.016 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.014 sec Total time needed 0.031 sec 0 1 pbeh-3c DEFGRID2 loosescf smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 cpcm smd true smdsolvent "WATER" 239.99100000000004 AuxInfo=1/0/N:1;10;12;4;6;14;17;20;23;26;29;32;35;38;41/rA:45nOHHOHOHHHOHOHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHHH/rB:;;;s4;;s6;s4;s6;s2;s10;s3;s12;;s14;s14;;s17;s17;;s20;s20;;s23;s23;;s26;s26;;s29;s29;;s32;s32;;s35;s35;;s38;s38;;s41;s1;s41;s1;/rC:.3477,-1.2816,-1.407;-2.2882,-2.5326,-.7702;1.2146,2.4527,1.3501;-.743,1.0776,-2.1476;-1.3021,1.3812,-1.4081;3.7954,.5518,-1.7596;3.0866,1.2119,-1.8712;.0828,1.5921,-2.0471;3.4173,-.2826,-2.1139;-1.4979,-3.0899,-.6049;-1.3106,-2.9834,.3435;2.0272,2.7977,.9325;2.6629,2.066,1.0351;-2.1639,1.9711,.0693;-2.8521,1.3606,.4202;-2.5566,2.8498,.0778;-2.178,-.3692,3.172;-1.5334,.327,2.9588;-1.7253,-1.1881,2.8871;-.2313,1.476,1.9889;.2029,.6581,1.6543;-.8894,1.706,1.3017;-3.5599,-1.3646,-1.1664;-3.0486,-.7512,-1.7044;-3.7008,-.882,-.3276;1.0696,-.7596,1.1231;2.0072,-.4769,1.1314;.8438,-.9051,.1721;1.6528,2.3972,-1.7099;1.7782,3.2408,-2.1561;1.7413,2.5968,-.7449;3.5414,.4107,.8913;3.7112,.4164,-.0862;4.3784,.1914,1.3112;-3.8159,.1179,1.1325;-3.2666,-.1043,1.9295;-4.6687,.4185,1.4607;2.659,-1.758,-2.7036;1.7819,-1.6413,-2.2738;2.4949,-1.5843,-3.6361;-.7569,-2.5174,2.108;.0218,-1.9772,1.8571;-.3361,-1.9658,-1.2092;-.4136,-3.2106,2.6807;-.1255,-.4656,-1.6996; 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 3190 GEPOL Volume 1714.0211 GEPOL Surface-area 1311.1819 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.5s) Overall time for CPCM initialization 0.6s -1144.34820503 1456.39537580 -2600.74358083 -4482.27377173 1881.53019090 -0.10147529 -2281.43768665 1137.08948161 2.00638360 75.000083540465 75.000083540465 150.000167080931 -75.164038676945 -6.716319656677 -81.880358333622 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -530.4105 -530.4093 -530.4004 -530.3042 -530.2069 -530.0889 -530.0509 -530.0097 -530.0042 -529.9816 -529.9264 -529.9044 -529.7978 -529.7855 -529.7825 -30.6747 -30.5027 -30.4283 -30.2499 -30.2375 -30.1934 -30.0725 -30.0010 -29.8865 -29.7811 -29.7289 -29.6179 -29.4848 -29.3845 -29.2704 -16.4590 -16.4069 -16.1897 -16.0732 -16.0414 -16.0049 -15.9207 -15.9034 -15.8365 -15.7711 -15.7090 -15.6706 -15.6508 -15.6133 -15.5534 -13.4626 -13.3938 -13.1344 -13.0436 -12.8608 -12.5728 -12.3980 -12.3598 -12.3152 -12.1086 -11.8876 -11.7279 -11.6704 -11.5848 -11.2389 -10.3313 -10.2424 -10.2044 -10.1336 -10.1152 -10.0077 -10.0047 -9.9380 -9.9260 -9.8934 -9.8605 -9.7875 -9.7534 -9.7287 -9.6980 2.4989 3.4863 3.8445 4.1105 4.5684 4.6830 4.7872 5.3180 5.9082 6.3536 6.3579 6.6625 6.9105 7.6613 7.7058 8.0467 8.5584 8.7618 8.8852 8.9975 9.2085 9.4225 9.5032 9.6080 9.6592 9.8690 9.9509 10.1069 10.2074 10.3084 21.9907 22.2370 22.4880 22.7809 22.8356 23.0637 23.3246 23.5266 23.6746 23.7582 23.9284 24.0722 24.3396 24.7396 24.9161 25.2105 25.2444 25.5818 25.7822 25.8728 26.2902 26.3168 26.5501 26.5627 26.7001 26.8967 27.1610 27.4429 27.6150 27.7009 27.8528 28.0673 28.2890 28.5141 28.6224 28.8722 29.3055 29.8860 29.8876 30.2012 30.3184 30.5101 30.8315 31.0921 31.1823 31.3867 31.4381 31.8859 31.9289 32.2644 32.3434 32.5252 32.8465 32.9742 33.2069 33.3590 33.4891 33.5405 33.7408 33.8200 34.5799 34.6274 34.8023 35.3486 36.6333 36.9656 37.1805 38.1602 38.5813 38.9438 39.3589 39.8903 40.2280 40.4980 41.0269 46.6205 47.0049 47.6875 47.7639 48.1183 48.1564 48.2136 48.2353 48.2869 48.3430 48.3820 48.3902 48.4201 48.4339 48.4791 48.5246 48.5539 48.5697 48.6064 48.6299 48.6498 48.7098 48.7428 48.7782 48.7972 48.8599 48.8979 48.9012 48.9840 49.0039 49.0698 49.0983 49.1523 49.2144 49.3075 49.4068 49.4551 49.7293 49.9666 50.2359 50.8459 51.0931 51.3159 51.5152 52.7077 52.9491 53.0234 53.2894 53.4811 53.5272 53.7636 53.8635 54.3482 54.8549 55.0258 55.1852 55.4869 55.7329 55.7963 56.8963 67.8712 68.2719 68.4874 69.0019 69.0821 69.1585 69.5489 69.9403 70.1277 70.3713 70.6689 71.0084 71.2289 72.4878 72.9730 73.5953 73.8753 74.1102 74.4962 74.6085 74.6753 74.8555 75.1194 75.2423 75.3836 75.5571 75.7325 75.8386 76.1418 76.2609 687.2150 688.0212 688.7265 690.9190 692.0032 692.7547 693.9773 694.3470 694.8706 695.3089 695.8373 696.1676 696.5862 696.9143 697.6271 -0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 O H H O H O H H H O H O H O H H O H H O H H O H H O H H O H H O H H O H H O H H O H H H H -0.944043 0.452863 0.448615 -0.950292 0.457236 -0.948593 0.450123 0.455707 0.452096 -0.944131 0.448520 -0.935757 0.452381 -0.894011 0.476701 0.471709 -0.928387 0.445822 0.458373 -0.940892 0.457350 0.456510 -0.912507 0.455999 0.466478 -0.942927 0.468118 0.466283 -0.896240 0.467818 0.466051 -0.904813 0.466825 0.467434 -0.900540 0.474411 0.473102 -0.917694 0.466420 0.456488 -0.890596 0.474258 0.461975 0.471176 0.464581 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 O H H O H O H H H O H O H O H H O H H O H H O H H O H H O H H O H H O H H O H H O H H H H 8.9440 0.5471 0.5514 8.9503 0.5428 8.9486 0.5499 0.5443 0.5479 8.9441 0.5515 8.9358 0.5476 8.8940 0.5233 0.5283 8.9284 0.5542 0.5416 8.9409 0.5427 0.5435 8.9125 0.5440 0.5335 8.9429 0.5319 0.5337 8.8962 0.5322 0.5339 8.9048 0.5332 0.5326 8.9005 0.5256 0.5269 8.9177 0.5336 0.5435 8.8906 0.5257 0.5380 0.5288 0.5354 8.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 1.0000 1.0000 -0.9440 0.4529 0.4486 -0.9503 0.4572 -0.9486 0.4501 0.4557 0.4521 -0.9441 0.4485 -0.9358 0.4524 -0.8940 0.4767 0.4717 -0.9284 0.4458 0.4584 -0.9409 0.4573 0.4565 -0.9125 0.4560 0.4665 -0.9429 0.4681 0.4663 -0.8962 0.4678 0.4661 -0.9048 0.4668 0.4674 -0.9005 0.4744 0.4731 -0.9177 0.4664 0.4565 -0.8906 0.4743 0.4620 0.4712 0.4646 1.6445 0.8213 0.8249 1.5938 0.8133 1.5930 0.8188 0.8150 0.8248 1.5984 0.8198 1.6095 0.8163 1.6970 0.7945 0.7627 1.6207 0.8222 0.8129 1.6330 0.8166 0.8156 1.6305 0.7800 0.8046 1.6417 0.8060 0.8071 1.6890 0.7654 0.8098 1.6769 0.8087 0.7671 1.6912 0.8015 0.7614 1.6243 0.8062 0.7760 1.6961 0.7933 0.8168 0.7634 0.8122 1.6445 0.8213 0.8249 1.5938 0.8133 1.5930 0.8188 0.8150 0.8248 1.5984 0.8198 1.6095 0.8163 1.6970 0.7945 0.7627 1.6207 0.8222 0.8129 1.6330 0.8166 0.8156 1.6305 0.7800 0.8046 1.6417 0.8060 0.8071 1.6890 0.7654 0.8098 1.6769 0.8087 0.7671 1.6912 0.8015 0.7614 1.6243 0.8062 0.7760 1.6961 0.7933 0.8168 0.7634 0.8122 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.1690 0.1444 0.6349 0.6340 0.6716 0.1502 0.6878 0.1366 0.6880 0.6827 0.1738 0.1232 0.6955 0.6671 0.1836 0.1230 0.1321 0.1585 0.7049 0.1781 0.1141 0.6984 0.1769 0.1174 0.6380 0.7607 0.1358 0.1502 0.7080 0.6832 0.1841 0.1124 0.1308 0.6556 0.6765 0.1533 0.7715 0.6766 0.1264 0.6652 0.6339 0.1325 0.1360 0.7646 0.6299 0.6219 0.7640 0.6146 0.7591 0.6595 0.7768 0.6548 0.7622 0 27 0 38 0 42 0 44 1 9 1 22 2 11 2 19 3 4 3 7 3 44 4 13 5 6 5 8 5 32 6 28 7 28 8 37 9 10 9 42 10 40 11 12 11 30 12 31 13 14 13 15 13 21 14 34 16 17 16 18 16 35 17 19 18 40 19 20 19 21 20 25 22 23 22 24 24 34 25 26 25 27 25 41 26 31 28 29 28 30 31 32 31 33 34 35 34 36 37 38 37 39 40 41 40 43 -0.020537071 -1144.220212839455 -0.73609 -0.46637 -1.20246 1.83032 0.06732 1.89764 0.57056 0.26693 0.83748 2.39756 6.09412 Orca 5.0.4 RELEASE 1 2 8s4p1d 4s 4s2p1d 2s 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 O H H O H O H H H O H O H O H H O H H O H H O H H O H H O H H O H H O H H O H H O H H H H 1 2 2 1 2 1 2 2 2 1 2 1 