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:-.9974,-1.4327,-.5463;-1.0966,-.382,-1.4983;-2.1668,-2.2041,-.6561;.111,-2.2263,-.8893;-.8056,-.9481,.7999;-1.6058,-.5112,1.1543;2.1899,-1.5822,-.9708;.2895,.6039,1.0257;.2929,-1.7737,1.9673;1.6172,1.2297,-1.6928;.7562,.8425,-1.8851;.5129,4.0558,-1.6493;1.0406,3.251,-1.708;2.1769,.4571,-1.451;-.2777,3.7727,-1.1718;.7803,1.4461,1.0369;1.147,1.5006,.1344;2.9666,-1.0179,-.8958;3.0334,-.8323,.0689;.9556,-2.1459,2.5828;.7117,-1.7942,3.4412;-1.6702,2.5658,.0138;-.8465,2.3222,.4762;-1.678,1.978,-.7523;-3.1224,.4965,1.4599;-3.6763,.0836,.7861;-2.76,1.286,1.0211;2.9643,-.4233,1.7837;2.3294,-1.0988,2.1063;2.4112,.3626,1.6686; 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 1056.4814976994 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 2.073e-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 0.022 sec Total time needed 0.035 sec -1 1 pbeh-3c DEFGRID2 loosescf smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 cpcm smd true smdsolvent "WATER" 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:-.9974,-1.4327,-.5463;-1.0966,-.382,-1.4983;-2.1668,-2.2041,-.6561;.111,-2.2263,-.8893;-.8056,-.9481,.7999;-1.6058,-.5112,1.1543;2.1899,-1.5822,-.9708;.2895,.6039,1.0257;.2929,-1.7737,1.9673;1.6172,1.2297,-1.6928;.7562,.8425,-1.8851;.5129,4.0558,-1.6493;1.0406,3.251,-1.708;2.1769,.4571,-1.451;-.2777,3.7727,-1.1718;.7803,1.4461,1.0369;1.147,1.5006,.1344;2.9666,-1.0179,-.8958;3.0334,-.8323,.0689;.9556,-2.1459,2.5828;.7117,-1.7942,3.4412;-1.6702,2.5658,.0138;-.8465,2.3222,.4762;-1.678,1.978,-.7523;-3.1224,.4965,1.4599;-3.6763,.0836,.7861;-2.76,1.286,1.0211;2.9643,-.4233,1.7837;2.3294,-1.0988,2.1063;2.4112,.3626,1.6686; 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 2161 GEPOL Volume 1393.7461 GEPOL Surface-area 1021.2349 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.3s) Overall time for CPCM initialization 0.3s -1010.14341728 1056.48149770 -2066.62491498 -3520.96045985 1454.33554487 -0.12993540 -2014.05164898 1003.90823170 2.00621091 60.999927727280 60.999927727280 121.999855454560 -64.211864730019 -5.518725244731 -69.730589974749 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 -681.2742 -681.2283 -681.0653 -530.3500 -530.2350 -530.1002 -530.0801 -530.0522 -529.9703 -529.8741 -529.6714 -529.6676 -191.5104 -35.1377 -33.8851 -33.7510 -30.4382 -30.2807 -30.1453 -30.0517 -29.9116 -29.8147 -29.6475 -29.5074 -29.2610 -16.8804 -15.9913 -15.9222 -15.8680 -15.8556 -15.7673 -15.6950 -15.5650 -15.4546 -15.3621 -14.7548 -14.6344 -13.0983 -12.7474 -12.6290 -12.6232 -12.5320 -12.4215 -12.3576 -12.3158 -12.2335 -12.0619 -11.7952 -11.5999 -11.5201 -11.1030 -10.6870 -10.1684 -10.0126 -9.9894 -9.9750 -9.8951 -9.8615 -9.7541 -9.6971 -9.5659 2.5370 3.7861 4.1072 4.8755 5.3629 5.6975 5.8610 6.2189 7.0398 7.3803 7.6461 7.8968 8.4192 8.4802 8.6016 8.6390 8.9456 9.1434 9.3914 9.7631 11.0979 13.1859 13.5720 14.2341 15.3821 22.4678 22.9551 23.3876 23.4894 23.9210 23.9996 24.1514 24.4771 25.0894 25.6155 25.8366 26.0226 26.3463 26.5443 26.6604 26.7118 26.9349 27.1223 27.2749 27.7800 28.0024 28.1003 28.4118 28.8798 29.3729 29.7275 30.0463 30.0682 30.4268 30.4852 30.8985 31.2750 31.3302 31.4770 31.6707 32.1224 32.5293 32.6816 32.9576 33.2099 33.2564 33.6768 33.8931 34.0236 34.8165 35.0351 35.4350 35.9361 36.6074 36.8626 37.4977 37.8635 38.8941 39.0637 39.4357 39.9520 40.1750 41.0980 41.3395 42.4005 43.3036 45.3014 46.4835 46.7555 47.2837 47.8584 47.9031 48.1317 48.2518 48.3243 48.3731 48.4395 48.6460 48.6875 48.7716 48.7849 48.8787 48.9410 48.9770 49.0706 49.1333 49.2148 49.3098 49.4571 49.4997 49.5549 49.6966 49.7902 49.9019 50.0533 50.1638 50.8557 51.7034 52.2095 52.4183 52.7873 53.6574 53.9908 54.3408 54.9047 55.2381 55.8138 56.6513 57.5498 63.6842 66.0054 66.3718 66.8064 67.0735 67.4161 67.8828 68.4024 68.8582 69.1176 69.3685 69.8690 71.9666 72.7996 73.2778 73.4557 73.8864 74.0163 74.5137 74.5799 75.3533 75.6670 85.2005 87.4866 89.1717 89.5813 271.1472 687.0212 689.5953 691.1737 691.9394 692.5201 693.5437 694.8158 695.9709 696.7262 890.5962 891.1799 898.9165 -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 0.673405 -0.428512 -0.417649 -0.416487 -0.792715 0.470287 0.451695 0.458813 0.472431 -0.918888 0.453941 -0.940697 0.444601 0.458342 0.432375 -0.920828 0.447886 -0.925676 0.452637 -0.915078 0.458349 -0.890341 0.453936 0.458172 -0.898152 0.463790 0.451648 -0.930652 0.451411 0.441956 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 4.3266 9.4285 9.4176 9.4165 8.7927 0.5297 0.5483 0.5412 0.5276 8.9189 0.5461 8.9407 0.5554 0.5417 0.5676 8.9208 0.5521 8.9257 0.5474 8.9151 0.5417 8.8903 0.5461 0.5418 8.8982 0.5362 0.5484 8.9307 0.5486 0.5580 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 0.6734 -0.4285 -0.4176 -0.4165 -0.7927 0.4703 0.4517 0.4588 0.4724 -0.9189 0.4539 -0.9407 0.4446 0.4583 0.4324 -0.9208 0.4479 -0.9257 0.4526 -0.9151 0.4583 -0.8903 0.4539 0.4582 -0.8982 0.4638 0.4516 -0.9307 0.4514 0.4420 3.7015 0.9705 0.9751 0.9813 1.8576 0.7946 0.8009 0.8114 0.7970 1.6381 0.7964 1.5305 0.8122 0.8185 0.8258 1.6475 0.8247 1.6161 0.8246 1.6269 0.7748 1.6705 0.8172 0.7845 1.6428 0.7711 0.8161 1.6105 0.8236 0.8209 3.7015 0.9705 0.9751 0.9813 1.8576 0.7946 0.8009 0.8114 0.7970 1.6381 0.7964 1.5305 0.8122 0.8185 0.8258 1.6475 0.8247 1.6161 0.8246 1.6269 0.7748 1.6705 0.8172 0.7845 1.6428 0.7711 0.8161 1.6105 0.8236 0.8209 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.8688 0.9406 0.8944 0.9115 0.6548 0.1118 0.1190 0.1320 0.7465 0.6869 0.6703 0.7467 0.6550 0.1267 0.7506 0.7541 0.1612 0.6906 0.1223 0.6637 0.1618 0.7755 0.1479 0.6898 0.7583 0.1129 0.7689 0.7022 0.6764 0.7260 0 1 0 2 0 3 0 4 4 5 4 7 4 8 5 24 6 17 7 15 8 19 9 10 9 13 9 16 11 12 11 14 13 17 15 16 15 22 17 18 18 27 19 20 19 28 21 22 21 23 21 26 24 25 24 26 27 28 27 29 -0.013182060 -1010.054052547372 8.81477 -10.53852 -1.72375 14.69781 -14.71628 -0.01847 8.98038 -7.83548 1.14490 2.06941 5.26001 