Orca 5.0.3 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 B F F F O H H H H O H O H H H O H O H O H O H H O H H O H H 1 2 2 2 3 4 4 4 4 3 4 3 4 4 4 3 4 3 4 3 4 3 4 4 3 4 4 3 4 4 211.8008096 AuxInfo=1/0/N:1,2,3,4,5;18;16;20;10;12;22;25;28/E:(2,3,4);;;;;;;;/CRV:1.4;;;;;;;;/rA:30nB4FFFOHHHHOHOHHHOHOHOHOHHOHHOHH/rB:s1;s1;s1;s1;s5;;;;;s10;;s12;s10;s12;s8;s16;s7;s18;s9;s20;;s22;s22;;s25;s25;;s28;s28;/rC:-.9443,-1.1558,.3637;-.0784,-1.9674,-.4473;-2.2439,-1.6459,.1958;-.5398,-1.3322,1.7005;-.9068,.2272,-.0366;-.1416,.7238,.3259;2.79,-.5322,.7527;-2.708,2.6941,.8028;-.1154,-1.9578,-2.4743;-.7825,2.0229,3.1946;-1.5453,2.0062,2.576;1.9468,1.7652,-1.7482;1.0976,1.5213,-2.1776;-.711,1.1122,3.4969;1.6823,2.0357,-.8592;-2.7465,1.8505,1.2632;-2.1787,1.2574,.7311;2.7235,-.3283,1.7113;2.035,-.9208,2.0295;-.1977,-1.7689,-3.4188;-1.1154,-1.9831,-3.6188;2.6828,-.7837,-.9959;2.4596,.1219,-1.3025;1.8343,-1.2391,-.9837;-.5024,.9669,-2.7239;-.3485,.0842,-3.1066;-.782,.7577,-1.8139;1.066,1.8138,1.1404;1.6854,1.111,1.4255;.4759,1.9695,1.9072; 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 824 RIJ-ON(X) (HFX calculated with O(N)) on functions 824 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge -1 Mult 1 NEL 122 Dim 229 ENuc 1067.2167226110 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 1.949e-02 Time for diagonalization 0.021 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.017 sec Total time needed 0.038 sec -1 1 pbeh-3c DEFGRID2 loosescf smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 cpcm smd true smdsolvent "WATER" 211.8008096 AuxInfo=1/0/N:1,2,3,4,5;18;16;20;10;12;22;25;28/E:(2,3,4);;;;;;;;/CRV:1.4;;;;;;;;/rA:30nB4FFFOHHHHOHOHHHOHOHOHOHHOHHOHH/rB:s1;s1;s1;s1;s5;;;;;s10;;s12;s10;s12;s8;s16;s7;s18;s9;s20;;s22;s22;;s25;s25;;s28;s28;/rC:-.9443,-1.1558,.3637;-.0784,-1.9674,-.4473;-2.2439,-1.6459,.1958;-.5398,-1.3322,1.7005;-.9068,.2272,-.0366;-.1416,.7238,.3259;2.79,-.5322,.7527;-2.708,2.6941,.8028;-.1154,-1.9578,-2.4743;-.7825,2.0229,3.1946;-1.5453,2.0062,2.576;1.9468,1.7652,-1.7482;1.0976,1.5213,-2.1776;-.711,1.1122,3.4969;1.6823,2.0357,-.8592;-2.7465,1.8505,1.2632;-2.1787,1.2574,.7311;2.7235,-.3283,1.7113;2.035,-.9208,2.0295;-.1977,-1.7689,-3.4188;-1.1154,-1.9831,-3.6188;2.6828,-.7837,-.9959;2.4596,.1219,-1.3025;1.8343,-1.2391,-.9837;-.5024,.9669,-2.7239;-.3485,.0842,-3.1066;-.782,.7577,-1.8139;1.066,1.8138,1.1404;1.6854,1.111,1.4255;.4759,1.9695,1.9072; 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 2136 GEPOL Volume 1379.2835 GEPOL Surface-area 1013.4995 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.3s -1010.14726211 1067.21672261 -2077.36398472 -3543.48470959 1466.12072487 -0.12856244 -2014.08143820 1003.93417609 2.00618874 61.000033417710 61.000033417710 122.000066835421 -64.219521614688 -5.523265106699 -69.742786721387 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 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 -681.4402 -681.2085 -681.1388 -530.2962 -530.0660 -530.0249 -529.9883 -529.9569 -529.8816 -529.7934 -529.7918 -529.7124 -191.5939 -35.1755 -33.8902 -33.8605 -30.3416 -30.2755 -30.2059 -29.9772 -29.8564 -29.7862 -29.5505 -29.5069 -29.1806 -16.9585 -16.0503 -15.9218 -15.8631 -15.7345 -15.7234 -15.6735 -15.5871 -15.4641 -15.4537 -14.8042 -14.6338 -13.1666 -12.8042 -12.7165 -12.5361 -12.4981 -12.4069 -12.3705 -12.3121 -12.1035 -12.0380 -11.8210 -11.6113 -11.5322 -11.1716 -10.6832 -10.0943 -10.0110 -9.9528 -9.8926 -9.8538 -9.7907 -9.7651 -9.6573 -9.5577 2.7658 3.6789 4.2282 4.8265 5.1960 5.7290 6.1328 6.5046 7.0808 7.3458 8.0073 8.2211 8.2947 8.6336 8.9203 9.0335 9.2423 9.4424 9.5432 9.8072 11.3746 13.1430 13.4927 14.3136 15.3302 22.4477 22.6854 23.1022 23.4733 24.1271 24.2964 24.7003 24.7971 24.9598 25.4696 25.7397 25.8014 26.0780 26.1922 26.5307 26.8765 27.1447 27.3880 27.5659 27.6441 27.8568 28.2571 28.4378 28.8659 29.3866 29.5871 30.1524 30.3046 30.7290 31.2671 31.3709 31.3790 31.6213 31.7511 31.8302 32.0279 32.3134 32.7134 32.8481 33.0793 33.2630 33.9247 34.0560 34.1559 34.7624 35.2576 35.6805 36.2363 36.4769 36.8722 37.0942 37.5127 37.7159 38.5531 38.8173 39.1362 39.8413 40.5991 41.4703 42.4262 43.4140 45.2424 46.4047 46.7622 47.3509 47.8977 48.1467 48.1754 48.2911 48.3888 48.4348 48.5123 48.6700 48.7087 48.7748 48.8326 48.9071 48.9374 49.0967 49.1304 49.1915 49.3045 49.3314 49.4197 49.4754 49.5495 49.7315 49.9329 50.0982 50.3288 50.4614 50.9055 51.5060 52.2816 52.4788 53.2988 53.7834 54.0158 54.4333 55.1156 55.6839 55.9169 56.2614 57.8999 63.8570 66.2318 66.6851 67.0040 67.7540 68.1717 68.4747 68.7829 69.3580 69.4935 69.7737 71.5461 71.8406 73.1878 73.8415 73.9141 74.0833 74.4199 74.8819 75.0502 75.2370 75.7507 85.4008 87.4579 88.9886 89.4907 270.9077 687.7353 689.6490 689.9771 692.6560 694.1890 694.3448 695.7544 696.1867 697.4733 890.4370 891.1810 898.9634 -1.