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:2.3755,1.5083,-1.7235;-1.0575,-.9966,-.5576;-1.5041,2.7544,2.8121;-.4672,-1.9242,2.8568;-1.1594,-1.2215,2.7675;-1.021,-2.5931,-1.0709;-1.3466,-3.0552,-.2691;-.4055,-2.115,3.7981;-.0474,-2.6813,-1.0284;-.9559,-.0725,-.2052;-.088,-.0854,.2168;-2.0815,2.3994,3.5102;-1.4838,2.2222,4.243;-.3551,2.8063,1.2932;-.7478,1.9557,1.0694;-.5315,3.3499,.4888;1.7333,-2.5036,-.7952;2.2494,-3.3154,-.8218;2.0416,-1.9617,-1.5685;-.3012,1.6037,-2.3062;-.6127,1.0383,-1.567;.6717,1.634,-2.1709;-1.8509,-3.7581,1.2973;-2.7538,-3.4431,1.3949;-1.3331,-3.1864,1.9;1.8961,-1.0651,1.5878;1.8723,-1.5751,.7545;1.0772,-1.3166,2.0559;-.8429,4.0373,-1.0751;-.681,3.2202,-1.5923;-1.7982,4.1516,-1.1022;-2.3706,-.1312,2.3077;-2.2739,.7401,2.7422;-2.0284,-.0056,1.4057;2.4386,-1.0065,-2.8753;1.5726,-.9637,-3.3278;2.5357,-.1193,-2.4773;-.1566,-.7545,-3.909;-.5926,-1.3857,-3.3271;-.282,.1021,-3.4602;2.2168,1.5617,.9193;2.057,.6289,1.1849;2.9251,2.2465,-2.0039;1.3773,2.0247,1.0881;2.3527,1.5398,-.7297; 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 1439.1639145079 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 3.102e-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:2.3755,1.5083,-1.7235;-1.0575,-.9966,-.5576;-1.5041,2.7544,2.8121;-.4672,-1.9242,2.8568;-1.1594,-1.2215,2.7675;-1.021,-2.5931,-1.0709;-1.3466,-3.0552,-.2691;-.4055,-2.115,3.7981;-.0474,-2.6813,-1.0284;-.9559,-.0725,-.2052;-.088,-.0854,.2168;-2.0815,2.3994,3.5102;-1.4838,2.2222,4.243;-.3551,2.8063,1.2932;-.7478,1.9557,1.0694;-.5315,3.3499,.4888;1.7333,-2.5036,-.7952;2.2494,-3.3154,-.8218;2.0416,-1.9617,-1.5685;-.3012,1.6037,-2.3062;-.6127,1.0383,-1.567;.6717,1.634,-2.1709;-1.8509,-3.7581,1.2973;-2.7538,-3.4431,1.3949;-1.3331,-3.1864,1.9;1.8961,-1.0651,1.5878;1.8723,-1.5751,.7545;1.0772,-1.3166,2.0559;-.8429,4.0373,-1.0751;-.681,3.2202,-1.5923;-1.7982,4.1516,-1.1022;-2.3706,-.1312,2.3077;-2.2739,.7401,2.7422;-2.0284,-.0056,1.4057;2.4386,-1.0065,-2.8753;1.5726,-.9637,-3.3278;2.5357,-.1193,-2.4773;-.1566,-.7545,-3.909;-.5926,-1.3857,-3.3271;-.282,.1021,-3.4602;2.2168,1.5617,.9193;2.057,.6289,1.1849;2.9251,2.2465,-2.0039;1.3773,2.0247,1.0881;2.3527,1.5398,-.7297; 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 3245 GEPOL Volume 1738.4609 GEPOL Surface-area 1354.9864 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.6s) Overall time for CPCM initialization 0.6s -1144.33745778 1439.16391451 -2583.50137229 -4445.59064284 1862.08927055 -0.11744880 -2281.39780911 1137.06035133 2.00639993 75.000068658811 75.000068658811 150.000137317621 -75.153104528262 -6.706962024568 -81.860066552830 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 -530.3565 -530.3204 -530.3063 -530.2643 -530.2545 -530.1940 -530.1676 -530.1373 -530.0916 -530.0789 -529.9648 -529.8725 -529.8712 -529.8664 -529.8317 -30.6205 -30.4500 -30.4257 -30.2986 -30.2562 -30.1847 -30.1641 -30.0452 -29.9708 -29.8248 -29.7043 -29.6318 -29.5968 -29.4321 -29.4152 -16.2601 -16.2398 -16.1207 -16.0850 -15.9707 -15.9475 -15.8785 -15.8536 -15.8224 -15.7866 -15.7118 -15.7030 -15.6860 -15.6330 -15.5576 -13.4186 -13.2976 -13.1252 -12.9365 -12.7352 -12.6778 -12.5037 -12.3302 -12.2637 -12.2335 -12.1003 -11.9098 -11.8779 -11.6766 -11.2735 -10.2119 -10.1947 -10.1513 -10.1492 -10.1119 -10.0575 -10.0251 -10.0008 -9.9880 -9.9128 -9.9032 -9.8441 -9.8173 -9.7736 -9.7531 2.1430 3.5080 3.5999 4.1836 4.4220 4.6005 4.7624 5.0204 5.6432 6.0761 6.2055 6.4850 7.0295 7.3534 7.5752 7.8877 8.2054 8.4533 8.5527 8.7268 8.9940 8.9983 9.2047 9.2907 9.4973 9.7050 9.7980 9.9341 10.1947 10.2711 21.7816 21.9439 22.3545 22.5247 22.8739 23.0235 23.0957 23.4689 23.5255 23.7535 23.9834 24.1986 24.3726 24.8146 25.0153 25.2341 25.3196 25.6079 25.7614 25.9480 26.1224 26.2378 26.4095 26.5712 26.7764 26.8030 27.0026 27.1943 27.5169 27.6983 27.8747 28.0077 28.2293 28.3937 28.4303 28.7468 28.7955 29.0736 29.4947 29.8182 30.3864 30.4628 30.6156 30.7414 30.9844 31.2150 31.3817 31.4249 31.7720 32.0813 32.2773 32.3350 32.6289 32.7156 32.9726 33.2220 33.3774 33.5706 33.7147 33.9907 34.4753 34.6265 35.1811 35.3856 36.2300 36.7670 37.5821 37.7529 38.8664 39.4542 39.6271 39.9224 40.1764 40.7650 41.3094 46.8472 47.0089 47.8564 47.9212 47.9427 47.9904 48.0505 48.1068 48.2322 48.2562 48.2839 48.3047 48.3804 48.4501 48.4808 48.5328 48.5416 48.5704 48.6002 48.6395 48.6807 48.7198 48.7404 48.8000 48.8276 48.8376 48.8800 48.9060 48.9309 48.9511 48.9877 49.0317 49.0510 49.1129 49.1733 49.2968 49.3774 49.4460 49.8402 50.1453 50.5677 50.6753 51.1353 51.2495 51.3748 52.2059 52.7746 53.1137 53.4657 53.7770 53.8962 53.9550 54.3867 54.4876 54.8098 55.0117 55.3377 55.6998 55.9066 56.4402 67.0412 67.3056 67.7939 68.0261 68.0995 68.6959 68.8577 69.3243 69.6970 69.7994 70.1881 70.4658 70.9963 71.3602 71.5325 73.0706 73.3672 73.9662 74.1836 74.3230 