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:-.9965,-1.4346,-.5454;-1.0997,-.3797,-1.4928;-2.1656,-2.2074,-.656;.1136,-2.2266,-.8955;-.803,-.9452,.799;-1.6058,-.5104,1.149;2.1916,-1.5844,-.9681;.289,.6004,1.0241;.2895,-1.7655,1.9707;1.6147,1.2299,-1.6916;.7553,.8405,-1.8878;.5192,4.0524,-1.6513;1.044,3.2454,-1.7014;2.1767,.4582,-1.4522;-.2681,3.7764,-1.1684;.7718,1.4475,1.0333;1.1407,1.498,.1315;2.9653,-1.0145,-.8949;3.0303,-.8282,.0689;.9558,-2.1442,2.5782;.7132,-1.8012,3.4434;-1.6753,2.5594,.0193;-.8461,2.3156,.4705;-1.6777,1.9869,-.7568;-3.1148,.4945,1.4612;-3.6826,.088,.7979;-2.7543,1.2802,1.0157;2.9642,-.421,1.7833;2.3283,-1.0945,2.1056;2.4094,.3651,1.6709; 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 1057.0146183228 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 2.076e-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 0.025 sec Total time needed 0.035 sec -1 1 pbeh-3c DEFGRID2 loosescf smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 cpcm smd true smdsolvent "WATER" 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:-.9965,-1.4346,-.5454;-1.0997,-.3797,-1.4928;-2.1656,-2.2074,-.656;.1136,-2.2266,-.8955;-.803,-.9452,.799;-1.6058,-.5104,1.149;2.1916,-1.5844,-.9681;.289,.6004,1.0241;.2895,-1.7655,1.9707;1.6147,1.2299,-1.6916;.7553,.8405,-1.8878;.5192,4.0524,-1.6513;1.044,3.2454,-1.7014;2.1767,.4582,-1.4522;-.2681,3.7764,-1.1684;.7718,1.4475,1.0333;1.1407,1.498,.1315;2.9653,-1.0145,-.8949;3.0303,-.8282,.0689;.9558,-2.1442,2.5782;.7132,-1.8012,3.4434;-1.6753,2.5594,.0193;-.8461,2.3156,.4705;-1.6777,1.9869,-.7568;-3.1148,.4945,1.4612;-3.6826,.088,.7979;-2.7543,1.2802,1.0157;2.9642,-.421,1.7833;2.3283,-1.0945,2.1056;2.4094,.3651,1.6709; 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 2161 GEPOL Volume 1392.5447 GEPOL Surface-area 1020.5301 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.3s) Overall time for CPCM initialization 0.3s -1010.14371825 1057.01461832 -2067.15833657 -3522.05539960 1454.89706303 -0.12993973 -2014.05951988 1003.91580164 2.00620362 60.999925287718 60.999925287718 121.999850575437 -64.213044453924 -5.519022071720 -69.732066525644 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 -681.2766 -681.2228 -681.0747 -530.3407 -530.2042 -530.0980 -530.0787 -530.0538 -529.9704 -529.8826 -529.6751 -529.6716 -191.5217 -35.1284 -33.8784 -33.7494 -30.4487 -30.2858 -30.1431 -30.0545 -29.9148 -29.8156 -29.6642 -29.5125 -29.2668 -16.8756 -15.9817 -15.9209 -15.8659 -15.8564 -15.7626 -15.6858 -15.5561 -15.4554 -15.3615 -14.7490 -14.6280 -13.1053 -12.7619 -12.6337 -12.6274 -12.5446 -12.4288 -12.3556 -12.3203 -12.2382 -12.0629 -11.7989 -11.5981 -11.5201 -11.1041 -10.6915 -10.1687 -10.0143 -9.9876 -9.9750 -9.8931 -9.8607 -9.7590 -9.7032 -9.5661 2.5492 3.7922 4.1183 4.8756 5.3552 5.7156 5.8602 6.2322 7.0533 7.3912 7.6628 7.9189 8.4338 8.4997 8.5950 8.6915 8.9474 9.1491 9.3847 9.7780 11.0951 13.1737 13.5302 14.2062 15.3433 22.4540 22.9312 23.3707 23.4911 23.9055 24.0045 24.1553 24.4674 25.1028 25.6046 25.8342 26.0251 26.3505 26.5348 26.6699 26.7237 26.9388 27.1273 27.2844 27.7826 28.0226 28.1037 28.4365 28.8979 29.4048 29.7627 30.0481 30.0773 30.4462 30.5276 30.9275 31.2901 31.3601 31.4936 31.6953 32.1459 32.5817 32.7119 32.9762 33.1928 33.2730 33.6763 33.8898 34.0459 34.7965 35.0513 35.4345 35.9563 36.5999 36.8579 37.4859 37.8547 38.8804 39.0669 39.4264 39.9218 40.1502 41.0858 41.3193 42.3694 43.2982 45.3238 46.4547 46.7214 47.2776 47.8521 47.8993 48.1216 48.2431 48.3224 48.3630 48.4239 48.6521 48.6804 48.7784 48.7879 48.8795 48.9474 48.9871 49.0731 49.1247 49.2083 49.2885 49.4208 49.4805 49.5469 49.6656 49.7879 49.9173 50.0419 50.1548 50.8202 51.6941 52.2051 52.4511 52.7938 53.6440 53.9762 54.3299 54.9130 55.2596 55.8214 56.6599 57.5603 63.6617 66.0109 66.4130 66.8775 67.0565 67.5095 67.9651 68.3866 68.9185 69.1696 69.3755 69.8875 71.9521 72.8881 73.3204 73.5612 73.8876 74.0345 74.5449 74.5808 75.3624 75.6786 85.2011 87.4529 89.1433 89.5155 271.1063 687.0378 689.6367 691.1940 691.9520 692.6163 693.5704 694.8897 695.9859 696.7865 890.5627 891.1498 898.8902 -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 0.674655 -0.428863 -0.417918 -0.417877 -0.793078 0.471134 0.451635 0.459080 0.472491 -0.918753 0.454110 -0.940155 0.444825 0.458714 0.432295 -0.921281 0.447978 -0.925604 0.452731 -0.915292 0.458335 -0.891088 0.454021 0.457862 -0.898547 0.463494 0.451944 -0.930154 0.451503 0.441805 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 4.3253 9.4289 9.4179 9.4179 8.7931 0.5289 0.5484 0.5409 0.5275 8.9188 0.5459 8.9402 0.5552 0.5413 0.5677 8.9213 0.5520 8.9256 0.5473 8.9153 0.5417 8.8911 0.5460 0.5421 8.8985 0.5365 0.5481 8.9302 0.5485 0.5582 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 0.6747 -0.4289 -0.4179 -0.4179 -0.7931 0.4711 0.4516 0.4591 0.4725 -0.9188 0.4541 -0.9402 0.4448 0.4587 0.4323 -0.9213 0.4480 -0.9256 0.4527 -0.9153 0.4583 -0.8911 0.4540 0.4579 -0.8985 0.4635 0.4519 -0.9302 0.4515 0.4418 3.6998 0.9696 0.9751 0.9799 1.8577 0.7939 0.8010 0.8113 0.7969 1.6390 0.7962 1.5313 0.8123 0.8181 0.8253 1.6475 0.8246 1.6163 0.8246 1.6266 0.7748 1.6694 0.8176 0.7846 1.6428 0.7712 0.8163 1.6112 0.8235 0.8207 3.6998 0.9696 0.9751 0.9799 1.8577 0.7939 0.8010 0.8113 0.7969 1.6390 0.7962 1.5313 0.8123 0.8181 0.8253 1.6475 0.8246 1.6163 0.8246 1.6266 0.7748 1.6694 0.8176 0.7846 1.6428 0.7712 0.8163 1.6112 0.8235 0.8207 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.8686 0.9404 0.8926 0.9119 0.6531 0.1125 0.1195 0.1332 0.7466 0.6861 0.6697 0.7467 0.6544 0.1271 0.7499 0.7557 0.1613 0.6901 0.1244 0.6637 0.1618 0.7756 0.1480 0.6882 0.7589 0.1149 0.7694 0.7004 0.6763 0.7269 0 1 0 2 0 3 0 4 4 5 4 7 4 8 5 24 6 17 7 15 8 19 9 10 9 13 9 16 11 12 11 14 13 17 15 16 15 22 17 18 18 27 19 20 19 28 21 22 21 23 21 26 24 25 24 26 27 28 27 29 -0.013196510 -1010.054184030613 8.81208 -10.52653 -1.71445 14.70515 -14.72293 -0.01778 8.98459 -7.83356 1.15103 2.06508 5.24901 