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 B F F F O H H H H O H O H H H O H O H O H O H H O H H O H H 0.683904 -0.432902 -0.409811 -0.419496 -0.796204 0.469400 0.455255 0.459168 0.462660 -0.911472 0.454287 -0.930442 0.450371 0.456148 0.449986 -0.915329 0.471382 -0.915549 0.454472 -0.892810 0.464151 -0.928231 0.450248 0.452467 -0.940412 0.444878 0.458037 -0.944752 0.448826 0.451767 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 B F F F O H H H H O H O H H H O H O H O H O H H O H H O H H 4.3161 9.4329 9.4098 9.4195 8.7962 0.5306 0.5447 0.5408 0.5373 8.9115 0.5457 8.9304 0.5496 0.5439 0.5500 8.9153 0.5286 8.9155 0.5455 8.8928 0.5358 8.9282 0.5498 0.5475 8.9404 0.5551 0.5420 8.9448 0.5512 0.5482 5.0000 9.0000 9.0000 9.0000 8.0000 1.0000 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 8.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 0.6839 -0.4329 -0.4098 -0.4195 -0.7962 0.4694 0.4553 0.4592 0.4627 -0.9115 0.4543 -0.9304 0.4504 0.4561 0.4500 -0.9153 0.4714 -0.9155 0.4545 -0.8928 0.4642 -0.9282 0.4502 0.4525 -0.9404 0.4449 0.4580 -0.9448 0.4488 0.4518 3.6850 0.9759 0.9846 0.9768 1.8539 0.8026 0.8198 0.7743 0.7971 1.6284 0.8204 1.6108 0.8269 0.7783 0.8065 1.6257 0.7985 1.6241 0.7854 1.6463 0.7693 1.6115 0.8275 0.8033 1.6018 0.8258 0.8106 1.6125 0.8252 0.8235 3.6850 0.9759 0.9846 0.9768 1.8539 0.8026 0.8198 0.7743 0.7971 1.6284 0.8204 1.6108 0.8269 0.7783 0.8065 1.6257 0.7985 1.6241 0.7854 1.6463 0.7693 1.6115 0.8275 0.8033 1.6018 0.8258 0.8106 1.6125 0.8252 0.8235 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.8104 0.9538 0.9195 0.9117 0.6328 0.1292 0.1140 0.1521 0.6651 0.1563 0.7753 0.7216 0.6698 0.7743 0.1508 0.1512 0.6695 0.7375 0.1602 0.1573 0.6632 0.7681 0.1518 0.7714 0.1259 0.6679 0.7392 0.7020 0.6918 0.6715 0.6688 0 1 0 2 0 3 0 4 4 5 4 16 4 26 5 27 6 17 6 21 7 15 8 19 9 10 9 13 9 29 10 15 11 12 11 14 11 22 12 24 15 16 17 18 17 28 19 20 19 25 21 22 21 23 24 25 24 26 27 28 27 29 -0.013200124 -1010.055420937565 7.97244 -9.27786 -1.30541 14.05583 -14.26258 -0.20675 -3.97140 4.11115 0.13976 1.32905 3.37819 Orca 5.0.3 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 B F F F O H H H H O H O H H H O H O H O H O H H O H H O H H 1 2 2 2 3 4 4 4 4 3 4 3 4 4 4 3 4 3 4 3 4 3 4 4 3 4 4 3 4 4 211.8008096 AuxInfo=1/0/N:1,2,3,4,5;18;16;20;10;12;22;25;28/E:(2,3,4);;;;;;;;/CRV:1.4;;;;;;;;/rA:30nB4FFFOHHHHOHOHHHOHOHOHOHHOHHOHH/rB:s1;s1;s1;s1;s5;;;;;s10;;s12;s10;s12;s8;s16;s7;s18;s9;s20;;s22;s22;;s25;s25;;s28;s28;/rC:-.9439,-1.157,.3632;-.0811,-1.9687,-.451;-2.2444,-1.6454,.1983;-.5364,-1.3357,1.6989;-.9076,.2265,-.0358;-.1414,.7224,.3253;2.7879,-.5369,.7531;-2.7086,2.695,.8033;-.1131,-1.9586,-2.4767;-.7826,2.0251,3.193;-1.5462,2.0074,2.5768;1.9455,1.7662,-1.7483;1.0974,1.52,-2.1782;-.7119,1.1151,3.4988;1.6804,2.0344,-.8586;-2.7458,1.8516,1.2647;-2.1771,1.2586,.7332;2.724,-.3284,1.7114;2.0346,-.9183,2.0328;-.1964,-1.7665,-3.4194;-1.1123,-1.9844,-3.6193;2.6836,-.7836,-.9965;2.4599,.1228,-1.3023;1.835,-1.2402,-.9816;-.5051,.9683,-2.7236;-.3484,.0866,-3.108;-.7828,.7569,-1.8132;1.0664,1.8128,1.1386;1.6854,1.1104,1.4255;.4761,1.97,1.9051; 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 824 RIJ-ON(X) (HFX calculated with O(N)) on functions 824 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge -1 Mult 1 NEL 122 Dim 229 ENuc 1067.1280547043 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 1.951e-02 Time for diagonalization 0.032 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.025 sec Total time needed 0.057 sec -1 1 pbeh-3c DEFGRID2 loosescf smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 cpcm smd true smdsolvent "WATER" 211.8008096 AuxInfo=1/0/N:1,2,3,4,5;18;16;20;10;12;22;25;28/E:(2,3,4);;;;;;;;/CRV:1.4;;;;;;;;/rA:30nB4FFFOHHHHOHOHHHOHOHOHOHHOHHOHH/rB:s1;s1;s1;s1;s5;;;;;s10;;s12;s10;s12;s8;s16;s7;s18;s9;s20;;s22;s22;;s25;s25;;s28;s28;/rC:-.9439,-1.157,.3632;-.0811,-1.9687,-.451;-2.2444,-1.6454,.1983;-.5364,-1.3357,1.6989;-.9076,.2265,-.0358;-.1414,.7224,.3253;2.7879,-.5369,.7531;-2.7086,2.695,.8033;-.1131,-1.9586,-2.4767;-.7826,2.0251,3.193;-1.5462,2.0074,2.5768;1.9455,1.7662,-1.7483;1.0974,1.52,-2.1782;-.7119,1.1151,3.4988;1.6804,2.0344,-.8586;-2.7458,1.8516,1.2647;-2.1771,1.2586,.7332;2.724,-.3284,1.7114;2.0346,-.9183,2.0328;-.1964,-1.7665,-3.4194;-1.1123,-1.9844,-3.6193;2.6836,-.7836,-.9965;2.4599,.1228,-1.3023;1.835,-1.2402,-.9816;-.5051,.9683,-2.7236;-.3484,.0866,-3.108;-.7828,.7569,-1.8132;1.0664,1.8128,1.1386;1.6854,1.1104,1.4255;.4761,1.97,1.9051; 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 2137 GEPOL