74.5610 74.7242 74.9786 75.0051 75.3219 75.5256 75.7982 76.0979 76.4226 76.8667 687.0547 687.7329 689.6790 690.0871 690.7334 691.7246 692.4436 694.1423 694.7071 695.0324 695.9199 696.1315 696.2413 696.8617 697.1257 -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 -0.903386 0.467707 0.457389 -0.897239 0.468419 -0.945732 0.453138 0.468762 0.456098 -0.903761 0.448828 -0.899840 0.461490 -0.905131 0.457058 0.463303 -0.900944 0.467261 0.470375 -0.931318 0.460172 0.462242 -0.909154 0.458241 0.458735 -0.945974 0.456157 0.454699 -0.908731 0.458917 0.461336 -0.938746 0.452469 0.458330 -0.943472 0.448253 0.458824 -0.906871 0.452548 0.453082 -0.946158 0.462389 0.468667 0.449091 0.472476 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 8.9034 0.5323 0.5426 8.8972 0.5316 8.9457 0.5469 0.5312 0.5439 8.9038 0.5512 8.8998 0.5385 8.9051 0.5429 0.5367 8.9009 0.5327 0.5296 8.9313 0.5398 0.5378 8.9092 0.5418 0.5413 8.9460 0.5438 0.5453 8.9087 0.5411 0.5387 8.9387 0.5475 0.5417 8.9435 0.5517 0.5412 8.9069 0.5475 0.5469 8.9462 0.5376 0.5313 0.5509 0.5275 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 -0.9034 0.4677 0.4574 -0.8972 0.4684 -0.9457 0.4531 0.4688 0.4561 -0.9038 0.4488 -0.8998 0.4615 -0.9051 0.4571 0.4633 -0.9009 0.4673 0.4704 -0.9313 0.4602 0.4622 -0.9092 0.4582 0.4587 -0.9460 0.4562 0.4547 -0.9087 0.4589 0.4613 -0.9387 0.4525 0.4583 -0.9435 0.4483 0.4588 -0.9069 0.4525 0.4531 -0.9462 0.4624 0.4687 0.4491 0.4725 1.6843 0.8114 0.8090 1.6905 0.8061 1.6076 0.8221 0.7652 0.8144 1.6804 0.8013 1.6420 0.7713 1.6730 0.7877 0.8144 1.6857 0.7660 0.8058 1.6566 0.8108 0.8098 1.6322 0.7745 0.8141 1.6013 0.8153 0.8169 1.6373 0.8145 0.7718 1.6059 0.8234 0.8065 1.6044 0.8247 0.8119 1.6312 0.7895 0.8183 1.6011 0.8126 0.7651 0.8211 0.8043 1.6843 0.8114 0.8090 1.6905 0.8061 1.6076 0.8221 0.7652 0.8144 1.6804 0.8013 1.6420 0.7713 1.6730 0.7877 0.8144 1.6857 0.7660 0.8058 1.6566 0.8108 0.8098 1.6322 0.7745 0.8141 1.6013 0.8153 0.8169 1.6373 0.8145 0.7718 1.6059 0.8234 0.8065 1.6044 0.8247 0.8119 1.6312 0.7895 0.8183 1.6011 0.8126 0.7651 0.8211 0.8043 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.1419 0.1254 0.7629 0.6129 0.1882 0.6201 0.6994 0.1102 0.6256 0.7635 0.1366 0.1254 0.1756 0.6705 0.6790 0.1508 0.1329 0.7439 0.1362 0.1048 0.7734 0.1426 0.7444 0.6511 0.1214 0.1633 0.7644 0.6158 0.1308 0.1878 0.6693 0.6636 0.1415 0.1251 0.7751 0.6767 0.6831 0.6900 0.1514 0.6698 0.7729 0.6804 0.6995 0.6841 0.6856 0.1416 0.7660 0.6910 0.6599 0.6983 0.1876 0 21 0 36 0 42 0 44 1 5 1 9 2 11 2 13 3 4 3 7 3 24 3 27 4 31 5 6 5 8 6 22 8 16 9 10 9 20 9 33 11 12 11 32 13 14 13 15 13 43 15 28 16 17 16 18 16 26 18 34 19 20 19 21 19 29 19 39 22 23 22 24 25 26 25 27 25 41 28 29 28 30 31 32 31 33 34 35 34 36 35 37 37 38 37 39 40 41 40 43 40 44 -0.020526931 -1144.217270186365 -0.42429 -0.08934 -0.51363 -0.02903 0.14517 0.11614 1.90977 0.19910 2.10887 2.17362 5.52491 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:2.3734,1.5064,-1.7219;-1.0572,-.9984,-.5568;-1.5038,2.7563,2.8138;-.4676,-1.9219,2.8571;-1.1625,-1.2222,2.7682;-1.0185,-2.5943,-1.0718;-1.3439,-3.0549,-.2688;-.4068,-2.1143,3.7982;-.0449,-2.6813,-1.0289;-.9576,-.0731,-.2073;-.0899,-.0829,.2146;-2.0822,2.3991,3.5098;-1.4857,2.2214,4.2434;-.3526,2.8086,1.294;-.7485,1.9588,1.0732;-.529,3.3508,.4888;1.7352,-2.5035,-.7955;2.2495,-3.3164,-.8224;2.0424,-1.9631,-1.5704;-.3026,1.6038,-2.3061;-.6144,1.0381,-1.5673;.6702,1.6332,-2.1699;-1.8436,-3.7558,1.2975;-2.7495,-3.4456,1.3932;-1.3308,-3.1799,1.8999;1.8929,-1.0658,1.585;1.871,-1.5776,.7529;1.0741,-1.3164,2.0527;-.8412,4.0378,-1.0753;-.6815,3.2199,-1.5917;-1.7964,4.1532,-1.1002;-2.3709,-.1305,2.306;-2.2739,.7401,2.7409;-2.0278,-.0052,1.4044;2.4384,-1.007,-2.8758;1.5717,-.9642,-3.3273;2.5346,-.1205,-2.4761;-.1574,-.7553,-3.908;-.5928,-1.3861,-3.3253;-.2828,.1015,-3.4594;2.2171,1.5613,.9204;2.0547,.6276,1.1835;2.924,2.2439,-2.0026;1.3784,2.0255,1.0891;2.3515,1.5375,-.7278; 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 1439.4135794098 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 3.099e-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:2.3734,1.5064,-1.7219;-1.0572,-.9984,-.5568;-1.5038,2.7563,2.8138;-.4676,-1.9219,2.8571;-1.1625,-1.2222,2.7682;-1.0185,-2.5943,-1.0718;-1.3439,-3.0549,-.2688;-.4068,-2.1143,3.7982;-.0449,-2.6813,-1.0289;-.9576,-.0731,-.2073;-.0899,-.0829,.2146;-2.0822,2.3991,3.5098;-1.4857,2.2214,4.2434;-.3526,2.8086,1.294;-.7485,1.9588,1.0732;-.529,3.3508,.4888;1.7352,-2.5035,-.7955;2.2495,-3.3164,-.8224;2.0424,-1.9631,-1.5704;-.3026,1.6038,-2.3061;-.6144,1.0381,-1.5673;.6702,1.6332,-2.1699;-1.8436,-3.7558,1.2975;-2.7495,-3.4456,1.3932;-1.3308,-3.1799,1.8999;1.8929,-1.0658,1.585;1.871,-1.5776,.7529;1.0741,-1.3164,2.0527;-.8412,4.0378,-1.0753;-.6815,3.2199,-1.5917;-1.7964,4.1532,-1.1002;-2.3709,-.1305,2.306;-2.2739,.7401,2.7409;-2.0278,-.0052,1.4044;2.4384,-1.007,-2.8758;1.5717,-.9642,-3.3273;2.5346,-.1205,-2.4761;-.1574,-.7553,-3.908;-.5928,-1.3861,-3.3253;-.2828,.1015,-3.4594;2.2171,1.5613,.9204;2.0547,.6276,1.1835;2.924,2.2439,-2.0026;1.3784,2.0255,1.0891;2.3515,1.5375,-.7278; 