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:-.9957,-1.4355,-.5441;-1.1028,-.3776,-1.4884;-2.163,-2.2119,-.654;.1153,-2.2278,-.9;-.8003,-.9441,.7992;-1.6067,-.5108,1.1434;2.1935,-1.5832,-.9652;.2817,.597,1.0184;.2879,-1.7585,1.9716;1.61,1.2297,-1.6921;.7524,.8377,-1.892;.5375,4.0484,-1.6468;1.0506,3.2335,-1.6939;2.1739,.4594,-1.4515;-.2532,3.7838,-1.1659;.7594,1.4477,1.0259;1.1302,1.4935,.1244;2.9645,-1.0085,-.8943;3.0274,-.8204,.0688;.957,-2.1411,2.5741;.7118,-1.8084,3.4442;-1.6811,2.5528,.0258;-.8493,2.2994,.4677;-1.6808,1.9994,-.7636;-3.1002,.4914,1.4636;-3.6909,.0936,.8157;-2.7415,1.2727,1.0082;2.9633,-.4145,1.7838;2.3256,-1.0876,2.103;2.4066,.371,1.6743; 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 1057.8314637022 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 2.076e-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 0.014 sec Total time needed 0.025 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:-.9957,-1.4355,-.5441;-1.1028,-.3776,-1.4884;-2.163,-2.2119,-.654;.1153,-2.2278,-.9;-.8003,-.9441,.7992;-1.6067,-.5108,1.1434;2.1935,-1.5832,-.9652;.2817,.597,1.0184;.2879,-1.7585,1.9716;1.61,1.2297,-1.6921;.7524,.8377,-1.892;.5375,4.0484,-1.6468;1.0506,3.2335,-1.6939;2.1739,.4594,-1.4515;-.2532,3.7838,-1.1659;.7594,1.4477,1.0259;1.1302,1.4935,.1244;2.9645,-1.0085,-.8943;3.0274,-.8204,.0688;.957,-2.1411,2.5741;.7118,-1.8084,3.4442;-1.6811,2.5528,.0258;-.8493,2.2994,.4677;-1.6808,1.9994,-.7636;-3.1002,.4914,1.4636;-3.6909,.0936,.8157;-2.7415,1.2727,1.0082;2.9633,-.4145,1.7838;2.3256,-1.0876,2.103;2.4066,.371,1.6743; 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 2157 GEPOL Volume 1390.9448 GEPOL Surface-area 1019.5088 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.3s) Overall time for CPCM initialization 0.3s -1010.14413981 1057.83146370 -2067.97560351 -3523.72372744 1455.74812394 -0.13010938 -2014.06185957 1003.91771977 2.00620212 60.999922403988 60.999922403988 121.999844807976 -64.213297347579 -5.519432529570 -69.732729877148 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 -681.2716 -681.2208 -681.0796 -530.3344 -530.2008 -530.0959 -530.0844 -530.0519 -529.9762 -529.8890 -529.6782 -529.6752 -191.5293 -35.1171 -33.8657 -33.7497 -30.4564 -30.2900 -30.1413 -30.0526 -29.9153 -29.8161 -29.6733 -29.5185 -29.2683 -16.8658 -15.9784 -15.9218 -15.8661 -15.8454 -15.7560 -15.6742 -15.5471 -15.4533 -15.3571 -14.7440 -14.6158 -13.1176 -12.7772 -12.6390 -12.6349 -12.5564 -12.4349 -12.3564 -12.3191 -12.2429 -12.0634 -11.7978 -11.5959 -11.5153 -11.1040 -10.6988 -10.1633 -10.0177 -9.9872 -9.9767 -9.8914 -9.8635 -9.7637 -9.7067 -9.5662 2.5617 3.7959 4.1297 4.8757 5.3506 5.7300 5.8570 6.2489 7.0670 7.4066 7.6759 7.9467 8.4476 8.5251 8.5892 8.7568 8.9480 9.1582 9.3787 9.7907 11.0856 13.1630 13.5018 14.1819 15.3080 22.4357 22.9059 23.3545 23.4788 23.8831 24.0119 24.1596 24.4587 25.1068 25.5931 25.8121 26.0291 26.3528 26.5271 26.6771 26.7312 26.9370 27.1405 27.2980 27.7864 28.0291 28.1047 28.4527 28.9174 29.4513 29.8085 30.0518 30.0858 30.4667 30.5825 30.9652 31.3006 31.4132 31.5097 31.7461 32.1770 32.6414 32.7453 33.0109 33.1651 33.2971 33.6757 33.8890 34.0701 34.7857 35.0793 35.4298 35.9842 36.5909 36.8571 37.4781 37.8419 38.8467 39.0565 39.4122 39.8794 40.1140 41.0821 41.3055 42.3518 43.2971 45.3268 46.4455 46.6897 47.2698 47.8485 47.8936 48.1132 48.2366 48.3281 48.3519 48.4103 48.6606 48.6764 48.7793 48.7905 48.8786 48.9505 48.9977 49.0717 49.1239 49.2049 49.2654 49.3942 49.4583 49.5340 49.6375 49.7813 49.9310 50.0295 50.1507 50.7985 51.6839 52.2098 52.5035 52.8205 53.6321 53.9638 54.3268 54.9266 55.2678 55.8197 56.6428 57.5797 63.6528 66.0094 66.4687 66.9399 67.0777 67.5792 68.0772 68.3877 68.9978 69.2602 69.4121 69.9176 71.9486 72.9806 73.3632 73.6098 73.8961 74.0821 74.5586 74.5817 75.3648 75.6933 85.1962 87.4210 89.1392 89.4425 271.0655 687.0551 689.6832 691.2006 691.9741 692.7386 693.6184 694.9903 696.0096 696.8807 890.5219 891.1302 898.8648 -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 0.675548 -0.429172 -0.417974 -0.419556 -0.793941 0.472474 0.451636 0.459557 0.472658 -0.918597 0.454438 -0.939971 0.445252 0.459246 0.432337 -0.921943 0.448085 -0.925319 0.452858 -0.915462 0.458176 -0.892343 0.454211 0.457650 -0.899264 0.463377 0.452432 -0.929684 0.451562 0.441729 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 4.3245 9.4292 9.4180 9.4196 8.7939 0.5275 0.5484 0.5404 0.5273 8.9186 0.5456 8.9400 0.5547 0.5408 0.5677 8.9219 0.5519 8.9253 0.5471 8.9155 0.5418 8.8923 0.5458 0.5424 8.8993 0.5366 0.5476 8.9297 0.5484 0.5583 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 0.6755 -0.4292 -0.4180 -0.4196 -0.7939 0.4725 0.4516 0.4596 0.4727 -0.9186 0.4544 -0.9400 0.4453 0.4592 0.4323 -0.9219 0.4481 -0.9253 0.4529 -0.9155 0.4582 -0.8923 0.4542 0.4576 -0.8993 0.4634 0.4524 -0.9297 0.4516 0.4417 3.6988 0.9691 0.9752 0.9780 1.8575 0.7928 0.8010 0.8109 0.7966 1.6403 0.7959 1.5317 0.8125 0.8176 0.8244 1.6475 0.8246 1.6169 0.8244 1.6264 0.7750 1.6677 0.8179 0.7845 1.6429 0.7712 0.8164 1.6117 0.8235 0.8203 3.6988 0.9691 0.9752 0.9780 1.8575 0.7928 0.8010 0.8109 0.7966 1.6403 0.7959 1.5317 0.8125 0.8176 0.8244 1.6475 0.8246 1.6169 0.8244 1.6264 0.7750 1.6677 0.8179 0.7845 1.6429 0.7712 0.8164 1.6117 0.8235 0.8203 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.8686 0.9406 0.8905 0.9123 0.6500 0.1138 0.1201 0.1354 0.7466 0.6844 0.6689 0.7463 0.6533 0.1279 0.7484 0.7578 0.1620 0.6892 0.1277 0.6637 0.1617 0.7758 0.1483 0.6854 0.7596 0.1181 0.7697 0.6972 0.6761 0.7281 0 1 0 2 0 3 0 4 4 5 4 7 4 8 5 24 6 17 7 15 8 19 9 10 9 13 9 16 11 12 11 14 13 17 15 16 15 22 17 18 18 27 19 20 19 28 21 22 21 23 21 26 24 25 24 26 27 28 27 29 -0.013220635 -1010.054276354070 8.78585 -10.52108 -1.73523 14.71278 -14.73159 -0.01880 8.97152 -7.83218 1.13934 2.07593 5.27660 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:-.9953,-1.437,-.543;-1.106,-.3779,-1.4855;-2.1602,-2.217,-.6515;.1169,-2.229,-.9028;-.7987,-.9457,.8001;-1.609,-.5129,1.1392;2.1954,-1.5788,-.9621;.2726,.5886,1.009;.2875,-1.7543,1.9694;1.6022,1.229,-1.6931;.7474,.8337,-1.8985;.5643,4.0418,-1.6435;1.0631,3.2168,-1.6816;2.1693,.4602,-1.453;-.2299,3.7962,-1.1584;.7392,1.4465,1.015;1.1173,1.4886,.1158;2.9633,-.9994,-.8934;3.0253,-.8098,.0693;.9586,-2.1377,2.5697;.7091,-1.8141,3.4423;-1.6923,2.5415,.0362;-.8498,2.2873,.4602;-1.6872,2.0164,-.7734;-3.0802,.4864,1.4676;-3.6988,.0981,.8391;-2.7253,1.2644,1.0011;2.9602,-.4041,1.785;2.3221,-1.0773,2.1036;2.4019,.3804,1.6773; 