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:-.9321,-1.3565,.6778;-.1796,-.2943,1.2147;-.7747,-1.3553,-.7345;-.3947,-2.5672,1.1548;-2.2995,-1.1625,1.0721;-2.8714,-1.8614,.7427;2.3027,.0842,1.7301;-1.1191,3.1278,.6862;2.2971,-.1243,-1.7861;.2239,2.2287,-.2941;-.3907,1.9697,-1.0212;2.8558,1.3355,-.9876;3.0541,.8962,-.1355;.2055,1.4619,.2938;1.9934,1.7591,-.8342;-1.9324,3.4414,1.123;-2.273,4.1171,.5294;3.1822,-.099,1.3861;3.086,-.9803,.9604;1.9755,-.9914,-2.1247;1.0371,-1.0031,-1.9051;-3.377,1.249,.0462;-3.0365,.4302,.4515;-2.9368,1.9761,.5271;-1.6497,1.3804,-2.0835;-2.3368,1.3226,-1.3816;-1.3458,.4738,-2.1906;2.7566,-2.4625,.0518;2.4965,-2.0038,-.7782;1.9254,-2.7539,.4375; 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 1052.6384826946 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 2.241e-02 Time for diagonalization 0.021 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.017 sec Total time needed 0.039 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:-.9321,-1.3565,.6778;-.1796,-.2943,1.2147;-.7747,-1.3553,-.7345;-.3947,-2.5672,1.1548;-2.2995,-1.1625,1.0721;-2.8714,-1.8614,.7427;2.3027,.0842,1.7301;-1.1191,3.1278,.6862;2.2971,-.1243,-1.7861;.2239,2.2287,-.2941;-.3907,1.9697,-1.0212;2.8558,1.3355,-.9876;3.0541,.8962,-.1355;.2055,1.4619,.2938;1.9934,1.7591,-.8342;-1.9324,3.4414,1.123;-2.273,4.1171,.5294;3.1822,-.099,1.3861;3.086,-.9803,.9604;1.9755,-.9914,-2.1247;1.0371,-1.0031,-1.9051;-3.377,1.249,.0462;-3.0365,.4302,.4515;-2.9368,1.9761,.5271;-1.6497,1.3804,-2.0835;-2.3368,1.3226,-1.3816;-1.3458,.4738,-2.1906;2.7566,-2.4625,.0518;2.4965,-2.0038,-.7782;1.9254,-2.7539,.4375; 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 2155 GEPOL Volume 1377.9197 GEPOL Surface-area 1001.8276 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.3s) Overall time for CPCM initialization 0.3s -1010.14771521 1052.63848269 -2062.78619790 -3513.80823907 1451.02204117 -0.12595481 -2014.08975090 1003.94203569 2.00618131 60.999994215401 60.999994215401 121.999988430802 -64.218578869477 -5.521000316615 -69.739579186091 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 -681.4663 -681.3383 -681.2169 -530.2249 -530.0742 -530.0343 -530.0047 -529.9656 -529.9488 -529.7987 -529.7965 -529.7258 -191.6174 -35.2728 -34.0423 -33.8657 -30.4139 -30.2929 -30.0016 -29.9609 -29.8750 -29.7956 -29.6279 -29.4086 -29.3813 -17.0401 -15.9256 -15.8789 -15.8566 -15.7980 -15.7439 -15.6493 -15.6215 -15.5579 -15.5135 -14.8602 -14.7327 -13.0983 -12.9733 -12.6312 -12.6146 -12.4582 -12.4239 -12.3162 -12.1901 -12.1259 -12.0971 -11.9464 -11.7463 -11.6271 -11.2307 -10.7247 -10.0796 -9.9723 -9.9323 -9.9139 -9.8837 -9.8325 -9.7343 -9.6594 -9.6193 2.6463 3.8067 4.2398 4.5776 4.9292 5.7135 6.1519 6.4300 6.7904 7.7508 7.9726 8.1694 8.4218 8.7462 8.9839 9.0841 9.2577 9.5579 9.6480 10.1353 10.6794 13.0789 13.6190 14.0938 15.3553 22.2842 22.4631 23.2164 23.6302 23.7782 24.0096 24.3201 24.8037 25.1531 25.2915 25.4853 25.8244 25.9405 26.0619 26.2076 26.6732 27.2209 27.3090 27.4482 27.8102 27.8866 28.1806 28.4866 28.7895 28.9355 29.2479 29.5836 30.0441 30.5875 30.7311 30.7789 31.3851 31.5995 31.8733 31.9538 32.2062 32.3157 32.6104 32.8331 33.1866 33.3261 33.4876 33.7133 34.0615 34.4465 34.8656 34.9129 35.5543 36.5674 37.0382 37.4749 37.7608 38.8403 39.1566 39.4621 39.8723 40.1411 40.6905 41.5941 42.3046 44.1502 45.3972 46.6144 46.8878 47.4861 47.9419 48.0710 48.2167 48.3044 48.3385 48.4657 48.5125 48.6433 48.6921 48.7127 48.7585 48.8470 48.9253 48.9964 49.0467 49.1214 49.2490 49.3385 49.3954 49.4334 49.5168 49.5862 49.7014 49.8144 49.9751 50.3045 50.4257 51.5316 51.7993 52.4368 52.6705 53.4282 54.0865 54.3075 54.6264 54.9573 55.6435 56.2472 57.4724 64.1164 65.6958 67.1235 67.3490 67.6680 67.9427 68.2546 68.7717 69.2454 69.4872 70.1584 70.4204 72.1026 73.2082 73.7113 73.7793 74.1895 74.4326 74.6615 75.0247 75.0949 75.3489 84.2270 87.3376 89.3070 89.3931 271.0219 687.4331 688.4489 692.4344 693.2486 693.4983 694.1171 695.0613 696.3957 696.5835 890.0909 891.0021 899.0506 -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 0.669233 -0.413923 -0.426266 -0.418413 -0.753922 0.468067 0.450964 0.452349 0.451004 -0.913298 0.457214 -0.939701 0.446178 0.461278 0.447992 -0.905272 0.458901 -0.917019 0.452669 -0.926919 0.451532 -0.945783 0.465265 0.443918 -0.916417 0.453190 0.455161 -0.919642 0.453891 0.457772 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 4.3308 9.4139 9.4263 9.4184 8.7539 0.5319 0.5490 0.5477 0.5490 8.9133 0.5428 8.9397 0.5538 0.5387 0.5520 8.9053 0.5411 8.9170 0.5473 8.9269 0.5485 8.9458 0.5347 0.5561 8.9164 0.5468 0.5448 8.9196 0.5461 0.5422 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 0.6692 -0.4139 -0.4263 -0.4184 -0.7539 0.4681 0.4510 0.4523 0.4510 -0.9133 0.4572 -0.9397 0.4462 0.4613 0.4480 -0.9053 0.4589 -0.9170 0.4527 -0.9269 0.4515 -0.9458 0.4653 0.4439 -0.9164 0.4532 0.4552 -0.9196 0.4539 0.4578 3.7065 0.9888 0.9771 0.9751 1.8764 0.7591 0.7893 0.8181 0.8274 1.6675 0.8196 1.6011 0.8278 0.7969 0.8208 1.6292 0.7736 1.6190 0.8232 1.6122 0.8007 1.5954 0.8053 0.8281 1.6278 0.8243 0.7888 1.6224 0.8223 0.7876 3.7065 0.9888 0.9771 0.9751 1.8764 0.7591 0.7893 0.8181 0.8274 1.6675 0.8196 1.6011 0.8278 0.7969 0.8208 1.6292 0.7736 1.6190 0.8232 1.6122 0.8007 1.5954 0.8053 0.8281 1.6278 0.8243 0.7888 1.6224 0.8223 0.7876 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.8641 0.8614 0.9115 0.9730 0.7495 0.1166 0.7700 0.1249 0.6917 0.1667 0.6607 