Orca 5.0.4 RELEASE 1 2 3 4 8s4p1d 8s4p1d 8s4p1d 4s 4s2p1d 4s2p1d 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 B F F F O H H H O H O H H H O H O H H O H H O H H O H H O H H 1 2 2 2 3 4 4 4 3 4 3 4 4 4 3 4 3 4 4 3 4 4 3 4 4 3 4 4 3 4 4 211.8008096 AuxInfo=1/0/N:1,2,3,4,5;26;9;15;11;17;20;23;29/E:(2,3,4);;;;;;;;/CRV:1.4;1.3;;;;;;;/rA:31nB4FFFOHHHOHOHHHOHOHHOHHOHHO3HHOHH/rB:s1;s1;s1;s1;s5;;;s7;;;s11;s9;s11;s8;s15;;s17;s17;;s20;s20;;s23;s23;s10;s26;s26;;s29;s29;/rC:.865,-1.4203,1.126;.6925,-2.7859,.8595;-.3419,-.7508,.9009;1.2101,-1.2842,2.4935;1.8626,-.814,.2552;2.7375,-1.2045,.3535;-1.9769,1.0562,1.2154;-1.2427,-2.6113,-1.0872;-2.3295,1.6432,.5369;-1.0736,2.3319,-.0651;1.0019,-.8056,-2.3536;1.3864,-.8026,-1.4506;-2.5708,1.0452,-.2057;1.6917,-1.1359,-2.938;-1.3666,-2.2181,-1.9569;-.5009,-1.8111,-2.1599;1.7634,1.9391,.6902;1.4526,1.907,1.6236;1.8969,.9952,.4636;.7252,1.5761,3.2076;-.2139,1.676,3.0175;.8638,.6202,3.1928;-.4927,1.4567,-2.7523;-1.3598,1.0438,-2.5639;.1346,.7037,-2.6961;-.2605,2.6922,-.5656;.5942,2.3703,-.0532;-.2923,2.2209,-1.4885;-2.7196,.1107,-1.6955;-3.5742,.0173,-2.1277;-2.2942,-.7793,-1.7362; 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 835 RIJ-ON(X) (HFX calculated with O(N)) on functions 835 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 122 Dim 231 ENuc 1099.3260872751 Eh CNVDIIS on DIISMaxIt 12 DIISStart 0.200000 DIISMaxEq 5 DIISBfac 1.050 DIISMaxC 10.000 CNVTRAH auto Auto Start mean grad. ratio tolernc. 1.125000 Auto Start start iteration 1 Auto Start num. interpolation iter. 10 iterations 16 iterations Maxiter - #DIIS iter Number of Davidson start vectors 2 Converg. threshold I (grad. norm) 1.000e-04 Converg. threshold II (energy diff.) 1.000e-05 Micro threshold 0.100 Minimum threshold for Micro iter. 0.010 NR start threshold (gradient norm) 0.001 Initial trust radius 0.400 Minimum AH scaling param. (alpha) 1.000 Maximum AH scaling param. (alpha) 1000.000 Orbital update algorithm Taylor David. guess on Maximum white noise 0.010 Quad. conv. algorithm NR COSX micro iterations for RIJONX calc off CNVSOSCF off CNVShift on LevelShift 0.2500 ShiftErr 0.0010 CNVZerner off CNVDamp on DampFac 0.7000 DampMax 0.9800 DampMin 0.0000 DampErr 0.1000 CNVRico off MaxIter 125 SCFMode Direct Integral package SHARK and LIBINT hybrid scheme DirectResetFreq 20 Thresh 1.000e-09 Eh TCut 1.000e-10 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-05 Eh 1-El. energy change 1.000e-02 Eh TolErr 5.000e-04 Smallest eigenvalue 2.039e-02 Time for diagonalization 0.019 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.012 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" 211.8008096 AuxInfo=1/0/N:1,2,3,4,5;26;9;15;11;17;20;23;29/E:(2,3,4);;;;;;;;/CRV:1.4;1.3;;;;;;;/rA:31nB4FFFOHHHOHOHHHOHOHHOHHOHHO3HHOHH/rB:s1;s1;s1;s1;s5;;;s7;;;s11;s9;s11;s8;s15;;s17;s17;;s20;s20;;s23;s23;s10;s26;s26;;s29;s29;/rC:.865,-1.4203,1.126;.6925,-2.7859,.8595;-.3419,-.7508,.9009;1.2101,-1.2842,2.4935;1.8626,-.814,.2552;2.7375,-1.2045,.3535;-1.9769,1.0562,1.2154;-1.2427,-2.6113,-1.0872;-2.3295,1.6432,.5369;-1.0736,2.3319,-.0651;1.0019,-.8056,-2.3536;1.3864,-.8026,-1.4506;-2.5708,1.0452,-.2057;1.6917,-1.1359,-2.938;-1.3666,-2.2181,-1.9569;-.5009,-1.8111,-2.1599;1.7634,1.9391,.6902;1.4526,1.907,1.6236;1.8969,.9952,.4636;.7252,1.5761,3.2076;-.2139,1.676,3.0175;.8638,.6202,3.1928;-.4927,1.4567,-2.7523;-1.3598,1.0438,-2.5639;.1346,.7037,-2.6961;-.2605,2.6922,-.5656;.5942,2.3703,-.0532;-.2923,2.2209,-1.4885;-2.7196,.1107,-1.6955;-3.5742,.0173,-2.1277;-2.2942,-.7793,-1.7362; Epsilon 78.3550 Refrac 1.3328 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM B F O H 1.9200 1.7300 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 2209 GEPOL Volume 1382.7476 GEPOL Surface-area 1007.9336 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.4s) Overall time for CPCM initialization 0.5s -1010.61241136 1099.32608728 -2109.93849863 -3590.50055495 1480.56205632 -0.07867052 -2014.89771180 1004.28530044 2.00630011 61.000123705265 61.000123705265 122.000247410531 -64.257439359121 -5.533135949350 -69.790575308471 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 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 -681.4074 -681.3256 -681.2465 -531.3037 -530.5312 -530.5150 -530.4843 -530.4007 -530.3761 -530.3488 -530.2312 -530.1825 -191.7187 -35.3069 -34.0202 -33.9482 -31.8063 -30.6650 -30.5933 -30.5029 -30.2860 -30.2292 -30.1006 -29.8326 -29.7350 -17.1176 -17.0997 -16.8455 -16.4153 -16.2679 -16.2449 -16.1353 -16.0659 -16.0276 -15.8836 -15.6204 -14.9425 -14.8127 -13.6002 -13.3912 -13.0326 -12.9545 -12.7909 -12.6107 -12.5413 -12.4491 -12.3210 -12.1880 -11.8433 -11.6808 -11.6246 -11.2500 -10.9204 -10.4638 -10.3929 -10.3545 -10.2714 -10.2578 -10.2125 -10.1181 -9.9334 2.5899 3.4264 3.9609 4.6905 4.8681 5.3953 5.5941 6.5544 6.8183 7.4236 7.6210 7.8207 8.1461 8.5385 8.6736 8.9554 9.0140 9.4310 9.6455 9.9631 10.4431 11.0364 12.6850 13.4106 13.9931 15.4176 20.5432 21.0735 22.5531 23.1999 23.5788 23.7034 23.7952 23.8743 24.1518 24.4232 24.5900 25.3558 25.6271 25.8630 26.0884 26.3458 26.4949 26.6357 27.1040 27.3924 27.9448 28.0964 28.4963 28.7699 28.9451 29.5552 29.9785 30.1979 30.3874 30.7986 31.2342 31.5531 31.7056 31.9570 31.9852 32.2876 32.4842 32.7316 32.8304 32.9521 33.0879 33.4753 33.9335 34.2768 34.4598 34.7032 35.1744 35.4521 35.8642 36.2627 36.6036 36.7751 37.3617 37.7286 38.0397 38.4053 38.7647 39.0031 39.8127 40.9300 41.0616 42.1128 45.3605 46.3848 46.7428 46.9628 47.0952 47.2779 47.6036 47.7579 47.9359 