Volume 1379.1714 GEPOL Surface-area 1013.3284 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.3s) Overall time for CPCM initialization 0.3s -1010.14721838 1067.12805470 -2077.27527308 -3543.30937303 1466.03409994 -0.12864396 -2014.07945177 1003.93223339 2.00619064 61.000034092083 61.000034092083 122.000068184166 -64.219440540155 -5.523257185066 -69.742697725221 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 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 -681.4416 -681.2100 -681.1351 -530.3010 -530.0628 -530.0236 -529.9911 -529.9461 -529.8821 -529.7964 -529.7870 -529.7112 -191.5948 -35.1749 -33.8904 -33.8589 -30.3431 -30.2843 -30.2023 -29.9762 -29.8522 -29.7827 -29.5495 -29.5029 -29.1806 -16.9587 -16.0587 -15.9201 -15.8599 -15.7345 -15.7207 -15.6696 -15.5853 -15.4647 -15.4537 -14.8042 -14.6319 -13.1669 -12.8006 -12.7176 -12.5345 -12.4984 -12.4059 -12.3736 -12.3118 -12.1018 -12.0355 -11.8193 -11.6109 -11.5306 -11.1711 -10.6855 -10.0988 -10.0106 -9.9521 -9.8907 -9.8500 -9.7872 -9.7657 -9.6574 -9.5591 2.7658 3.6814 4.2283 4.8283 5.1939 5.7274 6.1328 6.5033 7.0826 7.3491 8.0071 8.2268 8.2977 8.6356 8.9164 9.0294 9.2384 9.4415 9.5381 9.8034 11.3665 13.1407 13.4920 14.3143 15.3267 22.4487 22.6848 23.1022 23.4696 24.1253 24.3050 24.7020 24.7965 24.9586 25.4684 25.7389 25.8029 26.0803 26.1957 26.5401 26.8714 27.1387 27.3890 27.5639 27.6455 27.8610 28.2584 28.4392 28.8607 29.3822 29.5919 30.1517 30.3047 30.7220 31.2691 31.3719 31.3787 31.6245 31.7515 31.8426 32.0293 32.3119 32.7164 32.8462 33.0812 33.2629 33.9223 34.0523 34.1505 34.7599 35.2540 35.6750 36.2152 36.4763 36.8751 37.0972 37.5153 37.7123 38.5449 38.8244 39.1372 39.8529 40.5944 41.4686 42.4177 43.4204 45.2288 46.4063 46.7614 47.3560 47.8937 48.1471 48.1772 48.2909 48.3881 48.4358 48.5202 48.6666 48.7074 48.7752 48.8355 48.9079 48.9387 49.1000 49.1362 49.1897 49.3017 49.3342 49.4174 49.4793 49.5480 49.7310 49.9330 50.1019 50.3359 50.4651 50.9115 51.5033 52.2837 52.4738 53.2872 53.7862 54.0127 54.4357 55.1146 55.6785 55.9131 56.2571 57.8983 63.8573 66.2342 66.6756 67.0242 67.7602 68.1797 68.4836 68.7797 69.3520 69.4911 69.7507 71.5422 71.8396 73.2311 73.8054 73.9021 74.1038 74.4167 74.8656 75.0427 75.2367 75.7385 85.3959 87.4470 88.9912 89.4898 270.9042 687.7357 689.6535 689.9785 692.6585 694.1929 694.3407 695.7497 696.1924 697.4736 890.4290 891.1788 898.9522 -1.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 B F F F O H H H H O H O H H H O H O H O H O H H O H H O H H 0.683938 -0.432899 -0.409795 -0.419622 -0.796110 0.469440 0.455247 0.459176 0.462610 -0.911541 0.454277 -0.930511 0.450298 0.456189 0.450016 -0.915306 0.471356 -0.915536 0.454398 -0.892852 0.464147 -0.928115 0.450204 0.452503 -0.940459 0.444927 0.458031 -0.944682 0.448852 0.451818 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 B F F F O H H H H O H O H H H O H O H O H O H H O H H O H H 4.3161 9.4329 9.4098 9.4196 8.7961 0.5306 0.5448 0.5408 0.5374 8.9115 0.5457 8.9305 0.5497 0.5438 0.5500 8.9153 0.5286 8.9155 0.5456 8.8929 0.5359 8.9281 0.5498 0.5475 8.9405 0.5551 0.5420 8.9447 0.5511 0.5482 5.0000 9.0000 9.0000 9.0000 8.0000 1.0000 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 8.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 0.6839 -0.4329 -0.4098 -0.4196 -0.7961 0.4694 0.4552 0.4592 0.4626 -0.9115 0.4543 -0.9305 0.4503 0.4562 0.4500 -0.9153 0.4714 -0.9155 0.4544 -0.8929 0.4641 -0.9281 0.4502 0.4525 -0.9405 0.4449 0.4580 -0.9447 0.4489 0.4518 3.6849 0.9759 0.9845 0.9766 1.8540 0.8026 0.8198 0.7743 0.7972 1.6282 0.8205 1.6107 0.8269 0.7783 0.8066 1.6258 0.7986 1.6241 0.7855 1.6463 0.7693 1.6116 0.8275 0.8032 1.6018 0.8257 0.8107 1.6128 0.8252 0.8235 3.6849 0.9759 0.9845 0.9766 1.8540 0.8026 0.8198 0.7743 0.7972 1.6282 0.8205 1.6107 0.8269 0.7783 0.8066 1.6258 0.7986 1.6241 0.7855 1.6463 0.7693 1.6116 0.8275 0.8032 1.6018 0.8257 0.8107 1.6128 0.8252 0.8235 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.8104 0.9538 0.9193 0.9118 0.6328 0.1292 0.1140 0.1520 0.6651 0.1564 0.7753 0.7216 0.6698 0.7744 0.1507 0.1513 0.6696 0.7373 0.1601 0.1573 0.6632 0.7681 0.1518 0.7714 0.1257 0.6679 0.7392 0.7021 0.6917 0.6714 0.6688 0 1 0 2 0 3 0 4 4 5 4 16 4 26 5 27 6 17 6 21 7 15 8 19 9 10 9 13 9 29 10 15 11 12 11 14 11 22 12 24 15 16 17 18 17 28 19 20 19 25 21 22 21 23 24 25 24 26 27 28 27 29 -0.013197187 -1010.055372000937 7.97280 -9.27505 -1.30225 14.05969 -14.27560 -0.21591 -3.95932 4.10795 0.14863 1.32837 3.37645 Orca 5.0.3 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 B F F F O H H H H O H O H H H O H O H O H O H H O H H O H H 1 2 2 2 3 4 4 4 4 3 4 3 4 4 4 3 4 3 4 3 4 3 4 4 3 4 4 3 4 4 211.8008096 