0.6543 0.7188 0.1154 0.1642 0.6827 0.7045 0.1454 0.7758 0.1350 0.6674 0.1563 0.7475 0.1600 0.6834 0.6932 0.1628 0.6605 0.7613 0.6623 0.7564 0 1 0 2 0 3 0 4 4 5 4 22 6 17 7 9 7 15 8 11 8 19 9 10 9 13 9 14 10 24 11 12 11 14 12 17 15 16 15 23 17 18 18 27 19 20 19 28 21 22 21 23 21 25 24 25 24 26 27 28 27 29 -0.012620681 -1010.056750888682 4.25853 -6.21686 -1.95833 13.73680 -13.33182 0.40498 -5.81382 5.73229 -0.08153 2.00143 5.08722 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:-.9271,-1.3513,.6738;-.1794,-.2822,1.2111;-.7666,-1.3545,-.7382;-.3854,-2.5593,1.1547;-2.2959,-1.1604,1.0678;-2.8685,-1.8597,.7385;2.3058,.0889,1.7354;-1.1193,3.1269,.6803;2.2903,-.1282,-1.7842;.2256,2.2288,-.2914;-.3885,1.9686,-1.0177;2.8536,1.3329,-.9915;3.0554,.8964,-.1385;.2063,1.4621,.2965;1.993,1.7588,-.8337;-1.931,3.4319,1.1255;-2.2737,4.1172,.5432;3.1817,-.0987,1.384;3.0775,-.9803,.9629;1.9671,-.9938,-2.1242;1.0299,-1.0036,-1.9006;-3.3781,1.2472,.0423;-3.0364,.428,.4459;-2.9366,1.9729,.523;-1.6474,1.3794,-2.0838;-2.3356,1.3253,-1.3823;-1.3482,.4703,-2.1863;2.7557,-2.4647,.054;2.4958,-2.0061,-.7762;1.922,-2.7545,.4379; 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 1053.3437531946 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 2.250e-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 0.020 sec Total time needed 0.048 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:-.9271,-1.3513,.6738;-.1794,-.2822,1.2111;-.7666,-1.3545,-.7382;-.3854,-2.5593,1.1547;-2.2959,-1.1604,1.0678;-2.8685,-1.8597,.7385;2.3058,.0889,1.7354;-1.1193,3.1269,.6803;2.2903,-.1282,-1.7842;.2256,2.2288,-.2914;-.3885,1.9686,-1.0177;2.8536,1.3329,-.9915;3.0554,.8964,-.1385;.2063,1.4621,.2965;1.993,1.7588,-.8337;-1.931,3.4319,1.1255;-2.2737,4.1172,.5432;3.1817,-.0987,1.384;3.0775,-.9803,.9629;1.9671,-.9938,-2.1242;1.0299,-1.0036,-1.9006;-3.3781,1.2472,.0423;-3.0364,.428,.4459;-2.9366,1.9729,.523;-1.6474,1.3794,-2.0838;-2.3356,1.3253,-1.3823;-1.3482,.4703,-2.1863;2.7557,-2.4647,.054;2.4958,-2.0061,-.7762;1.922,-2.7545,.4379; 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 2152 GEPOL Volume 1377.3225 GEPOL Surface-area 1000.5903 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.3s) Overall time for CPCM initialization 0.3s -1010.14806605 1053.34375319 -2063.49181924 -3515.22693613 1451.73511689 -0.12597027 -2014.08162755 1003.93356150 2.00619016 60.999992899077 60.999992899077 121.999985798154 -64.217375083223 -5.521001373549 -69.738376456772 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 -681.4793 -681.3652 -681.2281 -530.2191 -530.0780 -530.0352 -530.0065 -529.9636 -529.9423 -529.7927 -529.7915 -529.7370 -191.6387 -35.2725 -34.0487 -33.8764 -30.4151 -30.2907 -30.0000 -29.9620 -29.8764 -29.7935 -29.6263 -29.4071 -29.3801 -17.0478 -15.9204 -15.8781 -15.8484 -15.7939 -15.7365 -15.6399 -15.6179 -15.5588 -15.5060 -14.8614 -14.7330 -13.1097 -12.9844 -12.6371 -12.6161 -12.4620 -12.4263 -12.3220 -12.1901 -12.1307 -12.0979 -11.9486 -11.7561 -11.6332 -11.2426 -10.7302 -10.0786 -9.9722 -9.9319 -9.9129 -9.8842 -9.8301 -9.7350 -9.6573 -9.6237 2.6548 3.8104 4.2467 4.5771 4.9285 5.7160 6.1526 6.4414 6.8065 7.7489 7.9739 8.1806 8.4321 8.7464 8.9925 9.0860 9.2631 9.5622 9.6441 10.1218 10.6556 13.0516 13.6024 14.0816 15.3089 22.2763 22.4612 23.2081 23.6365 23.7616 24.0026 24.3139 24.8005 25.1524 25.2913 25.4889 25.8179 25.9395 26.0663 26.2110 26.6746 27.2411 27.3134 27.4539 27.8294 27.8835 28.2026 28.4962 28.8007 28.9398 29.2579 29.6068 30.0536 30.6208 30.7444 30.7818 31.3795 31.6009 31.8648 31.9707 32.2205 32.3435 32.6036 32.8347 33.2112 33.3291 33.4981 33.7186 34.0665 34.4703 34.8561 34.9280 35.5613 36.5479 37.0177 37.4779 37.7668 38.8349 39.1378 39.4665 39.8965 40.1359 40.7001 41.6244 42.3378 44.1621 45.3540 46.5725 46.8416 47.4899 47.9332 48.0716 48.2108 48.2868 48.3372 48.4621 48.5095 48.6428 48.6867 48.7156 48.7606 48.8485 48.9265 48.9966 49.0507 49.1282 49.2408 49.3332 49.3857 49.4209 49.5066 49.5803 49.6788 49.8158 49.9740 50.3070 50.4482 51.5354 51.7898 52.4358 52.6789 53.4415 54.1106 54.3324 54.6321 54.9596 55.6492 56.2533 57.4333 64.0773 65.6371 67.0875 67.3662 67.6995 67.8731 68.2803 68.8104 69.2318 69.5442 70.1976 70.4313 72.0776 73.2191 73.7044 73.7697 74.2075 74.4313 74.6644 75.0302 75.0756 75.3542 84.1818 87.3016 89.3007 89.3122 270.9617 687.4531 688.4635 692.4711 693.2539 693.5255 694.1254 695.0830 696.4086 696.6032 890.0330 890.9710 898.9963 -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 0.672293 -0.415595 -0.425852 -0.418455 -0.754095 0.468180 0.451059 0.452464 0.450794 -0.913592 0.457098 -0.939662 0.446226 0.461492 0.448029 -0.905428 0.458846 -0.916943 0.452584 -0.927649 0.451562 -0.945994 0.465228 0.444004 -0.916532 0.453009 0.455018 -0.919372 0.453609 0.457675 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 4.3277 9.4156 9.4259 9.4185 8.7541 0.5318 0.5489 0.5475 0.5492 8.9136 0.5429 8.9397 0.5538 0.5385 0.5520 8.9054 0.5412 8.9169 0.5474 8.9276 0.5484 8.9460 0.5348 0.5560 8.9165 0.5470 0.5450 8.9194 0.5464 0.5423 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 0.6723 -0.4156 -0.4259 -0.4185 -0.7541 0.4682 0.4511 0.4525 0.4508 -0.9136 0.4571 -0.9397 0.4462 0.4615 0.4480 -0.9054 0.4588 -0.9169 0.4526 -0.9276 0.4516 -0.9460 0.4652 0.4440 -0.9165 0.4530 0.4550 -0.9194 0.4536 0.4577 3.7021 0.9871 0.9783 0.9753 1.8763 0.7591 0.7891 0.8180 0.8277 1.6675 0.8197 1.6013 0.8276 0.7971 0.8207 1.6291 0.7736 1.6189 0.8233 1.6113 0.8011 