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 1058.9573142991 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 2.074e-02 Time for diagonalization 0.015 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.014 sec Total time needed 0.029 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:-.9953,-1.437,-.543;-1.106,-.3779,-1.4855;-2.1602,-2.217,-.6515;.1169,-2.229,-.9028;-.7987,-.9457,.8001;-1.609,-.5129,1.1392;2.1954,-1.5788,-.9621;.2726,.5886,1.009;.2875,-1.7543,1.9694;1.6022,1.229,-1.6931;.7474,.8337,-1.8985;.5643,4.0418,-1.6435;1.0631,3.2168,-1.6816;2.1693,.4602,-1.453;-.2299,3.7962,-1.1584;.7392,1.4465,1.015;1.1173,1.4886,.1158;2.9633,-.9994,-.8934;3.0253,-.8098,.0693;.9586,-2.1377,2.5697;.7091,-1.8141,3.4423;-1.6923,2.5415,.0362;-.8498,2.2873,.4602;-1.6872,2.0164,-.7734;-3.0802,.4864,1.4676;-3.6988,.0981,.8391;-2.7253,1.2644,1.0011;2.9602,-.4041,1.785;2.3221,-1.0773,2.1036;2.4019,.3804,1.6773; 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 2164 GEPOL Volume 1389.4334 GEPOL Surface-area 1018.6659 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.3s) Overall time for CPCM initialization 0.3s -1010.14465404 1058.95731430 -2069.10196834 -3526.04616187 1456.94419353 -0.13015391 -2014.05820931 1003.91355528 2.00620681 60.999923180170 60.999923180170 121.999846360340 -64.212904119311 -5.520012060269 -69.732916179580 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 -681.2612 -681.2180 -681.0797 -530.3273 -530.1967 -530.0923 -530.0908 -530.0436 -529.9835 -529.8954 -529.6890 -529.6732 -191.5284 -35.1073 -33.8525 -33.7494 -30.4562 -30.2901 -30.1375 -30.0409 -29.9093 -29.8136 -29.6740 -29.5223 -29.2598 -16.8539 -15.9814 -15.9159 -15.8734 -15.8203 -15.7509 -15.6631 -15.5415 -15.4493 -15.3507 -14.7389 -14.6032 -13.1323 -12.7946 -12.6440 -12.6356 -12.5697 -12.4377 -12.3480 -12.3139 -12.2452 -12.0596 -11.7889 -11.5900 -11.5078 -11.1011 -10.7021 -10.1521 -10.0216 -9.9828 -9.9729 -9.8859 -9.8659 -9.7678 -9.7093 -9.5609 2.5754 3.7985 4.1448 4.8695 5.3492 5.7362 5.8500 6.2717 7.0896 7.4231 7.6783 7.9896 8.4515 8.5579 8.5903 8.8390 8.9533 9.1760 9.3788 9.7989 11.0788 13.1585 13.4851 14.1722 15.2881 22.4163 22.8712 23.3399 23.4702 23.8500 24.0098 24.1639 24.4533 25.1076 25.5773 25.7667 26.0300 26.3467 26.5171 26.6828 26.7361 26.9181 27.1562 27.3135 27.7870 28.0203 28.1010 28.4458 28.9286 29.5158 29.8447 30.0500 30.0976 30.4972 30.6484 31.0120 31.3073 31.4792 31.5226 31.8233 32.2167 32.7144 32.7810 33.0529 33.1367 33.3300 33.6765 33.8878 34.1051 34.7849 35.1118 35.4284 36.0291 36.5817 36.8642 37.4701 37.8358 38.7625 39.0409 39.3765 39.8339 40.0292 41.0523 41.2934 42.3275 43.2877 45.3248 46.4461 46.6742 47.2658 47.8522 47.8960 48.1078 48.2330 48.3372 48.3465 48.4003 48.6558 48.6948 48.7764 48.7942 48.8738 48.9498 49.0035 49.0671 49.1237 49.2053 49.2327 49.3850 49.4398 49.5263 49.6078 49.7779 49.9653 50.0130 50.1626 50.7929 51.6740 52.2200 52.5681 52.8561 53.6141 53.9565 54.3064 54.9468 55.2667 55.8257 56.6302 57.6016 63.6583 66.0233 66.4861 66.9632 67.1533 67.6395 68.2503 68.3847 69.0924 69.3584 69.4911 69.9625 71.9596 73.0460 73.3747 73.6926 73.9484 74.1226 74.5463 74.5791 75.3674 75.7556 85.1932 87.4033 89.1456 89.4049 271.0452 687.0738 689.7256 691.1786 691.9959 692.9100 693.6752 695.1050 696.0266 697.0098 890.5013 891.1245 898.8576 -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 0.675472 -0.429254 -0.417836 -0.420932 -0.795337 0.474032 0.451723 0.460116 0.472906 -0.918461 0.454861 -0.939774 0.446013 0.459946 0.432468 -0.922896 0.448445 -0.924952 0.453027 -0.915743 0.457999 -0.894253 0.454753 0.457426 -0.900630 0.463182 0.453360 -0.929077 0.451679 0.441738 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 4.3245 9.4293 9.4178 9.4209 8.7953 0.5260 0.5483 0.5399 0.5271 8.9185 0.5451 8.9398 0.5540 0.5401 0.5675 8.9229 0.5516 8.9250 0.5470 8.9157 0.5420 8.8943 0.5452 0.5426 8.9006 0.5368 0.5466 8.9291 0.5483 0.5583 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 0.6755 -0.4293 -0.4178 -0.4209 -0.7953 0.4740 0.4517 0.4601 0.4729 -0.9185 0.4549 -0.9398 0.4460 0.4599 0.4325 -0.9229 0.4484 -0.9250 0.4530 -0.9157 0.4580 -0.8943 0.4548 0.4574 -0.9006 0.4632 0.4534 -0.9291 0.4517 0.4417 3.6991 0.9690 0.9754 0.9762 1.8566 0.7916 0.8009 0.8107 0.7963 1.6421 0.7955 1.5321 0.8126 0.8170 0.8228 1.6475 0.8243 1.6177 0.8242 1.6261 0.7751 1.6651 0.8181 0.7843 1.6425 0.7713 0.8163 1.6124 0.8234 0.8197 3.6991 0.9690 0.9754 0.9762 1.8566 0.7916 0.8009 0.8107 0.7963 1.6421 0.7955 1.5321 0.8126 0.8170 0.8228 1.6475 0.8243 1.6177 0.8242 1.6261 0.7751 1.6651 0.8181 0.7843 1.6425 0.7713 0.8163 1.6124 0.8234 0.8197 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.8693 0.9411 0.8889 0.9124 0.6458 0.1158 0.1208 0.1386 0.7466 0.6821 0.6679 0.7459 0.6517 0.1285 0.7458 0.7607 0.1629 0.6879 0.1322 0.6636 0.1616 0.7759 0.1487 0.6811 0.7607 0.1229 0.7701 0.6922 0.6757 0.7295 0 1 0 2 0 3 0 4 4 5 4 7 4 8 5 24 6 17 7 15 8 19 9 10 9 13 9 16 11 12 11 14 13 17 15 16 15 22 17 18 18 27 19 20 19 28 21 22 21 23 21 26 24 25 24 26 27 28 27 29 -0.013249546 -1010.054340526602 8.77004 -10.50784 -1.73781 14.74045 -14.73966 0.00079 8.95365 -7.83275 1.12091 2.06795 5.25630 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:-.9953,-1.4397,-.5424;-1.1081,-.3817,-1.4855;-2.1587,-2.2217,-.6499;.1183,-2.2299,-.9025;-.7995,-.9493,.801;-1.6117,-.5154,1.1381;2.1964,-1.573,-.9599;.261,.5835,1.0001;.2883,-1.7541,1.9654;1.595,1.228,-1.6974;.742,.8295,-1.904;.5912,4.0364,-1.6339;1.0744,3.2015,-1.6727;2.1646,.4618,-1.4534;-.2093,3.8059,-1.1513;.7234,1.4443,1.0041;1.1052,1.4846,.1061;2.9619,-.9905,-.8923;3.0239,-.7997,.0705;.9604,-2.135,2.5667;.7069,-1.8162,3.439;-1.6974,2.5386,.039;-.8549,2.2746,.4591;-1.6965,2.0273,-.7785;-3.0635,.4852,1.4716;-3.6975,.0995,.8574;-2.7096,1.2599,.9956;2.9562,-.3939,1.7868;2.319,-1.0689,2.1044;2.3971,.3896,1.6791; 