AuxInfo=1/0/N:1,2,3,4,5;18;16;20;10;12;22;25;28/E:(2,3,4);;;;;;;;/CRV:1.4;;;;;;;;/rA:30nB4FFFOHHHHOHOHHHOHOHOHOHHOHHOHH/rB:s1;s1;s1;s1;s5;;;;;s10;;s12;s10;s12;s8;s16;s7;s18;s9;s20;;s22;s22;;s25;s25;;s28;s28;/rC:-.9425,-1.1582,.3622;-.0776,-1.9687,-.451;-2.2423,-1.6479,.1961;-.5359,-1.337,1.6985;-.908,.2254,-.0364;-.1425,.7218,.3252;2.7891,-.5325,.755;-2.7073,2.696,.8052;-.1113,-1.9565,-2.4787;-.7826,2.0279,3.1944;-1.5444,2.0119,2.5768;1.9438,1.7638,-1.7481;1.0947,1.522,-2.1782;-.712,1.1169,3.4977;1.6799,2.0346,-.8586;-2.7445,1.8523,1.2668;-2.1764,1.2589,.7349;2.7223,-.3293,1.7146;2.0323,-.9217,2.0301;-.1929,-1.7686,-3.4216;-1.1095,-1.9823,-3.6204;2.6818,-.7852,-.9935;2.4594,.121,-1.3023;1.8333,-1.2429,-.9801;-.5072,.9682,-2.7242;-.3517,.086,-3.1078;-.7856,.7582,-1.8134;1.0662,1.8125,1.1375;1.6855,1.1101,1.4242;.4768,1.9698,1.9046; 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 824 RIJ-ON(X) (HFX calculated with O(N)) on functions 824 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge -1 Mult 1 NEL 122 Dim 229 ENuc 1067.0928383492 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 1.951e-02 Time for diagonalization 0.012 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 0.024 sec -1 1 pbeh-3c DEFGRID2 loosescf smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 cpcm smd true smdsolvent "WATER" 211.8008096 AuxInfo=1/0/N:1,2,3,4,5;18;16;20;10;12;22;25;28/E:(2,3,4);;;;;;;;/CRV:1.4;;;;;;;;/rA:30nB4FFFOHHHHOHOHHHOHOHOHOHHOHHOHH/rB:s1;s1;s1;s1;s5;;;;;s10;;s12;s10;s12;s8;s16;s7;s18;s9;s20;;s22;s22;;s25;s25;;s28;s28;/rC:-.9425,-1.1582,.3622;-.0776,-1.9687,-.451;-2.2423,-1.6479,.1961;-.5359,-1.337,1.6985;-.908,.2254,-.0364;-.1425,.7218,.3252;2.7891,-.5325,.755;-2.7073,2.696,.8052;-.1113,-1.9565,-2.4787;-.7826,2.0279,3.1944;-1.5444,2.0119,2.5768;1.9438,1.7638,-1.7481;1.0947,1.522,-2.1782;-.712,1.1169,3.4977;1.6799,2.0346,-.8586;-2.7445,1.8523,1.2668;-2.1764,1.2589,.7349;2.7223,-.3293,1.7146;2.0323,-.9217,2.0301;-.1929,-1.7686,-3.4216;-1.1095,-1.9823,-3.6204;2.6818,-.7852,-.9935;2.4594,.121,-1.3023;1.8333,-1.2429,-.9801;-.5072,.9682,-2.7242;-.3517,.086,-3.1078;-.7856,.7582,-1.8134;1.0662,1.8125,1.1375;1.6855,1.1101,1.4242;.4768,1.9698,1.9046; 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 2137 GEPOL Volume 1379.1700 GEPOL Surface-area 1013.3192 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.3s -1010.14728073 1067.09283835 -2077.24011908 -3543.23318975 1465.99307067 -0.12855997 -2014.07814842 1003.93086769 2.00619207 61.000033772552 61.000033772552 122.000067545104 -64.219079280959 -5.523213633871 -69.742292914830 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 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 -681.4469 -681.2084 -681.1384 -530.2803 -530.0695 -530.0163 -529.9924 -529.9630 -529.8853 -529.7984 -529.7979 -529.7123 -191.5962 -35.1755 -33.8925 -33.8589 -30.3431 -30.2849 -30.2014 -29.9762 -29.8514 -29.7822 -29.5510 -29.5026 -29.1820 -16.9598 -16.0588 -15.9207 -15.8601 -15.7362 -15.7203 -15.6692 -15.5861 -15.4655 -15.4531 -14.8048 -14.6320 -13.1668 -12.8046 -12.7162 -12.5357 -12.4991 -12.4071 -12.3737 -12.3116 -12.1003 -12.0360 -11.8192 -11.6118 -11.5314 -11.1725 -10.6874 -10.0960 -10.0101 -9.9515 -9.8911 -9.8544 -9.7900 -9.7654 -9.6581 -9.5605 2.7660 3.6818 4.2278 4.8304 5.1928 5.7307 6.1281 6.5019 7.0819 7.3481 8.0015 8.2300 8.2978 8.6342 8.9134 9.0316 9.2326 9.4437 9.5338 9.7998 11.3627 13.1395 13.4891 14.3166 15.3245 22.4536 22.6927 23.1022 23.4625 24.1217 24.3029 24.6984 24.7970 24.9604 25.4711 25.7379 25.7983 26.0762 26.1922 26.5456 26.8677 27.1407 27.3973 27.5599 27.6484 27.8541 28.2660 28.4384 28.8609 29.3804 29.5874 30.1546 30.3060 30.7280 31.2671 31.3733 31.3799 31.6207 31.7507 31.8470 32.0248 32.3099 32.7121 32.8461 33.0787 33.2636 33.9226 34.0531 34.1484 34.7605 35.2547 35.6754 36.2178 36.4796 36.8738 37.0924 37.5143 37.7142 38.5427 38.8225 39.1607 39.8444 40.5985 41.4732 42.4328 43.4106 45.2207 46.4056 46.7583 47.3522 47.8925 48.1491 48.1787 48.2881 48.3898 48.4367 48.5208 48.6654 48.7065 48.7746 48.8325 48.9098 48.9396 49.0973 49.1313 49.1932 49.3003 49.3329 49.4196 49.4762 49.5480 49.7277 49.9276 50.0989 50.3356 50.4696 50.9067 51.4995 52.2782 52.4819 53.2930 53.7931 54.0149 54.4323 55.1188 55.6713 55.9148 56.2537 57.8955 63.8585 66.2429 66.6715 67.0401 67.7365 68.1816 68.4642 68.7603 69.3291 69.4914 69.7576 71.5207 71.8374 73.2593 73.8307 73.8996 74.1176 74.4071 74.8610 75.0169 75.2081 75.7229 85.3982 87.4460 88.9904 89.4864 270.9012 687.7338 689.6680 689.9729 692.6501 694.1900 694.3503 695.7345 696.1734 697.4660 890.4234 891.1762 898.9479 -1.