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 3243 GEPOL Volume 1738.1296 GEPOL Surface-area 1354.5335 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.5s) Overall time for CPCM initialization 0.6s -1144.33743950 1439.41357941 -2583.75101891 -4446.08725887 1862.33623997 -0.11762860 -2281.40079308 1137.06335358 2.00639726 75.000069401489 75.000069401489 150.000138802979 -75.153751576639 -6.707114019912 -81.860865596551 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 -530.3538 -530.3275 -530.3020 -530.2628 -530.2592 -530.1984 -530.1688 -530.1396 -530.0831 -530.0739 -529.9682 -529.8687 -529.8642 -529.8622 -529.8197 -30.6216 -30.4528 -30.4270 -30.3004 -30.2576 -30.1866 -30.1646 -30.0417 -29.9712 -29.8247 -29.7048 -29.6333 -29.5931 -29.4295 -29.4135 -16.2651 -16.2404 -16.1202 -16.0843 -15.9720 -15.9489 -15.8764 -15.8509 -15.8185 -15.7859 -15.7146 -15.7023 -15.6853 -15.6349 -15.5583 -13.4185 -13.3019 -13.1236 -12.9364 -12.7353 -12.6790 -12.5048 -12.3310 -12.2617 -12.2334 -12.1026 -11.9103 -11.8779 -11.6752 -11.2707 -10.2114 -10.1966 -10.1506 -10.1505 -10.1134 -10.0577 -10.0252 -10.0012 -9.9837 -9.9122 -9.9037 -9.8424 -9.8165 -9.7714 -9.7511 2.1438 3.5070 3.6015 4.1862 4.4227 4.6009 4.7626 5.0188 5.6437 6.0778 6.2066 6.4878 7.0340 7.3546 7.5784 7.8869 8.2189 8.4558 8.5573 8.7282 9.0014 9.0134 9.2092 9.2952 9.5027 9.7118 9.8039 9.9441 10.2024 10.2754 21.7811 21.9406 22.3523 22.5237 22.8716 23.0191 23.0953 23.4705 23.5225 23.7520 23.9807 24.2010 24.3724 24.8136 25.0170 25.2351 25.3177 25.6087 25.7592 25.9482 26.1217 26.2388 26.4104 26.5713 26.7749 26.7989 27.0039 27.1965 27.5149 27.7001 27.8767 28.0080 28.2319 28.3934 28.4289 28.7532 28.7959 29.0713 29.4939 29.8197 30.3921 30.4647 30.6241 30.7445 30.9937 31.2212 31.3900 31.4290 31.7905 32.0915 32.2825 32.3335 32.6413 32.7196 32.9843 33.2188 33.3853 33.5716 33.7163 33.9945 34.4711 34.6316 35.1752 35.3881 36.2296 36.7708 37.5898 37.7548 38.8720 39.4475 39.6344 39.9301 40.1945 40.7630 41.3112 46.8555 47.0119 47.8524 47.9258 47.9413 47.9894 48.0511 48.1074 48.2318 48.2562 48.2809 48.3049 48.3815 48.4502 48.4805 48.5317 48.5411 48.5718 48.6004 48.6411 48.6814 48.7228 48.7412 48.8018 48.8280 48.8396 48.8807 48.9078 48.9308 48.9521 48.9884 49.0315 49.0524 49.1145 49.1758 49.2949 49.3794 49.4467 49.8378 50.1431 50.5647 50.6729 51.1409 51.2460 51.3743 52.2022 52.7772 53.1117 53.4654 53.7733 53.8960 53.9536 54.3865 54.4898 54.8073 55.0110 55.3362 55.7038 55.9077 56.4427 67.0282 67.3063 67.7973 68.0592 68.1236 68.7040 68.8711 69.3282 69.7071 69.8064 70.1973 70.4794 71.0137 71.3721 71.5755 73.0643 73.3669 73.9742 74.2255 74.3269 74.5723 74.7463 74.9838 75.0293 75.3408 75.5505 75.7967 76.1234 76.4264 76.8734 687.0584 687.7398 689.6929 690.0975 690.7334 691.7283 692.4509 694.1866 694.7164 695.0441 695.9306 696.1405 696.2543 696.8771 697.1482 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 -0.903419 0.467652 0.457380 -0.897183 0.468541 -0.945848 0.453149 0.468839 0.456049 -0.903744 0.448828 -0.899704 0.461512 -0.905095 0.457036 0.463277 -0.900949 0.467290 0.470431 -0.931348 0.460170 0.462216 -0.909231 0.458224 0.458782 -0.946093 0.456178 0.454718 -0.908791 0.458949 0.461312 -0.938804 0.452513 0.458369 -0.943444 0.448254 0.458815 -0.906868 0.452525 0.453067 -0.946226 0.462479 0.468659 0.449063 0.472472 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 8.9034 0.5323 0.5426 8.8972 0.5315 8.9458 0.5469 0.5312 0.5440 8.9037 0.5512 8.8997 0.5385 8.9051 0.5430 0.5367 8.9009 0.5327 0.5296 8.9313 0.5398 0.5378 8.9092 0.5418 0.5412 8.9461 0.5438 0.5453 8.9088 0.5411 0.5387 8.9388 0.5475 0.5416 8.9434 0.5517 0.5412 8.9069 0.5475 0.5469 8.9462 0.5375 0.5313 0.5509 0.5275 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 -0.9034 0.4677 0.4574 -0.8972 0.4685 -0.9458 0.4531 0.4688 0.4560 -0.9037 0.4488 -0.8997 0.4615 -0.9051 0.4570 0.4633 -0.9009 0.4673 0.4704 -0.9313 0.4602 0.4622 -0.9092 0.4582 0.4588 -0.9461 0.4562 0.4547 -0.9088 0.4589 0.4613 -0.9388 0.4525 0.4584 -0.9434 0.4483 0.4588 -0.9069 0.4525 0.4531 -0.9462 0.4625 0.4687 0.4491 0.4725 1.6843 0.8115 0.8089 1.6908 0.8060 1.6075 0.8221 0.7651 0.8144 1.6804 0.8013 1.6421 0.7713 1.6729 0.7877 0.8144 1.6858 0.7660 0.8057 1.6565 0.8108 0.8098 1.6322 0.7745 0.8141 1.6011 0.8153 0.8169 1.6372 0.8145 0.7718 1.6058 0.8233 0.8065 1.6045 0.8247 0.8119 1.6312 0.7895 0.8183 1.6012 0.8125 0.7651 0.8211 0.8043 1.6843 0.8115 0.8089 1.6908 0.8060 1.6075 0.8221 0.7651 0.8144 1.6804 0.8013 1.6421 0.7713 1.6729 0.7877 0.8144 1.6858 0.7660 0.8057 1.6565 0.8108 0.8098 1.6322 