1.5953 0.8054 0.8282 1.6276 0.8245 0.7890 1.6228 0.8226 0.7879 3.7021 0.9871 0.9783 0.9753 1.8763 0.7591 0.7891 0.8180 0.8277 1.6675 0.8197 1.6013 0.8276 0.7971 0.8207 1.6291 0.7736 1.6189 0.8233 1.6113 0.8011 1.5953 0.8054 0.8282 1.6276 0.8245 0.7890 1.6228 0.8226 0.7879 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.8607 0.8605 0.9109 0.9727 0.7494 0.1169 0.7702 0.1254 0.6911 0.1668 0.6609 0.6547 0.7176 0.1154 0.1639 0.6829 0.7044 0.1450 0.7759 0.1353 0.6675 0.1563 0.7465 0.1595 0.6832 0.6929 0.1631 0.6604 0.7612 0.6630 0.7561 0 1 0 2 0 3 0 4 4 5 4 22 6 17 7 9 7 15 8 11 8 19 9 10 9 13 9 14 10 24 11 12 11 14 12 17 15 16 15 23 17 18 18 27 19 20 19 28 21 22 21 23 21 25 24 25 24 26 27 28 27 29 -0.012641219 -1010.056861158792 4.20417 -6.17788 -1.97371 13.69487 -13.28331 0.41157 -5.77259 5.72012 -0.05247 2.01685 5.12643 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:-.917,-1.3396,.6665;-.175,-.2608,1.2032;-.7551,-1.3469,-.7449;-.3671,-2.5429,1.151;-2.2869,-1.1543,1.0611;-2.8607,-1.8532,.7308;2.3039,.0918,1.7383;-1.12,3.1158,.6862;2.2772,-.1328,-1.7827;.2274,2.2312,-.2863;-.384,1.9689,-1.0133;2.8505,1.3293,-.9961;3.0525,.8936,-.1425;.2079,1.4627,.3;1.9898,1.7549,-.8364;-1.9314,3.4193,1.1331;-2.2705,4.1108,.5554;3.1795,-.0962,1.3859;3.0738,-.9756,.9624;1.9552,-.9981,-2.1231;1.0192,-1.0083,-1.8946;-3.3796,1.2445,.0355;-3.0366,.4247,.437;-2.9375,1.9682,.518;-1.6449,1.3779,-2.0835;-2.3346,1.3228,-1.3831;-1.3473,.4674,-2.1815;2.7504,-2.4677,.0601;2.4883,-2.0128,-.7712;1.9145,-2.7561,.4428; 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 1054.7752796302 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 2.259e-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 0.019 sec Total time needed 0.030 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:-.917,-1.3396,.6665;-.175,-.2608,1.2032;-.7551,-1.3469,-.7449;-.3671,-2.5429,1.151;-2.2869,-1.1543,1.0611;-2.8607,-1.8532,.7308;2.3039,.0918,1.7383;-1.12,3.1158,.6862;2.2772,-.1328,-1.7827;.2274,2.2312,-.2863;-.384,1.9689,-1.0133;2.8505,1.3293,-.9961;3.0525,.8936,-.1425;.2079,1.4627,.3;1.9898,1.7549,-.8364;-1.9314,3.4193,1.1331;-2.2705,4.1108,.5554;3.1795,-.0962,1.3859;3.0738,-.9756,.9624;1.9552,-.9981,-2.1231;1.0192,-1.0083,-1.8946;-3.3796,1.2445,.0355;-3.0366,.4247,.437;-2.9375,1.9682,.518;-1.6449,1.3779,-2.0835;-2.3346,1.3228,-1.3831;-1.3473,.4674,-2.1815;2.7504,-2.4677,.0601;2.4883,-2.0128,-.7712;1.9145,-2.7561,.4428; 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 2148 GEPOL Volume 1375.9402 GEPOL Surface-area 997.8151 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.3s -1010.14861052 1054.77527963 -2064.92389015 -3518.06678551 1453.14289536 -0.12590665 -2014.07242709 1003.92381657 2.00620046 60.999992769808 60.999992769808 121.999985539616 -64.215912605067 -5.521057034292 -69.736969639360 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 -681.4907 -681.4025 -681.2502 -530.2191 -530.0759 -530.0280 -530.0130 -529.9666 -529.9329 -529.7950 -529.7898 -529.7535 -191.6758 -35.2796 -34.0606 -33.8991 -30.4154 -30.2879 -29.9961 -29.9645 -29.8769 -29.7954 -29.6282 -29.4084 -29.3808 -17.0671 -15.9089 -15.8807 -15.8388 -15.7897 -15.7288 -15.6264 -15.6133 -15.5636 -15.4978 -14.8694 -14.7379 -13.1299 -13.0040 -12.6465 -12.6207 -12.4701 -12.4320 -12.3292 -12.1888 -12.1385 -12.1032 -11.9574 -11.7714 -11.6439 -11.2626 -10.7406 -10.0758 -9.9709 -9.9322 -9.9107 -9.8851 -9.8285 -9.7377 -9.6612 -9.6313 2.6670 3.8184 4.2594 4.5763 4.9356 5.7225 6.1600 6.4559 6.8306 7.7409 7.9814 8.2007 8.4368 8.7426 9.0032 9.0875 9.2725 9.5582 9.6368 10.1102 10.6186 13.0071 13.5808 14.0664 15.2449 22.2565 22.4654 23.1902 23.6391 23.7482 23.9934 24.3151 24.8009 25.1530 25.2974 25.4877 25.8087 25.9396 26.0758 26.2121 26.6678 27.2696 27.3296 27.4692 27.8554 27.8803 28.2323 28.5094 28.8125 28.9476 29.2713 29.6426 30.0794 30.6484 30.7645 30.7894 31.3595 31.5981 31.8391 31.9851 32.2442 32.3632 32.5942 32.8487 33.2295 33.3309 33.5191 33.7380 34.0685 34.5108 34.8550 34.9663 35.5771 36.5248 37.0046 37.4867 37.8017 38.8641 39.1819 39.5132 39.9455 40.1626 40.7229 41.7040 42.4023 44.1826 45.3024 46.5142 46.7932 47.4987 47.9192 48.0672 48.1968 48.2664 48.3299 48.4588 48.5056 48.6464 48.6780 48.7225 48.7616 48.8500 48.9311 48.9983 49.0595 49.1364 49.2249 49.3199 49.3844 49.4148 49.4983 49.5724 49.6431 49.8201 49.9750 50.3004 50.4707 51.5293 51.7740 52.4564 52.6872 53.4710 54.1390 54.3683 54.6387 54.9799 55.6615 56.2537 57.3921 64.0421 65.5503 67.0417 67.3747 67.6828 67.8044 68.3386 68.8484 69.2326 69.6409 70.2372 70.4222 72.0549 73.2461 73.6938 73.7793 74.2196 74.4100 74.6400 75.0278 75.0822 75.3410 84.1356 87.2626 89.2085 89.2944 270.8884 687.4880 688.5000 692.5169 693.2605 693.5522 694.1225 695.1092 696.4127 696.6322 889.9615 890.9347 898.9300 -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 0.675827 -0.417829 -0.424746 -0.417987 -0.753913 0.468510 0.451085 0.452499 0.450318 -0.914247 0.456778 -0.939489 0.446049 0.462060 0.448009 -0.905601 0.458758 -0.916837 0.452518 -0.928608 0.451711 -0.946118 0.465272 0.444038 -0.916916 0.452793 0.454644 -0.919291 0.453265 0.457448 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 4.3242 9.4178 9.4247 9.4180 8.7539 0.5315 0.5489 0.5475 0.5497 8.9142 0.5432 8.9395 0.5540 0.5379 0.5520 8.9056 0.5412 8.9168 0.5475 8.9286 0.5483 8.9461 0.5347 0.5560 8.9169 0.5472 0.5454 8.9193 0.5467 0.5426 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 0.6758 -0.4178 -0.4247 -0.4180 -0.7539 0.4685 0.4511 0.4525 0.4503 -0.9142 0.4568 -0.9395 0.4460 0.4621 0.4480 -0.9056 0.4588 -0.9168 0.4525 -0.9286 0.4517 -0.9461 0.4653 0.4440 -0.9169 0.4528 0.4546 -0.9193 0.4533 0.4574 3.6968 0.9850 0.9808 0.9764 1.8768 0.7588 0.7892 0.8181 0.8281 1.6672 0.8200 1.6014 0.8277 0.7973 0.8207 1.6290 0.7737 1.6189 0.8234 1.6101 0.8017 1.5955 0.8054 0.8282 1.6270 0.8247 0.7895 1.6229 0.8227 0.7887 3.6968 0.9850 0.9808 0.9764 1.8768 0.7588 0.7892 0.8181 0.8281 1.6672 0.8200 1.6014 0.8277 0.7973 0.8207 1.6290 0.7737 1.6189 0.8234 1.6101 0.8017 1.5955 0.8054 0.8282 1.6270 0.8247 0.7895 1.6229 0.8227 0.7887 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.8549 0.8594 0.9103 0.9730 0.7489 0.1174 0.7701 0.1261 0.6904 0.1665 0.6617 0.6557 0.7149 0.1156 0.1632 0.6834 0.7043 0.1447 0.7760 0.1357 0.6681 0.1558 0.7448 0.1587 0.6828 0.6926 0.1637 0.6602 0.7612 0.6643 0.7554 0 1 0 2 0 3 0 4 4 5 4 22 6 17 7 9 7 15 8 11 8 19 9 10 9 13 9 14 10 24 11 12 11 14 12 17 15 16 15 23 17 18 18 27 19 20 19 28 21 22 21 23 21 25 24 25 24 26 27 28 27 29 -0.012684349 -1010.056921850923 4.10368 -6.10062 -1.99694 13.56907 -13.18819 0.38088 -5.71124 5.68013 -0.03110 2.03317 5.16791 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:-.9056,-1.3263,.6586;-.1664,-.2412,1.193;-.7462,-1.3359,-.7523;-.3478,-2.5247,1.1455;-2.2751,-1.1461,1.0551;-2.8494,-1.8437,.7233;2.3054,.0994,1.7429;-1.1197,3.1057,.6919;2.2691,-.1413,-1.7842;.2292,2.2333,-.2825;-.3821,1.9732,-1.0099;2.8444,1.3237,-1.0016;3.0489,.8915,-.1471;.2077,1.4624,.3016;1.9863,1.7533,-.8381;-1.9316,3.403,1.1431;-2.271,4.1013,.5738;3.1776,-.0937,1.3845;3.0662,-.9763,.9695;1.9436,-1.0057,-2.1234;1.0091,-1.014,-1.8875;-3.3812,1.2402,.0273;-3.0355,.4211,.4283;-2.9421,1.964,.5126;-1.6421,1.3755,-2.0851;-2.3332,1.3235,-1.3855;-1.3457,.4637,-2.1759;2.7428,-2.4728,.0668;2.4819,-2.0186,-.7648;1.9045,-2.756,.4484; 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 1056.5406559524 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 2.255e-02 Time for diagonalization 0.012 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.012 sec Total time needed 0.025 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:-.9056,-1.3263,.6586;-.1664,-.2412,1.193;-.7462,-1.3359,-.7523;-.3478,-2.5247,1.1455;-2.2751,-1.1461,1.0551;-2.8494,-1.8437,.7233;2.3054,.0994,1.7429;-1.1197,3.1057,.6919;2.2691,-.1413,-1.7842;.2292,2.2333,-.2825;-.3821,1.9732,-1.0099;2.8444,1.3237,-1.0016;3.0489,.8915,-.1471;.2077,1.4624,.3016;1.9863,1.7533,-.8381;-1.9316,3.403,1.1431;-2.271,4.1013,.5738;3.1776,-.0937,1.3845;3.0662,-.9763,.9695;1.9436,-1.0057,-2.1234;1.0091,-1.014,-1.8875;-3.3812,1.2402,.0273;-3.0355,.4211,.4283;-2.9421,1.964,.5126;-1.6421,1.3755,-2.0851;-2.3332,1.3235,-1.3855;-1.3457,.4637,-2.1759;2.7428,-2.4728,.0668;2.4819,-2.0186,-.7648;1.9045,-2.756,.4484; 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 2145 GEPOL Volume 1374.1321 GEPOL Surface-area 994.6126 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.3s) Overall time for CPCM initialization 0.3s -1010.14925910 1056.54065595 -2066.68991505 -3521.59435206 1454.90443701 -0.12569420 -2014.06990271 1003.92064361 2.00620429 60.999985556418 60.999985556418 121.999971112837 -64.215412088771 -5.521325252281 -69.736737341052 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 -681.5063 -681.4279 -681.2697 -530.2164 -530.0778 -530.0216 -530.0125 -529.9697 -529.9228 -529.7905 -529.7879 -529.7665 -191.7038 -35.2987 -34.0783 -33.9261 -30.4125 -30.2829 -29.9929 -29.9642 -29.8725 -29.7967 -29.6352 -29.4097 -29.3804 -17.0934 -15.9056 -15.8832 -15.8321 -15.7888 -15.7247 -15.6172 -15.6073 -15.5733 -15.4898 -14.8843 -14.7490 -13.1525 -13.0254 -12.6572 -12.6259 -12.4791 -12.4368 -12.3349 -12.1846 -12.1460 -12.1044 -11.9618 -11.7870 -11.6538 -11.2822 -10.7527 -10.0715 -9.9681 -9.9317 -9.9075 -9.8856 -9.8249 -9.7405 -9.6581 -9.6373 2.6843 3.8285 4.2748 4.5820 4.9478 5.7340 6.1693 6.4730 6.8558 7.7361 7.9851 8.2234 8.4436 8.7458 9.0086 9.0841 9.2805 9.5595 9.6280 10.1222 10.5967 12.9745 13.5776 14.0630 15.2119 22.2399 22.4678 23.1794 23.6479 23.7392 23.9868 24.3197 24.8033 25.1534 25.3048 25.4821 25.7966 25.9325 26.0884 26.2117 26.6600 27.2839 27.3414 27.4864 27.8628 27.8916 28.2518 28.5204 28.8275 28.9514 29.2765 29.6680 30.1018 30.6775 30.7809 30.8149 31.3352 31.5982 31.8221 31.9922 32.2654 32.3870 32.5872 32.8630 33.2328 33.3270 33.5445 33.7643 34.0790 34.5617 34.8537 35.0166 35.5952 36.5085 37.0154 37.4954 37.8375 38.8781 39.2205 39.5535 39.9999 40.1697 40.7593 41.7907 42.4719 44.1865 45.2818 46.4804 46.7912 47.5060 47.9136 48.0694 48.1862 48.2569 48.3298 48.4603 48.5118 48.6510 48.6712 48.7258 48.7664 48.8515 48.9370 49.0014 49.0705 49.1431 49.2150 49.3148 49.3801 49.4062 49.4896 49.5571 49.6264 49.8319 49.9838 50.3006 50.5225 51.5184 51.7731 52.4892 52.6954 53.5170 54.1699 54.3833 54.6517 54.9911 55.6731 56.2655 57.3740 64.0506 65.4924 67.0130 67.3895 67.6383 67.8096 68.3824 68.8678 69.2433 69.7458 70.2692 70.4410 72.0667 73.2818 73.6776 73.7977 74.2630 74.3984 74.6183 75.0107 75.1016 75.3459 84.1353 87.2622 89.1607 89.2979 270.8688 687.5303 688.5367 692.5530 693.2660 693.5601 694.1201 695.1479 696.4156 696.6474 889.9267 890.9229 898.9050 -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 0.677100 -0.419052 -0.423288 -0.416866 -0.753071 0.469027 0.451246 0.452513 0.449974 -0.915085 0.456383 -0.939613 0.445981 0.462869 0.447972 -0.905791 0.458724 -0.916521 0.452410 -0.929828 0.451956 -0.946346 0.465377 0.444059 -0.917571 0.452605 0.454258 -0.919319 0.452660 0.457236 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 4.3229 9.4191 9.4233 9.4169 8.7531 0.5310 0.5488 0.5475 0.5500 8.9151 0.5436 8.9396 0.5540 0.5371 0.5520 8.9058 0.5413 8.9165 0.5476 8.9298 0.5480 8.9463 0.5346 0.5559 8.9176 0.5474 0.5457 8.9193 0.5473 0.5428 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 0.6771 -0.4191 -0.4233 -0.4169 -0.7531 0.4690 0.4512 0.4525 0.4500 -0.9151 0.4564 -0.9396 0.4460 0.4629 0.4480 -0.9058 0.4587 -0.9165 0.4524 -0.9298 0.4520 -0.9463 0.4654 0.4441 -0.9176 0.4526 0.4543 -0.9193 0.4527 0.4572 3.6942 0.9840 0.9836 0.9783 1.8781 0.7584 0.7891 0.8182 0.8284 1.6668 0.8203 1.6012 0.8277 0.7974 0.8208 1.6289 0.7737 1.6193 0.8234 1.6087 0.8023 1.5956 0.8053 0.8283 1.6260 0.8249 0.7902 1.6227 0.8233 0.7896 3.6942 0.9840 0.9836 0.9783 1.8781 0.7584 0.7891 0.8182 0.8284 1.6668 0.8203 1.6012 0.8277 0.7974 0.8208 1.6289 0.7737 1.6193 0.8234 1.6087 0.8023 1.5956 0.8053 0.8283 1.6260 0.8249 0.7902 1.6227 0.8233 0.7896 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.8503 0.8581 0.9100 0.9743 0.7483 0.1179 0.7699 0.1269 0.6897 0.1661 0.6625 0.6569 0.7117 0.1159 0.1624 0.6838 0.7041 0.1443 0.7760 0.1361 0.6689 0.1550 0.7429 0.1579 0.6823 0.6923 0.1644 0.6599 0.7609 0.6657 0.7543 0 1 0 2 0 3 0 4 4 5 4 22 6 17 7 9 7 15 8 11 8 19 9 10 9 13 9 14 10 24 11 12 11 14 12 17 15 16 15 23 17 18 18 27 19 20 19 28 21 22 21 23 21 25 24 25 24 26 27 28 27 29 -0.012729315 -1010.056960419585 3.99538 -6.01615 -2.02077 13.45016 -13.07617 0.37399 -5.62329 5.64027 0.01699 2.05515 5.22379 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:-.8921,-1.3087,.6486;-.1559,-.2162,1.1758;-.74,-1.3228,-.7621;-.3223,-2.4991,1.1393;-2.2597,-1.1357,1.0498;-2.8332,-1.8326,.7162;2.3084,.1088,1.7485;-1.1217,3.092,.7008;2.2602,-.1518,-1.7874;.2285,2.238,-.2793;-.378,1.9784,-1.0105;2.8364,1.3163,-1.0074;3.0433,.8861,-.1527;.2089,1.4625,.2997;1.9806,1.7492,-.8405;-1.9348,3.379,1.1573;-2.2713,4.0929,.6051;3.1769,-.091,1.385;3.059,-.9752,.9754;1.9342,-1.0166,-2.1247;1.0019,-1.0279,-1.8793;-3.3845,1.2353,.0171;-3.0344,.4158,.4144;-2.9478,1.9577,.5076;-1.6401,1.3746,-2.0887;-2.3337,1.3267,-1.3906;-1.3411,.4627,-2.169;2.7307,-2.479,.0776;2.474,-2.0284,-.7566;1.8896,-2.753,.4592; 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 1058.6843792730 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 2.244e-02 Time for diagonalization 0.033 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.023 sec Total time needed 0.057 sec -1 1 pbeh-3c DEFGRID2 loosescf smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 cpcm smd true smdsolvent "WATER" 211.8008096 AuxInfo=1/0/N:1,2,3,4,5;18;16;20;10;12;22;25;28/E:(2,3,4);;;;;;;;/CRV:1.4;;;;;;;;/rA:30nB4FFFOHHHHOHOHHHOHOHOHOHHOHHOHH/rB:s1;s1;s1;s1;s5;;;;;s10;;s12;s10;s12;s8;s16;s7;s18;s9;s20;;s22;s22;;s25;s25;;s28;s28;/rC:-.8921,-1.3087,.6486;-.1559,-.2162,1.1758;-.74,-1.3228,-.7621;-.3223,-2.4991,1.1393;-2.2597,-1.1357,1.0498;-2.8332,-1.8326,.7162;2.3084,.1088,1.7485;-1.1217,3.092,.7008;2.2602,-.1518,-1.7874;.2285,2.238,-.2793;-.378,1.9784,-1.0105;2.8364,1.3163,-1.0074;3.0433,.8861,-.1527;.2089,1.4625,.2997;1.9806,1.7492,-.8405;-1.9348,3.379,1.1573;-2.2713,4.0929,.6051;3.1769,-.091,1.385;3.059,-.9752,.9754;1.9342,-1.0166,-2.1247;1.0019,-1.0279,-1.8793;-3.3845,1.2353,.0171;-3.0344,.4158,.4144;-2.9478,1.9577,.5076;-1.6401,1.3746,-2.0887;-2.3337,1.3267,-1.3906;-1.3411,.4627,-2.169;2.7307,-2.479,.0776;2.474,-2.0284,-.7566;1.8896,-2.753,.4592; 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 2144 GEPOL Volume 1372.1812 GEPOL Surface-area 990.7608 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.3s) Overall time for CPCM initialization 0.3s -1010.15002944 1058.68437927 -2068.83440872 -3525.87052175 1457.03611304 -0.12546684 -2014.07298064 1003.92295119 2.00620275 60.999980125195 60.999980125195 121.999960250391 -64.215585029924 -5.521742065950 -69.737327095874 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 -681.5240 -681.4603 -681.2932 -530.2123 -530.0792 -530.0122 -530.0098 -529.9744 -529.9133 -529.7889 -529.7831 -529.7782 -191.7233 -35.3271 -34.1033 -33.9579 -30.4076 -30.2778 -29.9885 -29.9611 -29.8688 -29.7988 -29.6450 -29.4114 -29.3793 -17.1262 -15.9124 -15.8803 -15.8291 -15.7875 -15.7262 -15.6179 -15.5986 -15.5843 -15.4838 -14.9063 -14.7651 -13.1793 -13.0494 -12.6737 -12.6294 -12.4885 -12.4383 -12.3399 -12.1806 -12.1505 -12.1054 -11.9670 -11.8053 -11.6636 -11.3038 -10.7681 -10.0675 -9.9652 -9.9315 -9.9006 -9.8860 -9.8220 -9.7421 -9.6583 -9.6421 2.7047 3.8430 4.2929 4.5915 4.9660 5.7452 6.1825 6.4931 6.8836 7.7328 7.9912 8.2548 8.4508 8.7575 9.0120 9.0800 9.2921 9.5551 9.6188 10.1502 10.5809 12.9523 13.5872 14.0691 15.1969 22.2185 22.4777 23.1683 23.6632 23.7284 23.9839 24.3297 24.8070 25.1530 25.3159 25.4759 25.7817 25.9207 26.1048 26.2057 26.6484 27.2906 27.3537 27.5037 27.8508 27.9138 28.2671 28.5279 28.8476 28.9544 29.2776 29.6972 30.1329 30.6974 30.7818 30.8591 31.3031 31.5996 31.8002 31.9964 32.2863 32.4173 32.5787 32.8779 33.2342 33.3198 33.5731 33.8094 34.0880 34.6153 34.8498 35.0824 35.6169 36.4873 37.0426 37.5011 37.8959 38.8840 39.2631 39.6185 40.0629 40.1987 40.8097 41.8977 42.5718 44.1936 45.2794 46.4577 46.8183 47.5224 47.9064 48.0714 48.1818 48.2527 48.3291 48.4619 48.5201 48.6580 48.6668 48.7324 48.7753 48.8525 48.9455 49.0068 49.0809 49.1458 49.2102 49.3113 49.3736 49.3932 