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 1059.8641961167 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 2.069e-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 0.026 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:-.9953,-1.4397,-.5424;-1.1081,-.3817,-1.4855;-2.1587,-2.2217,-.6499;.1183,-2.2299,-.9025;-.7995,-.9493,.801;-1.6117,-.5154,1.1381;2.1964,-1.573,-.9599;.261,.5835,1.0001;.2883,-1.7541,1.9654;1.595,1.228,-1.6974;.742,.8295,-1.904;.5912,4.0364,-1.6339;1.0744,3.2015,-1.6727;2.1646,.4618,-1.4534;-.2093,3.8059,-1.1513;.7234,1.4443,1.0041;1.1052,1.4846,.1061;2.9619,-.9905,-.8923;3.0239,-.7997,.0705;.9604,-2.135,2.5667;.7069,-1.8162,3.439;-1.6974,2.5386,.039;-.8549,2.2746,.4591;-1.6965,2.0273,-.7785;-3.0635,.4852,1.4716;-3.6975,.0995,.8574;-2.7096,1.2599,.9956;2.9562,-.3939,1.7868;2.319,-1.0689,2.1044;2.3971,.3896,1.6791; 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 2163 GEPOL Volume 1388.6744 GEPOL Surface-area 1018.0602 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.3s) Overall time for CPCM initialization 0.3s -1010.14505953 1059.86419612 -2070.00925564 -3527.88679070 1457.87753505 -0.13020186 -2014.05821946 1003.91315993 2.00620761 60.999917094606 60.999917094606 121.999834189212 -64.213294512158 -5.520557762188 -69.733852274345 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 -681.2532 -681.2158 -681.0767 -530.3075 -530.1954 -530.0998 -530.0874 -530.0343 -529.9901 -529.8965 -529.6870 -529.6699 -191.5222 -35.1048 -33.8472 -33.7489 -30.4592 -30.2920 -30.1381 -30.0361 -29.9059 -29.8097 -29.6667 -29.5229 -29.2481 -16.8481 -15.9896 -15.9278 -15.8818 -15.8149 -15.7518 -15.6641 -15.5446 -15.4470 -15.3482 -14.7367 -14.5991 -13.1398 -12.7986 -12.6454 -12.6350 -12.5735 -12.4347 -12.3451 -12.3100 -12.2443 -12.0554 -11.7761 -11.5846 -11.5033 -11.0981 -10.7011 -10.1382 -10.0250 -9.9814 -9.9702 -9.8825 -9.8683 -9.7680 -9.7057 -9.5560 2.5882 3.8038 4.1574 4.8728 5.3549 5.7427 5.8528 6.2888 7.1009 7.4400 7.6814 8.0207 8.4556 8.5780 8.6060 8.8848 8.9681 9.1928 9.3896 9.8052 11.0839 13.1599 13.4885 14.1792 15.2921 22.4071 22.8644 23.3361 23.4566 23.8301 24.0082 24.1769 24.4579 25.1031 25.5657 25.7336 26.0293 26.3418 26.5168 26.6752 26.7389 26.9004 27.1736 27.3230 27.7799 28.0063 28.0922 28.4370 28.9328 29.5697 29.8789 30.0460 30.1095 30.5227 30.6980 31.0449 31.3160 31.4996 31.5513 31.8835 32.2434 32.7561 32.8007 33.0669 33.1366 33.3594 33.6780 33.8985 34.1242 34.7954 35.1280 35.4316 36.0619 36.5864 36.8716 37.4706 37.8384 38.7022 39.0244 39.3441 39.8189 39.9825 41.0498 41.3063 42.3266 43.2825 45.3235 46.4550 46.6817 47.2811 47.8512 47.9030 48.1094 48.2347 48.3442 48.3573 48.3983 48.6506 48.7016 48.7711 48.7916 48.8667 48.9468 48.9993 49.0658 49.1427 49.2098 49.2170 49.3932 49.4304 49.5246 49.6005 49.7758 49.9705 50.0147 50.1717 50.8021 51.6677 52.2315 52.6105 52.8809 53.6354 53.9586 54.2981 54.9620 55.2515 55.8345 56.6103 57.6246 63.6690 66.0602 66.5546 66.9881 67.2466 67.6621 68.3430 68.3983 69.1570 69.4117 69.5533 69.9950 71.9743 73.1410 73.4108 73.7413 74.0051 74.1861 74.5432 74.5877 75.3684 75.8167 85.1980 87.4088 89.1524 89.4206 271.0519 687.0955 689.7583 691.1756 692.0363 693.0272 693.7245 695.1837 696.0451 697.0978 890.5119 891.1305 898.8706 -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 0.674820 -0.429035 -0.417635 -0.421285 -0.796576 0.475005 0.451877 0.460590 0.473134 -0.918439 0.455208 -0.940278 0.446543 0.460504 0.432486 -0.923543 0.448662 -0.924658 0.453165 -0.915989 0.457894 -0.895432 0.455192 0.457294 -0.901234 0.463222 0.453703 -0.928847 0.451777 0.441874 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 4.3252 9.4290 9.4176 9.4213 8.7966 0.5250 0.5481 0.5394 0.5269 8.9184 0.5448 8.9403 0.5535 0.5395 0.5675 8.9235 0.5513 8.9247 0.5468 8.9160 0.5421 8.8954 0.5448 0.5427 8.9012 0.5368 0.5463 8.9288 0.5482 0.5581 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 0.6748 -0.4290 -0.4176 -0.4213 -0.7966 0.4750 0.4519 0.4606 0.4731 -0.9184 0.4552 -0.9403 0.4465 0.4605 0.4325 -0.9235 0.4487 -0.9247 0.4532 -0.9160 0.4579 -0.8954 0.4552 0.4573 -0.9012 0.4632 0.4537 -0.9288 0.4518 0.4419 3.7001 0.9693 0.9756 0.9757 1.8556 0.7909 0.8007 0.8105 0.7962 1.6433 0.7952 1.5317 0.8129 0.8166 0.8219 1.6476 0.8241 1.6185 0.8241 1.6259 0.7752 1.6636 0.8182 0.7841 1.6426 0.7712 0.8165 1.6127 0.8233 0.8192 3.7001 0.9693 0.9756 0.9757 1.8556 0.7909 0.8007 0.8105 0.7962 1.6433 0.7952 1.5317 0.8129 0.8166 0.8219 1.6476 0.8241 1.6185 0.8241 1.6259 0.7752 1.6636 0.8182 0.7841 1.6426 0.7712 0.8165 1.6127 0.8233 0.8192 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.8702 0.9415 0.8885 0.9120 0.6425 0.1174 0.1214 0.1412 0.7464 0.6802 0.6672 0.7454 0.6503 0.1289 0.7435 0.7624 0.1638 0.6870 0.1355 0.6635 0.1615 0.7760 0.1490 0.6779 0.7615 0.1261 0.7700 0.6890 0.6752 0.7304 0 1 0 2 0 3 0 4 4 5 4 7 4 8 5 24 6 17 7 15 8 19 9 10 9 13 9 16 11 12 11 14 13 17 15 16 15 22 17 18 18 27 19 20 19 28 21 22 21 23 21 26 24 25 24 26 27 28 27 29 -0.013273517 -1010.054387041559 8.74837 -10.50605 -1.75768 14.76396 -14.76710 -0.00313 8.94395 -7.83327 1.11068 2.07919 5.28489 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:-.9959,-1.4465,-.5427;-1.1113,-.3915,-1.4876;-2.1572,-2.231,-.6489;.1204,-2.2329,-.9008;-.8021,-.9578,.8015;-1.6146,-.5205,1.1391;2.1979,-1.5629,-.9566;.2438,.5743,.9865;.2903,-1.7562,1.9588;1.583,1.2259,-1.7067;.7326,.8223,-1.9142;.6358,4.0286,-1.6162;1.094,3.1789,-1.6598;2.1566,.464,-1.4563;-.1751,3.8199,-1.1399;.699,1.4396,.9876;1.0866,1.4798,.0919;2.9595,-.9757,-.8891;3.0213,-.7835,.0738;.9642,-2.1309,2.5624;.7045,-1.8189,3.434;-1.7105,2.5301,.0471;-.8577,2.2668,.4509;-1.7108,2.0483,-.7891;-3.0391,.4818,1.479;-3.6908,.1001,.8822;-2.6923,1.2573,.9958;2.9486,-.3767,1.7906;2.3142,-1.0562,2.1059;2.3879,.4045,1.6808; 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 1061.0451227774 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 2.064e-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 0.025 sec Total time needed 0.035 sec -1 