47.9862 48.0765 48.1337 48.1906 48.3260 48.3558 48.4184 48.4472 48.4992 48.6894 48.7339 48.8601 48.9046 49.0220 49.2383 49.3504 49.4399 49.5267 49.7797 50.0987 50.7203 51.0265 51.6954 52.4306 53.0124 53.1462 53.4715 53.5768 54.2094 54.6675 55.1408 56.6887 57.3185 62.9280 65.9371 66.4874 67.4069 67.5744 67.8260 68.2815 68.6015 69.3021 69.5488 70.1374 71.8250 72.7357 73.0518 73.4574 73.6557 74.1324 74.2207 74.7339 74.9720 75.2308 78.2716 78.9413 84.7710 87.6634 89.1001 89.2531 270.7486 687.2561 689.3341 691.4611 692.9510 694.2424 694.8369 695.5326 696.3666 698.5664 890.7442 891.5282 899.5200 -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 B F F F O H H H O H O H H H O H O H H O H H O H H O H H O H H 0.686941 -0.411600 -0.415636 -0.421486 -0.766726 0.479600 0.470473 0.464505 -0.903505 0.496264 -0.894949 0.490242 0.474614 0.474826 -0.908003 0.465445 -0.931747 0.466316 0.482078 -0.885737 0.469377 0.470172 -0.926493 0.463773 0.471353 -0.910977 0.505092 0.500013 -0.897028 0.471976 0.470829 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 B F F F O H H H O H O H H H O H O H H O H H O H H O H H O H H 4.3131 9.4116 9.4156 9.4215 8.7667 0.5204 0.5295 0.5355 8.9035 0.5037 8.8949 0.5098 0.5254 0.5252 8.9080 0.5346 8.9317 0.5337 0.5179 8.8857 0.5306 0.5298 8.9265 0.5362 0.5286 8.9110 0.4949 0.5000 8.8970 0.5280 0.5292 5.0000 9.0000 9.0000 9.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 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 0.6869 -0.4116 -0.4156 -0.4215 -0.7667 0.4796 0.4705 0.4645 -0.9035 0.4963 -0.8949 0.4902 0.4746 0.4748 -0.9080 0.4654 -0.9317 0.4663 0.4821 -0.8857 0.4694 0.4702 -0.9265 0.4638 0.4714 -0.9110 0.5051 0.5000 -0.8970 0.4720 0.4708 3.6876 0.9856 0.9788 0.9832 1.8910 0.7508 0.7730 0.7755 1.6661 0.7832 1.7011 0.7770 0.7979 0.7605 1.6434 0.8045 1.6433 0.8077 0.7884 1.6687 0.7663 0.7878 1.6452 0.8060 0.8007 1.6665 0.7708 0.7771 1.6917 0.7623 0.8042 3.6876 0.9856 0.9788 0.9832 1.8910 0.7508 0.7730 0.7755 1.6661 0.7832 1.7011 0.7770 0.7979 0.7605 1.6434 0.8045 1.6433 0.8077 0.7884 1.6687 0.7663 0.7878 1.6452 0.8060 0.8007 1.6665 0.7708 0.7771 1.6917 0.7623 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 0.9429 0.9111 0.8827 0.8510 0.7426 0.1316 0.1209 0.7493 0.7607 0.2208 0.6585 0.5610 0.6384 0.7581 0.1259 0.1329 0.1359 0.6774 0.1649 0.6582 0.6623 0.2586 0.1500 0.7635 0.7188 0.6822 0.6667 0.2471 0.1230 0.5103 0.5306 0.7607 0.6353 0 1 0 2 0 3 0 4 4 5 4 11 4 18 6 8 7 14 8 9 8 12 9 25 10 11 10 13 10 15 10 24 12 28 14 15 14 30 16 17 16 18 16 26 17 19 19 20 19 21 22 23 22 24 22 27 23 28 25 26 25 27 28 29 28 30 -0.013735403 -1010.516309186247 -6.52690 6.04430 -0.48260 13.37763 -13.52532 -0.14770 -13.61954 11.90727 -1.71226 1.78510 4.53736 Orca 5.0.4 RELEASE 1 2 3 4 8s4p1d 8s4p1d 8s4p1d 4s 4s2p1d 4s2p1d 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 B F F F O H H H O H O H H H O H O H H O H H O H H O H H O H H 1 2 2 2 3 4 4 4 3 4 3 4 4 4 3 4 3 4 4 3 4 4 3 4 4 3 4 4 3 4 4 211.8008096 AuxInfo=1/0/N:1,2,3,4,5;26;9;15;11;17;20;23;29/E:(2,3,4);;;;;;;;/CRV:1.4;1.3;;;;;;;/rA:31nB4FFFOHHHOHOHHHOHOHHOHHOHHO3HHOHH/rB:s1;s1;s1;s1;s5;;;s7;;;s11;s9;s11;s8;s15;;s17;s17;;s20;s20;;s23;s23;s10;s26;s26;;s29;s29;/rC:.865,-1.4211,1.1253;.6972,-2.7876,.8602;-.3433,-.7554,.897;1.207,-1.2824,2.4933;1.8627,-.8132,.2557;2.7382,-1.2023,.3551;-1.9763,1.0585,1.2168;-1.2429,-2.612,-1.0878;-2.3292,1.6435,.5366;-1.0734,2.3326,-.0653;1.0018,-.8053,-2.3533;1.387,-.8022,-1.4507;-2.5695,1.0434,-.2045;1.6905,-1.1371,-2.9381;-1.367,-2.2173,-1.9567;-.5011,-1.8106,-2.1596;1.7641,1.9392,.6911;1.4522,1.9063,1.6241;1.8981,.9954,.464;.7239,1.5766,3.2087;-.2141,1.677,3.0138;.8626,.6207,3.1916;-.4929,1.4569,-2.7523;-1.3601,1.0442,-2.5639;.1341,.7036,-2.6969;-.2597,2.6919,-.5656;.5945,2.3699,-.0524;-.2911,2.2195,-1.4878;-2.7198,.1115,-1.6956;-3.576,.0176,-2.1248;-2.2946,-.7784,-1.7371; 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 835 RIJ-ON(X) (HFX calculated with O(N)) on functions 835 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 122 Dim 231 ENuc 1099.3002521827 Eh CNVDIIS on DIISMaxIt 12 DIISStart 0.200000 DIISMaxEq 5 DIISBfac 1.050 DIISMaxC 10.000 CNVTRAH auto Auto Start mean grad. ratio tolernc. 1.125000 Auto Start start iteration 1 Auto Start num. interpolation iter. 10 iterations 16 iterations Maxiter - #DIIS iter Number of Davidson start vectors 2 Converg. threshold I (grad. norm) 1.000e-04 Converg. threshold II (energy diff.) 1.000e-05 Micro threshold 0.100 Minimum threshold for Micro iter. 0.010 NR start threshold (gradient norm) 0.001 Initial trust radius 0.400 Minimum AH scaling param. (alpha) 1.000 Maximum AH scaling param. (alpha) 1000.000 Orbital update algorithm Taylor David. guess on Maximum white noise 0.010 Quad. conv. algorithm NR COSX micro iterations for RIJONX calc off CNVSOSCF off CNVShift on LevelShift 0.2500 ShiftErr 0.0010 CNVZerner off CNVDamp on DampFac 0.7000 DampMax 0.9800 DampMin 0.0000 DampErr 0.1000 CNVRico off MaxIter 125 SCFMode Direct Integral package SHARK and LIBINT hybrid scheme DirectResetFreq 20 Thresh 1.000e-09 Eh TCut 1.000e-10 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-05 Eh 1-El. energy change 1.000e-02 Eh TolErr 5.000e-04 Smallest eigenvalue 2.040e-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 0.011 sec Total time needed 0.026 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" 211.8008096 