49.4780 49.5424 49.6309 49.8573 49.9958 50.2974 50.5914 51.4969 51.7771 52.5388 52.7075 53.5805 54.1933 54.4034 54.6665 55.0115 55.6858 56.2881 57.3664 64.0889 65.4480 66.9901 67.4061 67.6219 67.8215 68.4337 68.8956 69.2542 69.8796 70.3328 70.4456 72.0983 73.3176 73.6599 73.8310 74.2798 74.3899 74.5996 75.0129 75.1276 75.3760 84.1664 87.2837 89.1472 89.3161 270.8843 687.5797 688.5849 692.5950 693.2782 693.5689 694.1163 695.1883 696.4101 696.6631 889.9133 890.9202 898.9002 -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 0.677306 -0.419313 -0.422050 -0.415424 -0.751683 0.469568 0.451482 0.452661 0.449638 -0.916191 0.455941 -0.939619 0.445880 0.463815 0.447829 -0.905955 0.458746 -0.916274 0.452307 -0.931077 0.452200 -0.946878 0.465376 0.444200 -0.918274 0.452296 0.453920 -0.919545 0.452009 0.457110 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 4.3227 9.4193 9.4220 9.4154 8.7517 0.5304 0.5485 0.5473 0.5504 8.9162 0.5441 8.9396 0.5541 0.5362 0.5522 8.9060 0.5413 8.9163 0.5477 8.9311 0.5478 8.9469 0.5346 0.5558 8.9183 0.5477 0.5461 8.9195 0.5480 0.5429 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 0.6773 -0.4193 -0.4220 -0.4154 -0.7517 0.4696 0.4515 0.4527 0.4496 -0.9162 0.4559 -0.9396 0.4459 0.4638 0.4478 -0.9060 0.4587 -0.9163 0.4523 -0.9311 0.4522 -0.9469 0.4654 0.4442 -0.9183 0.4523 0.4539 -0.9195 0.4520 0.4571 3.6929 0.9844 0.9860 0.9807 1.8801 0.7579 0.7889 0.8181 0.8287 1.6661 0.8206 1.6010 0.8277 0.7974 0.8210 1.6290 0.7737 1.6195 0.8234 1.6072 0.8029 1.5953 0.8053 0.8283 1.6249 0.8253 0.7909 1.6224 0.8239 0.7908 3.6929 0.9844 0.9860 0.9807 1.8801 0.7579 0.7889 0.8181 0.8287 1.6661 0.8206 1.6010 0.8277 0.7974 0.8210 1.6290 0.7737 1.6195 0.8234 1.6072 0.8029 1.5953 0.8053 0.8283 1.6249 0.8253 0.7909 1.6224 0.8239 0.7908 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.8467 0.8563 0.9095 0.9764 0.7477 0.1184 0.7697 0.1277 0.6887 0.1656 0.6634 0.6582 0.7079 0.1162 0.1614 0.6841 0.7040 0.1441 0.7760 0.1370 0.6696 0.1543 0.7408 0.1569 0.6819 0.6915 0.1649 0.6599 0.7603 0.6675 0.7525 0 1 0 2 0 3 0 4 4 5 4 22 6 17 7 9 7 15 8 11 8 19 9 10 9 13 9 14 10 24 11 12 11 14 12 17 15 16 15 23 17 18 18 27 19 20 19 28 21 22 21 23 21 25 24 25 24 26 27 28 27 29 -0.012781194 -1010.056959227380 3.87993 -5.91266 -2.03273 13.29258 -12.92629 0.36629 -5.51052 5.58099 0.07048 2.06667 5.25306 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:-.8912,-1.3062,.6469;-.1516,-.2159,1.1692;-.746,-1.3211,-.7647;-.32,-2.4959,1.136;-2.2566,-1.1333,1.0527;-2.8297,-1.83,.7188;2.3106,.1105,1.749;-1.1241,3.0879,.7053;2.2619,-.155,-1.7891;.2275,2.2409,-.2822;-.3807,1.9849,-1.0134;2.8349,1.3138,-1.0078;3.0412,.8841,-.1528;.2076,1.464,.2949;1.9794,1.7477,-.8427;-1.937,3.3739,1.1627;-2.273,4.0903,.6146;3.1786,-.0908,1.3858;3.0602,-.9756,.9772;1.9383,-1.0212,-2.1253;1.0057,-1.035,-1.8822;-3.3854,1.2351,.016;-3.0339,.4159,.4127;-2.9494,1.9575,.5076;-1.6415,1.3769,-2.0911;-2.3347,1.3276,-1.393;-1.3376,.4668,-2.1704;2.7278,-2.48,.0821;2.4747,-2.0308,-.7538;1.886,-2.7489,.465; 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 1058.7927377394 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 2.236e-02 Time for diagonalization 0.019 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.026 sec Total time needed 0.046 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:-.8912,-1.3062,.6469;-.1516,-.2159,1.1692;-.746,-1.3211,-.7647;-.32,-2.4959,1.136;-2.2566,-1.1333,1.0527;-2.8297,-1.83,.7188;2.3106,.1105,1.749;-1.1241,3.0879,.7053;2.2619,-.155,-1.7891;.2275,2.2409,-.2822;-.3807,1.9849,-1.0134;2.8349,1.3138,-1.0078;3.0412,.8841,-.1528;.2076,1.464,.2949;1.9794,1.7477,-.8427;-1.937,3.3739,1.1627;-2.273,4.0903,.6146;3.1786,-.0908,1.3858;3.0602,-.9756,.9772;1.9383,-1.0212,-2.1253;1.0057,-1.035,-1.8822;-3.3854,1.2351,.016;-3.0339,.4159,.4127;-2.9494,1.9575,.5076;-1.6415,1.3769,-2.0911;-2.3347,1.3276,-1.393;-1.3376,.4668,-2.1704;2.7278,-2.48,.0821;2.4747,-2.0308,-.7538;1.886,-2.7489,.465; 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 2144 GEPOL Volume 1372.0779 GEPOL Surface-area 990.3839 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.3s) Overall time for CPCM initialization 0.3s -1010.15009400 1058.79273774 -2068.94283174 -3526.08614489 1457.14331315 -0.12544033 -2014.08678505 1003.93669105 2.00618904 60.999983955016 60.999983955016 121.999967910033 -64.217029016002 -5.521864126497 -69.738893142499 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 -681.5342 -681.4601 -681.2998 -530.2122 -530.0792 -530.0121 -530.0106 -529.9743 -529.9128 -529.7903 -529.7797 -529.7787 -191.7137 -35.3371 -34.1102 -33.9617 -30.4077 -30.2791 -29.9925 -29.9611 -29.8693 -29.8004 -29.6491 -29.4128 -29.3801 -17.1300 -15.9141 -15.8827 -15.8331 -15.7952 -15.7307 -15.6247 -15.6013 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0.452027 0.457217 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 4.3242 9.4181 9.4225 9.4152 8.7513 0.5304 0.5485 0.5474 0.5503 8.9163 0.5441 8.9397 0.5541 0.5361 0.5522 8.9057 0.5412 8.9162 0.5477 8.9308 0.5478 8.9469 0.5347 0.5558 8.9183 0.5477 0.5461 8.9199 0.5480 0.5428 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 0.6758 -0.4181 -0.4225 -0.4152 -0.7513 0.4696 0.4515 0.4526 0.4497 -0.9163 0.4559 -0.9397 0.4459 0.4639 0.4478 -0.9057 0.4588 -0.9162 0.4523 -0.9308 0.4522 -0.9469 0.4653 0.4442 -0.9183 0.4523 0.4539 -0.9199 0.4520 0.4572 3.6949 0.9860 0.9851 0.9810 1.8805 0.7578 0.7888 0.8182 0.8286 1.6658 0.8207 