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 30 B F F F O H 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 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;19;17;21;11;13;23;26;29/E:(2,3,4);;;;;;;;/CRV:1.4,5.3;;;;;;;;/rA:31nB4FFFO3HHHHHOHOHHHOHOHOHOHHOHHOHH/rB:s1;s1;s1;s1;s5;s5;;;;;s11;;s13;s11;s13;s9;s17;s8;s19;s10;s21;;s23;s23;;s26;s26;;s29;s29;/rC:.0828,-1.6455,.1737;1.0281,-2.6555,.2679;-1.163,-2.1002,.633;.475,-.5512,.9394;-.075,-1.2732,-1.264;-.6096,-.3617,-1.4698;.8025,-1.2238,-1.8045;-2.3827,-.6574,1.3922;3.567,-.9911,.0109;-.3473,2.4325,.7008;2.0717,-1.0725,-2.5826;2.7124,-.7507,-1.8939;-1.2125,.8293,-1.7998;-2.1611,.8121,-1.5152;1.9408,-.3237,-3.1751;-.7713,1.5156,-1.2448;3.6786,-.2806,-.6292;3.2794,.5073,-.1939;-2.8887,.1406,1.5961;-3.5109,-.1241,2.2825;.0881,2.562,-.1798;-.0168,3.4966,-.3872;-1.0052,2.0916,2.2194;-1.6775,1.4009,2.0561;-.2857,1.6278,2.6601;-3.7612,.727,-.9568;-3.5753,.5268,-.0181;-4.1038,-.0973,-1.3167;2.6439,1.8815,.651;1.7741,2.1447,.2882;2.4325,1.5108,1.5139; Method DFT(GTOs) Exchange PBE PBE kappa parameter XKappa 1.024500 XMuePBE 0.123457 Correlation PBE PBE beta parameter CBetaPBE 0.030000 LDAOpt PW91-LDA PostSCFGGA off Hybrid DFT is turned on ScalHFX 0.420000 ScalDFX 0.580000 ScalDFC 1.000000 ScalLDAC 1.000000 Perturbative correction 0.000000 Density functional embedding theory OFF RI-approximation to the Coulomb term is turned on functions 835 RIJ-ON(X) (HFX calculated with O(N)) on functions 835 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 122 Dim 231 ENuc 1081.8438662721 Eh CNVDIIS on DIISMaxIt 12 DIISStart 0.200000 DIISMaxEq 5 DIISBfac 1.050 DIISMaxC 10.000 CNVTRAH auto Auto Start mean grad. ratio tolernc. 1.125000 Auto Start start iteration 1 Auto Start num. interpolation iter. 10 iterations 16 iterations Maxiter - #DIIS iter Number of Davidson start vectors 2 Converg. threshold I (grad. norm) 1.000e-04 Converg. threshold II (energy diff.) 1.000e-05 Micro threshold 0.100 Minimum threshold for Micro iter. 0.010 NR start threshold (gradient norm) 0.001 Initial trust radius 0.400 Minimum AH scaling param. (alpha) 1.000 Maximum AH scaling param. (alpha) 1000.000 Orbital update algorithm Taylor David. guess on Maximum white noise 0.010 Quad. conv. algorithm NR COSX micro iterations for RIJONX calc off CNVSOSCF off CNVShift on LevelShift 0.2500 ShiftErr 0.0010 CNVZerner off CNVDamp on DampFac 0.7000 DampMax 0.9800 DampMin 0.0000 DampErr 0.1000 CNVRico off MaxIter 125 SCFMode Direct Integral package SHARK and LIBINT hybrid scheme DirectResetFreq 20 Thresh 1.000e-09 Eh TCut 1.000e-10 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-05 Eh 1-El. energy change 1.000e-02 Eh TolErr 5.000e-04 Smallest eigenvalue 1.841e-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 0.016 sec Total time needed 0.044 sec 0 1 pbeh-3c DEFGRID2 loosescf smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 cpcm smd true smdsolvent "WATER" 211.8008096 AuxInfo=1/0/N:1,2,3,4,5;19;17;21;11;13;23;26;29/E:(2,3,4);;;;;;;;/CRV:1.4,5.3;;;;;;;;/rA:31nB4FFFO3HHHHHOHOHHHOHOHOHOHHOHHOHH/rB:s1;s1;s1;s1;s5;s5;;;;;s11;;s13;s11;s13;s9;s17;s8;s19;s10;s21;;s23;s23;;s26;s26;;s29;s29;/rC:.0828,-1.6455,.1737;1.0281,-2.6555,.2679;-1.163,-2.1002,.633;.475,-.5512,.9394;-.075,-1.2732,-1.264;-.6096,-.3617,-1.4698;.8025,-1.2238,-1.8045;-2.3827,-.6574,1.3922;3.567,-.9911,.0109;-.3473,2.4325,.7008;2.0717,-1.0725,-2.5826;2.7124,-.7507,-1.8939;-1.2125,.8293,-1.7998;-2.1611,.8121,-1.5152;1.9408,-.3237,-3.1751;-.7713,1.5156,-1.2448;3.6786,-.2806,-.6292;3.2794,.5073,-.1939;-2.8887,.1406,1.5961;-3.5109,-.1241,2.2825;.0881,2.562,-.1798;-.0168,3.4966,-.3872;-1.0052,2.0916,2.2194;-1.6775,1.4009,2.0561;-.2857,1.6278,2.6601;-3.7612,.727,-.9568;-3.5753,.5268,-.0181;-4.1038,-.0973,-1.3167;2.6439,1.8815,.651;1.7741,2.1447,.2882;2.4325,1.5108,1.5139; 