AuxInfo=1/0/N:1,2,3,4,5;26;9;15;11;17;20;23;29/E:(2,3,4);;;;;;;;/CRV:1.4;1.3;;;;;;;/rA:31nB4FFFOHHHOHOHHHOHOHHOHHOHHO3HHOHH/rB:s1;s1;s1;s1;s5;;;s7;;;s11;s9;s11;s8;s15;;s17;s17;;s20;s20;;s23;s23;s10;s26;s26;;s29;s29;/rC:.865,-1.4211,1.1253;.6972,-2.7876,.8602;-.3433,-.7554,.897;1.207,-1.2824,2.4933;1.8627,-.8132,.2557;2.7382,-1.2023,.3551;-1.9763,1.0585,1.2168;-1.2429,-2.612,-1.0878;-2.3292,1.6435,.5366;-1.0734,2.3326,-.0653;1.0018,-.8053,-2.3533;1.387,-.8022,-1.4507;-2.5695,1.0434,-.2045;1.6905,-1.1371,-2.9381;-1.367,-2.2173,-1.9567;-.5011,-1.8106,-2.1596;1.7641,1.9392,.6911;1.4522,1.9063,1.6241;1.8981,.9954,.464;.7239,1.5766,3.2087;-.2141,1.677,3.0138;.8626,.6207,3.1916;-.4929,1.4569,-2.7523;-1.3601,1.0442,-2.5639;.1341,.7036,-2.6969;-.2597,2.6919,-.5656;.5945,2.3699,-.0524;-.2911,2.2195,-1.4878;-2.7198,.1115,-1.6956;-3.576,.0176,-2.1248;-2.2946,-.7784,-1.7371; Epsilon 78.3550 Refrac 1.3328 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM B F O H 1.9200 1.7300 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 2208 GEPOL Volume 1382.7056 GEPOL Surface-area 1007.9803 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.3s) Overall time for CPCM initialization 0.4s -1010.61238929 1099.30025218 -2109.91264148 -3590.44297475 1480.53033327 -0.07879360 -2014.89769599 1004.28530669 2.00630008 61.000123209736 61.000123209736 122.000246419472 -64.257451854396 -5.533134206627 -69.790586061022 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 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-16.1363 -16.0643 -16.0276 -15.8823 -15.6201 -14.9425 -14.8121 -13.5999 -13.3899 -13.0309 -12.9557 -12.7898 -12.6119 -12.5411 -12.4483 -12.3220 -12.1892 -11.8433 -11.6806 -11.6247 -11.2497 -10.9196 -10.4635 -10.3933 -10.3544 -10.2715 -10.2582 -10.2132 -10.1185 -9.9325 2.5877 3.4242 3.9614 4.6907 4.8670 5.3978 5.5951 6.5547 6.8228 7.4243 7.6207 7.8209 8.1461 8.5389 8.6756 8.9553 9.0128 9.4291 9.6479 9.9636 10.4432 11.0333 12.6858 13.4112 13.9924 15.4164 20.5423 21.0751 22.5557 23.2016 23.5812 23.7023 23.7981 23.8732 24.1527 24.4257 24.5897 25.3539 25.6286 25.8615 26.0897 26.3433 26.4939 26.6349 27.1012 27.3939 27.9470 28.0952 28.4947 28.7705 28.9463 29.5564 29.9794 30.1977 30.3883 30.7977 31.2372 31.5497 31.7068 31.9598 31.9892 32.2858 32.4830 32.7371 32.8332 32.9564 33.0895 33.4711 33.9330 34.2804 34.4629 34.7038 35.1741 35.4518 35.8627 36.2578 36.5991 36.7705 37.3632 37.7299 38.0373 38.4046 38.7617 38.9995 39.8044 40.9238 41.0647 42.1300 45.3601 46.3852 46.7433 46.9622 47.0950 47.2778 47.6048 47.7598 47.9348 47.9864 48.0765 48.1344 48.1906 48.3265 48.3555 48.4188 48.4501 48.4992 48.6886 48.7322 48.8612 48.9042 49.0201 49.2386 49.3489 49.4407 49.5237 49.7803 50.0990 50.7193 51.0289 51.6959 52.4295 53.0166 53.1501 53.4670 53.5802 54.2122 54.6680 55.1385 56.6838 57.3125 62.9282 65.9490 66.4874 67.4111 67.5726 67.8283 68.2866 68.6055 69.3031 69.5549 70.1312 71.8246 72.7391 73.0470 73.4571 73.6562 74.1293 74.2177 74.7301 74.9706 75.2293 78.2709 78.9353 84.7718 87.6631 89.0972 89.2571 270.7507 687.2543 689.3409 691.4624 692.9515 694.2476 694.8404 695.5321 696.3682 698.5686 890.7446 891.5236 899.5167 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 B F F F O H H H O H O H H H O H O H H O H H O H H O H H O H H 0.686931 -0.411631 -0.415638 -0.421447 -0.766699 0.479595 0.470530 0.464517 -0.903502 0.496275 -0.894931 0.490254 0.474621 0.474828 -0.907999 0.465462 -0.931691 0.466258 0.482027 -0.885837 0.469365 0.470148 -0.926481 0.463779 0.471366 -0.910974 0.505082 0.500000 -0.897035 0.471981 0.470845 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 B F F F O H H H O H O H H H O H O H H O H H O H H O H H O H H 4.3131 9.4116 9.4156 9.4214 8.7667 0.5204 0.5295 0.5355 8.9035 0.5037 8.8949 0.5097 0.5254 0.5252 8.9080 0.5345 8.9317 0.5337 0.5180 8.8858 0.5306 0.5299 8.9265 0.5362 0.5286 8.9110 0.4949 0.5000 8.8970 0.5280 0.5292 5.0000 9.0000 9.0000 9.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 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 0.6869 -0.4116 -0.4156 -0.4214 -0.7667 0.4796 0.4705 0.4645 -0.9035 0.4963 -0.8949 0.4903 0.4746 0.4748 -0.9080 0.4655 -0.9317 0.4663 0.4820 -0.8858 0.4694 0.4701 -0.9265 0.4638 0.4714 -0.9110 0.5051 0.5000 -0.8970 0.4720 0.4708 3.6876 0.9856 0.9788 0.9833 1.8910 0.7508 0.7729 0.7755 1.6661 0.7832 1.7012 0.7769 0.7979 0.7605 1.6434 0.8045 1.6433 0.8077 0.7885 1.6685 0.7663 0.7879 1.6452 0.8060 0.8007 1.6665 0.7708 0.7771 1.6917 0.7623 0.8042 3.6876 0.9856 0.9788 0.9833 1.8910 0.7508 0.7729 0.7755 1.6661 0.7832 1.7012 0.7769 0.7979 0.7605 1.6434 0.8045 1.6433 0.8077 0.7885 1.6685 0.7663 0.7879 1.6452 0.8060 0.8007 1.6665 0.7708 0.7771 1.6917 0.7623 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 0.9430 0.9113 0.8826 0.8510 0.7426 0.1316 0.1210 0.7493 0.7607 0.2208 0.6585 0.5610 0.6384 0.7581 0.1259 0.1328 0.1359 0.6773 0.1649 0.6583 0.6623 0.2586 0.1501 0.7635 0.7187 0.6822 0.6667 0.2471 0.1230 0.5103 0.5306 0.7607 0.6352 0 1 0 2 0 3 0 4 4 5 4 11 4 18 6 8 7 14 8 9 8 12 9 25 10 11 10 13 10 15 10 24 12 28 14 15 14 30 16 17 16 18 16 26 17 19 19 20 19 21 22 23 22 24 22 27 23 28 25 26 25 27 28 29 28 30 -0.013735650 -1010.516298993227 -6.52696 6.04459 -0.48237 13.38730 -13.53611 -0.14881 -13.61168 11.89866 -1.71302 1.78585 4.53927 Orca 5.0.4 RELEASE 1 2 3 4 8s4p1d 8s4p1d 8s4p1d 4s 4s2p1d 4s2p1d 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 B F F F O H H H O H O H H H O H O H H O H H O H H O H H O H H 1 2 2 2 3 4 4 4 3 4 3 4 4 4 3 4 3 4 4 3 4 4 3 4 4 3 4 4 3 4 4 211.8008096 