0.7745 0.8141 1.6011 0.8153 0.8169 1.6372 0.8145 0.7718 1.6058 0.8233 0.8065 1.6045 0.8247 0.8119 1.6312 0.7895 0.8183 1.6012 0.8125 0.7651 0.8211 0.8043 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.1419 0.1255 0.7629 0.6126 0.1883 0.6201 0.6997 0.1099 0.6255 0.7634 0.1371 0.1254 0.1757 0.6701 0.6789 0.1511 0.1329 0.7439 0.1363 0.1050 0.7734 0.1425 0.7446 0.6512 0.1215 0.1632 0.7644 0.6156 0.1311 0.1880 0.6692 0.6636 0.1415 0.1251 0.7751 0.6762 0.6829 0.6899 0.1515 0.6697 0.7729 0.6804 0.6994 0.6840 0.6855 0.1416 0.7659 0.6910 0.6597 0.6983 0.1879 0 21 0 36 0 42 0 44 1 5 1 9 2 11 2 13 3 4 3 7 3 24 3 27 4 31 5 6 5 8 6 22 8 16 9 10 9 20 9 33 11 12 11 32 13 14 13 15 13 43 15 28 16 17 16 18 16 26 18 34 19 20 19 21 19 29 19 39 22 23 22 24 25 26 25 27 25 41 28 29 28 30 31 32 31 33 34 35 34 36 35 37 37 38 37 39 40 41 40 43 40 44 -0.020534629 -1144.217198582535 -0.43752 -0.08981 -0.52733 -0.03367 0.14453 0.11086 1.91915 0.20205 2.12120 2.18857 5.56291 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:2.3682,1.4999,-1.7179;-1.0569,-.9992,-.5622;-1.5087,2.7594,2.8171;-.4714,-1.9199,2.8576;-1.1612,-1.216,2.7664;-1.013,-2.5966,-1.0728;-1.3351,-3.0569,-.2675;-.4128,-2.1098,3.7993;-.0392,-2.6823,-1.0329;-.9621,-.0746,-.2104;-.0945,-.0812,.2108;-2.0859,2.3991,3.5121;-1.4878,2.2204,4.2442;-.3481,2.8152,1.2986;-.7431,1.9649,1.0792;-.5237,3.3552,.492;1.7383,-2.5061,-.7971;2.2532,-3.3184,-.8246;2.046,-1.9631,-1.5704;-.3069,1.604,-2.3048;-.619,1.0381,-1.5662;.6657,1.6306,-2.1679;-1.8304,-3.7502,1.2966;-2.7368,-3.4375,1.3929;-1.3165,-3.1734,1.897;1.8851,-1.0686,1.5773;1.8638,-1.5795,.7447;1.0678,-1.3191,2.0458;-.8381,4.0391,-1.0735;-.6772,3.2219,-1.5906;-1.793,4.1539,-1.0986;-2.3714,-.129,2.3025;-2.2759,.7415,2.7366;-2.0291,-.0045,1.4003;2.437,-1.0098,-2.8759;1.57,-.967,-3.3269;2.5326,-.123,-2.4765;-.1591,-.7574,-3.9046;-.5945,-1.3878,-3.3215;-.2854,.0993,-3.4561;2.2157,1.5594,.9222;2.0531,.625,1.1865;2.9192,2.2372,-1.9993;1.3774,2.0239,1.0918;2.3464,1.5318,-.7234; 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 1439.9939242249 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 3.092e-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:2.3682,1.4999,-1.7179;-1.0569,-.9992,-.5622;-1.5087,2.7594,2.8171;-.4714,-1.9199,2.8576;-1.1612,-1.216,2.7664;-1.013,-2.5966,-1.0728;-1.3351,-3.0569,-.2675;-.4128,-2.1098,3.7993;-.0392,-2.6823,-1.0329;-.9621,-.0746,-.2104;-.0945,-.0812,.2108;-2.0859,2.3991,3.5121;-1.4878,2.2204,4.2442;-.3481,2.8152,1.2986;-.7431,1.9649,1.0792;-.5237,3.3552,.492;1.7383,-2.5061,-.7971;2.2532,-3.3184,-.8246;2.046,-1.9631,-1.5704;-.3069,1.604,-2.3048;-.619,1.0381,-1.5662;.6657,1.6306,-2.1679;-1.8304,-3.7502,1.2966;-2.7368,-3.4375,1.3929;-1.3165,-3.1734,1.897;1.8851,-1.0686,1.5773;1.8638,-1.5795,.7447;1.0678,-1.3191,2.0458;-.8381,4.0391,-1.0735;-.6772,3.2219,-1.5906;-1.793,4.1539,-1.0986;-2.3714,-.129,2.3025;-2.2759,.7415,2.7366;-2.0291,-.0045,1.4003;2.437,-1.0098,-2.8759;1.57,-.967,-3.3269;2.5326,-.123,-2.4765;-.1591,-.7574,-3.9046;-.5945,-1.3878,-3.3215;-.2854,.0993,-3.4561;2.2157,1.5594,.9222;2.0531,.625,1.1865;2.9192,2.2372,-1.9993;1.3774,2.0239,1.0918;2.3464,1.5318,-.7234; 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 3238 GEPOL Volume 1737.4626 GEPOL Surface-area 1353.5339 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.5s) Overall time for CPCM initialization 0.6s -1144.33763279 1439.99392422 -2584.33155701 -4447.23014881 1862.89859180 -0.11769281 -2281.40892158 1137.07128879 2.00639040 75.000073451403 75.000073451403 150.000146902807 -75.154575965311 -6.707444754476 -81.862020719787 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 -530.3565 -530.3340 -530.3026 -530.2567 -530.2560 -530.2016 -530.1687 -530.1409 -530.0827 -530.0720 -529.9653 -529.8698 -529.8668 -529.8557 -529.8254 -30.6243 -30.4581 -30.4288 -30.3043 -30.2582 -30.1891 -30.1652 -30.0379 -29.9726 -29.8275 -29.7054 -29.6344 -29.5872 -29.4269 -29.4107 -16.2715 -16.2397 -16.1202 -16.0813 -15.9730 -15.9504 -15.8784 -15.8479 -15.8148 -15.7837 -15.7243 -15.7017 -15.6843 -15.6366 -15.5611 -13.4213 -13.3080 -13.1230 -12.9474 -12.7406 -12.6822 -12.5061 -12.3326 -12.2635 -12.2344 -12.1060 -11.9092 -11.8750 -11.6741 -11.2646 -10.2123 -10.1973 -10.1518 -10.1485 -10.1133 -10.0582 -10.0261 -10.0018 -9.9789 -9.9117 -9.9061 -9.8424 -9.8157 -9.7677 -9.7479 2.1439 3.5058 3.6052 4.1907 4.4260 4.6024 4.7630 5.0192 5.6492 6.0774 6.2106 6.4932 7.0420 7.3588 7.5886 7.8874 8.2413 8.4588 8.5654 8.7276 9.0120 9.0357 9.2150 9.3025 9.5130 9.7231 9.8163 9.9612 10.2137 10.2836 21.7743 21.9353 22.3471 22.5062 22.8596 23.0145 23.0897 23.4713 23.5160 23.7479 23.9757 24.1948 24.3714 24.8034 25.0103 25.2319 25.3110 25.6045 25.7516 25.9486 26.1189 26.2373 26.4098 26.5664 26.7744 26.7960 26.9995 27.1882 27.5127 27.6941 27.8758 28.0091 28.2339 28.3949 28.4370 