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 2 2 239.99100000000004 AuxInfo=1/0/N:1;10;12;4;6;14;17;20;23;26;29;32;35;38;41/rA:45nOHHOHOHHHOHOHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHHH/rB:;;;s4;;s6;s4;s6;s2;s10;s3;s12;;s14;s14;;s17;s17;;s20;s20;;s23;s23;;s26;s26;;s29;s29;;s32;s32;;s35;s35;;s38;s38;;s41;s1;s41;s1;/rC:.3528,-1.2775,-1.4027;-2.2884,-2.5242,-.7722;1.2124,2.4498,1.3499;-.7363,1.0709,-2.1583;-1.299,1.3675,-1.4175;3.7945,.5485,-1.7461;3.0864,1.2098,-1.8586;.0888,1.5859,-2.0514;3.4182,-.2835,-2.1089;-1.495,-3.078,-.6083;-1.3113,-2.9758,.3419;2.0262,2.7929,.9325;2.6614,2.0611,1.037;-2.1611,1.9515,.0545;-2.8464,1.3406,.4123;-2.5581,2.8284,.0544;-2.1713,-.364,3.1753;-1.5278,.3327,2.9583;-1.7212,-1.1839,2.8891;-.2315,1.4756,1.9828;.2044,.656,1.6531;-.8886,1.7025,1.2935;-3.5752,-1.372,-1.1596;-3.0793,-.7523,-1.7052;-3.7112,-.8914,-.3188;1.0702,-.7599,1.1252;2.0085,-.479,1.1377;.8465,-.9029,.1727;1.6582,2.393,-1.708;1.7885,3.2353,-2.1552;1.7421,2.5934,-.742;3.5412,.4084,.9022;3.708,.407,-.0763;4.3794,.1918,1.3215;-3.8148,.1159,1.1399;-3.2639,-.1021,1.9382;-4.6618,.4343,1.4694;2.6497,-1.7427,-2.721;1.7764,-1.6302,-2.2814;2.4798,-1.5462,-3.648;-.7555,-2.5111,2.1088;.0227,-1.9698,1.8561;-.3328,-1.9612,-1.205;-.4113,-3.2048,2.6805;-.1198,-.4623,-1.7006; Method DFT(GTOs) Exchange PBE PBE kappa parameter XKappa 1.024500 XMuePBE 0.123457 Correlation PBE PBE beta parameter CBetaPBE 0.030000 LDAOpt PW91-LDA PostSCFGGA off Hybrid DFT is turned on ScalHFX 0.420000 ScalDFX 0.580000 ScalDFC 1.000000 ScalLDAC 1.000000 Perturbative correction 0.000000 Density functional embedding theory OFF RI-approximation to the Coulomb term is turned on functions 1065 RIJ-ON(X) (HFX calculated with O(N)) on functions 1065 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 150 Dim 285 ENuc 1457.3391774351 Eh CNVDIIS on DIISMaxIt 12 DIISStart 0.200000 DIISMaxEq 5 DIISBfac 1.050 DIISMaxC 10.000 CNVTRAH auto Auto Start mean grad. ratio tolernc. 1.125000 Auto Start start iteration 1 Auto Start num. interpolation iter. 10 iterations 16 iterations Maxiter - #DIIS iter Number of Davidson start vectors 2 Converg. threshold I (grad. norm) 1.000e-04 Converg. threshold II (energy diff.) 1.000e-05 Micro threshold 0.100 Minimum threshold for Micro iter. 0.010 NR start threshold (gradient norm) 0.001 Initial trust radius 0.400 Minimum AH scaling param. (alpha) 1.000 Maximum AH scaling param. (alpha) 1000.000 Orbital update algorithm Taylor David. guess on Maximum white noise 0.010 Quad. conv. algorithm NR COSX micro iterations for RIJONX calc off CNVSOSCF off CNVShift on LevelShift 0.2500 ShiftErr 0.0010 CNVZerner off CNVDamp on DampFac 0.7000 DampMax 0.9800 DampMin 0.0000 DampErr 0.1000 CNVRico off MaxIter 125 SCFMode Direct Integral package SHARK and LIBINT hybrid scheme DirectResetFreq 20 Thresh 1.000e-09 Eh TCut 1.000e-10 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-05 Eh 1-El. energy change 1.000e-02 Eh TolErr 5.000e-04 Smallest eigenvalue 3.030e-02 Time for diagonalization 0.016 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.015 sec Total time needed 0.032 sec 0 1 pbeh-3c DEFGRID2 loosescf smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 cpcm smd true smdsolvent "WATER" 239.99100000000004 AuxInfo=1/0/N:1;10;12;4;6;14;17;20;23;26;29;32;35;38;41/rA:45nOHHOHOHHHOHOHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHHH/rB:;;;s4;;s6;s4;s6;s2;s10;s3;s12;;s14;s14;;s17;s17;;s20;s20;;s23;s23;;s26;s26;;s29;s29;;s32;s32;;s35;s35;;s38;s38;;s41;s1;s41;s1;/rC:.3528,-1.2775,-1.4027;-2.2884,-2.5242,-.7722;1.2124,2.4498,1.3499;-.7363,1.0709,-2.1583;-1.299,1.3675,-1.4175;3.7945,.5485,-1.7461;3.0864,1.2098,-1.8586;.0888,1.5859,-2.0514;3.4182,-.2835,-2.1089;-1.495,-3.078,-.6083;-1.3113,-2.9758,.3419;2.0262,2.7929,.9325;2.6614,2.0611,1.037;-2.1611,1.9515,.0545;-2.8464,1.3406,.4123;-2.5581,2.8284,.0544;-2.1713,-.364,3.1753;-1.5278,.3327,2.9583;-1.7212,-1.1839,2.8891;-.2315,1.4756,1.9828;.2044,.656,1.6531;-.8886,1.7025,1.2935;-3.5752,-1.372,-1.1596;-3.0793,-.7523,-1.7052;-3.7112,-.8914,-.3188;1.0702,-.7599,1.1252;2.0085,-.479,1.1377;.8465,-.9029,.1727;1.6582,2.393,-1.708;1.7885,3.2353,-2.1552;1.7421,2.5934,-.742;3.5412,.4084,.9022;3.708,.407,-.0763;4.3794,.1918,1.3215;-3.8148,.1159,1.1399;-3.2639,-.1021,1.9382;-4.6618,.4343,1.4694;2.6497,-1.7427,-2.721;1.7764,-1.6302,-2.2814;2.4798,-1.5462,-3.648;-.7555,-2.5111,2.1088;.0227,-1.9698,1.8561;-.3328,-1.9612,-1.205;-.4113,-3.2048,2.6805;-.1198,-.4623,-1.7006; 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 3193 GEPOL Volume 1712.8564 GEPOL Surface-area 1309.0316 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.5s) Overall time for CPCM initialization 0.6s -1144.34858033 1457.33917744 -2601.68775777 -4484.16238974 1882.47463198 -0.10150427 -2281.42849612 1137.07991579 2.00639240 75.000091702061 75.000091702061 150.000183404122 -75.163022845914 -6.716831417618 -81.879854263532 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -530.4139 -530.4033 -530.4024 -530.3032 -530.2057 -530.0960 -530.0474 -530.0093 -529.9964 -529.9744 -529.9226 -529.9063 -529.8076 -529.7866 -529.7812 -30.6728 -30.5008 -30.4237 -30.2481 -30.2346 -30.1889 -30.0708 -29.9965 -29.8830 -29.7760 -29.7260 -29.6169 -29.4784 -29.3759 -29.2596 -16.4632 -16.3983 -16.1899 -16.0667 -16.0388 -16.0066 -15.9206 -15.9005 -15.8342 -15.7758 -15.7077 -15.6753 -15.6484 -15.6084 -15.5551 -13.4691 -13.3984 -13.1377 -13.0457 -12.8575 -12.5709 -12.3974 -12.3601 -12.3167 -12.1101 -11.8851 -11.7254 -11.6640 -11.5844 -11.2336 -10.3298 -10.2381 -10.2019 -10.1318 -10.1130 -10.0066 -10.0013 -9.9372 -9.9239 -9.8903 -9.8530 -9.7838 -9.7497 -9.7249 -9.6983 2.5034 3.4854 3.8491 4.1225 4.5717 4.6828 4.7865 5.3251 5.9043 6.3586 6.3678 6.6752 6.9061 7.6770 7.7151 8.0455 8.5603 8.7714 8.9021 9.0102 9.2202 9.4229 9.5157 9.6149 9.6756 9.8798 9.9547 10.1348 10.2275 10.3194 21.9812 22.2284 22.4708 22.7621 22.8255 23.0544 23.3175 23.5163 23.6715 23.7530 23.9261 24.0614 24.3337 24.7280 24.9023 25.2025 25.2393 25.5694 25.7750 25.8688 26.2849 26.2985 26.5314 26.5509 26.6867 26.8945 27.1569 27.4438 27.6193 27.6968 27.8556 28.0766 28.2952 28.5094 28.6105 28.8854 29.3151 29.8934 29.9011 30.2049 30.3287 30.5033 30.8599 31.1063 31.2041 31.4035 31.4661 31.9069 31.9471 32.2708 32.3493 32.5286 32.8554 32.9736 33.2236 33.3726 33.5190 33.5511 33.7668 33.8584 34.6007 34.6257 34.8193 35.3165 36.6500 37.0088 37.1943 38.1910 38.5728 38.9557 39.3175 39.9059 40.2225 40.5044 41.0125 46.6340 47.0060 47.6875 47.7630 48.1286 48.1633 48.2179 48.2373 48.2914 48.3434 48.3867 48.3945 48.4233 48.4375 48.4815 48.5271 48.5549 48.5721 48.6075 48.6332 48.6554 48.7164 48.7432 48.7743 48.7984 48.8680 48.8992 48.9039 48.9858 49.0037 49.0630 49.1071 49.1537 49.2077 49.3064 49.4066 49.4490 49.7304 49.9676 50.2447 50.8360 51.1085 51.3109 51.5203 52.6954 52.9319 53.0086 53.2904 53.4698 53.5223 53.7422 53.8552 54.3382 54.8577 55.0151 55.1682 55.4836 55.7250 55.7677 56.8894 67.8671 68.2632 68.5031 69.0205 69.0903 69.1914 69.5732 69.9375 70.1337 70.3504 70.7144 71.0189 71.2467 72.4950 73.0476 73.6646 73.9235 74.1398 74.4934 74.6317 74.6812 74.8761 75.1567 75.3016 75.3864 75.5931 75.7567 75.8661 76.1747 76.3089 687.2236 688.0268 688.7475 690.9410 692.0449 692.7801 693.9794 694.3791 694.8977 695.3245 695.8474 696.2102 696.6262 696.9469 697.6831 -0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 O H H O H O H H H O H O H O H H O H H O H H O H H O H H O H H O H H O H H O H H O H H H H -0.945050 0.453104 0.448924 -0.950391 0.457695 -0.949220 0.450201 0.455669 0.452097 -0.943776 0.448577 -0.936220 0.452381 -0.894374 0.476927 0.471685 -0.928819 0.446027 0.458467 -0.940861 0.457663 0.456584 -0.912074 0.456354 0.466662 -0.943263 0.468360 0.466686 -0.896398 0.467846 0.466260 -0.905002 0.467050 0.467446 -0.900748 0.474467 0.473082 -0.917991 0.466459 0.456294 -0.891218 0.474473 0.462439 0.471001 0.464521 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 O H H O H O H H H O H O H O H H O H H O H H O H H O H H O H H O H H O H H O H H O H H H H 8.9450 0.5469 0.5511 8.9504 0.5423 8.9492 0.5498 0.5443 0.5479 8.9438 0.5514 8.9362 0.5476 8.8944 0.5231 0.5283 8.9288 0.5540 0.5415 8.9409 0.5423 0.5434 8.9121 0.5436 0.5333 8.9433 0.5316 0.5333 8.8964 0.5322 0.5337 8.9050 0.5329 0.5326 8.9007 0.5255 0.5269 8.9180 0.5335 0.5437 8.8912 0.5255 0.5376 0.5290 0.5355 8.