AuxInfo=1/0/N:1,2,3,4,5;26;9;15;11;17;20;23;29/E:(2,3,4);;;;;;;;/CRV:1.4;1.3;;;;;;;/rA:31nB4FFFOHHHOHOHHHOHOHHOHHOHHO3HHOHH/rB:s1;s1;s1;s1;s5;;;s7;;;s11;s9;s11;s8;s15;;s17;s17;;s20;s20;;s23;s23;s10;s26;s26;;s29;s29;/rC:.8653,-1.4214,1.1255;.6965,-2.7876,.8592;-.3428,-.7548,.8985;1.2082,-1.2842,2.4934;1.8628,-.8132,.256;2.7381,-1.2029,.3544;-1.9764,1.0568,1.216;-1.243,-2.6113,-1.0875;-2.3289,1.6436,.5373;-1.0729,2.3317,-.0647;1.0018,-.8056,-2.3531;1.3868,-.8022,-1.4504;-2.5707,1.0455,-.205;1.6911,-1.1366,-2.9378;-1.3671,-2.2174,-1.9568;-.5013,-1.8105,-2.1598;1.7644,1.9391,.6904;1.4527,1.9073,1.6235;1.8978,.9951,.4643;.7233,1.5772,3.2068;-.2153,1.6774,3.015;.8617,.6212,3.1919;-.4929,1.4567,-2.7522;-1.36,1.0438,-2.5638;.1344,.7037,-2.696;-.2598,2.692,-.5655;.595,2.3703,-.0532;-.2918,2.2205,-1.4882;-2.72,.1115,-1.6949;-3.5753,.0176,-2.1258;-2.2945,-.7785,-1.7359; 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 835 RIJ-ON(X) (HFX calculated with O(N)) on functions 835 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 122 Dim 231 ENuc 1099.2966549696 Eh CNVDIIS on DIISMaxIt 12 DIISStart 0.200000 DIISMaxEq 5 DIISBfac 1.050 DIISMaxC 10.000 CNVTRAH auto Auto Start mean grad. ratio tolernc. 1.125000 Auto Start start iteration 1 Auto Start num. interpolation iter. 10 iterations 16 iterations Maxiter - #DIIS iter Number of Davidson start vectors 2 Converg. threshold I (grad. norm) 1.000e-04 Converg. threshold II (energy diff.) 1.000e-05 Micro threshold 0.100 Minimum threshold for Micro iter. 0.010 NR start threshold (gradient norm) 0.001 Initial trust radius 0.400 Minimum AH scaling param. (alpha) 1.000 Maximum AH scaling param. (alpha) 1000.000 Orbital update algorithm Taylor David. guess on Maximum white noise 0.010 Quad. conv. algorithm NR COSX micro iterations for RIJONX calc off CNVSOSCF off CNVShift on LevelShift 0.2500 ShiftErr 0.0010 CNVZerner off CNVDamp on DampFac 0.7000 DampMax 0.9800 DampMin 0.0000 DampErr 0.1000 CNVRico off MaxIter 125 SCFMode Direct Integral package SHARK and LIBINT hybrid scheme DirectResetFreq 20 Thresh 1.000e-09 Eh TCut 1.000e-10 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-05 Eh 1-El. energy change 1.000e-02 Eh TolErr 5.000e-04 Smallest eigenvalue 2.039e-02 Time for diagonalization 0.014 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.010 sec Total time needed 0.025 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" 211.8008096 AuxInfo=1/0/N:1,2,3,4,5;26;9;15;11;17;20;23;29/E:(2,3,4);;;;;;;;/CRV:1.4;1.3;;;;;;;/rA:31nB4FFFOHHHOHOHHHOHOHHOHHOHHO3HHOHH/rB:s1;s1;s1;s1;s5;;;s7;;;s11;s9;s11;s8;s15;;s17;s17;;s20;s20;;s23;s23;s10;s26;s26;;s29;s29;/rC:.8653,-1.4214,1.1255;.6965,-2.7876,.8592;-.3428,-.7548,.8985;1.2082,-1.2842,2.4934;1.8628,-.8132,.256;2.7381,-1.2029,.3544;-1.9764,1.0568,1.216;-1.243,-2.6113,-1.0875;-2.3289,1.6436,.5373;-1.0729,2.3317,-.0647;1.0018,-.8056,-2.3531;1.3868,-.8022,-1.4504;-2.5707,1.0455,-.205;1.6911,-1.1366,-2.9378;-1.3671,-2.2174,-1.9568;-.5013,-1.8105,-2.1598;1.7644,1.9391,.6904;1.4527,1.9073,1.6235;1.8978,.9951,.4643;.7233,1.5772,3.2068;-.2153,1.6774,3.015;.8617,.6212,3.1919;-.4929,1.4567,-2.7522;-1.36,1.0438,-2.5638;.1344,.7037,-2.696;-.2598,2.692,-.5655;.595,2.3703,-.0532;-.2918,2.2205,-1.4882;-2.72,.1115,-1.6949;-3.5753,.0176,-2.1258;-2.2945,-.7785,-1.7359; Epsilon 78.3550 Refrac 1.3328 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM B F O H 1.9200 1.7300 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 2209 GEPOL Volume 1382.7549 GEPOL Surface-area 1008.0305 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.3s) Overall time for CPCM initialization 0.4s -1010.61240983 1099.29665497 -2109.90906480 -3590.44033040 1480.53126560 -0.07872764 -2014.89810513 1004.28569530 2.00629972 61.000124687863 61.000124687863 122.000249375726 -64.257434944827 -5.533129896456 -69.790564841283 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 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 -681.4026 -681.3269 -681.2471 -531.3045 -530.5327 -530.5153 -530.4871 -530.4009 -530.3748 -530.3502 -530.2301 -530.1834 -191.7181 -35.3062 -34.0193 -33.9476 -31.8063 -30.6652 -30.5939 -30.5036 -30.2864 -30.2294 -30.1006 -29.8326 -29.7350 -17.1170 -17.0998 -16.8455 -16.4155 -16.2688 -16.2458 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47.6054 47.7578 47.9357 47.9863 48.0755 48.1336 48.1910 48.3255 48.3552 48.4174 48.4486 48.4995 48.6893 48.7328 48.8601 48.9044 49.0216 49.2379 49.3506 49.4401 49.5260 49.7783 50.0992 50.7197 51.0274 51.6948 52.4290 53.0146 53.1485 53.4677 53.5782 54.2093 54.6660 55.1404 56.6894 57.3111 62.9283 65.9371 66.4852 67.4101 67.5718 67.8266 68.2812 68.6009 69.3019 69.5495 70.1379 71.8253 72.7345 73.0518 73.4572 73.6568 74.1304 74.2189 74.7318 74.9762 75.2302 78.2724 78.9356 84.7724 87.6628 89.0976 89.2565 270.7497 687.2548 689.3331 691.4591 692.9505 694.2421 694.8367 695.5327 696.3672 698.5668 890.7461 891.5265 899.5190 -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 B F F F O H H H O H O H H H O H O H H O H H O H H O H H O H H 0.686915 -0.411632 -0.415627 -0.421471 -0.766722 0.479608 0.470538 0.464511 -0.903496 0.496290 -0.894900 0.490233 0.474604 0.474835 -0.908013 0.465450 -0.931778 0.466241 0.482056 -0.885754 0.469389 0.470171 -0.926483 0.463787 0.471370 -0.910978 0.505072 0.499998 -0.897035 0.471983 0.470838 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 B F F F O H H H O H O H H H O H O H H O H H O H H O H H O H H 4.3131 9.4116 9.4156 9.4215 8.7667 0.5204 0.5295 0.5355 8.9035 0.5037 8.8949 0.5098 0.5254 0.5252 8.9080 0.5346 8.9318 0.5338 0.5179 8.8858 0.5306 0.5298 8.9265 0.5362 0.5286 8.9110 0.4949 0.5000 8.8970 0.5280 0.5292 5.0000 9.0000 9.0000 9.