28.7633 28.8035 29.0765 29.4975 29.8213 30.3978 30.4704 30.6495 30.7533 31.0075 31.2254 31.4005 31.4323 31.8177 32.1059 32.2909 32.3305 32.6577 32.7345 32.9905 33.2210 33.3913 33.5731 33.7281 34.0043 34.4865 34.6526 35.1912 35.4057 36.2518 36.7833 37.5902 37.7479 38.8740 39.4382 39.6396 39.9501 40.2017 40.7789 41.3072 46.8647 47.0223 47.8464 47.9320 47.9373 47.9912 48.0519 48.1069 48.2284 48.2537 48.2783 48.3061 48.3803 48.4472 48.4803 48.5284 48.5365 48.5760 48.6006 48.6432 48.6840 48.7263 48.7458 48.8041 48.8297 48.8409 48.8837 48.9085 48.9302 48.9526 48.9905 49.0345 49.0490 49.1141 49.1730 49.2936 49.3780 49.4439 49.8374 50.1459 50.5596 50.6697 51.1418 51.2424 51.3822 52.1970 52.7820 53.1065 53.4625 53.7605 53.8966 53.9549 54.3782 54.4951 54.8020 55.0111 55.3291 55.7134 55.8898 56.4358 66.9983 67.3035 67.7870 68.0681 68.1348 68.7093 68.8853 69.3459 69.7255 69.8205 70.2093 70.4929 71.0497 71.4045 71.6384 73.0450 73.3644 73.9857 74.2869 74.4134 74.5851 74.7524 74.9925 75.0846 75.3803 75.5905 75.8190 76.1644 76.4697 76.8974 687.0673 687.7478 689.7171 690.1106 690.7246 691.7357 692.4587 694.2452 694.7235 695.0679 695.9520 696.1616 696.2716 696.8979 697.1702 -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 -0.903559 0.467579 0.457283 -0.897004 0.468670 -0.946370 0.453221 0.469048 0.455989 -0.903755 0.448832 -0.899456 0.461563 -0.905084 0.457021 0.463254 -0.900962 0.467355 0.470578 -0.931475 0.460171 0.462172 -0.909561 0.458228 0.458961 -0.946491 0.456432 0.454825 -0.908827 0.458934 0.461303 -0.938825 0.452571 0.458450 -0.943443 0.448284 0.458875 -0.906804 0.452509 0.453011 -0.946213 0.462552 0.468585 0.449075 0.472500 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 8.9036 0.5324 0.5427 8.8970 0.5313 8.9464 0.5468 0.5310 0.5440 8.9038 0.5512 8.8995 0.5384 8.9051 0.5430 0.5367 8.9010 0.5326 0.5294 8.9315 0.5398 0.5378 8.9096 0.5418 0.5410 8.9465 0.5436 0.5452 8.9088 0.5411 0.5387 8.9388 0.5474 0.5416 8.9434 0.5517 0.5411 8.9068 0.5475 0.5470 8.9462 0.5374 0.5314 0.5509 0.5275 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 -0.9036 0.4676 0.4573 -0.8970 0.4687 -0.9464 0.4532 0.4690 0.4560 -0.9038 0.4488 -0.8995 0.4616 -0.9051 0.4570 0.4633 -0.9010 0.4674 0.4706 -0.9315 0.4602 0.4622 -0.9096 0.4582 0.4590 -0.9465 0.4564 0.4548 -0.9088 0.4589 0.4613 -0.9388 0.4526 0.4584 -0.9434 0.4483 0.4589 -0.9068 0.4525 0.4530 -0.9462 0.4626 0.4686 0.4491 0.4725 1.6841 0.8116 0.8089 1.6914 0.8058 1.6069 0.8221 0.7649 0.8145 1.6803 0.8013 1.6423 0.7713 1.6726 0.7875 0.8145 1.6861 0.7660 0.8055 1.6564 0.8107 0.8098 1.6322 0.7746 0.8141 1.6008 0.8152 0.8168 1.6371 0.8145 0.7718 1.6058 0.8233 0.8065 1.6047 0.8247 0.8119 1.6313 0.7896 0.8183 1.6014 0.8123 0.7651 0.8211 0.8042 1.6841 0.8116 0.8089 1.6914 0.8058 1.6069 0.8221 0.7649 0.8145 1.6803 0.8013 1.6423 0.7713 1.6726 0.7875 0.8145 1.6861 0.7660 0.8055 1.6564 0.8107 0.8098 1.6322 0.7746 0.8141 1.6008 0.8152 0.8168 1.6371 0.8145 0.7718 1.6058 0.8233 0.8065 1.6047 0.8247 0.8119 1.6313 0.7896 0.8183 1.6014 0.8123 0.7651 0.8211 0.8042 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.1420 0.1258 0.7629 0.6120 0.1884 0.6202 0.7003 0.1093 0.6252 0.7632 0.1383 0.1253 0.1758 0.6692 0.6788 0.1521 0.1332 0.7438 0.1366 0.1053 0.7734 0.1422 0.7450 0.6513 0.1216 0.1632 0.7643 0.6149 0.1318 0.1885 0.6690 0.6636 0.1415 0.1251 0.7751 0.6749 0.6819 0.6899 0.1517 0.6697 0.7729 0.6806 0.6991 0.6839 0.6852 0.1417 0.7658 0.6911 0.6593 0.6981 0.1884 0 21 0 36 0 42 0 44 1 5 1 9 2 11 2 13 3 4 3 7 3 24 3 27 4 31 5 6 5 8 6 22 8 16 9 10 9 20 9 33 11 12 11 32 13 14 13 15 13 43 15 28 16 17 16 18 16 26 18 34 19 20 19 21 19 29 19 39 22 23 22 24 25 26 25 27 25 41 28 29 28 30 31 32 31 33 34 35 34 36 35 37 37 38 37 39 40 41 40 43 40 44 -0.020555661 -1144.217267981010 -0.42530 -0.08845 -0.51376 -0.02072 0.14481 0.12408 1.91468 0.20775 2.12243 2.18725 5.55955 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:2.3653,1.4961,-1.7155;-1.0587,-1.0003,-.5638;-1.5098,2.7602,2.8197;-.4731,-1.9159,2.8577;-1.1669,-1.2158,2.7671;-1.0085,-2.5974,-1.0745;-1.3321,-3.0569,-.269;-.4138,-2.1071,3.7992;-.0348,-2.683,-1.0323;-.9635,-.0752,-.2129;-.0964,-.0824,.2093;-2.0887,2.4008,3.5135;-1.4919,2.2215,4.2465;-.3448,2.8184,1.3014;-.7413,1.9685,1.0831;-.5218,3.3586,.4953;1.7418,-2.5077,-.7984;2.2563,-3.3203,-.8249;2.0477,-1.9666,-1.574;-.3093,1.6038,-2.3048;-.6223,1.0375,-1.5667;.6633,1.6301,-2.1662;-1.8213,-3.7463,1.2945;-2.7277,-3.4354,1.3916;-1.3085,-3.1704,1.8976;1.8819,-1.0696,1.5727;1.8603,-1.5808,.74;1.0647,-1.3191,2.0423;-.835,4.0396,-1.0723;-.677,3.2213,-1.5887;-1.7898,4.157,-1.0968;-2.3729,-.1264,2.2987;-2.276,.7433,2.7343;-2.0285,-.0019,1.3972;2.4362,-1.0111,-2.8765;1.5689,-.9682,-3.327;2.531,-.1249,-2.4752;-.1605,-.7592,-3.9026;-.5958,-1.3893,-3.319;-.2868,.0977,-3.4545;2.2154,1.5571,.9237;2.0505,.6224,1.1855;2.9158,2.2333,-1.9978;1.378,2.0232,1.0935;2.3435,1.5296,-.7207; 