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 B F F F O H H H H O H O H H H O H O H O H O H H O H H O H H 0.684075 -0.432885 -0.409742 -0.419789 -0.796013 0.469470 0.455154 0.459232 0.462538 -0.911659 0.454285 -0.930491 0.450294 0.456162 0.450075 -0.915256 0.471303 -0.915583 0.454402 -0.892790 0.464033 -0.928378 0.450280 0.452550 -0.940340 0.444927 0.458039 -0.944549 0.448853 0.451804 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 B F F F O H H H H O H O H H H O H O H O H O H H O H H O H H 4.3159 9.4329 9.4097 9.4198 8.7960 0.5305 0.5448 0.5408 0.5375 8.9117 0.5457 8.9305 0.5497 0.5438 0.5499 8.9153 0.5287 8.9156 0.5456 8.8928 0.5360 8.9284 0.5497 0.5474 8.9403 0.5551 0.5420 8.9445 0.5511 0.5482 5.0000 9.0000 9.0000 9.0000 8.0000 1.0000 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 8.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 0.6841 -0.4329 -0.4097 -0.4198 -0.7960 0.4695 0.4552 0.4592 0.4625 -0.9117 0.4543 -0.9305 0.4503 0.4562 0.4501 -0.9153 0.4713 -0.9156 0.4544 -0.8928 0.4640 -0.9284 0.4503 0.4526 -0.9403 0.4449 0.4580 -0.9445 0.4489 0.4518 3.6847 0.9761 0.9846 0.9764 1.8541 0.8025 0.8198 0.7742 0.7972 1.6279 0.8206 1.6107 0.8269 0.7783 0.8065 1.6259 0.7986 1.6241 0.7855 1.6462 0.7694 1.6113 0.8274 0.8033 1.6019 0.8257 0.8106 1.6130 0.8252 0.8234 3.6847 0.9761 0.9846 0.9764 1.8541 0.8025 0.8198 0.7742 0.7972 1.6279 0.8206 1.6107 0.8269 0.7783 0.8065 1.6259 0.7986 1.6241 0.7855 1.6462 0.7694 1.6113 0.8274 0.8033 1.6019 0.8257 0.8106 1.6130 0.8252 0.8234 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.8102 0.9539 0.9190 0.9121 0.6328 0.1290 0.1139 0.1520 0.6651 0.1564 0.7753 0.7218 0.6697 0.7744 0.1505 0.1514 0.6697 0.7371 0.1602 0.1572 0.6634 0.7680 0.1519 0.7715 0.1255 0.6677 0.7388 0.7023 0.6917 0.6714 0.6690 0 1 0 2 0 3 0 4 4 5 4 16 4 26 5 27 6 17 6 21 7 15 8 19 9 10 9 13 9 29 10 15 11 12 11 14 11 22 12 24 15 16 17 18 17 28 19 20 19 25 21 22 21 23 24 25 24 26 27 28 27 29 -0.013197175 -1010.055426333387 7.95756 -9.26220 -1.30463 14.08218 -14.27935 -0.19717 -3.95879 4.09639 0.13759 1.32660 3.37195 Orca 5.0.3 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 B F F F O H H H H O H O H H H O H O H O H O H H O H H O H H 1 2 2 2 3 4 4 4 4 3 4 3 4 4 4 3 4 3 4 3 4 3 4 4 3 4 4 3 4 4 211.8008096 AuxInfo=1/0/N:1,2,3,4,5;18;16;20;10;12;22;25;28/E:(2,3,4);;;;;;;;/CRV:1.4;;;;;;;;/rA:30nB4FFFOHHHHOHOHHHOHOHOHOHHOHHOHH/rB:s1;s1;s1;s1;s5;;;;;s10;;s12;s10;s12;s8;s16;s7;s18;s9;s20;;s22;s22;;s25;s25;;s28;s28;/rC:-.9425,-1.1587,.3621;-.0775,-1.9693,-.4511;-2.2423,-1.6487,.1961;-.5352,-1.3371,1.6982;-.9077,.2248,-.0366;-.1419,.7211,.3248;2.7872,-.5362,.755;-2.7061,2.6964,.8058;-.1088,-1.9571,-2.4804;-.7818,2.0295,3.1943;-1.5445,2.0118,2.5772;1.943,1.764,-1.7477;1.0947,1.5198,-2.1779;-.7104,1.1192,3.499;1.6783,2.0334,-.8581;-2.7444,1.8526,1.2668;-2.1765,1.259,.735;2.7223,-.3291,1.7137;2.0329,-.9202,2.033;-.1919,-1.766,-3.423;-1.1079,-1.9836,-3.6222;2.6814,-.7852,-.9937;2.4582,.1213,-1.3004;1.8333,-1.243,-.98;-.5089,.9691,-2.7237;-.3529,.0875,-3.1084;-.7871,.7577,-1.8133;1.0664,1.8126,1.1371;1.6849,1.1098,1.4244;.4768,1.9709,1.9037; 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 824 RIJ-ON(X) (HFX calculated with O(N)) on functions 824 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge -1 Mult 1 NEL 122 Dim 229 ENuc 1067.0859151892 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 1.951e-02 Time for diagonalization 0.013 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.027 sec Total time needed 0.041 sec -1 1 pbeh-3c DEFGRID2 loosescf smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 cpcm smd true smdsolvent "WATER" 211.8008096 AuxInfo=1/0/N:1,2,3,4,5;18;16;20;10;12;22;25;28/E:(2,3,4);;;;;;;;/CRV:1.4;;;;;;;;/rA:30nB4FFFOHHHHOHOHHHOHOHOHOHHOHHOHH/rB:s1;s1;s1;s1;s5;;;;;s10;;s12;s10;s12;s8;s16;s7;s18;s9;s20;;s22;s22;;s25;s25;;s28;s28;/rC:-.9425,-1.1587,.3621;-.0775,-1.9693,-.4511;-2.2423,-1.6487,.1961;-.5352,-1.3371,1.6982;-.9077,.2248,-.0366;-.1419,.7211,.3248;2.7872,-.5362,.755;-2.7061,2.6964,.8058;-.1088,-1.9571,-2.4804;-.7818,2.0295,3.1943;-1.5445,2.0118,2.5772;1.943,1.764,-1.7477;1.0947,1.5198,-2.1779;-.7104,1.1192,3.499;1.6783,2.0334,-.8581;-2.7444,1.8526,1.2668;-2.1765,1.259,.735;2.7223,-.3291,1.7137;2.0329,-.9202,2.033;-.1919,-1.766,-3.423;-1.1079,-1.9836,-3.6222;2.6814,-.7852,-.9937;2.4582,.1213,-1.3004;1.8333,-1.243,-.98;-.5089,.9691,-2.7237;-.3529,.0875,-3.1084;-.7871,.7577,-1.8133;1.0664,1.8126,1.1371;1.6849,1.1098,1.4244;.4768,1.9709,1.9037; 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 2138 GEPOL Volume 1379.1479 GEPOL Surface-area 1013.2738 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.3s -1010.14725736 1067.08591519 -2077.23317255 -3543.22227480 1465.98910225 -0.12863893 -2014.07837000 1003.93111263 2.00619180 61.000035355683 61.000035355683 