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 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 0.6869 -0.4116 -0.4156 -0.4215 -0.7667 0.4796 0.4705 0.4645 -0.9035 0.4963 -0.8949 0.4902 0.4746 0.4748 -0.9080 0.4654 -0.9318 0.4662 0.4821 -0.8858 0.4694 0.4702 -0.9265 0.4638 0.4714 -0.9110 0.5051 0.5000 -0.8970 0.4720 0.4708 3.6877 0.9856 0.9788 0.9832 1.8910 0.7508 0.7729 0.7755 1.6661 0.7832 1.7012 0.7770 0.7979 0.7605 1.6434 0.8045 1.6432 0.8078 0.7885 1.6687 0.7663 0.7878 1.6452 0.8060 0.8007 1.6665 0.7709 0.7771 1.6917 0.7623 0.8042 3.6877 0.9856 0.9788 0.9832 1.8910 0.7508 0.7729 0.7755 1.6661 0.7832 1.7012 0.7770 0.7979 0.7605 1.6434 0.8045 1.6432 0.8078 0.7885 1.6687 0.7663 0.7878 1.6452 0.8060 0.8007 1.6665 0.7709 0.7771 1.6917 0.7623 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 0.9430 0.9113 0.8827 0.8510 0.7426 0.1316 0.1211 0.7493 0.7607 0.2209 0.6585 0.5610 0.6385 0.7581 0.1259 0.1328 0.1359 0.6774 0.1649 0.6583 0.6622 0.2586 0.1501 0.7635 0.7188 0.6822 0.6667 0.2471 0.1229 0.5103 0.5306 0.7607 0.6353 0 1 0 2 0 3 0 4 4 5 4 11 4 18 6 8 7 14 8 9 8 12 9 25 10 11 10 13 10 15 10 24 12 28 14 15 14 30 16 17 16 18 16 26 17 19 19 20 19 21 22 23 22 24 22 27 23 28 25 26 25 27 28 29 28 30 -0.013735335 -1010.516328242707 -6.53108 6.04664 -0.48444 13.39239 -13.53806 -0.14567 -13.61232 11.90051 -1.71181 1.78499 4.53709 Orca 5.0.4 RELEASE 1 2 3 4 8s4p1d 8s4p1d 8s4p1d 4s 4s2p1d 4s2p1d 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 B F F F O H H H O H O H H H O H O H H O H H O H H O H H O H H 1 2 2 2 3 4 4 4 3 4 3 4 4 4 3 4 3 4 4 3 4 4 3 4 4 3 4 4 3 4 4 211.8008096 AuxInfo=1/0/N:1,2,3,4,5;26;9;15;11;17;20;23;29/E:(2,3,4);;;;;;;;/CRV:1.4;1.3;;;;;;;/rA:31nB4FFFOHHHOHOHHHOHOHHOHHOHHO3HHOHH/rB:s1;s1;s1;s1;s5;;;s7;;;s11;s9;s11;s8;s15;;s17;s17;;s20;s20;;s23;s23;s10;s26;s26;;s29;s29;/rC:.8657,-1.4219,1.1255;.6981,-2.7883,.8596;-.3428,-.7563,.8978;1.208,-1.2838,2.4935;1.863,-.8132,.2561;2.7385,-1.2026,.3545;-1.9763,1.0581,1.217;-1.2435,-2.6111,-1.0877;-2.3287,1.6439,.5374;-1.0729,2.3321,-.0648;1.0019,-.8055,-2.3531;1.3869,-.8023,-1.4503;-2.5696,1.0448,-.2045;1.6909,-1.1369,-2.9377;-1.3672,-2.2172,-1.9571;-.5013,-1.8101,-2.1596;1.7646,1.9391,.6906;1.453,1.9073,1.6238;1.8978,.995,.4645;.7221,1.5774,3.2066;-.2162,1.6779,3.0134;.8604,.6215,3.1909;-.4928,1.4567,-2.7521;-1.3601,1.0441,-2.5636;.1342,.7035,-2.6962;-.2595,2.6919,-.5654;.5951,2.3698,-.053;-.2917,2.2206,-1.4882;-2.72,.1116,-1.6947;-3.5758,.018,-2.1247;-2.2949,-.7785,-1.7359; 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 835 RIJ-ON(X) (HFX calculated with O(N)) on functions 835 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 122 Dim 231 ENuc 1099.2766065752 Eh CNVDIIS on DIISMaxIt 12 DIISStart 0.200000 DIISMaxEq 5 DIISBfac 1.050 DIISMaxC 10.000 CNVTRAH auto Auto Start mean grad. ratio tolernc. 1.125000 Auto Start start iteration 1 Auto Start num. interpolation iter. 10 iterations 16 iterations Maxiter - #DIIS iter Number of Davidson start vectors 2 Converg. threshold I (grad. norm) 1.000e-04 Converg. threshold II (energy diff.) 1.000e-05 Micro threshold 0.100 Minimum threshold for Micro iter. 0.010 NR start threshold (gradient norm) 0.001 Initial trust radius 0.400 Minimum AH scaling param. (alpha) 1.000 Maximum AH scaling param. (alpha) 1000.000 Orbital update algorithm Taylor David. guess on Maximum white noise 0.010 Quad. conv. algorithm NR COSX micro iterations for RIJONX calc off CNVSOSCF off CNVShift on LevelShift 0.2500 ShiftErr 0.0010 CNVZerner off CNVDamp on DampFac 0.7000 DampMax 0.9800 DampMin 0.0000 DampErr 0.1000 CNVRico off MaxIter 125 SCFMode Direct Integral package SHARK and LIBINT hybrid scheme DirectResetFreq 20 Thresh 1.000e-09 Eh TCut 1.000e-10 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-05 Eh 1-El. energy change 1.000e-02 Eh TolErr 5.000e-04 Smallest eigenvalue 2.039e-02 Time for diagonalization 0.020 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.011 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" 211.8008096 AuxInfo=1/0/N:1,2,3,4,5;26;9;15;11;17;20;23;29/E:(2,3,4);;;;;;;;/CRV:1.4;1.3;;;;;;;/rA:31nB4FFFOHHHOHOHHHOHOHHOHHOHHO3HHOHH/rB:s1;s1;s1;s1;s5;;;s7;;;s11;s9;s11;s8;s15;;s17;s17;;s20;s20;;s23;s23;s10;s26;s26;;s29;s29;/rC:.8657,-1.4219,1.1255;.6981,-2.7883,.8596;-.3428,-.7563,.8978;1.208,-1.2838,2.4935;1.863,-.8132,.2561;2.7385,-1.2026,.3545;-1.9763,1.0581,1.217;-1.2435,-2.6111,-1.0877;-2.3287,1.6439,.5374;-1.0729,2.3321,-.0648;1.0019,-.8055,-2.3531;1.3869,-.8023,-1.4503;-2.5696,1.0448,-.2045;1.6909,-1.1369,-2.9377;-1.3672,-2.2172,-1.9571;-.5013,-1.8101,-2.1596;1.7646,1.9391,.6906;1.453,1.9073,1.6238;1.8978,.995,.4645;.7221,1.5774,3.2066;-.2162,1.6779,3.0134;.8604,.6215,3.1909;-.4928,1.4567,-2.7521;-1.3601,1.0441,-2.5636;.1342,.7035,-2.6962;-.2595,2.6919,-.5654;.5951,2.3698,-.053;-.2917,2.2206,-1.4882;-2.72,.1116,-1.6947;-3.5758,.018,-2.1247;-2.2949,-.7785,-1.7359; Epsilon 78.3550 Refrac 1.3328 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM B F O H 1.9200 1.7300 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 2209 GEPOL Volume 1382.7774 GEPOL Surface-area 1008.0941 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.3s) Overall time for CPCM initialization 0.5s -1010.61238114 1099.27660658 -2109.88898771 -3590.39758539 1480.50859768 -0.07878030 -2014.89768537 1004.28530423 2.00630008 61.000124530316 61.000124530316 122.000249060633 -64.257474135392 -5.533128360544 -69.790602495935 