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 1440.3162142976 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 3.084e-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:2.3653,1.4961,-1.7155;-1.0587,-1.0003,-.5638;-1.5098,2.7602,2.8197;-.4731,-1.9159,2.8577;-1.1669,-1.2158,2.7671;-1.0085,-2.5974,-1.0745;-1.3321,-3.0569,-.269;-.4138,-2.1071,3.7992;-.0348,-2.683,-1.0323;-.9635,-.0752,-.2129;-.0964,-.0824,.2093;-2.0887,2.4008,3.5135;-1.4919,2.2215,4.2465;-.3448,2.8184,1.3014;-.7413,1.9685,1.0831;-.5218,3.3586,.4953;1.7418,-2.5077,-.7984;2.2563,-3.3203,-.8249;2.0477,-1.9666,-1.574;-.3093,1.6038,-2.3048;-.6223,1.0375,-1.5667;.6633,1.6301,-2.1662;-1.8213,-3.7463,1.2945;-2.7277,-3.4354,1.3916;-1.3085,-3.1704,1.8976;1.8819,-1.0696,1.5727;1.8603,-1.5808,.74;1.0647,-1.3191,2.0423;-.835,4.0396,-1.0723;-.677,3.2213,-1.5887;-1.7898,4.157,-1.0968;-2.3729,-.1264,2.2987;-2.276,.7433,2.7343;-2.0285,-.0019,1.3972;2.4362,-1.0111,-2.8765;1.5689,-.9682,-3.327;2.531,-.1249,-2.4752;-.1605,-.7592,-3.9026;-.5958,-1.3893,-3.319;-.2868,.0977,-3.4545;2.2154,1.5571,.9237;2.0505,.6224,1.1855;2.9158,2.2333,-1.9978;1.378,2.0232,1.0935;2.3435,1.5296,-.7207; 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 3234 GEPOL Volume 1737.1592 GEPOL Surface-area 1352.9964 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.5s) Overall time for CPCM initialization 0.6s -1144.33771981 1440.31621430 -2584.65393411 -4447.87654325 1863.22260914 -0.11781247 -2281.40651072 1137.06879091 2.00639269 75.000071430576 75.000071430576 150.000142861151 -75.154579608439 -6.707612264675 -81.862191873114 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 -530.3514 -530.3282 -530.3040 -530.2616 -530.2562 -530.2013 -530.1642 -530.1406 -530.0863 -530.0714 -529.9650 -529.8731 -529.8666 -529.8511 -529.8096 -30.6240 -30.4589 -30.4290 -30.3036 -30.2590 -30.1893 -30.1650 -30.0386 -29.9722 -29.8254 -29.7042 -29.6332 -29.5840 -29.4239 -29.4059 -16.2714 -16.2372 -16.1223 -16.0817 -15.9697 -15.9492 -15.8789 -15.8489 -15.8140 -15.7819 -15.7252 -15.7020 -15.6837 -15.6360 -15.5615 -13.4236 -13.3094 -13.1214 -12.9521 -12.7411 -12.6820 -12.5065 -12.3323 -12.2621 -12.2338 -12.1072 -11.9090 -11.8729 -11.6713 -11.2596 -10.2107 -10.1972 -10.1515 -10.1479 -10.1127 -10.0567 -10.0265 -10.0017 -9.9786 -9.9113 -9.9046 -9.8415 -9.8147 -9.7626 -9.7443 2.1450 3.5049 3.6069 4.1945 4.4271 4.6026 4.7624 5.0224 5.6517 6.0754 6.2144 6.4957 7.0463 7.3623 7.5930 7.8884 8.2503 8.4616 8.5689 8.7249 9.0193 9.0442 9.2172 9.3054 9.5160 9.7313 9.8231 9.9649 10.2224 10.2925 21.7661 21.9341 22.3427 22.4998 22.8529 23.0106 23.0892 23.4696 23.5127 23.7435 23.9750 24.1939 24.3703 24.7985 25.0031 25.2304 25.3090 25.6067 25.7540 25.9504 26.1179 26.2376 26.4104 26.5659 26.7749 26.7908 26.9988 27.1895 27.5126 27.6957 27.8758 28.0110 28.2368 28.3933 28.4396 28.7669 28.8055 29.0747 29.4984 29.8218 30.4018 30.4765 30.6618 30.7570 31.0120 31.2287 31.4109 31.4360 31.8252 32.1157 32.2907 32.3313 32.6678 32.7362 33.0035 33.2209 33.4041 33.5736 33.7287 34.0091 34.4880 34.6623 35.1903 35.4116 36.2536 36.7908 37.5983 37.7518 38.8798 39.4404 39.6439 39.9555 40.2129 40.7832 41.2904 46.8715 47.0275 47.8421 47.9338 47.9417 47.9904 48.0540 48.1088 48.2275 48.2539 48.2816 48.3103 48.3819 48.4477 48.4814 48.5280 48.5366 48.5783 48.6005 48.6451 48.6874 48.7291 48.7476 48.8056 48.8289 48.8420 48.8845 48.9100 48.9313 48.9516 48.9909 49.0344 49.0515 49.1161 49.1728 49.2941 49.3775 49.4439 49.8374 50.1493 50.5559 50.6684 51.1411 51.2386 51.3836 52.1948 52.7834 53.1033 53.4603 53.7479 53.8970 53.9578 54.3742 54.4983 54.7998 55.0112 55.3222 55.7178 55.8873 56.4299 66.9961 67.3033 67.7794 68.0784 68.1361 68.7114 68.8969 69.3404 69.7373 69.8328 70.2208 70.5132 71.0680 71.4249 71.6710 73.0322 73.3626 73.9847 74.2825 74.4359 74.5949 74.7616 75.0003 75.1152 75.3976 75.6169 75.8319 76.2022 76.4855 76.8894 687.0726 687.7533 689.7283 690.1188 690.7267 691.7416 692.4654 694.2638 694.7258 695.0797 695.9593 696.1740 696.2821 696.9149 697.1900 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 -0.903753 0.467510 0.457029 -0.897065 0.468924 -0.947014 0.453494 0.469204 0.455976 -0.903729 0.448851 -0.899133 0.461587 -0.904837 0.456956 0.463260 -0.901249 0.467459 0.470896 -0.931637 0.460333 0.462073 -0.910008 0.457974 0.459635 -0.946919 0.456865 0.454992 -0.908888 0.458841 0.461258 -0.938853 0.452604 0.458592 -0.943531 0.448381 0.458984 -0.906836 0.452482 0.452884 -0.946471 0.462661 0.468496 0.449130 0.472591 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 8.9038 0.5325 0.5430 8.8971 0.5311 8.9470 0.5465 0.5308 0.5440 8.9037 0.5511 8.8991 0.5384 8.9048 0.5430 0.5367 8.9012 0.5325 0.5291 8.9316 0.5397 0.5379 8.9100 0.5420 0.5404 8.9469 0.5431 0.5450 8.9089 0.5412 0.5387 