122.000070711365 -64.219206310543 -5.523219861847 -69.742426172390 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 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 -681.4381 -681.2086 -681.1382 -530.2820 -530.0734 -530.0167 -529.9947 -529.9594 -529.8810 -529.8006 -529.7935 -529.7122 -191.5963 -35.1741 -33.8894 -33.8592 -30.3421 -30.2813 -30.2034 -29.9761 -29.8536 -29.7832 -29.5514 -29.5040 -29.1824 -16.9587 -16.0540 -15.9210 -15.8616 -15.7358 -15.7228 -15.6699 -15.5860 -15.4655 -15.4536 -14.8032 -14.6318 -13.1660 -12.8030 -12.7159 -12.5355 -12.4983 -12.4066 -12.3724 -12.3119 -12.1011 -12.0357 -11.8194 -11.6099 -11.5315 -11.1713 -10.6864 -10.0933 -10.0118 -9.9536 -9.8913 -9.8523 -9.7898 -9.7665 -9.6595 -9.5597 2.7663 3.6807 4.2279 4.8311 5.1936 5.7289 6.1292 6.5024 7.0836 7.3457 8.0072 8.2286 8.2959 8.6322 8.9136 9.0324 9.2345 9.4398 9.5358 9.7995 11.3627 13.1401 13.4865 14.3140 15.3238 22.4525 22.6911 23.1031 23.4644 24.1220 24.3060 24.7006 24.7970 24.9596 25.4693 25.7368 25.7986 26.0789 26.1937 26.5450 26.8695 27.1396 27.3944 27.5613 27.6510 27.8585 28.2635 28.4394 28.8602 29.3804 29.5928 30.1542 30.3040 30.7233 31.2669 31.3682 31.3793 31.6245 31.7515 31.8468 32.0238 32.3139 32.7123 32.8463 33.0819 33.2660 33.9217 34.0507 34.1443 34.7578 35.2524 35.6758 36.2097 36.4806 36.8774 37.0920 37.5127 37.7128 38.5410 38.8219 39.1512 39.8511 40.6026 41.4736 42.4285 43.4147 45.2257 46.4048 46.7625 47.3538 47.8936 48.1494 48.1771 48.2887 48.3914 48.4363 48.5199 48.6681 48.7058 48.7730 48.8340 48.9090 48.9393 49.0975 49.1338 49.1906 49.2999 49.3341 49.4201 49.4773 49.5469 49.7271 49.9281 50.0969 50.3325 50.4695 50.9077 51.5005 52.2808 52.4813 53.2876 53.7928 54.0139 54.4346 55.1180 55.6743 55.9115 56.2602 57.9007 63.8589 66.2337 66.6734 67.0182 67.7526 68.1838 68.4768 68.7591 69.3396 69.4885 69.7592 71.5273 71.8388 73.2380 73.8189 73.8981 74.1124 74.4077 74.8566 75.0319 75.2152 75.7290 85.3973 87.4433 88.9861 89.4884 270.9015 687.7344 689.6560 689.9766 692.6545 694.1866 694.3469 695.7397 696.1857 697.4620 890.4280 891.1743 898.9489 -1.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 B F F F O H H H H O H O H H H O H O H O H O H H O H H O H H 0.684016 -0.432914 -0.409710 -0.419875 -0.795948 0.469484 0.455210 0.459261 0.462510 -0.911672 0.454392 -0.930556 0.450253 0.456076 0.450103 -0.915203 0.471270 -0.915564 0.454371 -0.892644 0.464052 -0.928422 0.450264 0.452627 -0.940361 0.444843 0.458034 -0.944535 0.448891 0.451748 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 B F F F O H H H H O H O H H H O H O H O H O H H O H H O H H 4.3160 9.4329 9.4097 9.4199 8.7959 0.5305 0.5448 0.5407 0.5375 8.9117 0.5456 8.9306 0.5497 0.5439 0.5499 8.9152 0.5287 8.9156 0.5456 8.8926 0.5359 8.9284 0.5497 0.5474 8.9404 0.5552 0.5420 8.9445 0.5511 0.5483 5.0000 9.0000 9.0000 9.0000 8.0000 1.0000 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 8.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 0.6840 -0.4329 -0.4097 -0.4199 -0.7959 0.4695 0.4552 0.4593 0.4625 -0.9117 0.4544 -0.9306 0.4503 0.4561 0.4501 -0.9152 0.4713 -0.9156 0.4544 -0.8926 0.4641 -0.9284 0.4503 0.4526 -0.9404 0.4448 0.4580 -0.9445 0.4489 0.4517 3.6847 0.9760 0.9847 0.9763 1.8542 0.8025 0.8198 0.7742 0.7972 1.6279 0.8204 1.6106 0.8270 0.7784 0.8065 1.6260 0.7986 1.6241 0.7856 1.6464 0.7694 1.6113 0.8274 0.8033 1.6018 0.8258 0.8106 1.6130 0.8251 0.8235 3.6847 0.9760 0.9847 0.9763 1.8542 0.8025 0.8198 0.7742 0.7972 1.6279 0.8204 1.6106 0.8270 0.7784 0.8065 1.6260 0.7986 1.6241 0.7856 1.6464 0.7694 1.6113 0.8274 0.8033 1.6018 0.8258 0.8106 1.6130 0.8251 0.8235 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.8103 0.9539 0.9189 0.9122 0.6329 0.1290 0.1140 0.1519 0.6650 0.1564 0.7752 0.7220 0.6697 0.7745 0.1505 0.1514 0.6698 0.7370 0.1601 0.1571 0.6635 0.7680 0.1519 0.7715 0.1256 0.6677 0.7386 0.7023 0.6918 0.6713 0.6691 0 1 0 2 0 3 0 4 4 5 4 16 4 26 5 27 6 17 6 21 7 15 8 19 9 10 9 13 9 29 10 15 11 12 11 14 11 22 12 24 15 16 17 18 17 28 19 20 19 25 21 22 21 23 24 25 24 26 27 28 27 29 -0.013197050 -1010.055409683934 7.95644 -9.26116 -1.30471 14.07798 -14.28716 -0.20918 -3.95327 4.09722 0.14395 1.32920 3.37855 Orca 5.0.3 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 B F F F O H H H H O H O H H H O H O H O H O H H O H H O H H 1 2 2 2 3 4 4 4 4 3 4 3 4 4 4 3 4 3 4 3 4 3 4 4 3 4 4 3 4 4 211.8008096 