1.6008 0.8278 0.7973 0.8211 1.6294 0.7736 1.6196 0.8234 1.6074 0.8027 1.5953 0.8054 0.8283 1.6248 0.8253 0.7910 1.6220 0.8239 0.7910 3.6949 0.9860 0.9851 0.9810 1.8805 0.7578 0.7888 0.8182 0.8286 1.6658 0.8207 1.6008 0.8278 0.7973 0.8211 1.6294 0.7736 1.6196 0.8234 1.6074 0.8027 1.5953 0.8054 0.8283 1.6248 0.8253 0.7910 1.6220 0.8239 0.7910 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.8484 0.8559 0.9092 0.9771 0.7477 0.1183 0.7697 0.1276 0.6889 0.1654 0.6634 0.6584 0.7077 0.1161 0.1614 0.6840 0.7041 0.1442 0.7759 0.1373 0.6696 0.1542 0.7412 0.1568 0.6820 0.6912 0.1648 0.6600 0.7602 0.6675 0.7519 0 1 0 2 0 3 0 4 4 5 4 22 6 17 7 9 7 15 8 11 8 19 9 10 9 13 9 14 10 24 11 12 11 14 12 17 15 16 15 23 17 18 18 27 19 20 19 28 21 22 21 23 21 25 24 25 24 26 27 28 27 29 -0.012779649 -1010.056982927485 3.87792 -5.90771 -2.02979 13.28248 -12.90528 0.37720 -5.48212 5.55764 0.07552 2.06593 5.25117 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:-.8947,-1.3082,.6449;-.1476,-.2238,1.1565;-.7626,-1.3255,-.7692;-.3246,-2.4998,1.1302;-2.2563,-1.1322,1.0611;-2.829,-1.8296,.7284;2.3172,.1115,1.7507;-1.1296,3.0864,.7149;2.2729,-.1635,-1.791;.222,2.2495,-.2917;-.3845,1.9922,-1.0241;2.8334,1.309,-1.0084;3.04,.8806,-.1528;.2069,1.4718,.2838;1.9784,1.7446,-.8464;-1.9433,3.3682,1.1726;-2.2791,4.0893,.6319;3.1849,-.0894,1.3872;3.068,-.9749,.9797;1.9517,-1.0312,-2.1263;1.0173,-1.046,-1.8912;-3.3859,1.2369,.0167;-3.0351,.4184,.4147;-2.9508,1.9594,.5096;-1.6457,1.386,-2.0968;-2.3376,1.3346,-1.3983;-1.3365,.4783,-2.1793;2.7275,-2.4782,.0912;2.478,-2.0326,-.7476;1.8865,-2.7435,.4771; 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 1057.9039855072 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 2.231e-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 0.016 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:-.8947,-1.3082,.6449;-.1476,-.2238,1.1565;-.7626,-1.3255,-.7692;-.3246,-2.4998,1.1302;-2.2563,-1.1322,1.0611;-2.829,-1.8296,.7284;2.3172,.1115,1.7507;-1.1296,3.0864,.7149;2.2729,-.1635,-1.791;.222,2.2495,-.2917;-.3845,1.9922,-1.0241;2.8334,1.309,-1.0084;3.04,.8806,-.1528;.2069,1.4718,.2838;1.9784,1.7446,-.8464;-1.9433,3.3682,1.1726;-2.2791,4.0893,.6319;3.1849,-.0894,1.3872;3.068,-.9749,.9797;1.9517,-1.0312,-2.1263;1.0173,-1.046,-1.8912;-3.3859,1.2369,.0167;-3.0351,.4184,.4147;-2.9508,1.9594,.5096;-1.6457,1.386,-2.0968;-2.3376,1.3346,-1.3983;-1.3365,.4783,-2.1793;2.7275,-2.4782,.0912;2.478,-2.0326,-.7476;1.8865,-2.7435,.4771; 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 2146 GEPOL Volume 1373.0844 GEPOL Surface-area 991.6168 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.3s) Overall time for CPCM initialization 0.3s -1010.14979808 1057.90398551 -2068.05378359 -3524.32211476 1456.26833117 -0.12546003 -2014.09600944 1003.94621135 2.00617920 60.999997815969 60.999997815969 121.999995631937 -64.218439432434 -5.521815101259 -69.740254533693 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 -681.5292 -681.4342 -681.2854 -530.2119 -530.0811 -530.0123 -530.0045 -529.9720 -529.9210 -529.7922 -529.7742 -529.7703 -191.6834 -35.3346 -34.1057 -33.9435 -30.4093 -30.2822 -30.0026 -29.9590 -29.8720 -29.7997 -29.6482 -29.4131 -29.3809 -17.1150 -15.9136 -15.8868 -15.8401 -15.8068 -15.7376 -15.6346 -15.6073 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48.6558 48.6709 48.7240 48.7813 48.8494 48.9477 49.0006 49.0784 49.1287 49.2358 49.3230 49.3698 49.3939 49.4888 49.5904 49.6483 49.8743 49.9988 50.3004 50.5712 51.4851 51.7962 52.5601 52.7162 53.5715 54.1504 54.3691 54.6722 55.0209 55.6751 56.2906 57.4064 64.1292 65.5524 67.0248 67.4059 67.7319 67.8525 68.3947 68.8767 69.2302 69.8250 70.3503 70.4261 72.1207 73.3272 73.6897 73.8118 74.2663 74.4065 74.6242 75.0156 75.1165 75.3963 84.2478 87.3387 89.2523 89.3659 270.9809 687.5594 688.5711 692.5768 693.2842 693.5356 694.1175 695.1627 696.3906 696.6265 890.0002 890.9452 898.9771 -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 0.673044 -0.415162 -0.424297 -0.415531 -0.751407 0.469363 0.451544 0.452551 0.450158 -0.916192 0.455980 -0.939383 0.446039 0.463452 0.447425 -0.905069 0.459160 -0.916368 0.452483 -0.929904 0.452029 -0.947297 0.464937 0.444333 -0.917859 0.452417 0.454114 -0.920150 0.452245 0.457343 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 9.4152 9.4243 9.4155 8.7514 0.5306 0.5485 0.5474 0.5498 8.9162 0.5440 8.9394 0.5540 0.5365 0.5526 8.9051 0.5408 8.9164 0.5475 8.9299 0.5480 8.9473 0.5351 0.5557 8.9179 0.5476 0.5459 8.9201 0.5478 0.5427 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 -0.4152 -0.4243 -0.4155 -0.7514 0.4694 0.4515 0.4526 0.4502 -0.9162 0.4560 -0.9394 0.4460 0.4635 0.4474 -0.9051 0.4592 -0.9164 0.4525 -0.9299 0.4520 -0.9473 0.4649 0.4443 -0.9179 0.4524 0.4541 -0.9201 0.4522 0.4573 3.6992 0.9895 0.9818 0.9804 1.8803 0.7580 0.7886 0.8182 0.8281 1.6652 0.8207 1.6008 0.8278 0.7973 0.8214 1.6305 0.7733 1.6195 0.8233 1.6085 0.8022 1.5946 0.8056 0.8282 1.6254 0.8252 0.7907 1.6217 0.8238 0.7910 3.6992 0.9895 0.9818 0.9804 1.8803 0.7580 0.7886 0.8182 0.8281 1.6652 0.8207 1.6008 0.8278 0.7973 0.8214 1.6305 0.7733 1.6195 0.8233 1.6085 0.8022 1.5946 0.8056 0.8282 1.6254 0.8252 0.7907 1.6217 0.8238 0.7910 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.8544 0.8558 0.9083 0.9771 0.7481 0.1178 0.7699 0.1268 0.6897 0.1653 0.6631 0.6581 0.7093 0.1157 0.1618 0.6834 0.7048 0.1446 0.7756 0.1381 0.6690 0.1547 0.7429 0.1570 0.6828 0.6905 0.1640 0.6605 