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 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 -681.4116 -681.3236 -681.2437 -531.3049 -530.5316 -530.5173 -530.4837 -530.4008 -530.3718 -530.3481 -530.2313 -530.1799 -191.7179 -35.3063 -34.0197 -33.9475 -31.8064 -30.6652 -30.5933 -30.5033 -30.2861 -30.2290 -30.1002 -29.8324 -29.7342 -17.1170 -17.0995 -16.8455 -16.4159 -16.2691 -16.2457 -16.1352 -16.0647 -16.0279 -15.8831 -15.6199 -14.9421 -14.8116 -13.5998 -13.3902 -13.0311 -12.9547 -12.7897 -12.6109 -12.5414 -12.4482 -12.3212 -12.1886 -11.8432 -11.6803 -11.6245 -11.2493 -10.9196 -10.4640 -10.3932 -10.3547 -10.2714 -10.2580 -10.2115 -10.1181 -9.9327 2.5876 3.4241 3.9612 4.6905 4.8673 5.3975 5.5950 6.5546 6.8216 7.4234 7.6209 7.8206 8.1457 8.5394 8.6761 8.9544 9.0141 9.4304 9.6465 9.9635 10.4430 11.0356 12.6860 13.4111 13.9936 15.4179 20.5432 21.0751 22.5533 23.2002 23.5793 23.7021 23.7971 23.8752 24.1530 24.4249 24.5897 25.3548 25.6292 25.8617 26.0904 26.3436 26.4951 26.6356 27.1029 27.3934 27.9466 28.0959 28.4941 28.7721 28.9447 29.5545 29.9785 30.1966 30.3866 30.7995 31.2352 31.5519 31.7071 31.9575 31.9881 32.2855 32.4851 32.7362 32.8326 32.9545 33.0901 33.4729 33.9339 34.2808 34.4652 34.7019 35.1732 35.4528 35.8625 36.2571 36.5992 36.7705 37.3646 37.7293 38.0350 38.4003 38.7591 38.9998 39.8069 40.9216 41.0664 42.1165 45.3612 46.3837 46.7436 46.9622 47.0953 47.2780 47.6064 47.7584 47.9357 47.9868 48.0758 48.1340 48.1912 48.3260 48.3554 48.4181 48.4500 48.4997 48.6893 48.7325 48.8609 48.9039 49.0209 49.2394 49.3505 49.4409 49.5258 49.7798 50.0997 50.7202 51.0274 51.6954 52.4291 53.0147 53.1492 53.4667 53.5788 54.2097 54.6662 55.1407 56.6889 57.3102 62.9280 65.9395 66.4854 67.4124 67.5713 67.8290 68.2865 68.6019 69.3021 69.5507 70.1367 71.8254 72.7348 73.0526 73.4555 73.6553 74.1311 74.2191 74.7314 74.9750 75.2309 78.2722 78.9357 84.7727 87.6629 89.0980 89.2559 270.7494 687.2545 689.3383 691.4599 692.9515 694.2448 694.8393 695.5334 696.3684 698.5675 890.7452 891.5246 899.5189 -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 B F F F O H H H O H O H H H O H O H H O H H O H H O H H O H H 0.686929 -0.411623 -0.415634 -0.421504 -0.766708 0.479597 0.470546 0.464515 -0.903496 0.496285 -0.894911 0.490237 0.474632 0.474846 -0.908019 0.465457 -0.931763 0.466231 0.482051 -0.885763 0.469391 0.470149 -0.926472 0.463780 0.471369 -0.910991 0.505062 0.500010 -0.897026 0.471985 0.470838 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 B F F F O H H H O H O H H H O H O H H O H H O H H O H H O H H 4.3131 9.4116 9.4156 9.4215 8.7667 0.5204 0.5295 0.5355 8.9035 0.5037 8.8949 0.5098 0.5254 0.5252 8.9080 0.5345 8.9318 0.5338 0.5179 8.8858 0.5306 0.5299 8.9265 0.5362 0.5286 8.9110 0.4949 0.5000 8.8970 0.5280 0.5292 5.0000 9.0000 9.0000 9.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 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 0.6869 -0.4116 -0.4156 -0.4215 -0.7667 0.4796 0.4705 0.4645 -0.9035 0.4963 -0.8949 0.4902 0.4746 0.4748 -0.9080 0.4655 -0.9318 0.4662 0.4821 -0.8858 0.4694 0.4701 -0.9265 0.4638 0.4714 -0.9110 0.5051 0.5000 -0.8970 0.4720 0.4708 3.6877 0.9856 0.9788 0.9832 1.8910 0.7508 0.7729 0.7755 1.6661 0.7832 1.7012 0.7770 0.7979 0.7605 1.6434 0.8045 1.6433 0.8078 0.7885 1.6686 0.7663 0.7878 1.6452 0.8060 0.8007 1.6665 0.7709 0.7771 1.6917 0.7623 0.8042 3.6877 0.9856 0.9788 0.9832 1.8910 0.7508 0.7729 0.7755 1.6661 0.7832 1.7012 0.7770 0.7979 0.7605 1.6434 0.8045 1.6433 0.8078 0.7885 1.6686 0.7663 0.7878 1.6452 0.8060 0.8007 1.6665 0.7709 0.7771 1.6917 0.7623 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 0.9430 0.9113 0.8827 0.8509 0.7426 0.1316 0.1211 0.7493 0.7608 0.2209 0.6584 0.5609 0.6385 0.7580 0.1259 0.1328 0.1359 0.6774 0.1649 0.6583 0.6622 0.2586 0.1501 0.7635 0.7188 0.6822 0.6667 0.2471 0.1229 0.5103 0.5306 0.7607 0.6353 0 1 0 2 0 3 0 4 4 5 4 11 4 18 6 8 7 14 8 9 8 12 9 25 10 11 10 13 10 15 10 24 12 28 14 15 14 30 16 17 16 18 16 26 17 19 19 20 19 21 22 23 22 24 22 27 23 28 25 26 25 27 28 29 28 30 -0.013735304 -1010.516308038986 -6.53562 6.04948 -0.48614 13.39791 -13.54242 -0.14451 -13.61138 11.89966 -1.71172 1.78527 4.53781 Orca 5.0.4 RELEASE 1 2 3 4 8s4p1d 8s4p1d 8s4p1d 4s 4s2p1d 4s2p1d 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 B F F F O H H H O H O H H H O H O H H O H H O H H O H H O H H 1 2 2 2 3 4 4 4 3 4 3 4 4 4 3 4 3 4 4 3 4 4 3 4 4 3 4 4 3 4 4 211.8008096 AuxInfo=1/0/N:1,2,3,4,5;26;9;15;11;17;20;23;29/E:(2,3,4);;;;;;;;/CRV:1.4;1.3;;;;;;;/rA:31nB4FFFOHHHOHOHHHOHOHHOHHOHHO3HHOHH/rB:s1;s1;s1;s1;s5;;;s7;;;s11;s9;s11;s8;s15;;s17;s17;;s20;s20;;s23;s23;s10;s26;s26;;s29;s29;/rC:.8666,-1.4236,1.125;.7032,-2.7905,.8596;-.3434,-.7614,.8955;1.2065,-1.2839,2.4935;1.8636,-.8127,.2568;2.7395,-1.201,.3554;-1.975,1.0581,1.2176;-1.2437,-2.6111,-1.0883;-2.3271,1.6446,.5385;-1.0713,2.3318,-.0642;1.0018,-.8054,-2.3525;1.3874,-.8017,-1.4501;-2.5699,1.0463,-.2035;1.6903,-1.1379,-2.9374;-1.368,-2.2161,-1.957;-.502,-1.8095,-2.16;1.7654,1.9391,.6909;1.4519,1.9075,1.6234;1.8981,.9949,.4649;.7187,1.5785,3.2052;-.2192,1.679,3.0098;.8571,.6226,3.19;-.4932,1.4566,-2.7522;-1.3603,1.0441,-2.5634;.1339,.7034,-2.6967;-.2585,2.6918,-.5657;.5967,2.3713,-.0534;-.2906,2.2193,-1.4878;-2.7206,.1127,-1.6932;-3.5769,.0184,-2.122;-2.295,-.7771,-1.7346; 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 835 RIJ-ON(X) (HFX calculated with O(N)) on functions 835 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 122 Dim 231 ENuc 1099.2295226707 Eh CNVDIIS on DIISMaxIt 12 DIISStart 0.200000 DIISMaxEq 5 DIISBfac 1.050 DIISMaxC 10.000 CNVTRAH auto Auto Start mean grad. ratio tolernc. 