AuxInfo=1/0/N:1,2,3,4,5;18;16;20;10;12;22;25;28/E:(2,3,4);;;;;;;;/CRV:1.4;;;;;;;;/rA:30nB4FFFOHHHHOHOHHHOHOHOHOHHOHHOHH/rB:s1;s1;s1;s1;s5;;;;;s10;;s12;s10;s12;s8;s16;s7;s18;s9;s20;;s22;s22;;s25;s25;;s28;s28;/rC:-.9423,-1.1601,.3615;-.0804,-1.9703,-.4552;-2.2427,-1.6494,.1988;-.5312,-1.3403,1.6963;-.9083,.2239,-.0356;-.1412,.7195,.3238;2.7867,-.536,.7564;-2.7077,2.6962,.8053;-.1048,-1.9562,-2.4833;-.7794,2.0324,3.194;-1.5434,2.0152,2.5782;1.9406,1.7626,-1.7475;1.0915,1.5202,-2.1772;-.7101,1.1227,3.5009;1.6771,2.0312,-.8573;-2.743,1.8536,1.2685;-2.1756,1.2598,.7366;2.7217,-.3301,1.7153;2.0298,-.9193,2.033;-.1884,-1.7646,-3.4261;-1.1045,-1.9825,-3.6253;2.681,-.7854,-.9922;2.4555,.1196,-1.3013;1.8338,-1.2446,-.9761;-.5135,.9693,-2.7241;-.3517,.0887,-3.1085;-.7883,.7565,-1.813;1.0668,1.8118,1.1361;1.6855,1.1098,1.4251;.4777,1.9722,1.9025; 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 824 RIJ-ON(X) (HFX calculated with O(N)) on functions 824 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge -1 Mult 1 NEL 122 Dim 229 ENuc 1067.0176083949 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 1.952e-02 Time for diagonalization 0.010 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.013 sec Total time needed 0.023 sec -1 1 pbeh-3c DEFGRID2 loosescf smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 cpcm smd true smdsolvent "WATER" 211.8008096 AuxInfo=1/0/N:1,2,3,4,5;18;16;20;10;12;22;25;28/E:(2,3,4);;;;;;;;/CRV:1.4;;;;;;;;/rA:30nB4FFFOHHHHOHOHHHOHOHOHOHHOHHOHH/rB:s1;s1;s1;s1;s5;;;;;s10;;s12;s10;s12;s8;s16;s7;s18;s9;s20;;s22;s22;;s25;s25;;s28;s28;/rC:-.9423,-1.1601,.3615;-.0804,-1.9703,-.4552;-2.2427,-1.6494,.1988;-.5312,-1.3403,1.6963;-.9083,.2239,-.0356;-.1412,.7195,.3238;2.7867,-.536,.7564;-2.7077,2.6962,.8053;-.1048,-1.9562,-2.4833;-.7794,2.0324,3.194;-1.5434,2.0152,2.5782;1.9406,1.7626,-1.7475;1.0915,1.5202,-2.1772;-.7101,1.1227,3.5009;1.6771,2.0312,-.8573;-2.743,1.8536,1.2685;-2.1756,1.2598,.7366;2.7217,-.3301,1.7153;2.0298,-.9193,2.033;-.1884,-1.7646,-3.4261;-1.1045,-1.9825,-3.6253;2.681,-.7854,-.9922;2.4555,.1196,-1.3013;1.8338,-1.2446,-.9761;-.5135,.9693,-2.7241;-.3517,.0887,-3.1085;-.7883,.7565,-1.813;1.0668,1.8118,1.1361;1.6855,1.1098,1.4251;.4777,1.9722,1.9025; 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 2138 GEPOL Volume 1378.9906 GEPOL Surface-area 1013.0428 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.3s) Overall time for CPCM initialization 0.3s -1010.14728794 1067.01760839 -2077.16489633 -3543.08148569 1465.91658936 -0.12864765 -2014.07904361 1003.93175568 2.00619119 61.000037277019 61.000037277019 122.000074554039 -64.219171930309 -5.523215376698 -69.742387307007 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 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 -681.4468 -681.2104 -681.1372 -530.2825 -530.0712 -530.0169 -529.9918 -529.9606 -529.8866 -529.7996 -529.7920 -529.7123 -191.5963 -35.1755 -33.8918 -33.8593 -30.3418 -30.2795 -30.2041 -29.9761 -29.8543 -29.7834 -29.5519 -29.5053 -29.1829 -16.9598 -16.0529 -15.9219 -15.8622 -15.7348 -15.7250 -15.6682 -15.5855 -15.4663 -15.4540 -14.8051 -14.6325 -13.1663 -12.8028 -12.7173 -12.5367 -12.4992 -12.4065 -12.3722 -12.3134 -12.1001 -12.0364 -11.8190 -11.6115 -11.5315 -11.1723 -10.6872 -10.0934 -10.0123 -9.9533 -9.8903 -9.8537 -9.7893 -9.7671 -9.6594 -9.5613 2.7661 3.6809 4.2291 4.8323 5.1934 5.7296 6.1288 6.5020 7.0857 7.3466 8.0052 8.2277 8.2983 8.6293 8.9123 9.0342 9.2354 9.4358 9.5333 9.7980 11.3597 13.1382 13.4862 14.3179 15.3230 22.4544 22.6933 23.1013 23.4646 24.1209 24.3049 24.7003 24.7971 24.9574 25.4719 25.7374 25.7991 26.0797 26.1972 26.5429 26.8711 27.1398 27.3905 27.5606 27.6515 27.8586 28.2653 28.4383 28.8562 29.3798 29.5942 30.1555 30.3029 30.7220 31.2721 31.3679 31.3809 31.6253 31.7462 31.8468 32.0196 32.3138 32.7141 32.8447 33.0801 33.2644 33.9196 34.0507 34.1454 34.7571 35.2476 35.6689 36.1951 36.4814 36.8804 37.0956 37.5173 37.7130 38.5330 38.8371 39.1771 39.8665 40.5880 41.4729 42.4300 43.4249 45.2198 46.4044 46.7657 47.3585 47.8914 48.1496 48.1770 48.2875 48.3914 48.4348 48.5170 48.6708 48.7057 48.7726 48.8346 48.9088 48.9394 49.0978 49.1332 49.1902 49.3006 49.3366 49.4178 49.4811 49.5478 49.7264 49.9296 50.0993 50.3317 50.4716 50.9119 51.4983 52.2797 52.4799 53.2786 53.7974 54.0149 54.4356 55.1197 55.6711 55.9043 56.2591 57.8977 63.8587 66.2274 66.6683 67.0125 67.7546 68.1783 68.4806 68.7642 69.3396 69.4847 69.7649 71.5252 71.8368 73.2289 73.8139 73.8979 74.1105 74.4018 74.8495 75.0465 75.2112 75.7278 85.3971 87.4397 88.9848 89.4905 270.9018 687.7352 689.6554 689.9761 692.6605 694.1842 694.3410 695.7329 696.1887 697.4576 890.4169 891.1733 898.9423 -1.