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 1.0000 1.0000 -0.9450 0.4531 0.4489 -0.9504 0.4577 -0.9492 0.4502 0.4557 0.4521 -0.9438 0.4486 -0.9362 0.4524 -0.8944 0.4769 0.4717 -0.9288 0.4460 0.4585 -0.9409 0.4577 0.4566 -0.9121 0.4564 0.4667 -0.9433 0.4684 0.4667 -0.8964 0.4678 0.4663 -0.9050 0.4671 0.4674 -0.9007 0.4745 0.4731 -0.9180 0.4665 0.4563 -0.8912 0.4745 0.4624 0.4710 0.4645 1.6437 0.8211 0.8247 1.5943 0.8129 1.5925 0.8189 0.8150 0.8249 1.5992 0.8196 1.6092 0.8165 1.6970 0.7944 0.7627 1.6204 0.8222 0.8130 1.6336 0.8163 0.8155 1.6312 0.7794 0.8043 1.6418 0.8058 0.8067 1.6891 0.7654 0.8096 1.6770 0.8084 0.7671 1.6911 0.8014 0.7614 1.6240 0.8063 0.7762 1.6954 0.7932 0.8163 0.7636 0.8123 1.6437 0.8211 0.8247 1.5943 0.8129 1.5925 0.8189 0.8150 0.8249 1.5992 0.8196 1.6092 0.8165 1.6970 0.7944 0.7627 1.6204 0.8222 0.8130 1.6336 0.8163 0.8155 1.6312 0.7794 0.8043 1.6418 0.8058 0.8067 1.6891 0.7654 0.8096 1.6770 0.8084 0.7671 1.6911 0.8014 0.7614 1.6240 0.8063 0.7762 1.6954 0.7932 0.8163 0.7636 0.8123 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.1700 0.1455 0.6332 0.6322 0.6709 0.1507 0.6869 0.1373 0.6866 0.6829 0.1758 0.1243 0.6944 0.6668 0.1841 0.1242 0.1319 0.1589 0.7049 0.1793 0.1139 0.6979 0.1776 0.1179 0.6365 0.7607 0.1357 0.1513 0.7073 0.6826 0.1847 0.1130 0.1314 0.6546 0.6765 0.1539 0.7716 0.6769 0.1257 0.6646 0.6324 0.1337 0.1364 0.7645 0.6289 0.6210 0.7640 0.6139 0.7591 0.6584 0.7769 0.6534 0.7624 0 27 0 38 0 42 0 44 1 9 1 22 2 11 2 19 3 4 3 7 3 44 4 13 5 6 5 8 5 32 6 28 7 28 8 37 9 10 9 42 10 40 11 12 11 30 12 31 13 14 13 15 13 21 14 34 16 17 16 18 16 35 17 19 18 40 19 20 19 21 20 25 22 23 22 24 24 34 25 26 25 27 25 41 26 31 28 29 28 30 31 32 31 33 34 35 34 36 37 38 37 39 40 41 40 43 -0.020568136 -1144.220249309004 -0.75050 -0.47704 -1.22754 1.85057 0.06550 1.91607 0.57463 0.26628 0.84091 2.42596 6.16630 Orca 5.0.4 RELEASE 1 2 8s4p1d 4s 4s2p1d 2s 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 O H H O H O H H H O H O H O H H O H H O H H O H H O H H O H H O H H O H H O H H O H H H H 1 2 2 1 2 1 2 2 2 1 2 1 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 2 2 239.99100000000004 AuxInfo=1/0/N:1;10;12;4;6;14;17;20;23;26;29;32;35;38;41/rA:45nOHHOHOHHHOHOHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHHH/rB:;;;s4;;s6;s4;s6;s2;s10;s3;s12;;s14;s14;;s17;s17;;s20;s20;;s23;s23;;s26;s26;;s29;s29;;s32;s32;;s35;s35;;s38;s38;;s41;s1;s41;s1;/rC:.3504,-1.2773,-1.4047;-2.2896,-2.5252,-.7707;1.2121,2.4507,1.3513;-.7346,1.0708,-2.1612;-1.2987,1.3672,-1.4214;3.7969,.5472,-1.7445;3.0904,1.2104,-1.8563;.091,1.5847,-2.0522;3.4196,-.2829,-2.1102;-1.4961,-3.0784,-.6058;-1.3133,-2.9748,.3445;2.0265,2.7932,.9343;2.6615,2.0611,1.0385;-2.1609,1.9483,.0516;-2.8463,1.3381,.4103;-2.5583,2.8249,.0509;-2.1693,-.3621,3.1759;-1.5271,.3353,2.9578;-1.7199,-1.1825,2.8904;-.2308,1.4764,1.9823;.2056,.6568,1.6538;-.8875,1.7031,1.2927;-3.5767,-1.3736,-1.1587;-3.0821,-.7529,-1.7034;-3.7154,-.8932,-.3184;1.0711,-.761,1.1247;2.0095,-.4801,1.1377;.847,-.9026,.1725;1.6607,2.3926,-1.7072;1.7896,3.2338,-2.1569;1.7446,2.5947,-.7416;3.5415,.4079,.9049;3.7102,.4081,-.0731;4.3792,.19,1.3248;-3.8165,.1172,1.1408;-3.2654,-.1027,1.9382;-4.6641,.4302,1.4719;2.6478,-1.7383,-2.7257;1.7749,-1.6265,-2.2857;2.4784,-1.5411,-3.6517;-.7553,-2.5107,2.111;.0233,-1.9707,1.857;-.3351,-1.9603,-1.205;-.4126,-3.2059,2.6819;-.122,-.4621,-1.7037; Method DFT(GTOs) Exchange PBE PBE kappa parameter XKappa 1.024500 XMuePBE 0.123457 Correlation PBE PBE beta parameter CBetaPBE 0.030000 LDAOpt PW91-LDA PostSCFGGA off Hybrid DFT is turned on ScalHFX 0.420000 ScalDFX 0.580000 ScalDFC 1.000000 ScalLDAC 1.000000 Perturbative correction 0.000000 Density functional embedding theory OFF RI-approximation to the Coulomb term is turned on functions 1065 RIJ-ON(X) (HFX calculated with O(N)) on functions 1065 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 150 Dim 285 ENuc 1457.0919332828 Eh CNVDIIS on DIISMaxIt 12 DIISStart 0.200000 DIISMaxEq 5 DIISBfac 1.050 DIISMaxC 10.000 CNVTRAH auto Auto Start mean grad. ratio tolernc. 1.125000 Auto Start start iteration 1 Auto Start num. interpolation iter. 10 iterations 16 iterations Maxiter - #DIIS iter Number of Davidson start vectors 2 Converg. threshold I (grad. norm) 1.000e-04 Converg. threshold II (energy diff.) 1.000e-05 Micro threshold 0.100 Minimum threshold for Micro iter. 0.010 NR start threshold (gradient norm) 0.001 Initial trust radius 0.400 Minimum AH scaling param. (alpha) 1.000 Maximum AH scaling param. (alpha) 1000.000 Orbital update algorithm Taylor David. guess on Maximum white noise 0.010 Quad. conv. algorithm NR COSX micro iterations for RIJONX calc off CNVSOSCF off CNVShift on LevelShift 0.2500 ShiftErr 0.0010 CNVZerner off CNVDamp on DampFac 0.7000 DampMax 0.9800 DampMin 0.0000 DampErr 0.1000 CNVRico off MaxIter 125 SCFMode Direct Integral package SHARK and LIBINT hybrid scheme DirectResetFreq 20 Thresh 1.000e-09 Eh TCut 1.000e-10 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-05 Eh 1-El. energy change 1.000e-02 Eh TolErr 5.000e-04 Smallest eigenvalue 3.039e-02 Time for diagonalization 0.016 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.014 sec Total time needed 0.031 sec 0 1 pbeh-3c DEFGRID2 loosescf smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 cpcm smd true smdsolvent "WATER" 239.99100000000004 AuxInfo=1/0/N:1;10;12;4;6;14;17;20;23;26;29;32;35;38;41/rA:45nOHHOHOHHHOHOHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHHH/rB:;;;s4;;s6;s4;s6;s2;s10;s3;s12;;s14;s14;;s17;s17;;s20;s20;;s23;s23;;s26;s26;;s29;s29;;s32;s32;;s35;s35;;s38;s38;;s41;s1;s41;s1;/rC:.3504,-1.2773,-1.4047;-2.2896,-2.5252,-.7707;1.2121,2.4507,1.3513;-.7346,1.0708,-2.1612;-1.2987,1.3672,-1.4214;3.7969,.5472,-1.7445;3.0904,1.2104,-1.8563;.091,1.5847,-2.0522;3.4196,-.2829,-2.1102;-1.4961,-3.0784,-.6058;-1.3133,-2.9748,.3445;2.0265,2.7932,.9343;2.6615,2.0611,1.0385;-2.1609,1.9483,.0516;-2.8463,1.3381,.4103;-2.5583,2.8249,.0509;-2.1693,-.3621,3.1759;-1.5271,.3353,2.9578;-1.7199,-1.1825,2.8904;-.2308,1.4764,1.9823;.2056,.6568,1.6538;-.8875,1.7031,1.2927;-3.5767,-1.3736,-1.1587;-3.0821,-.7529,-1.7034;-3.7154,-.8932,-.3184;1.0711,-.761,1.1247;2.0095,-.4801,1.1377;.847,-.9026,.1725;1.6607,2.3926,-1.7072;1.7896,3.2338,-2.1569;1.7446,2.5947,-.7416;3.5415,.4079,.9049;3.7102,.4081,-.0731;4.3792,.19,1.3248;-3.8165,.1172,1.1408;-3.2654,-.1027,1.9382;-4.6641,.4302,1.4719;2.6478,-1.7383,-2.7257;1.7749,-1.6265,-2.2857;2.4784,-1.5411,-3.6517;-.7553,-2.5107,2.111;.0233,-1.9707,1.857;-.3351,-1.9603,-1.205;-.4126,-3.2059,2.6819;-.122,-.4621,-1.7037; 