1.125000 Auto Start start iteration 1 Auto Start num. interpolation iter. 10 iterations 16 iterations Maxiter - #DIIS iter Number of Davidson start vectors 2 Converg. threshold I (grad. norm) 1.000e-04 Converg. threshold II (energy diff.) 1.000e-05 Micro threshold 0.100 Minimum threshold for Micro iter. 0.010 NR start threshold (gradient norm) 0.001 Initial trust radius 0.400 Minimum AH scaling param. (alpha) 1.000 Maximum AH scaling param. (alpha) 1000.000 Orbital update algorithm Taylor David. guess on Maximum white noise 0.010 Quad. conv. algorithm NR COSX micro iterations for RIJONX calc off CNVSOSCF off CNVShift on LevelShift 0.2500 ShiftErr 0.0010 CNVZerner off CNVDamp on DampFac 0.7000 DampMax 0.9800 DampMin 0.0000 DampErr 0.1000 CNVRico off MaxIter 125 SCFMode Direct Integral package SHARK and LIBINT hybrid scheme DirectResetFreq 20 Thresh 1.000e-09 Eh TCut 1.000e-10 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-05 Eh 1-El. energy change 1.000e-02 Eh TolErr 5.000e-04 Smallest eigenvalue 2.040e-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 0.046 sec Total time needed 0.062 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" 211.8008096 AuxInfo=1/0/N:1,2,3,4,5;26;9;15;11;17;20;23;29/E:(2,3,4);;;;;;;;/CRV:1.4;1.3;;;;;;;/rA:31nB4FFFOHHHOHOHHHOHOHHOHHOHHO3HHOHH/rB:s1;s1;s1;s1;s5;;;s7;;;s11;s9;s11;s8;s15;;s17;s17;;s20;s20;;s23;s23;s10;s26;s26;;s29;s29;/rC:.8666,-1.4236,1.125;.7032,-2.7905,.8596;-.3434,-.7614,.8955;1.2065,-1.2839,2.4935;1.8636,-.8127,.2568;2.7395,-1.201,.3554;-1.975,1.0581,1.2176;-1.2437,-2.6111,-1.0883;-2.3271,1.6446,.5385;-1.0713,2.3318,-.0642;1.0018,-.8054,-2.3525;1.3874,-.8017,-1.4501;-2.5699,1.0463,-.2035;1.6903,-1.1379,-2.9374;-1.368,-2.2161,-1.957;-.502,-1.8095,-2.16;1.7654,1.9391,.6909;1.4519,1.9075,1.6234;1.8981,.9949,.4649;.7187,1.5785,3.2052;-.2192,1.679,3.0098;.8571,.6226,3.19;-.4932,1.4566,-2.7522;-1.3603,1.0441,-2.5634;.1339,.7034,-2.6967;-.2585,2.6918,-.5657;.5967,2.3713,-.0534;-.2906,2.2193,-1.4878;-2.7206,.1127,-1.6932;-3.5769,.0184,-2.122;-2.295,-.7771,-1.7346; Epsilon 78.3550 Refrac 1.3328 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM B F O H 1.9200 1.7300 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 2207 GEPOL Volume 1382.8305 GEPOL Surface-area 1008.2501 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.4s) Overall time for CPCM initialization 0.5s -1010.61236262 1099.22952267 -2109.84188529 -3590.30183167 1480.45994638 -0.07885454 -2014.89766289 1004.28530027 2.00630006 61.000126916239 61.000126916239 122.000253832477 -64.257443504934 -5.533115329776 -69.790558834710 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 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 -681.4015 -681.3252 -681.2453 -531.3036 -530.5337 -530.5161 -530.4878 -530.4003 -530.3726 -530.3502 -530.2311 -530.1827 -191.7172 -35.3048 -34.0177 -33.9466 -31.8062 -30.6652 -30.5938 -30.5040 -30.2865 -30.2294 -30.1004 -29.8326 -29.7346 -17.1164 -17.0992 -16.8456 -16.4153 -16.2702 -16.2465 -16.1354 -16.0645 -16.0286 -15.8828 -15.6195 -14.9406 -14.8108 -13.5996 -13.3902 -13.0309 -12.9546 -12.7884 -12.6109 -12.5421 -12.4477 -12.3216 -12.1881 -11.8427 -11.6804 -11.6236 -11.2480 -10.9195 -10.4640 -10.3933 -10.3543 -10.2722 -10.2588 -10.2124 -10.1180 -9.9329 2.5858 3.4225 3.9614 4.6904 4.8668 5.3990 5.5955 6.5542 6.8236 7.4229 7.6201 7.8194 8.1461 8.5389 8.6782 8.9534 9.0148 9.4297 9.6461 9.9646 10.4413 11.0348 12.6864 13.4113 13.9936 15.4176 20.5419 21.0764 22.5524 23.2004 23.5770 23.6997 23.7982 23.8770 24.1559 24.4265 24.5902 25.3540 25.6296 25.8615 26.0918 26.3421 26.4946 26.6350 27.1013 27.3939 27.9475 28.0970 28.4931 28.7734 28.9436 29.5543 29.9797 30.1944 30.3848 30.8014 31.2364 31.5512 31.7080 31.9549 31.9881 32.2846 32.4854 32.7383 32.8347 32.9547 33.0929 33.4705 33.9370 34.2852 34.4707 34.7007 35.1739 35.4531 35.8581 36.2540 36.5948 36.7672 37.3641 37.7300 38.0325 38.3977 38.7574 38.9956 39.8035 40.9166 41.0647 42.1193 45.3619 46.3824 46.7435 46.9614 47.0970 47.2783 47.6082 47.7592 47.9354 47.9871 48.0749 48.1339 48.1916 48.3254 48.3547 48.4170 48.4498 48.5003 48.6893 48.7320 48.8599 48.9059 49.0207 49.2387 49.3502 49.4397 49.5241 49.7779 50.1017 50.7168 51.0284 51.6947 52.4274 53.0164 53.1532 53.4623 53.5795 54.2100 54.6657 55.1392 56.6900 57.3017 62.9269 65.9359 66.4819 67.4158 67.5675 67.8272 68.2824 68.5986 69.3011 69.5494 70.1343 71.8249 72.7319 73.0550 73.4553 73.6546 74.1270 74.2183 74.7301 74.9806 75.2326 78.2798 78.9351 84.7730 87.6612 89.0958 89.2577 270.7493 687.2528 689.3359 691.4576 692.9482 694.2444 694.8385 695.5324 696.3684 698.5692 890.7476 891.5227 899.5179 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 B F F F O H H H O H O H H H O H O H H O H H O H H O H H O H H 0.686953 -0.411637 -0.415648 -0.421534 -0.766733 0.479606 0.470607 0.464532 -0.903497 0.496306 -0.894875 0.490227 0.474636 0.474846 -0.908009 0.465452 -0.931828 0.466211 0.482030 -0.885769 0.469432 0.470137 -0.926435 0.463787 0.471390 -0.911013 0.505044 0.500006 -0.897042 0.471984 0.470836 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 B F F F O H H H O H O H H H O H O H H O H H O H H O H H O H H 4.3130 9.4116 9.4156 9.4215 8.7667 0.5204 0.5294 0.5355 8.9035 0.5037 8.8949 0.5098 0.5254 0.5252 8.9080 0.5345 8.9318 0.5338 0.5180 8.8858 0.5306 0.5299 8.9264 0.5362 0.5286 8.9110 0.4950 0.5000 8.8970 0.5280 0.5292 5.0000 9.0000 9.0000 9.