1 pbeh-3c DEFGRID2 loosescf smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 cpcm smd true smdsolvent "WATER" 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:-.9959,-1.4465,-.5427;-1.1113,-.3915,-1.4876;-2.1572,-2.231,-.6489;.1204,-2.2329,-.9008;-.8021,-.9578,.8015;-1.6146,-.5205,1.1391;2.1979,-1.5629,-.9566;.2438,.5743,.9865;.2903,-1.7562,1.9588;1.583,1.2259,-1.7067;.7326,.8223,-1.9142;.6358,4.0286,-1.6162;1.094,3.1789,-1.6598;2.1566,.464,-1.4563;-.1751,3.8199,-1.1399;.699,1.4396,.9876;1.0866,1.4798,.0919;2.9595,-.9757,-.8891;3.0213,-.7835,.0738;.9642,-2.1309,2.5624;.7045,-1.8189,3.434;-1.7105,2.5301,.0471;-.8577,2.2668,.4509;-1.7108,2.0483,-.7891;-3.0391,.4818,1.479;-3.6908,.1001,.8822;-2.6923,1.2573,.9958;2.9486,-.3767,1.7906;2.3142,-1.0562,2.1059;2.3879,.4045,1.6808; 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 2162 GEPOL Volume 1388.4972 GEPOL Surface-area 1018.0764 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.3s) Overall time for CPCM initialization 0.3s -1010.14550379 1061.04512278 -2071.19062657 -3530.31968789 1459.12906131 -0.13024853 -2014.06110043 1003.91559664 2.00620561 60.999907818816 60.999907818816 121.999815637632 -64.214219698793 -5.521365977429 -69.735585676222 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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0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -681.2443 -681.2095 -681.0679 -530.2950 -530.1809 -530.1082 -530.0833 -530.0247 -529.9984 -529.8955 -529.6877 -529.6551 -191.5072 -35.1035 -33.8441 -33.7445 -30.4586 -30.2920 -30.1382 -30.0265 -29.8969 -29.8026 -29.6561 -29.5207 -29.2237 -16.8431 -15.9991 -15.9404 -15.8925 -15.8051 -15.7527 -15.6726 -15.5543 -15.4483 -15.3467 -14.7326 -14.5972 -13.1457 -12.8097 -12.6447 -12.6277 -12.5782 -12.4299 -12.3364 -12.3004 -12.2405 -12.0453 -11.7539 -11.5749 -11.4978 -11.0916 -10.6928 -10.1227 -10.0290 -9.9780 -9.9603 -9.8770 -9.8654 -9.7676 -9.7008 -9.5438 2.6022 3.8081 4.1785 4.8696 5.3619 5.7440 5.8542 6.3154 7.1189 7.4595 7.6810 8.0737 8.4573 8.5968 8.6415 8.9221 9.0252 9.2143 9.4100 9.8179 11.0896 13.1636 13.5037 14.1986 15.3117 22.3955 22.8487 23.3338 23.4433 23.7920 23.9991 24.1982 24.4664 25.0895 25.5459 25.6853 26.0231 26.3284 26.5196 26.6602 26.7381 26.8636 27.1964 27.3307 27.7639 27.9868 28.0812 28.4150 28.9345 29.6445 29.9012 30.0357 30.1296 30.5711 30.7585 31.0878 31.3290 31.5077 31.6062 31.9674 32.2830 32.8087 32.8230 33.0696 33.1631 33.3985 33.6762 33.9083 34.1561 34.8147 35.1438 35.4397 36.1100 36.5943 36.8858 37.4659 37.8451 38.5243 38.9975 39.2676 39.7993 39.8965 41.0484 41.3287 42.3238 43.2716 45.3210 46.4753 46.7099 47.3025 47.8490 47.9297 48.1101 48.2367 48.3487 48.3698 48.3995 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0.452000 0.442148 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 4.3267 9.4287 9.4175 9.4211 8.7985 0.5238 0.5479 0.5389 0.5266 8.9184 0.5444 8.9407 0.5525 0.5387 0.5674 8.9243 0.5509 8.9242 0.5467 8.9164 0.5422 8.8976 0.5440 0.5427 8.9025 0.5369 0.5454 8.9288 0.5480 0.5579 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 0.6733 -0.4287 -0.4175 -0.4211 -0.7985 0.4762 0.4521 0.4611 0.4734 -0.9184 0.4556 -0.9407 0.4475 0.4613 0.4326 -0.9243 0.4491 -0.9242 0.4533 -0.9164 0.4578 -0.8976 0.4560 0.4573 -0.9025 0.4631 0.4546 -0.9288 0.4520 0.4421 3.7024 0.9698 0.9757 0.9758 1.8538 0.7900 0.8004 0.8105 0.7961 1.6450 0.7949 1.5313 0.8132 0.8160 0.8202 1.6477 0.8238 1.6194 0.8239 1.6256 0.7753 1.6604 0.8180 0.7835 1.6425 0.7713 0.8164 1.6128 0.8232 0.8186 3.7024 0.9698 0.9757 0.9758 1.8538 0.7900 0.8004 0.8105 0.7961 1.6450 0.7949 1.5313 0.8132 0.8160 0.8202 1.6477 0.8238 1.6194 0.8239 1.6256 0.7753 1.6604 0.8180 0.7835 1.6425 0.7713 0.8164 1.6128 0.8232 0.8186 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.8721 0.9418 0.8889 0.9111 0.6379 0.1197 0.1223 0.1449 0.7463 0.6777 0.6661 0.7449 0.6483 0.1289 0.7399 0.7654 0.1650 0.6860 0.1397 0.6633 0.1615 0.7760 0.1496 0.6732 0.7628 0.1308 0.7700 0.6841 0.6744 0.7314 0 1 0 2 0 3 0 4 4 5 4 7 4 8 5 24 6 17 7 15 8 19 9 10 9 13 9 16 11 12 11 14 13 17 15 16 15 22 17 18 18 27 19 20 19 28 21 22 21 23 21 26 24 25 24 26 27 28 27 29 -0.013299953 -1010.054419802176 8.72987 -10.50167 -1.77179 14.83986 -14.81935 0.02052 8.92400 -7.84679 1.07720 2.07365 5.27081 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:-.9961,-1.4503,-.544;-1.1115,-.3967,-1.4901;-2.1576,-2.2347,-.6505;.1207,-2.235,-.8993;-.8038,-.9612,.8004;-1.6137,-.5218,1.1412;2.1978,-1.5614,-.9561;.2435,.5739,.9857;.2912,-1.7587,1.9577;1.5816,1.2252,-1.7117;.7307,.8213,-1.9165;.6395,4.0281,-1.611;1.0987,3.1804,-1.6591;2.1552,.464,-1.4592;-.1702,3.8164,-1.1358;.6985,1.439,.9862;1.0869,1.4805,.0912;2.9586,-.9735,-.8876;3.0205,-.7815,.0754;.9654,-2.1314,2.5621;.7057,-1.8187,3.4333;-1.7099,2.5367,.0419;-.861,2.2729,.4515;-1.7149,2.0468,-.7866;-3.0392,.4837,1.4808;-3.6849,.0988,.8811;-2.6937,1.2611,1.0003;2.9463,-.3743,1.7913;2.3136,-1.0548,2.1078;2.3852,.4063,1.6796; 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 1060.8059838863 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 2.065e-02 Time for diagonalization 0.027 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 0.050 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:-.9961,-1.4503,-.544;-1.1115,-.3967,-1.4901;-2.1576,-2.2347,-.6505;.1207,-2.235,-.8993;-.8038,-.9612,.8004;-1.6137,-.5218,1.1412;2.1978,-1.5614,-.9561;.2435,.5739,.9857;.2912,-1.7587,1.9577;1.5816,1.2252,-1.7117;.7307,.8213,-1.9165;.6395,4.0281,-1.611;1.0987,3.1804,-1.6591;2.1552,.464,-1.4592;-.1702,3.8164,-1.1358;.6985,1.439,.9862;1.0869,1.4805,.0912;2.9586,-.9735,-.8876;3.0205,-.7815,.0754;.9654,-2.1314,2.5621;.7057,-1.8187,3.4333;-1.7099,2.5367,.0419;-.861,2.2729,.4515;-1.7149,2.0468,-.7866;-3.0392,.4837,1.4808;-3.6849,.0988,.8811;-2.6937,1.2611,1.0003;2.9463,-.3743,1.7913;2.3136,-1.0548,2.1078;2.3852,.4063,1.6796; 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 2162 GEPOL Volume 1388.6809 GEPOL Surface-area 1018.3459 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.3s) Overall