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 3193 GEPOL Volume 1713.0206 GEPOL Surface-area 1309.2886 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.5s) Overall time for CPCM initialization 0.6s -1144.34857581 1457.09193328 -2601.44050910 -4483.67336462 1882.23285552 -0.10139762 -2281.42868179 1137.08010598 2.00639222 75.000094516823 75.000094516823 150.000189033646 -75.163098438135 -6.716751438135 -81.879849876269 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -530.4120 -530.3980 -530.3971 -530.3017 -530.2051 -530.1000 -530.0436 -530.0134 -529.9873 -529.9775 -529.9220 -529.9182 -529.8077 -529.7794 -529.7767 -30.6732 -30.5005 -30.4215 -30.2455 -30.2370 -30.1890 -30.0765 -29.9960 -29.8887 -29.7767 -29.7265 -29.6169 -29.4802 -29.3772 -29.2577 -16.4647 -16.4008 -16.1919 -16.0639 -16.0374 -16.0081 -15.9223 -15.9079 -15.8402 -15.7807 -15.7093 -15.6735 -15.6492 -15.6066 -15.5580 -13.4679 -13.3976 -13.1357 -13.0430 -12.8551 -12.5706 -12.3970 -12.3577 -12.3154 -12.1101 -11.8872 -11.7261 -11.6621 -11.5854 -11.2327 -10.3310 -10.2366 -10.2006 -10.1313 -10.1132 -10.0066 -10.0000 -9.9383 -9.9250 -9.8906 -9.8558 -9.7836 -9.7511 -9.7225 -9.6977 2.5037 3.4851 3.8491 4.1238 4.5727 4.6848 4.7865 5.3261 5.9051 6.3583 6.3682 6.6751 6.9042 7.6769 7.7131 8.0450 8.5565 8.7711 8.9035 9.0089 9.2167 9.4207 9.5150 9.6107 9.6716 9.8770 9.9503 10.1326 10.2227 10.3187 21.9857 22.2293 22.4730 22.7674 22.8311 23.0564 23.3228 23.5183 23.6718 23.7539 23.9311 24.0652 24.3350 24.7284 24.9026 25.2089 25.2372 25.5684 25.7752 25.8698 26.2857 26.2945 26.5261 26.5522 26.6871 26.8962 27.1542 27.4467 27.6192 27.6998 27.8548 28.0757 28.2963 28.5035 28.6044 28.8847 29.3104 29.8886 29.8998 30.1986 30.3294 30.5007 30.8596 31.1050 31.2082 31.4008 31.4618 31.8997 31.9460 32.2733 32.3488 32.5277 32.8518 32.9632 33.2197 33.3641 33.5136 33.5538 33.7586 33.8556 34.6011 34.6238 34.8193 35.3165 36.6465 37.0051 37.1839 38.1956 38.5744 38.9543 39.3159 39.8989 40.2186 40.4940 41.0100 46.6263 47.0027 47.6891 47.7601 48.1304 48.1646 48.2155 48.2363 48.2919 48.3433 48.3887 48.3955 48.4232 48.4379 48.4818 48.5260 48.5552 48.5704 48.6072 48.6322 48.6542 48.7151 48.7435 48.7708 48.7988 48.8671 48.8978 48.9031 48.9832 49.0041 49.0631 49.1017 49.1522 49.2086 49.3035 49.4032 49.4449 49.7342 49.9670 50.2513 50.8391 51.1095 51.3124 51.5221 52.7054 52.9364 53.0156 53.2972 53.4724 53.5242 53.7466 53.8605 54.3380 54.8592 55.0136 55.1682 55.4814 55.7284 55.7635 56.8849 67.8586 68.2593 68.5024 69.0313 69.0995 69.1880 69.5800 69.9470 70.1313 70.3525 70.7161 71.0049 71.2343 72.4722 73.0545 73.6665 73.9309 74.1520 74.4828 74.6406 74.6738 74.8629 75.1607 75.2758 75.3952 75.5816 75.7439 75.8465 76.1594 76.3024 687.2193 688.0241 688.7451 690.9325 692.0428 692.7709 693.9718 694.3728 694.8831 695.3183 695.8364 696.2057 696.6185 696.9340 697.6823 0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 O H H O H O H H H O H O H O H H O H H O H H O H H O H H O H H O H H O H H O H H O H H H H -0.945095 0.453121 0.448965 -0.950204 0.457680 -0.949283 0.450157 0.455633 0.452104 -0.943835 0.448549 -0.936316 0.452378 -0.894361 0.476917 0.471615 -0.929038 0.446029 0.458442 -0.940669 0.457696 0.456657 -0.911930 0.456393 0.466625 -0.943257 0.468390 0.466575 -0.896385 0.467838 0.466278 -0.904858 0.467041 0.467454 -0.900531 0.474386 0.473021 -0.918011 0.466453 0.456329 -0.891146 0.474476 0.462307 0.470986 0.464426 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 O H H O H O H H H O H O H O H H O H H O H H O H H O H H O H H O H H O H H O H H O H H H H 8.9451 0.5469 0.5510 8.9502 0.5423 8.9493 0.5498 0.5444 0.5479 8.9438 0.5515 8.9363 0.5476 8.8944 0.5231 0.5284 8.9290 0.5540 0.5416 8.9407 0.5423 0.5433 8.9119 0.5436 0.5334 8.9433 0.5316 0.5334 8.8964 0.5322 0.5337 8.9049 0.5330 0.5325 8.9005 0.5256 0.5270 8.9180 0.5335 0.5437 8.8911 0.5255 0.5377 0.5290 0.5356 8.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 1.0000 1.0000 -0.9451 0.4531 0.4490 -0.9502 0.4577 -0.9493 0.4502 0.4556 0.4521 -0.9438 0.4485 -0.9363 0.4524 -0.8944 0.4769 0.4716 -0.9290 0.4460 0.4584 -0.9407 0.4577 0.4567 -0.9119 0.4564 0.4666 -0.9433 0.4684 0.4666 -0.8964 0.4678 0.4663 -0.9049 0.4670 0.4675 -0.9005 0.4744 0.4730 -0.9180 0.4665 0.4563 -0.8911 0.4745 0.4623 0.4710 0.4644 1.6435 0.8211 0.8247 1.5945 0.8130 1.5923 0.8189 0.8150 0.8249 1.5991 0.8196 1.6090 0.8165 1.6970 0.7945 0.7627 1.6200 0.8222 0.8130 1.6340 0.8163 0.8154 1.6314 0.7794 0.8043 1.6417 0.8058 0.8069 1.6890 0.7654 0.8096 1.6772 0.8084 0.7671 1.6913 0.8015 0.7615 1.6240 0.8064 0.7761 1.6954 0.7932 0.8164 0.7636 0.8124 1.6435 0.8211 0.8247 1.5945 0.8130 1.5923 0.8189 0.8150 0.8249 1.5991 0.8196 1.6090 0.8165 1.6970 0.7945 0.7627 1.6200 0.8222 0.8130 1.6340 0.8163 0.8154 1.6314 0.7794 0.8043 1.6417 0.8058 0.8069 1.6890 0.7654 0.8096 1.6772 0.8084 0.7671 1.6913 0.8015 0.7615 1.6240 0.8064 0.7761 1.6954 0.7932 0.8164 0.7636 0.8124 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.1698 0.1455 0.6335 0.6320 0.6710 0.1506 0.6868 0.1374 0.6865 0.6829 0.1760 0.1243 0.6944 0.6668 0.1839 0.1241 0.1318 0.1589 0.7049 0.1792 0.1139 0.6980 0.1775 0.1178 0.6366 0.7608 0.1355 0.1513 0.7073 0.6826 0.1843 0.1130 0.1314 0.6547 0.6766 0.1537 0.7716 0.6772 0.1254 0.6645 0.6328 0.1336 0.1365 0.7645 0.6290 0.6213 0.7640 0.6144 0.7592 0.6585 0.7768 0.6535 0.7623 0 27 0 38 0 42 0 44 1 9 1 22 2 11 2 19 3 4 3 7 3 44 4 13 5 6 5 8 5 32 6 28 7 28 8 37 9 10 9 42 10 40 11 12 11 30 12 31 13 14 13 15 13 21 14 34 16 17 16 18 16 35 17 19 18 40 19 20 19 21 20 25 22 23 22 24 24 34 25 26 25 27 25 41 26 31 28 29 28 30 31 32 31 33 34 35 34 36 37 38 37 39 40 41 40 43 -0.020557865 -1144.220301739406 -0.75749 -0.47791 -1.23540 1.84894 0.06584 1.91479 0.57326 0.26609 0.83935 2.42840 6.17250 Orca 5.0.4 RELEASE 1 2 8s4p1d 4s 4s2p1d 2s 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 O H H O H O H H H O H O H O H H O H H O H H O H H O H H O H H O H H O H H O H H O H H H H 1 2 2 1 2 1 2 2 2 1 2 1 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 2 2 239.99100000000004 AuxInfo=1/0/N:1;10;12;4;6;14;17;20;23;26;29;32;35;38;41/rA:45nOHHOHOHHHOHOHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHHH/rB:;;;s4;;s6;s4;s6;s2;s10;s3;s12;;s14;s14;;s17;s17;;s20;s20;;s23;s23;;s26;s26;;s29;s29;;s32;s32;;s35;s35;;s38;s38;;s41;s1;s41;s1;/rC:.3486,-1.2762,-1.4063;-2.2933,-2.5228,-.7648;1.212,2.4509,1.3528;-.7291,1.0676,-2.1698;-1.2946,1.3636,-1.4309;3.8014,.5445,-1.737;3.0964,1.2092,-1.8495;.0952,1.5838,-2.0611;3.4235,-.2835,-2.1064;-1.4985,-3.0749,-.6029;-1.314,-2.9726,.3471;2.0272,2.7926,.9365;2.6629,2.0615,1.0435;-2.16,1.9338,.0416;-2.8454,1.3251,.4028;-2.5599,2.8092,.035;-2.1642,-.3574,3.1784;-1.5236,.3407,2.9585;-1.716,-1.1785,2.893;-.2298,1.4779,1.9787;.2078,.6585,1.6524;-.8863,1.7021,1.2886;-3.5879,-1.3807,-1.1539;-3.1007,-.7581,-1.7024;-3.7239,-.9,-.3137;1.0726,-.7624,1.125;2.0111,-.4821,1.1408;.85,-.904,.1727;1.6661,2.39,-1.7057;1.7992,3.2304,-2.1557;1.7484,2.5907,-.7398;3.5423,.4064,.9141;3.7121,.4049,-.0635;4.3802,.1894,1.3342;-3.8192,.1145,1.1458;-3.2677,-.1002,1.9437;-4.6633,.4373,1.4779;2.6408,-1.7251,-2.7429;1.771,-1.6179,-2.2958;2.4686,-1.509,-3.6645;-.7549,-2.5095,2.1138;.023,-1.9683,1.8601;-.3378,-1.9588,-1.207;-.4134,-3.2043,2.6857;-.1224,-.4605,-1.7075; Method DFT(GTOs) Exchange PBE PBE kappa parameter XKappa 1.024500 XMuePBE 0.123457 Correlation PBE PBE beta parameter CBetaPBE 0.030000 LDAOpt PW91-LDA PostSCFGGA off Hybrid DFT is turned on ScalHFX 0.420000 ScalDFX 0.580000 ScalDFC 1.000000 ScalLDAC 1.000000 Perturbative correction 0.000000 Density functional embedding theory OFF RI-approximation to the Coulomb term is turned on functions 1065 RIJ-ON(X) (HFX calculated with O(N)) on functions 1065 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 150 Dim 285 ENuc 1456.8492300732 Eh CNVDIIS on DIISMaxIt 12 DIISStart 0.200000 DIISMaxEq 5 DIISBfac 1.050 DIISMaxC 10.000 CNVTRAH auto Auto Start mean grad. ratio tolernc. 