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 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 0.6870 -0.4116 -0.4156 -0.4215 -0.7667 0.4796 0.4706 0.4645 -0.9035 0.4963 -0.8949 0.4902 0.4746 0.4748 -0.9080 0.4655 -0.9318 0.4662 0.4820 -0.8858 0.4694 0.4701 -0.9264 0.4638 0.4714 -0.9110 0.5050 0.5000 -0.8970 0.4720 0.4708 3.6876 0.9856 0.9787 0.9831 1.8910 0.7508 0.7728 0.7754 1.6661 0.7831 1.7012 0.7770 0.7979 0.7605 1.6434 0.8045 1.6432 0.8078 0.7885 1.6686 0.7663 0.7878 1.6452 0.8059 0.8006 1.6664 0.7709 0.7771 1.6917 0.7623 0.8042 3.6876 0.9856 0.9787 0.9831 1.8910 0.7508 0.7728 0.7754 1.6661 0.7831 1.7012 0.7770 0.7979 0.7605 1.6434 0.8045 1.6432 0.8078 0.7885 1.6686 0.7663 0.7878 1.6452 0.8059 0.8006 1.6664 0.7709 0.7771 1.6917 0.7623 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 0.9431 0.9113 0.8827 0.8509 0.7426 0.1315 0.1212 0.7493 0.7608 0.2209 0.6584 0.5609 0.6385 0.7580 0.1259 0.1328 0.1360 0.6774 0.1649 0.6583 0.6621 0.2586 0.1501 0.7634 0.7189 0.6823 0.6667 0.2471 0.1229 0.5103 0.5306 0.7607 0.6353 0 1 0 2 0 3 0 4 4 5 4 11 4 18 6 8 7 14 8 9 8 12 9 25 10 11 10 13 10 15 10 24 12 28 14 15 14 30 16 17 16 18 16 26 17 19 19 20 19 21 22 23 22 24 22 27 23 28 25 26 25 27 28 29 28 30 -0.013735200 -1010.516318732089 -6.54543 6.05650 -0.48892 13.41774 -13.55987 -0.14213 -13.60645 11.89359 -1.71285 1.78693 4.54201 Orca 5.0.4 RELEASE 1 2 3 4 8s4p1d 8s4p1d 8s4p1d 4s 4s2p1d 4s2p1d 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 B F F F O H H H O H O H H H O H O H H O H H O H H O H H O H H 1 2 2 2 3 4 4 4 3 4 3 4 4 4 3 4 3 4 4 3 4 4 3 4 4 3 4 4 3 4 4 211.8008096 AuxInfo=1/0/N:1,2,3,4,5;26;9;15;11;17;20;23;29/E:(2,3,4);;;;;;;;/CRV:1.4;1.3;;;;;;;/rA:31nB4FFFOHHHOHOHHHOHOHHOHHOHHO3HHOHH/rB:s1;s1;s1;s1;s5;;;s7;;;s11;s9;s11;s8;s15;;s17;s17;;s20;s20;;s23;s23;s10;s26;s26;;s29;s29;/rC:.8666,-1.4236,1.125;.7032,-2.7905,.8596;-.3434,-.7614,.8955;1.2065,-1.2839,2.4935;1.8636,-.8127,.2568;2.7395,-1.201,.3554;-1.975,1.0581,1.2176;-1.2437,-2.6111,-1.0883;-2.3271,1.6446,.5385;-1.0713,2.3318,-.0642;1.0018,-.8054,-2.3525;1.3874,-.8017,-1.4501;-2.5699,1.0463,-.2035;1.6903,-1.1379,-2.9374;-1.368,-2.2161,-1.957;-.502,-1.8095,-2.16;1.7654,1.9391,.6909;1.4519,1.9075,1.6234;1.8981,.9949,.4649;.7187,1.5785,3.2052;-.2192,1.679,3.0098;.8571,.6226,3.19;-.4932,1.4566,-2.7522;-1.3603,1.0441,-2.5634;.1339,.7034,-2.6967;-.2585,2.6918,-.5657;.5967,2.3713,-.0534;-.2906,2.2193,-1.4878;-2.7206,.1127,-1.6932;-3.5769,.0184,-2.122;-2.295,-.7771,-1.7346; 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 835 RIJ-ON(X) (HFX calculated with O(N)) on functions 835 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 122 Dim 231 ENuc 1099.2295226707 Eh CNVDIIS on DIISMaxIt 12 DIISStart 0.200000 DIISMaxEq 5 DIISBfac 1.050 DIISMaxC 10.000 CNVTRAH auto Auto Start mean grad. ratio tolernc. 1.125000 Auto Start start iteration 1 Auto Start num. interpolation iter. 10 iterations 16 iterations Maxiter - #DIIS iter Number of Davidson start vectors 2 Converg. threshold I (grad. norm) 1.000e-04 Converg. threshold II (energy diff.) 1.000e-05 Micro threshold 0.100 Minimum threshold for Micro iter. 0.010 NR start threshold (gradient norm) 0.001 Initial trust radius 0.400 Minimum AH scaling param. (alpha) 1.000 Maximum AH scaling param. (alpha) 1000.000 Orbital update algorithm Taylor David. guess on Maximum white noise 0.010 Quad. conv. algorithm NR COSX micro iterations for RIJONX calc off CNVSOSCF off CNVShift on LevelShift 0.2500 ShiftErr 0.0010 CNVZerner off CNVDamp on DampFac 0.7000 DampMax 0.9800 DampMin 0.0000 DampErr 0.1000 CNVRico off MaxIter 125 SCFMode Direct Integral package SHARK and LIBINT hybrid scheme DirectResetFreq 20 Thresh 1.000e-09 Eh TCut 1.000e-10 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-05 Eh 1-El. energy change 1.000e-02 Eh TolErr 5.000e-04 Smallest eigenvalue 2.040e-02 Time for diagonalization 0.020 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.011 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" 211.8008096 AuxInfo=1/0/N:1,2,3,4,5;26;9;15;11;17;20;23;29/E:(2,3,4);;;;;;;;/CRV:1.4;1.3;;;;;;;/rA:31nB4FFFOHHHOHOHHHOHOHHOHHOHHO3HHOHH/rB:s1;s1;s1;s1;s5;;;s7;;;s11;s9;s11;s8;s15;;s17;s17;;s20;s20;;s23;s23;s10;s26;s26;;s29;s29;/rC:.8666,-1.4236,1.125;.7032,-2.7905,.8596;-.3434,-.7614,.8955;1.2065,-1.2839,2.4935;1.8636,-.8127,.2568;2.7395,-1.201,.3554;-1.975,1.0581,1.2176;-1.2437,-2.6111,-1.0883;-2.3271,1.6446,.5385;-1.0713,2.3318,-.0642;1.0018,-.8054,-2.3525;1.3874,-.8017,-1.4501;-2.5699,1.0463,-.2035;1.6903,-1.1379,-2.9374;-1.368,-2.2161,-1.957;-.502,-1.8095,-2.16;1.7654,1.9391,.6909;1.4519,1.9075,1.6234;1.8981,.9949,.4649;.7187,1.5785,3.2052;-.2192,1.679,3.0098;.8571,.6226,3.19;-.4932,1.4566,-2.7522;-1.3603,1.0441,-2.5634;.1339,.7034,-2.6967;-.2585,2.6918,-.5657;.5967,2.3713,-.0534;-.2906,2.2193,-1.4878;-2.7206,.1127,-1.6932;-3.5769,.0184,-2.122;-2.295,-.7771,-1.7346; Epsilon 78.3550 Refrac 1.3328 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM B F O H 1.9200 1.7300 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 2207 GEPOL Volume 1382.8305 GEPOL Surface-area 1008.2501 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.3s) Overall time for CPCM initialization 0.4s -1010.61236953 1099.22952267 -2109.84189220 -3590.30192400 1480.46003180 -0.07885620 -2014.89768935 1004.28531982 2.00630005 61.000126897848 61.000126897848 122.000253795696 -64.257445348111 -5.533116297865 -69.790561645976 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 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