time for CPCM initialization 0.3s -1010.14538375 1060.80598389 -2070.95136764 -3529.82891150 1458.87754386 -0.13017214 -2014.07395822 1003.92857447 2.00619248 60.999898657896 60.999898657896 121.999797315793 -64.215929063932 -5.521368192626 -69.737297256558 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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0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -681.2490 -681.2060 -681.0642 -530.2818 -530.1876 -530.1084 -530.0905 -530.0293 -529.9977 -529.8929 -529.6774 -529.6465 -191.5043 -35.1068 -33.8500 -33.7412 -30.4632 -30.2957 -30.1408 -30.0359 -29.9008 -29.8082 -29.6624 -29.5193 -29.2196 -16.8478 -16.0013 -15.9538 -15.8924 -15.8230 -15.7636 -15.6825 -15.5608 -15.4581 -15.3515 -14.7326 -14.6027 -13.1375 -12.8040 -12.6423 -12.6231 -12.5751 -12.4284 -12.3389 -12.3028 -12.2391 -12.0445 -11.7530 -11.5747 -11.5000 -11.0903 -10.6877 -10.1254 -10.0294 -9.9792 -9.9618 -9.8776 -9.8663 -9.7666 -9.7006 -9.5408 2.6027 3.8113 4.1774 4.8745 5.3638 5.7524 5.8594 6.3132 7.1151 7.4607 7.6878 8.0581 8.4651 8.5935 8.6422 8.9208 9.0127 9.2082 9.4116 9.8195 11.0928 13.1677 13.5148 14.2052 15.3258 22.4031 22.8679 23.3380 23.4485 23.7983 23.9981 24.2045 24.4759 25.0939 25.5453 25.6923 26.0203 26.3262 26.5244 26.6544 26.7380 26.8690 27.1981 27.3221 27.7659 27.9849 28.0782 28.4161 28.9327 29.6485 29.9012 30.0353 30.1297 30.5694 30.7433 31.0774 31.3292 31.5067 31.5961 31.9513 32.2725 32.8013 32.8163 33.0724 33.1544 33.3869 33.6698 33.9039 34.1412 34.8181 35.1286 35.4421 36.0965 36.5971 36.8838 37.4689 37.8500 38.5361 39.0071 39.2622 39.8093 39.9117 41.0484 41.3436 42.3278 43.2687 45.3240 46.4796 46.7245 47.3056 47.8527 47.9289 48.1140 48.2371 48.3538 48.3648 48.4039 48.6264 48.7142 48.7612 48.7806 48.8509 48.9359 48.9845 49.0574 49.1585 49.1931 49.2104 49.4007 49.4402 49.5302 49.6090 49.7781 49.9814 50.0325 50.2057 50.8374 51.6726 52.2475 52.6677 52.9129 53.6929 53.9621 54.2758 54.9735 55.2430 55.8510 56.6019 57.6430 63.6870 66.1352 66.6266 67.0403 67.3453 67.6884 68.4292 68.4722 69.2063 69.4345 69.6039 70.0173 71.9920 73.2544 73.4934 73.8528 74.1045 74.2656 74.5433 74.6517 75.3960 75.9534 85.2170 87.4382 89.1619 89.5032 271.0956 687.1269 689.7752 691.1693 692.0907 693.1390 693.7817 695.2412 696.0619 697.1866 890.5629 891.1510 898.9097 -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 0.672960 -0.428561 -0.417638 -0.420381 -0.798249 0.475861 0.452207 0.461044 0.473384 -0.918595 0.455514 -0.940912 0.447399 0.461192 0.432458 -0.924119 0.449019 -0.924347 0.453356 -0.916468 0.457928 -0.897283 0.456134 0.457217 -0.902063 0.463304 0.454363 -0.929011 0.452069 0.442218 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 4.3270 9.4286 9.4176 9.4204 8.7982 0.5241 0.5478 0.5390 0.5266 8.9186 0.5445 8.9409 0.5526 0.5388 0.5675 8.9241 0.5510 8.9243 0.5466 8.9165 0.5421 8.8973 0.5439 0.5428 8.9021 0.5367 0.5456 8.9290 0.5479 0.5578 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 0.6730 -0.4286 -0.4176 -0.4204 -0.7982 0.4759 0.4522 0.4610 0.4734 -0.9186 0.4555 -0.9409 0.4474 0.4612 0.4325 -0.9241 0.4490 -0.9243 0.4534 -0.9165 0.4579 -0.8973 0.4561 0.4572 -0.9021 0.4633 0.4544 -0.9290 0.4521 0.4422 3.7028 0.9699 0.9754 0.9766 1.8538 0.7903 0.8003 0.8106 0.7962 1.6445 0.7950 1.5312 0.8133 0.8161 0.8206 1.6476 0.8239 1.6193 0.8239 1.6256 0.7752 1.6605 0.8178 0.7835 1.6428 0.7711 0.8165 1.6126 0.8232 0.8186 3.7028 0.9699 0.9754 0.9766 1.8538 0.7903 0.8003 0.8106 0.7962 1.6445 0.7950 1.5312 0.8133 0.8161 0.8206 1.6476 0.8239 1.6193 0.8239 1.6256 0.7752 1.6605 0.8178 0.7835 1.6428 0.7711 0.8165 1.6126 0.8232 0.8186 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.8723 0.9416 0.8899 0.9109 0.6385 0.1195 0.1223 0.1445 0.7463 0.6780 0.6661 0.7450 0.6484 0.1283 0.7401 0.7651 0.1650 0.6865 0.1387 0.6631 0.1617 0.7759 0.1497 0.6740 0.7629 0.1297 0.7698 0.6854 0.6742 0.7311 0 1 0 2 0 3 0 4 4 5 4 7 4 8 5 24 6 17 7 15 8 19 9 10 9 13 9 16 11 12 11 14 13 17 15 16 15 22 17 18 18 27 19 20 19 28 21 22 21 23 21 26 24 25 24 26 27 28 27 29 -0.013292089 -1010.054439922651 8.73360 -10.50587 -1.77227 14.86677 -14.85363 0.01314 8.94101 -7.85030 1.09071 2.08105 5.28960 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:-.9958,-1.4583,-.5456;-1.114,-.4058,-1.4923;-2.1561,-2.2449,-.6522;.1232,-2.2394,-.8996;-.805,-.9677,.7985;-1.6129,-.5255,1.1415;2.1986,-1.5574,-.9525;.2368,.571,.9796;.2924,-1.7593,1.9557;1.5753,1.2232,-1.7219;.7252,.8166,-1.9247;.6653,4.0247,-1.5989;1.1108,3.1696,-1.6516;2.1504,.4647,-1.4639;-.149,3.8235,-1.1277;.6895,1.4373,.9783;1.0792,1.4787,.0843;2.9562,-.9653,-.8842;3.0174,-.7715,.0785;.9686,-2.13,2.5592;.7064,-1.8224,3.432;-1.7173,2.5391,.0438;-.8669,2.2714,.4477;-1.7252,2.0626,-.7928;-3.028,.4832,1.487;-3.6844,.0992,.8965;-2.6869,1.26,1.0018;2.9408,-.3642,1.7935;2.3105,-1.047,2.1097;2.3781,.4149,1.6803; 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 1060.8650824213 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 2.066e-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 0.021 sec Total time needed 0.042 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:-.9958,-1.4583,-.5456;-1.114,-.4058,-1.4923;-2.1561,-2.2449,-.6522;.1232,-2.2394,-.8996;-.805,-.9677,.7985;-1.6129,-.5255,1.1415;2.1986,-1.5574,-.9525;.2368,.571,.9796;.2924,-1.7593,1.9557;1.5753,1.2232,-1.7219;.7252,.8166,-1.9247;.6653,4.0247,-1.5989;1.1108,3.1696,-1.6516;2.1504,.4647,-1.4639;-.149,3.8235,-1.1277;.6895,1.4373,.9783;1.0792,1.4787,.0843;2.9562,-.9653,-.8842;3.0174,-.7715,.0785;.9686,-2.13,2.5592;.7064,-1.8224,3.432;-1.7173,2.5391,.0438;-.8669,2.2714,.4477;-1.7252,2.0626,-.7928;-3.028,.4832,1.487;-3.6844,.0992,.8965;-2.6869,1.26,1.0018;2.9408,-.3642,1.7935;2.3105,-1.047,2.1097;2.3781,.4149,1.6803; 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 2161 GEPOL Volume 1389.2566 GEPOL Surface-area 1019.3714 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.3s) Overall time for CPCM initialization 0.3s -1010.14539507 1060.86508242 -2071.01047749 -3529.98307679 1458.97259930 -0.13042265 -2014.07161187 1003.92621681 2.00619486 60.999889232555 60.999889232555 121.999778465111 -64.216021444279 -5.521524361958 -69.737545806237 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 -681.2488 -681.1988 -681.0589 -530.2758 -530.1888 -530.1084 -530.0907 -530.0292 -529.9977 -529.8893 -529.6718 -529.6390 -191.4990 -35.1048 -33.8511 -33.7338 -30.4606 -30.2928 -30.1378 -30.0295 -29.8980 -29.8067 -29.6577 -29.5160 -29.2094 -16.8496 -16.0022 -15.9592 -15.8932 -15.8182 -15.7656 -15.6902 -15.5648 -15.4594 -15.3512 -14.7283 -14.6042 -13.1316 -12.8054 -12.6398 -12.6168 -12.5737 -12.4245 -12.3368 -12.2968 -12.2357 -12.0391 -11.7423 -11.5706 -11.4984 -11.0861 -10.6804 -10.1200 -10.0313 -9.9797 -9.9584 -9.8756 -9.8638 -9.7646 -9.6963 -9.5355 2.6054 3.8111 4.1786 4.8697 5.3637 5.7528 5.8554 6.3175 7.1170 7.4676 7.6860 8.0695 8.4646 8.5981 8.6587 8.9274 9.0345 9.2082 9.4149 9.8313 11.0897 13.1689 13.5160 14.2059 15.3332 22.4036 22.8759 23.3371 23.4466 23.7806 23.9980 24.2126 24.4789 25.0919 25.5349 25.6768 26.0165 26.3196 26.5266 26.6505 26.7396 26.8587 27.2113 27.3228 27.7552 27.9742 28.0707 28.4071 28.9420 29.6895 29.9059 30.0316 30.1403 30.5955 30.7562 31.0866 31.3347 31.5025 31.6116 31.9746 32.2827 32.8068 32.8246 33.0703 33.1569 33.3948 33.6598 33.8944 34.1421 34.8201 35.1207 35.4456 36.0965 36.5904 36.8845 37.4564 37.8510 38.4084 38.9961 39.2107 39.7838 39.8855 41.0482 41.3620 42.3232 43.2633 45.3296 46.4854 46.7350 47.3105 47.8497 47.9413 48.1143 48.2387 48.3588 48.3726 48.4061 48.6169 48.7214 48.7586 48.7781 48.8466 48.9307 48.9808 49.0567 49.1690 49.1779 49.2147 49.3906 49.4451 49.5336 49.6107 49.7807 49.9833 50.0465 50.2250 50.8457 51.6744 52.2483 52.6880 52.9296 53.7280 53.9583 54.2711 54.9654 55.2553 55.8633 56.6003 57.6480 63.6876 66.1591 66.6637 67.0568 67.3748 67.7033 68.4495 68.4971 69.2052 69.4202 69.6034 70.0172 71.9919 73.2835 73.5279 73.8639 74.1296 74.2982 74.5494 74.6918 75.4116 76.0106 85.2254 87.4355 89.1605 89.5199 271.1043 687.1334 689.7756 691.1652 692.1174 693.1795 693.8102 695.2603 696.0733 697.2068 890.5728 891.1495 898.9139 -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 0.672543 -0.428643 -0.417975 -0.419941 -0.798891 0.476200 0.452293 0.461109 0.473394 -0.918595 0.455552 -0.941249 0.447803 0.461422 0.432395 -0.923743 0.449040 -0.924308 0.453412 -0.916567 0.457959 -0.897913 0.456444 0.457443 -0.902349 0.463367 0.454518 -0.929251 0.452166 0.442364 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 4.3275 9.4286 9.4180 9.4199 8.7989 0.5238 0.5477 0.5389 0.5266 8.9186 0.5444 8.9412 0.5522 0.5386 0.5676 8.9237 0.5510 8.9243 0.5466 8.9166 0.5420 8.8979 0.5436 0.5426 8.9023 0.5366 0.5455 8.9293 0.5478 0.5576 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 0.6725 -0.4286 -0.4180 -0.4199 -0.7989 0.4762 0.4523 0.4611 0.4734 -0.9186 0.4556 -0.9412 0.4478 0.4614 0.4324 -0.9237 0.4490 -0.9243 0.4534 -0.9166 0.4580 -0.8979 0.4564 0.4574 -0.9023 0.4634 0.4545 -0.9293 0.4522 0.4424 3.7034 0.9695 0.9749 0.9772 1.8530 0.7901 0.8002 0.8107 0.7963 1.6449 0.7950 1.5309 0.8136 0.8159 0.8201 1.6482 0.8238 1.6194 0.8240 1.6256 0.7752 1.6592 0.8176 0.7829 1.6426 0.7710 0.8165 1.6124 0.8232 0.8184 3.7034 0.9695 0.9749 0.9772 1.8530 0.7901 0.8002 0.8107 0.7963 1.6449 0.7950 1.5309 0.8136 0.8159 0.8201 1.6482 0.8238 1.6194 0.8240 1.6256 0.7752 1.6592 0.8176 0.7829 1.6426 0.7710 0.8165 1.6124 0.8232 0.8184 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.8732 0.9412 0.8906 0.9106 0.6372 0.1199 0.1227 0.1454 0.7463 0.6777 0.6657 0.7451 0.6478 0.1274 0.7384 0.7664 0.1654 0.6869 0.1392 0.6628 0.1620 0.7759 0.1500 0.6732 0.7636 0.1307 0.7698 0.6843 0.6738 0.7310 0 1 0 2 0 3 0 4 4 5 4 7 4 8 5 24 6 17 7 15 8 19 9 10 9 13 9 16 11 12 11 14 13 17 15 16 15 22 17 18 18 27 19 20 19 28 21 22 21 23 21 26 24 25 24 26 27 28 27 29 -0.013290119 -1010.054457927341 8.71387 -10.50621 -1.79234 14.93827 -14.91482 0.02345 8.95132 -7.86422 1.08710 2.09639 5.32860 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:-.9958,-1.4583,-.5456;-1.114,-.4058,-1.4923;-2.1561,-2.2449,-.6522;.1232,-2.2394,-.8996;-.805,-.9677,.7985;-1.6129,-.5255,1.1415;2.1986,-1.5574,-.9525;.2368,.571,.9796;.2924,-1.7593,1.9557;1.5753,1.2232,-1.7219;.7252,.8166,-1.9247;.6653,4.0247,-1.5989;1.1108,3.1696,-1.6516;2.1504,.4647,-1.4639;-.149,3.8235,-1.1277;.6895,1.4373,.9783;1.0792,1.4787,.0843;2.9562,-.9653,-.8842;3.0174,-.7715,.0785;.9686,-2.13,2.5592;.7064,-1.8224,3.432;-1.7173,2.5391,.0438;-.8669,2.2714,.4477;-1.7252,2.0626,-.7928;-3.028,.4832,1.487;-3.6844,.0992,.8965;-2.6869,1.26,1.0018;2.9408,-.3642,1.7935;2.3105,-1.047,2.1097;2.3781,.4149,1.6803; 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 1060.8650824213 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 2.066e-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 0.025 sec Total time needed 0.039 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:-.9958,-1.4583,-.5456;-1.114,-.4058,-1.4923;-2.1561,-2.2449,-.6522;.1232,-2.2394,-.8996;-.805,-.9677,.7985;-1.6129,-.5255,1.1415;2.1986,-1.5574,-.9525;.2368,.571,.9796;.2924,-1.7593,1.9557;1.5753,1.2232,-1.7219;.7252,.8166,-1.9247;.6653,4.0247,-1.5989;1.1108,3.1696,-1.6516;2.1504,.4647,-1.4639;-.149,3.8235,-1.1277;.6895,1.4373,.9783;1.0792,1.4787,.0843;2.9562,-.9653,-.8842;3.0174,-.7715,.0785;.9686,-2.13,2.5592;.7064,-1.8224,3.432;-1.7173,2.5391,.0438;-.8669,2.2714,.4477;-1.7252,2.0626,-.7928;-3.028,.4832,1.487;-3.6844,.0992,.8965;-2.6869,1.26,1.0018;2.9408,-.3642,1.7935;2.3105,-1.047,2.1097;2.3781,.4149,1.6803; 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 2161 GEPOL Volume 1389.2566 GEPOL Surface-area 1019.3714 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.4s) Overall time for CPCM initialization 0.4s -1010.14536110 1060.86508242 -2071.01044353 -3529.98104717 1458.97060365 -0.13042181 -2014.06941563 1003.92405453 2.00619699 60.999889230606 60.999889230606 121.999778461212 -64.215959927132 -5.521522105615 -69.737482032748 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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