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 B F F F O H H H H O H O H H H O H O H O H O H H O H H O H H 0.684055 -0.432904 -0.409678 -0.419914 -0.795882 0.469506 0.455153 0.459264 0.462459 -0.911709 0.454458 -0.930538 0.450184 0.456064 0.450148 -0.915129 0.471234 -0.915587 0.454325 -0.892690 0.464065 -0.928414 0.450237 0.452678 -0.940389 0.444815 0.458009 -0.944475 0.448881 0.451776 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 B F F F O H H H H O H O H H H O H O H O H O H H O H H O H H 4.3159 9.4329 9.4097 9.4199 8.7959 0.5305 0.5448 0.5407 0.5375 8.9117 0.5455 8.9305 0.5498 0.5439 0.5499 8.9151 0.5288 8.9156 0.5457 8.8927 0.5359 8.9284 0.5498 0.5473 8.9404 0.5552 0.5420 8.9445 0.5511 0.5482 5.0000 9.0000 9.0000 9.0000 8.0000 1.0000 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 8.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 0.6841 -0.4329 -0.4097 -0.4199 -0.7959 0.4695 0.4552 0.4593 0.4625 -0.9117 0.4545 -0.9305 0.4502 0.4561 0.4501 -0.9151 0.4712 -0.9156 0.4543 -0.8927 0.4641 -0.9284 0.4502 0.4527 -0.9404 0.4448 0.4580 -0.9445 0.4489 0.4518 3.6846 0.9760 0.9847 0.9762 1.8542 0.8024 0.8198 0.7742 0.7973 1.6279 0.8204 1.6107 0.8270 0.7783 0.8066 1.6260 0.7987 1.6241 0.7857 1.6463 0.7694 1.6113 0.8275 0.8032 1.6017 0.8258 0.8107 1.6131 0.8251 0.8235 3.6846 0.9760 0.9847 0.9762 1.8542 0.8024 0.8198 0.7742 0.7973 1.6279 0.8204 1.6107 0.8270 0.7783 0.8066 1.6260 0.7987 1.6241 0.7857 1.6463 0.7694 1.6113 0.8275 0.8032 1.6017 0.8258 0.8107 1.6131 0.8251 0.8235 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.8103 0.9540 0.9187 0.9123 0.6329 0.1289 0.1139 0.1517 0.6651 0.1564 0.7752 0.7220 0.6696 0.7746 0.1505 0.1514 0.6700 0.7367 0.1602 0.1570 0.6636 0.7679 0.1519 0.7715 0.1255 0.6678 0.7386 0.7024 0.6918 0.6713 0.6690 0 1 0 2 0 3 0 4 4 5 4 16 4 26 5 27 6 17 6 21 7 15 8 19 9 10 9 13 9 29 10 15 11 12 11 14 11 22 12 24 15 16 17 18 17 28 19 20 19 25 21 22 21 23 24 25 24 26 27 28 27 29 -0.013195858 -1010.055429104872 7.95593 -9.25905 -1.30313 14.09325 -14.29741 -0.20416 -3.94512 4.09123 0.14611 1.32709 3.37320 Orca 5.0.3 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 B F F F O H H H H O H O H H H O H O H O H O H H O H H O H H 1 2 2 2 3 4 4 4 4 3 4 3 4 4 4 3 4 3 4 3 4 3 4 4 3 4 4 3 4 4 211.8008096 AuxInfo=1/0/N:1,2,3,4,5;18;16;20;10;12;22;25;28/E:(2,3,4);;;;;;;;/CRV:1.4;;;;;;;;/rA:30nB4FFFOHHHHOHOHHHOHOHOHOHHOHHOHH/rB:s1;s1;s1;s1;s5;;;;;s10;;s12;s10;s12;s8;s16;s7;s18;s9;s20;;s22;s22;;s25;s25;;s28;s28;/rC:-.9423,-1.1601,.3615;-.0804,-1.9703,-.4552;-2.2427,-1.6494,.1988;-.5312,-1.3403,1.6963;-.9083,.2239,-.0356;-.1412,.7195,.3238;2.7867,-.536,.7564;-2.7077,2.6962,.8053;-.1048,-1.9562,-2.4833;-.7794,2.0324,3.194;-1.5434,2.0152,2.5782;1.9406,1.7626,-1.7475;1.0915,1.5202,-2.1772;-.7101,1.1227,3.5009;1.6771,2.0312,-.8573;-2.743,1.8536,1.2685;-2.1756,1.2598,.7366;2.7217,-.3301,1.7153;2.0298,-.9193,2.033;-.1884,-1.7646,-3.4261;-1.1045,-1.9825,-3.6253;2.681,-.7854,-.9922;2.4555,.1196,-1.3013;1.8338,-1.2446,-.9761;-.5135,.9693,-2.7241;-.3517,.0887,-3.1085;-.7883,.7565,-1.813;1.0668,1.8118,1.1361;1.6855,1.1098,1.4251;.4777,1.9722,1.9025; 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 824 RIJ-ON(X) (HFX calculated with O(N)) on functions 824 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge -1 Mult 1 NEL 122 Dim 229 ENuc 1067.0176083949 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 1.952e-02 Time for diagonalization 0.032 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.022 sec Total time needed 0.056 sec -1 1 pbeh-3c DEFGRID2 loosescf smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 cpcm smd true smdsolvent "WATER" 211.8008096 AuxInfo=1/0/N:1,2,3,4,5;18;16;20;10;12;22;25;28/E:(2,3,4);;;;;;;;/CRV:1.4;;;;;;;;/rA:30nB4FFFOHHHHOHOHHHOHOHOHOHHOHHOHH/rB:s1;s1;s1;s1;s5;;;;;s10;;s12;s10;s12;s8;s16;s7;s18;s9;s20;;s22;s22;;s25;s25;;s28;s28;/rC:-.9423,-1.1601,.3615;-.0804,-1.9703,-.4552;-2.2427,-1.6494,.1988;-.5312,-1.3403,1.6963;-.9083,.2239,-.0356;-.1412,.7195,.3238;2.7867,-.536,.7564;-2.7077,2.6962,.8053;-.1048,-1.9562,-2.4833;-.7794,2.0324,3.194;-1.5434,2.0152,2.5782;1.9406,1.7626,-1.7475;1.0915,1.5202,-2.1772;-.7101,1.1227,3.5009;1.6771,2.0312,-.8573;-2.743,1.8536,1.2685;-2.1756,1.2598,.7366;2.7217,-.3301,1.7153;2.0298,-.9193,2.033;-.1884,-1.7646,-3.4261;-1.1045,-1.9825,-3.6253;2.681,-.7854,-.9922;2.4555,.1196,-1.3013;1.8338,-1.2446,-.9761;-.5135,.9693,-2.7241;-.3517,.0887,-3.1085;-.7883,.7565,-1.813;1.0668,1.8118,1.1361;1.6855,1.1098,1.4251;.4777,1.9722,1.9025; 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 2138 GEPOL Volume 1378.9906 GEPOL Surface-area 1013.0428 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.3s) Overall time for CPCM initialization 0.3s -1010.14727669 1067.01760839 -2077.16488508 -3543.08121225 1465.91632717 -0.12864948 -2014.07869436 1003.93141768 2.00619152 61.000037311844 61.000037311844 122.000074623688 -64.219216465574 -5.523215459480 -69.742431925054 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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