1.125000 Auto Start start iteration 1 Auto Start num. interpolation iter. 10 iterations 16 iterations Maxiter - #DIIS iter Number of Davidson start vectors 2 Converg. threshold I (grad. norm) 1.000e-04 Converg. threshold II (energy diff.) 1.000e-05 Micro threshold 0.100 Minimum threshold for Micro iter. 0.010 NR start threshold (gradient norm) 0.001 Initial trust radius 0.400 Minimum AH scaling param. (alpha) 1.000 Maximum AH scaling param. (alpha) 1000.000 Orbital update algorithm Taylor David. guess on Maximum white noise 0.010 Quad. conv. algorithm NR COSX micro iterations for RIJONX calc off CNVSOSCF off CNVShift on LevelShift 0.2500 ShiftErr 0.0010 CNVZerner off CNVDamp on DampFac 0.7000 DampMax 0.9800 DampMin 0.0000 DampErr 0.1000 CNVRico off MaxIter 125 SCFMode Direct Integral package SHARK and LIBINT hybrid scheme DirectResetFreq 20 Thresh 1.000e-09 Eh TCut 1.000e-10 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-05 Eh 1-El. energy change 1.000e-02 Eh TolErr 5.000e-04 Smallest eigenvalue 3.048e-02 Time for diagonalization 0.016 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.014 sec Total time needed 0.031 sec 0 1 pbeh-3c DEFGRID2 loosescf smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 cpcm smd true smdsolvent "WATER" 239.99100000000004 AuxInfo=1/0/N:1;10;12;4;6;14;17;20;23;26;29;32;35;38;41/rA:45nOHHOHOHHHOHOHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHHH/rB:;;;s4;;s6;s4;s6;s2;s10;s3;s12;;s14;s14;;s17;s17;;s20;s20;;s23;s23;;s26;s26;;s29;s29;;s32;s32;;s35;s35;;s38;s38;;s41;s1;s41;s1;/rC:.3486,-1.2762,-1.4063;-2.2933,-2.5228,-.7648;1.212,2.4509,1.3528;-.7291,1.0676,-2.1698;-1.2946,1.3636,-1.4309;3.8014,.5445,-1.737;3.0964,1.2092,-1.8495;.0952,1.5838,-2.0611;3.4235,-.2835,-2.1064;-1.4985,-3.0749,-.6029;-1.314,-2.9726,.3471;2.0272,2.7926,.9365;2.6629,2.0615,1.0435;-2.16,1.9338,.0416;-2.8454,1.3251,.4028;-2.5599,2.8092,.035;-2.1642,-.3574,3.1784;-1.5236,.3407,2.9585;-1.716,-1.1785,2.893;-.2298,1.4779,1.9787;.2078,.6585,1.6524;-.8863,1.7021,1.2886;-3.5879,-1.3807,-1.1539;-3.1007,-.7581,-1.7024;-3.7239,-.9,-.3137;1.0726,-.7624,1.125;2.0111,-.4821,1.1408;.85,-.904,.1727;1.6661,2.39,-1.7057;1.7992,3.2304,-2.1557;1.7484,2.5907,-.7398;3.5423,.4064,.9141;3.7121,.4049,-.0635;4.3802,.1894,1.3342;-3.8192,.1145,1.1458;-3.2677,-.1002,1.9437;-4.6633,.4373,1.4779;2.6408,-1.7251,-2.7429;1.771,-1.6179,-2.2958;2.4686,-1.509,-3.6645;-.7549,-2.5095,2.1138;.023,-1.9683,1.8601;-.3378,-1.9588,-1.207;-.4134,-3.2043,2.6857;-.1224,-.4605,-1.7075; 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 3196 GEPOL Volume 1712.9197 GEPOL Surface-area 1308.9430 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.5s) Overall time for CPCM initialization 0.6s -1144.34853136 1456.84923007 -2601.19776144 -4483.19963743 1882.00187599 -0.10148912 -2281.42816756 1137.07963619 2.00639260 75.000094516444 75.000094516444 150.000189032889 -75.163363604838 -6.716716617253 -81.880080222091 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -530.4116 -530.4020 -530.3971 -530.3013 -530.2095 -530.0976 -530.0361 -530.0111 -529.9773 -529.9747 -529.9200 -529.9162 -529.8045 -529.7857 -529.7751 -30.6729 -30.4991 -30.4202 -30.2412 -30.2389 -30.1898 -30.0746 -29.9959 -29.8893 -29.7748 -29.7254 -29.6182 -29.4819 -29.3761 -29.2547 -16.4686 -16.3935 -16.1925 -16.0594 -16.0370 -16.0109 -15.9230 -15.9058 -15.8387 -15.7835 -15.7118 -15.6798 -15.6500 -15.6033 -15.5604 -13.4693 -13.3973 -13.1338 -13.0424 -12.8483 -12.5717 -12.3930 -12.3572 -12.3143 -12.1081 -11.8881 -11.7243 -11.6607 -11.5885 -11.2310 -10.3337 -10.2361 -10.2002 -10.1321 -10.1134 -10.0065 -9.9983 -9.9376 -9.9258 -9.8894 -9.8509 -9.7828 -9.7505 -9.7230 -9.6948 2.5055 3.4821 3.8506 4.1281 4.5729 4.6842 4.7848 5.3291 5.9004 6.3623 6.3700 6.6745 6.8972 7.6755 7.7108 8.0410 8.5521 8.7709 8.9080 9.0070 9.2157 9.4204 9.5152 9.6049 9.6695 9.8766 9.9460 10.1345 10.2253 10.3222 21.9874 22.2295 22.4682 22.7661 22.8338 23.0534 23.3213 23.5191 23.6718 23.7599 23.9366 24.0669 24.3383 24.7277 24.9004 25.2136 25.2283 25.5647 25.7743 25.8646 26.2776 26.2860 26.5216 26.5496 26.6875 26.8976 27.1530 27.4514 27.6206 27.7034 27.8565 28.0774 28.2990 28.4923 28.6014 28.8947 29.3072 29.8819 29.9001 30.2019 30.3345 30.4980 30.8619 31.1055 31.2174 31.3959 31.4613 31.8897 31.9583 32.2612 32.3521 32.5260 32.8479 32.9513 33.2147 33.3494 33.5099 33.5500 33.7609 33.8596 34.6054 34.6189 34.8178 35.2916 36.6472 37.0129 37.1733 38.2059 38.5765 38.9537 39.2997 39.8983 40.1952 40.4843 41.0111 46.6148 46.9954 47.6873 47.7531 48.1323 48.1699 48.2156 48.2352 48.2932 48.3424 48.3907 48.3968 48.4253 48.4376 48.4842 48.5275 48.5531 48.5715 48.6106 48.6323 48.6560 48.7152 48.7397 48.7678 48.8004 48.8686 48.8983 48.9041 48.9826 49.0049 49.0565 49.1019 49.1517 49.2054 49.3014 49.4008 49.4417 49.7388 49.9691 50.2566 50.8411 51.1171 51.3153 51.5267 52.7148 52.9375 53.0175 53.2988 53.4750 53.5293 53.7470 53.8700 54.3397 54.8627 55.0139 55.1618 55.4759 55.7317 55.7405 56.8751 67.8621 68.2598 68.4929 69.0124 69.0923 69.1905 69.5733 69.9413 70.1199 70.3627 70.7114 70.9832 71.2158 72.4456 73.0694 73.6859 73.9317 74.1605 74.4568 74.6531 74.6813 74.8710 75.1689 75.2542 75.3905 75.5723 75.7424 75.8458 76.1499 76.3170 687.2147 688.0216 688.7520 690.9273 692.0462 692.7595 693.9588 694.3742 694.8741 695.3188 695.8272 696.2062 696.6092 696.9263 697.6757 0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 O H H O H O H H H O H O H O H H O H H O H H O H H O H H O H H O H H O H H O H H O H H H H -0.945589 0.453097 0.449251 -0.949943 0.457923 -0.949397 0.449985 0.455587 0.452042 -0.943906 0.448439 -0.936497 0.452294 -0.894288 0.476939 0.471520 -0.929399 0.446138 0.458297 -0.940098 0.457694 0.456712 -0.911530 0.456611 0.466665 -0.943062 0.468528 0.466315 -0.896426 0.467862 0.466205 -0.904594 0.466978 0.467531 -0.900370 0.474177 0.473007 -0.918061 0.466190 0.456368 -0.891292 0.474510 0.462120 0.471011 0.464456 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 O H H O H O H H H O H O H O H H O H H O H H O H H O H H O H H O H H O H H O H H O H H H H 8.9456 0.5469 0.5507 8.9499 0.5421 8.9494 0.5500 0.5444 0.5480 8.9439 0.5516 8.9365 0.5477 8.8943 0.5231 0.5285 8.9294 0.5539 0.5417 8.9401 0.5423 0.5433 8.9115 0.5434 0.5333 8.9431 0.5315 0.5337 8.8964 0.5321 0.5338 8.9046 0.5330 0.5325 8.9004 0.5258 0.5270 8.9181 0.5338 0.5436 8.8913 0.5255 0.5379 0.5290 0.5355 8.