8.9389 0.5474 0.5414 8.9435 0.5516 0.5410 8.9068 0.5475 0.5471 8.9465 0.5373 0.5315 0.5509 0.5274 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 -0.9038 0.4675 0.4570 -0.8971 0.4689 -0.9470 0.4535 0.4692 0.4560 -0.9037 0.4489 -0.8991 0.4616 -0.9048 0.4570 0.4633 -0.9012 0.4675 0.4709 -0.9316 0.4603 0.4621 -0.9100 0.4580 0.4596 -0.9469 0.4569 0.4550 -0.9089 0.4588 0.4613 -0.9389 0.4526 0.4586 -0.9435 0.4484 0.4590 -0.9068 0.4525 0.4529 -0.9465 0.4627 0.4685 0.4491 0.4726 1.6839 0.8117 0.8090 1.6916 0.8056 1.6064 0.8219 0.7648 0.8146 1.6804 0.8014 1.6425 0.7712 1.6728 0.7874 0.8144 1.6859 0.7659 0.8052 1.6563 0.8106 0.8099 1.6320 0.7747 0.8136 1.6006 0.8149 0.8167 1.6370 0.8147 0.7719 1.6058 0.8232 0.8064 1.6047 0.8246 0.8118 1.6313 0.7898 0.8185 1.6012 0.8122 0.7652 0.8211 0.8042 1.6839 0.8117 0.8090 1.6916 0.8056 1.6064 0.8219 0.7648 0.8146 1.6804 0.8014 1.6425 0.7712 1.6728 0.7874 0.8144 1.6859 0.7659 0.8052 1.6563 0.8106 0.8099 1.6320 0.7747 0.8136 1.6006 0.8149 0.8167 1.6370 0.8147 0.7719 1.6058 0.8232 0.8064 1.6047 0.8246 0.8118 1.6313 0.7898 0.8185 1.6012 0.8122 0.7652 0.8211 0.8042 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.1420 0.1261 0.7630 0.6113 0.1885 0.6202 0.7009 0.1088 0.6247 0.7630 0.1391 0.1252 0.1760 0.6682 0.6786 0.1528 0.1333 0.7437 0.1368 0.1057 0.7734 0.1419 0.7454 0.6515 0.1219 0.1630 0.7642 0.6140 0.1324 0.1890 0.6687 0.6637 0.1417 0.1252 0.7752 0.6735 0.6810 0.6897 0.1522 0.6697 0.7730 0.6807 0.6987 0.6838 0.6849 0.1418 0.7656 0.6911 0.6587 0.6979 0.1891 0 21 0 36 0 42 0 44 1 5 1 9 2 11 2 13 3 4 3 7 3 24 3 27 4 31 5 6 5 8 6 22 8 16 9 10 9 20 9 33 11 12 11 32 13 14 13 15 13 43 15 28 16 17 16 18 16 26 18 34 19 20 19 21 19 29 19 39 22 23 22 24 25 26 25 27 25 41 28 29 28 30 31 32 31 33 34 35 34 36 35 37 37 38 37 39 40 41 40 43 40 44 -0.020564987 -1144.217276143013 -0.43779 -0.08795 -0.52574 -0.02655 0.14321 0.11666 1.92782 0.21533 2.14315 2.20977 5.61680 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:2.3653,1.4961,-1.7155;-1.0587,-1.0003,-.5638;-1.5098,2.7602,2.8197;-.4731,-1.9159,2.8577;-1.1669,-1.2158,2.7671;-1.0085,-2.5974,-1.0745;-1.3321,-3.0569,-.269;-.4138,-2.1071,3.7992;-.0348,-2.683,-1.0323;-.9635,-.0752,-.2129;-.0964,-.0824,.2093;-2.0887,2.4008,3.5135;-1.4919,2.2215,4.2465;-.3448,2.8184,1.3014;-.7413,1.9685,1.0831;-.5218,3.3586,.4953;1.7418,-2.5077,-.7984;2.2563,-3.3203,-.8249;2.0477,-1.9666,-1.574;-.3093,1.6038,-2.3048;-.6223,1.0375,-1.5667;.6633,1.6301,-2.1662;-1.8213,-3.7463,1.2945;-2.7277,-3.4354,1.3916;-1.3085,-3.1704,1.8976;1.8819,-1.0696,1.5727;1.8603,-1.5808,.74;1.0647,-1.3191,2.0423;-.835,4.0396,-1.0723;-.677,3.2213,-1.5887;-1.7898,4.157,-1.0968;-2.3729,-.1264,2.2987;-2.276,.7433,2.7343;-2.0285,-.0019,1.3972;2.4362,-1.0111,-2.8765;1.5689,-.9682,-3.327;2.531,-.1249,-2.4752;-.1605,-.7592,-3.9026;-.5958,-1.3893,-3.319;-.2868,.0977,-3.4545;2.2154,1.5571,.9237;2.0505,.6224,1.1855;2.9158,2.2333,-1.9978;1.378,2.0232,1.0935;2.3435,1.5296,-.7207; 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 1440.3162142976 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 3.084e-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:2.3653,1.4961,-1.7155;-1.0587,-1.0003,-.5638;-1.5098,2.7602,2.8197;-.4731,-1.9159,2.8577;-1.1669,-1.2158,2.7671;-1.0085,-2.5974,-1.0745;-1.3321,-3.0569,-.269;-.4138,-2.1071,3.7992;-.0348,-2.683,-1.0323;-.9635,-.0752,-.2129;-.0964,-.0824,.2093;-2.0887,2.4008,3.5135;-1.4919,2.2215,4.2465;-.3448,2.8184,1.3014;-.7413,1.9685,1.0831;-.5218,3.3586,.4953;1.7418,-2.5077,-.7984;2.2563,-3.3203,-.8249;2.0477,-1.9666,-1.574;-.3093,1.6038,-2.3048;-.6223,1.0375,-1.5667;.6633,1.6301,-2.1662;-1.8213,-3.7463,1.2945;-2.7277,-3.4354,1.3916;-1.3085,-3.1704,1.8976;1.8819,-1.0696,1.5727;1.8603,-1.5808,.74;1.0647,-1.3191,2.0423;-.835,4.0396,-1.0723;-.677,3.2213,-1.5887;-1.7898,4.157,-1.0968;-2.3729,-.1264,2.2987;-2.276,.7433,2.7343;-2.0285,-.0019,1.3972;2.4362,-1.0111,-2.8765;1.5689,-.9682,-3.327;2.531,-.1249,-2.4752;-.1605,-.7592,-3.9026;-.5958,-1.3893,-3.319;-.2868,.0977,-3.4545;2.2154,1.5571,.9237;2.0505,.6224,1.1855;2.9158,2.2333,-1.9978;1.378,2.0232,1.0935;2.3435,1.5296,-.7207; 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 3234 GEPOL Volume 1737.1592 GEPOL Surface-area 1352.9964 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.5s) Overall time for CPCM initialization 0.6s -1144.33773283 1440.31621430 -2584.65394713 -4447.87752800 1863.22358087 -0.11781355 -2281.40747792 1137.06974508 2.00639186 75.000071431137 75.000071431137 150.000142862273 -75.154606334169 -6.707613490548 -81.862219824717 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 -530.3527 -530.3304 -530.3045 -530.2606 -530.2566 -530.2018 -530.1655 -530.1406 -530.0856 -530.0721 -529.9656 -529.8728 -529.8674 -529.8519 -529.8143 -30.6243 -30.4594 -30.4293 -30.3040 -30.2592 -30.1895 -30.1651 -30.0387 -29.9724 -29.8261 -29.7045 -29.6336 -29.5843 -29.4243 -29.4065 -16.2721 -16.2373 -16.1224 -16.0816 -15.9699 -15.9494 -15.8795 -15.8491 -15.8142 -15.7821 -15.7262 -15.7024 -15.6840 -15.6364 -15.5617 -13.4237 -13.3100 -13.1217 -12.9523 -12.7415 -12.6823 -12.5066 -12.3325 -12.2624 -12.2339 -12.1075 -11.9091 -11.8732 -11.6716 -11.2600 -10.2109 -10.1977 -10.1520 -10.1479 -10.1132 -10.0571 -10.0267 -10.0018 -9.9784 -9.9115 -9.9051 -9.8416 -9.8149 -9.7632 -9.7447 2.1448 3.5048 3.6067 4.1942 4.4271 4.6026 4.7623 5.0223 5.6515 6.0752 6.2143 6.4955 7.0461 7.3620 7.5929 7.8882 8.2499 8.4615 8.5687 8.7247 9.0190 9.0437 9.2169 9.3052 9.5158 9.7312 9.8229 9.9645 10.2220 10.2921 21.7660 21.9340 22.3424 22.4995 22.8526 23.0104 23.0890 23.4694 23.5125 23.7433 23.9748 24.1936 24.3701 24.7983 25.0028 25.2303 25.3088 25.6065 25.7540 25.9502 26.1177 26.2374 26.4103 26.5654 26.7746 26.7905 26.9986 27.1892 27.5124 27.6955 27.8756 28.0108 28.2367 28.3932 28.4394 28.7667 28.8052 29.0745 29.4982 29.8216 30.4016 30.4764 30.6613 30.7568 31.0117 31.2284 31.4106 31.4357 31.8246 32.1154 32.2905 32.3311 32.6675 32.7357 33.0030 33.2205 33.4038 33.5735 33.7286 34.0089 34.4878 34.6621 35.1902 35.4114 36.2533 36.7907 37.5981 37.7515 38.8795 39.4400 39.6437 39.9549 40.2126 40.7828 41.2901 46.8712 47.0271 47.8418 47.9336 47.9415 47.9902 48.0538 48.1085 48.2272 48.2537 48.2809 48.3101 48.3817 48.4477 48.4812 48.5278 48.5362 48.5779 48.6003 48.6448 48.6871 48.7287 48.7475 48.8054 48.8288 48.8419 48.8842 48.9098 48.9310 48.9513 48.9906 49.0340 49.0510 49.1159 49.1726 49.2939 49.3774 49.4439 49.8371 50.1493 50.5557 50.6682 51.1408 51.2383 51.3833 52.1945 52.7829 53.1032 53.4602 53.7476 53.8967 53.9574 54.3740 54.4979 54.7993 55.0109 55.3220 55.7177 55.8868 56.4297 66.9960 67.3032 67.7791 68.0784 68.1359 68.7112 68.8967 69.3399 69.7370 69.8327 70.2205 70.5130 71.0679 71.4247 71.6702 73.0320 73.3625 73.9845 74.2822 74.4355 74.5945 74.7610 74.9999 75.1147 75.3973 75.6164 75.8317 76.2018 76.4855 76.8892 687.0718 687.7529 689.7280 690.1178 690.7260 691.7409 692.4652 694.2634 694.7246 695.0789 695.9587 696.1734 696.2812 696.9141 697.1891 -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 -0.903744 0.467513 0.457018 -0.897111 0.468952 -0.947046 0.453502 0.469228 0.455983 -0.903749 0.448865 -0.899127 0.461596 -0.904835 0.456957 0.463265 -0.901269 0.467469 0.470913 -0.931650 0.460347 0.462066 -0.910015 0.457951 0.459667 -0.946995 0.456911 0.455030 -0.908906 0.458838 0.461266 -0.938866 0.452611 0.458606 -0.943548 0.448390 0.458992 -0.906834 0.452479 0.452880 -0.946474 0.462670 0.468483 0.449133 0.472588 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 8.9037 0.5325 0.5430 8.8971 0.5310 8.9470 0.5465 0.5308 0.5440 8.9037 0.5511 8.8991 0.5384 8.9048 0.5430 0.5367 8.9013 0.5325 0.5291 8.9316 0.5397 0.5379 8.9100 0.5420 0.5403 8.9470 0.5431 0.5450 8.9089 0.5412 0.5387 8.9389 0.5474 0.5414 8.9435 0.5516 0.5410 8.9068 0.5475 0.5471 8.9465 0.5373 0.5315 0.5509 0.5274 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 -0.9037 0.4675 0.4570 -0.8971 0.4690 -0.9470 0.4535 0.4692 0.4560 -0.9037 0.4489 -0.8991 0.4616 -0.9048 0.4570 0.4633 -0.9013 0.4675 0.4709 -0.9316 0.4603 0.4621 -0.9100 0.4580 0.4597 -0.9470 0.4569 0.4550 -0.9089 0.4588 0.4613 -0.9389 0.4526 0.4586 -0.9435 0.4484 0.4590 -0.9068 0.4525 0.4529 -0.9465 0.4627 0.4685 0.4491 0.4726 1.6839 0.8117 0.8090 1.6915 0.8056 1.6063 0.8219 0.7648 0.8146 1.6803 0.8014 1.6425 0.7712 1.6728 0.7874 0.8144 1.6858 0.7659 0.8052 1.6563 0.8106 0.8099 1.6320 0.7748 0.8135 1.6005 0.8149 0.8166 1.6370 0.8147 0.7719 1.6058 0.8232 0.8064 1.6047 0.8246 0.8118 1.6313 0.7898 0.8185 1.6012 0.8122 0.7652 0.8211 0.8042 1.6839 0.8117 0.8090 1.6915 0.8056 1.6063 0.8219 0.7648 0.8146 1.6803 0.8014 1.6425 0.7712 1.6728 0.7874 0.8144 1.6858 0.7659 0.8052 1.6563 0.8106 0.8099 1.6320 0.7748 0.8135 1.6005 0.8149 0.8166 1.6370 0.8147 0.7719 1.6058 0.8232 0.8064 1.6047 0.8246 0.8118 1.6313 0.7898 0.8185 1.6012 0.8122 0.7652 0.8211 0.8042 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.1420 0.1261 0.7630 0.6112 0.1885 0.6202 0.7009 0.1088 0.6247 0.7630 0.1391 0.1252 0.1760 0.6682 0.6786 0.1528 0.1334 0.7437 0.1369 0.1057 0.7734 0.1419 0.7454 0.6515 0.1219 0.1629 0.7642 0.6139 0.1324 0.1890 0.6686 0.6637 0.1417 0.1252 0.7752 0.6735 0.6809 0.6897 0.1523 0.6696 0.7729 0.6808 0.6987 0.6837 0.6848 0.1418 0.7656 0.6911 0.6587 0.6979 0.1891 0 21 0 36 0 42 0 44 1 5 1 9 2 11 2 13 3 4 3 7 3 24 3 27 4 31 5 6 5 8 6 22 8 16 9 10 9 20 9 33 11 12 11 32 13 14 13 15 13 43 15 28 16 17 16 18 16 26 18 34 19 20 19 21 19 29 19 39 22 23 22 24 25 26 25 27 25 41 28 29 28 30 31 32 31 33 34 35 34 36 35 37 37 38 37 39 40 41 40 43 40 44 -0.020564987 -1144.217289162253 -0.43779 -0.08801 -0.52579 -0.02655 0.14312 0.11658 1.92782 0.21562 2.14344 2.21007 5.61755