0.7603 0.6671 0.7515 0 1 0 2 0 3 0 4 4 5 4 22 6 17 7 9 7 15 8 11 8 19 9 10 9 13 9 14 10 24 11 12 11 14 12 17 15 16 15 23 17 18 18 27 19 20 19 28 21 22 21 23 21 25 24 25 24 26 27 28 27 29 -0.012746233 -1010.057000014029 3.93150 -5.93506 -2.00355 13.32708 -12.92034 0.40674 -5.43413 5.51028 0.07615 2.04584 5.20012 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:-.8947,-1.3082,.6449;-.1476,-.2238,1.1565;-.7626,-1.3255,-.7692;-.3246,-2.4998,1.1302;-2.2563,-1.1322,1.0611;-2.829,-1.8296,.7284;2.3172,.1115,1.7507;-1.1296,3.0864,.7149;2.2729,-.1635,-1.791;.222,2.2495,-.2917;-.3845,1.9922,-1.0241;2.8334,1.309,-1.0084;3.04,.8806,-.1528;.2069,1.4718,.2838;1.9784,1.7446,-.8464;-1.9433,3.3682,1.1726;-2.2791,4.0893,.6319;3.1849,-.0894,1.3872;3.068,-.9749,.9797;1.9517,-1.0312,-2.1263;1.0173,-1.046,-1.8912;-3.3859,1.2369,.0167;-3.0351,.4184,.4147;-2.9508,1.9594,.5096;-1.6457,1.386,-2.0968;-2.3376,1.3346,-1.3983;-1.3365,.4783,-2.1793;2.7275,-2.4782,.0912;2.478,-2.0326,-.7476;1.8865,-2.7435,.4771; 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 1057.9039855072 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 2.231e-02 Time for diagonalization 0.033 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.022 sec Total time needed 0.056 sec -1 1 pbeh-3c DEFGRID2 loosescf smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 cpcm smd true smdsolvent "WATER" 211.8008096 AuxInfo=1/0/N:1,2,3,4,5;18;16;20;10;12;22;25;28/E:(2,3,4);;;;;;;;/CRV:1.4;;;;;;;;/rA:30nB4FFFOHHHHOHOHHHOHOHOHOHHOHHOHH/rB:s1;s1;s1;s1;s5;;;;;s10;;s12;s10;s12;s8;s16;s7;s18;s9;s20;;s22;s22;;s25;s25;;s28;s28;/rC:-.8947,-1.3082,.6449;-.1476,-.2238,1.1565;-.7626,-1.3255,-.7692;-.3246,-2.4998,1.1302;-2.2563,-1.1322,1.0611;-2.829,-1.8296,.7284;2.3172,.1115,1.7507;-1.1296,3.0864,.7149;2.2729,-.1635,-1.791;.222,2.2495,-.2917;-.3845,1.9922,-1.0241;2.8334,1.309,-1.0084;3.04,.8806,-.1528;.2069,1.4718,.2838;1.9784,1.7446,-.8464;-1.9433,3.3682,1.1726;-2.2791,4.0893,.6319;3.1849,-.0894,1.3872;3.068,-.9749,.9797;1.9517,-1.0312,-2.1263;1.0173,-1.046,-1.8912;-3.3859,1.2369,.0167;-3.0351,.4184,.4147;-2.9508,1.9594,.5096;-1.6457,1.386,-2.0968;-2.3376,1.3346,-1.3983;-1.3365,.4783,-2.1793;2.7275,-2.4782,.0912;2.478,-2.0326,-.7476;1.8865,-2.7435,.4771; 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 2146 GEPOL Volume 1373.0844 GEPOL Surface-area 991.6168 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.3s -1010.14978920 1057.90398551 -2068.05377471 -3524.32190078 1456.26812607 -0.12546217 -2014.09542693 1003.94563773 2.00617977 60.999997825370 60.999997825370 121.999995650740 -64.218425839267 -5.521815734547 -69.740241573813 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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-15.5876 -15.4971 -14.9081 -14.7727 -13.1634 -13.0326 -12.6726 -12.6289 -12.4904 -12.4304 -12.3340 -12.1840 -12.1423 -12.1032 -11.9589 -11.8006 -11.6585 -11.2906 -10.7663 -10.0695 -9.9712 -9.9316 -9.9014 -9.8869 -9.8264 -9.7360 -9.6621 -9.6375 2.7002 3.8441 4.2839 4.5928 4.9753 5.7355 6.1749 6.4893 6.8602 7.7444 7.9856 8.2467 8.4444 8.7838 9.0082 9.0814 9.2916 9.5482 9.6284 10.1735 10.5985 13.0141 13.6074 14.0817 15.2665 22.2406 22.4916 23.1839 23.6757 23.7419 23.9957 24.3344 24.8054 25.1604 25.3172 25.4770 25.7933 25.9261 26.1031 26.1958 26.6427 27.2960 27.3304 27.4784 27.8265 27.9001 28.2403 28.5001 28.8480 28.9412 29.2573 29.6891 30.1423 30.6934 30.7692 30.8301 31.2885 31.6087 31.8326 31.9734 32.2734 32.3771 32.5886 32.8690 33.2000 33.3176 33.5420 33.8233 34.0589 34.5683 34.8508 34.9992 35.6136 36.5002 37.0801 37.4945 37.8814 38.8282 39.2761 39.6316 40.0435 40.2001 40.8154 41.9322 42.6019 44.2016 45.3452 46.5317 46.8871 47.5424 47.9203 48.0821 48.1932 48.2704 48.3308 48.4658 48.5233 48.6559 48.6706 48.7230 48.7817 48.8492 48.9479 48.9999 49.0778 49.1279 49.2354 49.3227 49.3696 49.3932 49.4885 49.5902 49.6481 49.8736 49.9985 50.3001 50.5712 51.4859 51.7965 52.5601 52.7159 53.5713 54.1503 54.3687 54.6720 55.0205 55.6755 56.2903 57.4068 64.1288 65.5517 67.0245 67.4054 67.7309 67.8519 68.3939 68.8767 69.2296 69.8257 70.3502 70.4257 72.1202 73.3260 73.6892 73.8113 74.2659 74.4059 74.6241 75.0155 75.1164 75.3968 84.2475 87.3392 89.2519 89.3649 270.9780 687.5581 688.5687 692.5720 693.2862 693.5369 694.1145 695.1646 696.3895 696.6256 890.0040 890.9470 898.9807 -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 0.672870 -0.415203 -0.424128 -0.415522 -0.751349 0.469344 0.451542 0.452574 0.450157 -0.916093 0.455962 -0.939431 0.446053 0.463417 0.447434 -0.905161 0.459212 -0.916356 0.452488 -0.929878 0.452010 -0.947296 0.464934 0.444341 -0.917929 0.452440 0.454144 -0.920221 0.452269 0.457377 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 4.3271 9.4152 9.4241 9.4155 8.7513 0.5307 0.5485 0.5474 0.5498 8.9161 0.5440 8.9394 0.5539 0.5366 0.5526 8.9052 0.5408 8.9164 0.5475 8.9299 0.5480 8.9473 0.5351 0.5557 8.9179 0.5476 0.5459 8.9202 0.5477 0.5426 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 0.6729 -0.4152 -0.4241 -0.4155 -0.7513 0.4693 0.4515 0.4526 0.4502 -0.9161 0.4560 -0.9394 0.4461 0.4634 0.4474 -0.9052 0.4592 -0.9164 0.4525 -0.9299 0.4520 -0.9473 0.4649 0.4443 -0.9179 0.4524 0.4541 -0.9202 0.4523 0.4574 3.6994 0.9894 0.9821 0.9804 1.8804 0.7580 0.7886 0.8182 0.8281 1.6653 0.8207 1.6008 0.8277 0.7973 0.8214 1.6304 0.7733 1.6195 0.8233 1.6085 0.8022 1.5946 0.8056 0.8282 1.6253 0.8252 0.7907 1.6217 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