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 1.0000 1.0000 -0.9456 0.4531 0.4493 -0.9499 0.4579 -0.9494 0.4500 0.4556 0.4520 -0.9439 0.4484 -0.9365 0.4523 -0.8943 0.4769 0.4715 -0.9294 0.4461 0.4583 -0.9401 0.4577 0.4567 -0.9115 0.4566 0.4667 -0.9431 0.4685 0.4663 -0.8964 0.4679 0.4662 -0.9046 0.4670 0.4675 -0.9004 0.4742 0.4730 -0.9181 0.4662 0.4564 -0.8913 0.4745 0.4621 0.4710 0.4645 1.6429 0.8211 0.8244 1.5951 0.8128 1.5921 0.8191 0.8150 0.8249 1.5988 0.8197 1.6089 0.8165 1.6972 0.7945 0.7627 1.6193 0.8221 0.8132 1.6349 0.8164 0.8153 1.6320 0.7790 0.8042 1.6419 0.8057 0.8073 1.6889 0.7654 0.8097 1.6777 0.8084 0.7670 1.6914 0.8017 0.7615 1.6238 0.8068 0.7761 1.6952 0.7932 0.8165 0.7636 0.8123 1.6429 0.8211 0.8244 1.5951 0.8128 1.5921 0.8191 0.8150 0.8249 1.5988 0.8197 1.6089 0.8165 1.6972 0.7945 0.7627 1.6193 0.8221 0.8132 1.6349 0.8164 0.8153 1.6320 0.7790 0.8042 1.6419 0.8057 0.8073 1.6889 0.7654 0.8097 1.6777 0.8084 0.7670 1.6914 0.8017 0.7615 1.6238 0.8068 0.7761 1.6952 0.7932 0.8165 0.7636 0.8123 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.1694 0.1458 0.6339 0.6310 0.6709 0.1507 0.6862 0.1377 0.6860 0.6834 0.1770 0.1248 0.6943 0.6672 0.1832 0.1244 0.1314 0.1586 0.7051 0.1788 0.1139 0.6983 0.1775 0.1175 0.6367 0.7609 0.1351 0.1512 0.7072 0.6827 0.1837 0.1130 0.1314 0.6550 0.6770 0.1535 0.7717 0.6778 0.1247 0.6642 0.6335 0.1337 0.1367 0.7645 0.6291 0.6220 0.7639 0.6153 0.7592 0.6586 0.7768 0.6533 0.7623 0 27 0 38 0 42 0 44 1 9 1 22 2 11 2 19 3 4 3 7 3 44 4 13 5 6 5 8 5 32 6 28 7 28 8 37 9 10 9 42 10 40 11 12 11 30 12 31 13 14 13 15 13 21 14 34 16 17 16 18 16 35 17 19 18 40 19 20 19 21 20 25 22 23 22 24 24 34 25 26 25 27 25 41 26 31 28 29 28 30 31 32 31 33 34 35 34 36 37 38 37 39 40 41 40 43 -0.020547993 -1144.220277088240 -0.75898 -0.48195 -1.24093 1.87701 0.07017 1.94718 0.57881 0.26751 0.84632 2.45920 6.25079 Orca 5.0.4 RELEASE 1 2 8s4p1d 4s 4s2p1d 2s 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 O H H O H O H H H O H O H O H H O H H O H H O H H O H H O H H O H H O H H O H H O H H H H 1 2 2 1 2 1 2 2 2 1 2 1 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 2 2 239.99100000000004 AuxInfo=1/0/N:1;10;12;4;6;14;17;20;23;26;29;32;35;38;41/rA:45nOHHOHOHHHOHOHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHHH/rB:;;;s4;;s6;s4;s6;s2;s10;s3;s12;;s14;s14;;s17;s17;;s20;s20;;s23;s23;;s26;s26;;s29;s29;;s32;s32;;s35;s35;;s38;s38;;s41;s1;s41;s1;/rC:.3464,-1.2767,-1.4094;-2.2965,-2.5264,-.7618;1.2136,2.4528,1.3522;-.7263,1.0688,-2.1756;-1.2929,1.3612,-1.4364;3.8068,.5428,-1.7338;3.105,1.2108,-1.8462;.0976,1.5841,-2.063;3.4252,-.2817,-2.1072;-1.5006,-3.0764,-.5981;-1.3155,-2.9708,.351;2.03,2.7949,.9384;2.6651,2.0638,1.0476;-2.1608,1.9287,.0363;-2.8458,1.322,.4015;-2.5613,2.8038,.0265;-2.1631,-.3541,3.1815;-1.5235,.3434,2.9575;-1.715,-1.1754,2.8968;-.2289,1.4805,1.9757;.2075,.6591,1.6534;-.8853,1.7007,1.2843;-3.5929,-1.3863,-1.15;-3.11,-.7628,-1.7022;-3.7284,-.9033,-.3112;1.0732,-.7639,1.1246;2.0115,-.4829,1.1403;.8493,-.9031,.1727;1.6704,2.3885,-1.7044;1.8047,3.2283,-2.1551;1.7511,2.5903,-.739;3.5435,.4055,.9188;3.7142,.4014,-.0582;4.3804,.1873,1.34;-3.8221,.113,1.1482;-3.2687,-.1011,1.944;-4.6646,.4377,1.4822;2.6376,-1.7181,-2.7531;1.7686,-1.6144,-2.3042;2.4655,-1.4903,-3.6723;-.7555,-2.5093,2.1174;.0237,-1.9716,1.8613;-.3399,-1.958,-1.2083;-.4152,-3.2046,2.6891;-.1235,-.4601,-1.7099; Method DFT(GTOs) Exchange PBE PBE kappa parameter XKappa 1.024500 XMuePBE 0.123457 Correlation PBE PBE beta parameter CBetaPBE 0.030000 LDAOpt PW91-LDA PostSCFGGA off Hybrid DFT is turned on ScalHFX 0.420000 ScalDFX 0.580000 ScalDFC 1.000000 ScalLDAC 1.000000 Perturbative correction 0.000000 Density functional embedding theory OFF RI-approximation to the Coulomb term is turned on functions 1065 RIJ-ON(X) (HFX calculated with O(N)) on functions 1065 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 150 Dim 285 ENuc 1456.1520205328 Eh CNVDIIS on DIISMaxIt 12 DIISStart 0.200000 DIISMaxEq 5 DIISBfac 1.050 DIISMaxC 10.000 CNVTRAH auto Auto Start mean grad. ratio tolernc. 1.125000 Auto Start start iteration 1 Auto Start num. interpolation iter. 10 iterations 16 iterations Maxiter - #DIIS iter Number of Davidson start vectors 2 Converg. threshold I (grad. norm) 1.000e-04 Converg. threshold II (energy diff.) 1.000e-05 Micro threshold 0.100 Minimum threshold for Micro iter. 0.010 NR start threshold (gradient norm) 0.001 Initial trust radius 0.400 Minimum AH scaling param. (alpha) 1.000 Maximum AH scaling param. (alpha) 1000.000 Orbital update algorithm Taylor David. guess on Maximum white noise 0.010 Quad. conv. algorithm NR COSX micro iterations for RIJONX calc off CNVSOSCF off CNVShift on LevelShift 0.2500 ShiftErr 0.0010 CNVZerner off CNVDamp on DampFac 0.7000 DampMax 0.9800 DampMin 0.0000 DampErr 0.1000 CNVRico off MaxIter 125 SCFMode Direct Integral package SHARK and LIBINT hybrid scheme DirectResetFreq 20 Thresh 1.000e-09 Eh TCut 1.000e-10 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-05 Eh 1-El. energy change 1.000e-02 Eh TolErr 5.000e-04 Smallest eigenvalue 3.061e-02 Time for diagonalization 0.016 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.014 sec Total time needed 0.031 sec 0 1 pbeh-3c DEFGRID2 loosescf smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 cpcm smd true smdsolvent "WATER" 239.99100000000004 AuxInfo=1/0/N:1;10;12;4;6;14;17;20;23;26;29;32;35;38;41/rA:45nOHHOHOHHHOHOHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHHH/rB:;;;s4;;s6;s4;s6;s2;s10;s3;s12;;s14;s14;;s17;s17;;s20;s20;;s23;s23;;s26;s26;;s29;s29;;s32;s32;;s35;s35;;s38;s38;;s41;s1;s41;s1;/rC:.3464,-1.2767,-1.4094;-2.2965,-2.5264,-.7618;1.2136,2.4528,1.3522;-.7263,1.0688,-2.1756;-1.2929,1.3612,-1.4364;3.8068,.5428,-1.7338;3.105,1.2108,-1.8462;.0976,1.5841,-2.063;3.4252,-.2817,-2.1072;-1.5006,-3.0764,-.5981;-1.3155,-2.9708,.351;2.03,2.7949,.9384;2.6651,2.0638,1.0476;-2.1608,1.9287,.0363;-2.8458,1.322,.4015;-2.5613,2.8038,.0265;-2.1631,-.3541,3.1815;-1.5235,.3434,2.9575;-1.715,-1.1754,2.8968;-.2289,1.4805,1.9757;.2075,.6591,1.6534;-.8853,1.7007,1.2843;-3.5929,-1.3863,-1.15;-3.11,-.7628,-1.7022;-3.7284,-.9033,-.3112;1.0732,-.7639,1.1246;2.0115,-.4829,1.1403;.8493,-.9031,.1727;1.6704,2.3885,-1.7044;1.8047,3.2283,-2.1551;1.7511,2.5903,-.739;3.5435,.4055,.9188;3.7142,.4014,-.0582;4.3804,.1873,1.34;-3.8221,.113,1.1482;-3.2687,-.1011,1.944;-4.6646,.4377,1.4822;2.6376,-1.7181,-2.7531;1.7686,-1.6144,-2.3042;2.4655,-1.4903,-3.6723;-.7555,-2.5093,2.1174;.0237,-1.9716,1.8613;-.3399,-1.958,-1.2083;-.4152,-3.2046,2.6891;-.1235,-.4601,-1.7099; 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 3195 GEPOL Volume 1713.3320 GEPOL Surface-area 1309.6013 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.5s) Overall time for CPCM initialization 0.6s -1144.34837542 1456.15202053 -2600.50039595 -4481.79606342 1881.29566747 -0.10171646 -2281.43103800 1137.08266258 2.00638978 75.000097410355 75.000097410355 150.000194820711 -75.163555340533 -6.716435667898 -81.879991008431 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -530.4131 -530.4043 -530.3989 -530.3009 -530.2126 -530.0991 -530.0366 -530.0132 -529.9769 -529.9747 -529.9243 -529.9188 -529.8006 -529.7894 -529.7760 -30.6738 -30.4998 -30.4218 -30.2418 -30.2388 -30.1928 -30.0742 -29.9984 -29.8919 -29.7776 -29.7261 -29.6196 -29.4866 -29.3793 -29.2586 -16.4693 -16.3946 -16.1918 -16.0599 -16.0377 -16.0125 -15.9220 -15.9021 -15.8359 -15.7824 -15.7146 -15.6843 -15.6501 -15.6012 -15.5616 -13.4663 -13.3947 -13.1320 -13.0424 -12.8470 -12.5728 -12.3931 -12.3593 -12.3135 -12.1091 -11.8910 -11.7254 -11.6629 -11.5902 -11.2348 -10.3354 -10.2372 -10.2038 -10.1345 -10.1148 -10.0064 -10.0000 -9.9384 -9.9272 -9.8891 -9.8503 -9.7854 -9.7531 -9.7265 -9.6940 2.5029 3.4788 3.8493 4.1254 4.5728 4.6802 4.7823 5.3266 5.8927 6.3626 6.3679 6.6702 6.8901 7.6696 7.7043 8.0377 8.5466 8.7653 8.9006 8.9984 9.2094 9.4184 9.5094 9.5999 9.6605 9.8711 9.9398 10.1231 10.2171 10.3149 21.9930 22.2337 22.4714 22.7727 22.8356 23.0554 23.3227 23.5170 23.6765 23.7599 23.9426 24.0685 24.3405 24.7293 24.9058 25.2190 25.2288 25.5645 25.7733 25.8659 26.2818 26.2900 26.5227 26.5508 26.6936 26.9032 27.1551 27.4547 27.6200 27.7049 27.8569 28.0794 28.3000 28.4920 28.6002 28.8978 29.3027 29.8790 29.8935 30.1929 30.3321 30.4971 30.8527 31.0946 31.2097 31.3839 31.4519 31.8796 31.9508 32.2486 32.3514 32.5194 32.8437 32.9342 33.2044 33.3292 33.4955 33.5382 33.7513 33.8482 34.5968 34.6148 34.8158 35.2654 36.6295 37.0015 37.1604 38.2088 38.5821 38.9584 39.2962 39.8994 40.1949 40.4752 41.0219 46.6030 46.9915 47.6872 47.7472 48.1300 48.1696 48.2133 48.2338 48.2921 48.3403 48.3887 48.3957 48.4221 48.4357 48.4810 48.5274 48.5518 48.5710 48.6109 48.6309 48.6565 48.7140 48.7338 48.7685 48.8007 48.8693 48.8971 48.9059 48.9816 49.0037 49.0532 49.0999 49.1500 49.2025 49.3003 49.4013 49.4415 49.7371 49.9686 50.2556 50.8434 51.1170 51.3148 51.5238 52.7132 52.9406 53.0206 53.3034 53.4820 53.5318 53.7469 53.8780 54.3501 54.8657 55.0189 55.1656 55.4784 55.7424 55.7466 56.8703 67.8543 68.2507 68.4781 68.9893 69.0761 69.1822 69.5651 69.9297 70.1045 70.3717 70.6897 70.9656 71.2003 72.4232 73.0486 73.6709 73.9175 74.1444 74.4545 74.6487 74.6680 74.8650 75.1501 75.2252 75.3681 75.5505 75.7134 75.8166 76.1151 76.3046 687.2059 688.0172 688.7482 690.9113 692.0336 692.7391 693.9493 694.3633 694.8574 695.3096 695.8144 696.1907 696.5911 696.9026 697.6471 -0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 O H H O H O H H H O H O H O H H O H H O H H O H H O H H O H H O H H O H H O H H O H H H H -0.945399 0.453072 0.449326 -0.949809 0.457943 -0.949273 0.449865 0.455533 0.451888 -0.944199 0.448340 -0.936441 0.452189 -0.894189 0.476855 0.471513 -0.929315 0.446025 0.458214 -0.939791 0.457643 0.456729 -0.911419 0.456704 0.466654 -0.942857 0.468507 0.466058 -0.896370 0.467829 0.466113 -0.904441 0.466935 0.467577 -0.900236 0.474029 0.473055 -0.917868 0.466028 0.456396 -0.891209 0.474490 0.461905 0.471045 0.464357 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 O H H O H O H H H O H O H O H H O H H O H H O H H O H H O H H O H H O H H O H H O H H H H 8.9454 0.5469 0.5507 8.9498 0.5421 8.9493 0.5501 0.5445 0.5481 8.9442 0.5517 8.9364 0.5478 8.8942 0.5231 0.5285 8.9293 0.5540 0.5418 8.9398 0.5424 0.5433 8.9114 0.5433 0.5333 8.9429 0.5315 0.5339 8.8964 0.5322 0.5339 8.9044 0.5331 0.5324 8.9002 0.5260 0.5269 8.9179 0.5340 0.5436 8.8912 0.5255 0.5381 0.5290 0.5356 8.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 1.0000 1.0000 -0.9454 0.4531 0.4493 -0.9498 0.4579 -0.9493 0.4499 0.4555 0.4519 -0.9442 0.4483 -0.9364 0.4522 -0.8942 0.4769 0.4715 -0.9293 0.4460 0.4582 -0.9398 0.4576 0.4567 -0.9114 0.4567 0.4667 -0.9429 0.4685 0.4661 -0.8964 0.4678 0.4661 -0.9044 0.4669 0.4676 -0.9002 0.4740 0.4731 -0.9179 0.4660 0.4564 -0.8912 0.4745 0.4619 0.4710 0.4644 1.6429 0.8212 0.8243 1.5952 0.8128 1.5921 0.8192 0.8151 0.8250 1.5982 0.8199 1.6089 0.8165 1.6973 0.7946 0.7627 1.6193 0.8222 0.8132 1.6352 0.8164 0.8153 1.6321 0.7788 0.8041 1.6419 0.8057 0.8076 1.6889 0.7654 0.8099 1.6778 0.8085 0.7669 1.6914 0.8019 0.7615 1.6239 0.8070 0.7761 1.6952 0.7932 0.8168 0.7636 0.8124 1.6429 0.8212 0.8243 1.5952 0.8128 1.5921 0.8192 0.8151 0.8250 1.5982 0.8199 1.6089 0.8165 1.6973 0.7946 0.7627 1.6193 0.8222 0.8132 1.6352 0.8164 0.8153 1.6321 0.7788 0.8041 1.6419 0.8057 0.8076 1.6889 0.7654 0.8099 1.6778 0.8085 0.7669 1.6914 0.8019 0.7615 1.6239 0.8070 0.7761 1.6952 0.7932 0.8168 0.7636 0.8124 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.1689 0.1456 0.6348 0.6311 0.6711 0.1506 0.6862 0.1376 0.6861 0.6837 0.1770 0.1247 0.6946 0.6676 0.1827 0.1242 0.1312 0.1584 0.7051 0.1781 0.1139 0.6988 0.1772 0.1171 0.6371 0.7609 0.1348 0.1509 0.7075 0.6830 0.1832 0.1128 0.1312 0.6554 0.6772 0.1531 0.7717 0.6780 0.1245 0.6642 0.6344 0.1334 0.1367 0.7645 0.6295 0.6226 0.7639 0.6160 0.7592 0.6590 0.7767 0.6537 0.7623 0 27 0 38 0 42 0 44 1 9 1 22 2 11 2 19 3 4 3 7 3 44 4 13 5 6 5 8 5 32 6 28 7 28 8 37 9 10 9 42 10 40 11 12 11 30 12 31 13 14 13 15 13 21 14 34 16 17 16 18 16 35 17 19 18 40 19 20 19 21 20 25 22 23 22 24 24 34 25 26 25 27 25 41 26 31 28 29 28 30 31 32 31 33 34 35 34 36 37 38 37 39 40 41 40 43 -0.020527198 -1144.220290432361 -0.76463 -0.48263 -1.24726 1.88462 0.07259 1.95721 0.57613 0.26916 0.84529 2.46999 6.27822 Orca 5.0.4 RELEASE 1 2 8s4p1d 4s 4s2p1d 2s 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 O H H O H O H H H O H O H O H H O H H O H H O H H O H H O H H O H H O H H O H H O H H H H 1 2 2 1 2 1 2 2 2 1 2 1 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 2 2 239.99100000000004 AuxInfo=1/0/N:1;10;12;4;6;14;17;20;23;26;29;32;35;38;41/rA:45nOHHOHOHHHOHOHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHHH/rB:;;;s4;;s6;s4;s6;s2;s10;s3;s12;;s14;s14;;s17;s17;;s20;s20;;s23;s23;;s26;s26;;s29;s29;;s32;s32;;s35;s35;;s38;s38;;s41;s1;s41;s1;/rC:.3464,-1.2767,-1.4094;-2.2965,-2.5264,-.7618;1.2136,2.4528,1.3522;-.7263,1.0688,-2.1756;-1.2929,1.3612,-1.4364;3.8068,.5428,-1.7338;3.105,1.2108,-1.8462;.0976,1.5841,-2.063;3.4252,-.2817,-2.1072;-1.5006,-3.0764,-.5981;-1.3155,-2.9708,.351;2.03,2.7949,.9384;2.6651,2.0638,1.0476;-2.1608,1.9287,.0363;-2.8458,1.322,.4015;-2.5613,2.8038,.0265;-2.1631,-.3541,3.1815;-1.5235,.3434,2.9575;-1.715,-1.1754,2.8968;-.2289,1.4805,1.9757;.2075,.6591,1.6534;-.8853,1.7007,1.2843;-3.5929,-1.3863,-1.15;-3.11,-.7628,-1.7022;-3.7284,-.9033,-.3112;1.0732,-.7639,1.1246;2.0115,-.4829,1.1403;.8493,-.9031,.1727;1.6704,2.3885,-1.7044;1.8047,3.2283,-2.1551;1.7511,2.5903,-.739;3.5435,.4055,.9188;3.7142,.4014,-.0582;4.3804,.1873,1.34;-3.8221,.113,1.1482;-3.2687,-.1011,1.944;-4.6646,.4377,1.4822;2.6376,-1.7181,-2.7531;1.7686,-1.6144,-2.3042;2.4655,-1.4903,-3.6723;-.7555,-2.5093,2.1174;.0237,-1.9716,1.8613;-.3399,-1.958,-1.2083;-.4152,-3.2046,2.6891;-.1235,-.4601,-1.7099; Method DFT(GTOs) Exchange PBE PBE kappa parameter XKappa 1.024500 XMuePBE 0.123457 Correlation PBE PBE beta parameter CBetaPBE 0.030000 LDAOpt PW91-LDA PostSCFGGA off Hybrid DFT is turned on ScalHFX 0.420000 ScalDFX 0.580000 ScalDFC 1.000000 ScalLDAC 1.000000 Perturbative correction 0.000000 Density functional embedding theory OFF RI-approximation to the Coulomb term is turned on functions 1065 RIJ-ON(X) (HFX calculated with O(N)) on functions 1065 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 150 Dim 285 ENuc 1456.1520205328 Eh CNVDIIS on DIISMaxIt 12 DIISStart 0.200000 DIISMaxEq 5 DIISBfac 1.050 DIISMaxC 10.000 CNVTRAH auto Auto Start mean grad. ratio tolernc. 1.125000 Auto Start start iteration 1 Auto Start num. interpolation iter. 10 iterations 16 iterations Maxiter - #DIIS iter Number of Davidson start vectors 2 Converg. threshold I (grad. norm) 1.000e-04 Converg. threshold II (energy diff.) 1.000e-05 Micro threshold 0.100 Minimum threshold for Micro iter. 0.010 NR start threshold (gradient norm) 0.001 Initial trust radius 0.400 Minimum AH scaling param. (alpha) 1.000 Maximum AH scaling param. (alpha) 1000.000 Orbital update algorithm Taylor David. guess on Maximum white noise 0.010 Quad. conv. algorithm NR COSX micro iterations for RIJONX calc off CNVSOSCF off CNVShift on LevelShift 0.2500 ShiftErr 0.0010 CNVZerner off CNVDamp on DampFac 0.7000 DampMax 0.9800 DampMin 0.0000 DampErr 0.1000 CNVRico off MaxIter 125 SCFMode Direct Integral package SHARK and LIBINT hybrid scheme DirectResetFreq 20 Thresh 1.000e-09 Eh TCut 1.000e-10 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-05 Eh 1-El. energy change 1.000e-02 Eh TolErr 5.000e-04 Smallest eigenvalue 3.061e-02 Time for diagonalization 0.015 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.014 sec Total time needed 0.030 sec 0 1 pbeh-3c DEFGRID2 loosescf smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 cpcm smd true smdsolvent "WATER" 239.99100000000004 AuxInfo=1/0/N:1;10;12;4;6;14;17;20;23;26;29;32;35;38;41/rA:45nOHHOHOHHHOHOHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHHH/rB:;;;s4;;s6;s4;s6;s2;s10;s3;s12;;s14;s14;;s17;s17;;s20;s20;;s23;s23;;s26;s26;;s29;s29;;s32;s32;;s35;s35;;s38;s38;;s41;s1;s41;s1;/rC:.3464,-1.2767,-1.4094;-2.2965,-2.5264,-.7618;1.2136,2.4528,1.3522;-.7263,1.0688,-2.1756;-1.2929,1.3612,-1.4364;3.8068,.5428,-1.7338;3.105,1.2108,-1.8462;.0976,1.5841,-2.063;3.4252,-.2817,-2.1072;-1.5006,-3.0764,-.5981;-1.3155,-2.9708,.351;2.03,2.7949,.9384;2.6651,2.0638,1.0476;-2.1608,1.9287,.0363;-2.8458,1.322,.4015;-2.5613,2.8038,.0265;-2.1631,-.3541,3.1815;-1.5235,.3434,2.9575;-1.715,-1.1754,2.8968;-.2289,1.4805,1.9757;.2075,.6591,1.6534;-.8853,1.7007,1.2843;-3.5929,-1.3863,-1.15;-3.11,-.7628,-1.7022;-3.7284,-.9033,-.3112;1.0732,-.7639,1.1246;2.0115,-.4829,1.1403;.8493,-.9031,.1727;1.6704,2.3885,-1.7044;1.8047,3.2283,-2.1551;1.7511,2.5903,-.739;3.5435,.4055,.9188;3.7142,.4014,-.0582;4.3804,.1873,1.34;-3.8221,.113,1.1482;-3.2687,-.1011,1.944;-4.6646,.4377,1.4822;2.6376,-1.7181,-2.7531;1.7686,-1.6144,-2.3042;2.4655,-1.4903,-3.6723;-.7555,-2.5093,2.1174;.0237,-1.9716,1.8613;-.3399,-1.958,-1.2083;-.4152,-3.2046,2.6891;-.1235,-.4601,-1.7099; 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 3195 GEPOL Volume 1713.3320 GEPOL Surface-area 1309.6013 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.5s) Overall time for CPCM initialization 0.6s -1144.34836312 1456.15202053 -2600.50038366 -4481.79504936 1881.29466570 -0.10171590 -2281.42999279 1137.08162967 2.00639069 75.000097410092 75.000097410092 150.000194820185 -75.163527296638 -6.716434361575 -81.879961658213 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -530.4101 -530.4041 -530.3970 -530.2998 -530.2109 -530.1001 -530.0369 -530.0118 -529.9767 -529.9754 -529.9222 -529.9196 -529.7991 -529.7871 -529.7755 -30.6731 -30.4991 -30.4212 -30.2414 -30.2386 -30.1921 -30.0743 -29.9978 -29.8916 -29.7770 -29.7258 -29.6190 -29.4861 -29.3790 -29.2579 -16.4686 -16.3940 -16.1913 -16.0591 -16.0371 -16.0119 -15.9220 -15.9020 -15.8358 -15.7821 -15.7140 -15.6837 -15.6496 -15.6006 -15.5614 -13.4660 -13.3943 -13.1318 -13.0422 -12.8468 -12.5726 -12.3929 -12.3592 -12.3132 -12.1087 -11.8908 -11.7254 -11.6625 -11.5900 -11.2345 -10.3349 -10.2367 -10.2032 -10.1340 -10.1143 -10.0066 -9.9998 -9.9384 -9.9270 -9.8893 -9.8505 -9.7850 -9.7528 -9.7258 -9.6933 2.5032 3.4790 3.8496 4.1256 4.5730 4.6802 4.7826 5.3269 5.8929 6.3629 6.3681 6.6701 6.8904 7.6699 7.7045 8.0380 8.5468 8.7656 8.9009 8.9986 9.2097 9.4189 9.5097 9.6003 9.6608 9.8714 9.9403 10.1236 10.2176 10.3153 21.9933 22.2338 22.4717 22.7729 22.8359 23.0557 23.3229 23.5171 23.6767 23.7600 23.9429 24.0687 24.3408 24.7298 24.9060 25.2193 25.2293 25.5647 25.7735 25.8661 26.2820 26.2903 26.5230 26.5509 26.6940 26.9036 27.1554 27.4552 27.6202 27.7051 27.8572 28.0797 28.3003 28.4923 28.6005 28.8979 29.3030 29.8794 29.8938 30.1933 30.3324 30.4975 30.8531 31.0950 31.2101 31.3841 31.4524 31.8799 31.9512 32.2489 32.3519 32.5196 32.8443 32.9346 33.2048 33.3296 33.4958 33.5385 33.7515 33.8485 34.5972 34.6151 34.8162 35.2656 36.6299 37.0019 37.1607 38.2090 38.5825 38.9587 39.2967 39.8997 40.1954 40.4756 41.0222 46.6033 46.9918 47.6875 47.7474 48.1304 48.1698 48.2135 48.2338 48.2923 48.3406 48.3890 48.3961 48.4226 48.4362 48.4815 48.5278 48.5522 48.5714 48.6111 48.6311 48.6568 48.7142 48.7342 48.7682 48.8009 48.8697 48.8975 48.9062 48.9819 49.0042 49.0538 49.1001 49.1503 49.2027 49.3005 49.4015 49.4416 49.7373 49.9692 50.2558 50.8437 51.1173 51.3152 51.5241 52.7134 52.9409 53.0211 53.3035 53.4824 53.5323 53.7472 53.8783 54.3503 54.8660 55.0191 55.1659 55.4786 55.7427 55.7471 56.8707 67.8543 68.2507 68.4783 68.9891 69.0764 69.1826 69.5653 69.9303 70.1048 70.3723 70.6901 70.9661 71.2008 72.4237 73.0491 73.6714 73.9177 74.1443 74.4547 74.6488 74.6685 74.8654 75.1501 75.2256 75.3685 75.5510 75.7138 75.8171 76.1156 76.3051 687.2069 688.0181 688.7487 690.9116 692.0341 692.7399 693.9505 694.3637 694.8583 695.3099 695.8152 696.1918 696.5917 696.9040 697.6480 -0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 O H H O H O H H H O H O H O H H O H H O H H O H H O H H O H H O H H O H H O H H O H H H H -0.945388 0.453062 0.449330 -0.949765 0.457934 -0.949267 0.449860 0.455513 0.451882 -0.944181 0.448328 -0.936445 0.452182 -0.894191 0.476844 0.471510 -0.929320 0.446021 0.458203 -0.939740 0.457632 0.456705 -0.911429 0.456708 0.466649 -0.942831 0.468497 0.466037 -0.896346 0.467819 0.466109 -0.904396 0.466910 0.467571 -0.900178 0.474017 0.473036 -0.917870 0.466035 0.456384 -0.891171 0.474471 0.461888 0.471037 0.464347 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 O H H O H O H H H O H O H O H H O H H O H H O H H O H H O H H O H H O H H O H H O H H H H 8.9454 0.5469 0.5507 8.9498 0.5421 8.9493 0.5501 0.5445 0.5481 8.9442 0.5517 8.9364 0.5478 8.8942 0.5232 0.5285 8.9293 0.5540 0.5418 8.9397 0.5424 0.5433 8.9114 0.5433 0.5334 8.9428 0.5315 0.5340 8.8963 0.5322 0.5339 8.9044 0.5331 0.5324 8.9002 0.5260 0.5270 8.9179 0.5340 0.5436 8.8912 0.5255 0.5381 0.5290 0.5357 8.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 1.0000 1.0000 -0.9454 0.4531 0.4493 -0.9498 0.4579 -0.9493 0.4499 0.4555 0.4519 -0.9442 0.4483 -0.9364 0.4522 -0.8942 0.4768 0.4715 -0.9293 0.4460 0.4582 -0.9397 0.4576 0.4567 -0.9114 0.4567 0.4666 -0.9428 0.4685 0.4660 -0.8963 0.4678 0.4661 -0.9044 0.4669 0.4676 -0.9002 0.4740 0.4730 -0.9179 0.4660 0.4564 -0.8912 0.4745 0.4619 0.4710 0.4643 1.6429 0.8212 0.8243 1.5953 0.8128 1.5921 0.8192 0.8151 0.8250 1.5982 0.8199 1.6089 0.8165 1.6973 0.7946 0.7627 1.6192 0.8222 0.8132 1.6353 0.8164 0.8153 1.6321 0.7788 0.8041 1.6419 0.8057 0.8076 1.6889 0.7654 0.8099 1.6778 0.8085 0.7670 1.6915 0.8019 0.7615 1.6239 0.8070 0.7761 1.6953 0.7932 0.8168 0.7636 0.8124 1.6429 0.8212 0.8243 1.5953 0.8128 1.5921 0.8192 0.8151 0.8250 1.5982 0.8199 1.6089 0.8165 1.6973 0.7946 0.7627 1.6192 0.8222 0.8132 1.6353 0.8164 0.8153 1.6321 0.7788 0.8041 1.6419 0.8057 0.8076 1.6889 0.7654 0.8099 1.6778 0.8085 0.7670 1.6915 0.8019 0.7615 1.6239 0.8070 0.7761 1.6953 0.7932 0.8168 0.7636 0.8124 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.1688 0.1456 0.6349 0.6311 0.6711 0.1506 0.6862 0.1377 0.6861 0.6837 0.1771 0.1247 0.6947 0.6677 0.1826 0.1242 0.1312 0.1584 0.7051 0.1781 0.1139 0.6988 0.1772 0.1171 0.6371 0.7609 0.1348 0.1509 0.7075 0.6830 0.1831 0.1128 0.1311 0.6554 0.6772 0.1531 0.7717 0.6780 0.1245 0.6642 0.6344 0.1334 0.1367 0.7646 0.6295 0.6226 0.7639 0.6161 0.7592 0.6590 0.7767 0.6537 0.7623 0 27 0 38 0 42 0 44 1 9 1 22 2 11 2 19 3 4 3 7 3 44 4 13 5 6 5 8 5 32 6 28 7 28 8 37 9 10 9 42 10 40 11 12 11 30 12 31 13 14 13 15 13 21 14 34 16 17 16 18 16 35 17 19 18 40 19 20 19 21 20 25 22 23 22 24 24 34 25 26 25 27 25 41 26 31 28 29 28 30 31 32 31 33 34 35 34 36 37 38 37 39 40 41 40 43 -0.020527198 -1144.220278136258 -0.76463 -0.48262 -1.24725 1.88462 0.07262 1.95724 0.57613 0.26941 0.84554 2.47009 6.27848