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 2195 GEPOL Volume 1382.9404 GEPOL Surface-area 1041.1697 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.4s) Overall time for CPCM initialization 0.5s -1010.60377828 1081.84386627 -2092.44764455 -3556.67029818 1464.22265363 -0.08792017 -2014.94305626 1004.33927798 2.00623743 60.999985899244 60.999985899244 121.999971798488 -64.266427595782 -5.531033064586 -69.797460660367 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -681.7168 -681.5638 -681.5384 -530.8904 -530.8599 -530.4850 -530.4192 -530.3088 -530.2778 -530.2469 -530.1730 -530.1603 -192.1643 -35.6509 -34.3642 -34.2726 -31.2579 -30.8599 -30.5983 -30.5207 -30.3052 -30.1286 -29.9791 -29.8817 -29.7153 -17.6188 -17.0735 -16.5281 -16.3012 -16.2420 -16.1953 -16.0640 -15.9976 -15.9717 -15.9038 -15.8630 -15.2496 -14.9767 -13.5635 -13.2492 -13.0702 -13.0244 -12.9147 -12.7710 -12.4728 -12.3100 -12.2743 -12.1859 -12.0432 -11.8953 -11.6721 -11.4977 -11.2050 -10.5348 -10.3287 -10.2810 -10.2029 -10.1707 -10.1171 -10.0518 -9.9992 2.6710 3.4719 3.9473 4.4128 4.9140 5.1215 5.8030 5.9558 6.5126 7.0662 7.4390 7.6957 7.7871 8.2452 8.4151 8.8101 8.9356 9.2998 9.8084 9.8706 10.4901 10.6793 11.6639 12.9438 14.2754 15.0683 21.9288 22.0860 22.6420 22.7665 23.3730 23.5984 24.0695 24.1426 24.3359 24.5409 24.8211 25.2269 25.5147 25.7351 25.9165 26.2822 26.7617 26.8740 26.9682 27.1129 27.7280 28.0494 28.1028 28.8519 29.0702 29.6964 29.9281 30.1928 30.2643 30.8046 30.8948 31.1416 31.5299 31.9452 32.1044 32.1715 32.4029 32.5736 32.7261 32.9430 32.9891 33.3353 33.6035 33.7246 33.8177 34.1227 34.5280 34.6919 34.9053 35.4321 35.8766 36.2324 36.4028 36.6891 37.0546 37.4252 38.1975 38.4312 38.9216 41.0042 42.0662 42.7913 45.0194 46.1348 46.1643 46.6641 47.6446 47.7012 47.8532 47.9626 48.0202 48.0747 48.1064 48.1489 48.2266 48.2427 48.3167 48.4291 48.5531 48.6087 48.6324 48.6651 48.7056 48.7920 48.9874 49.0724 49.0956 49.1919 49.2608 49.4100 50.2734 51.3327 51.3789 51.8627 52.1905 52.7729 53.1147 53.2544 53.7488 54.1131 54.4211 55.1203 55.9352 56.9890 60.8587 66.4529 66.9314 67.0582 67.5533 68.3386 68.4082 69.1293 69.2333 69.4851 69.7559 70.2776 72.0917 72.9843 73.6619 74.1247 74.2759 75.2040 75.2473 75.5328 76.1001 77.1916 81.2549 83.0257 88.0453 88.9541 89.2199 270.3488 687.1991 688.4981 690.6901 692.4094 694.1732 694.8181 696.0462 697.0124 699.3181 890.6311 891.4516 899.3547 -0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 B F F F O H H H H H O H O H H H O H O H O H O H H O H H O H H 0.702226 -0.394290 -0.406388 -0.402471 -0.823751 0.527483 0.520492 0.482782 0.463480 0.476039 -0.910136 0.477097 -0.946096 0.470185 0.470947 0.475949 -0.912825 0.465554 -0.868256 0.483210 -0.894192 0.473460 -0.904919 0.468314 0.463373 -0.902802 0.467326 0.464088 -0.909798 0.464757 0.459162 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 B F F F O H H H H H O H O H H H O H O H O H O H H O H H O H H 4.2978 9.3943 9.4064 9.4025 8.8238 0.4725 0.4795 0.5172 0.5365 0.5240 8.9101 0.5229 8.9461 0.5298 0.5291 0.5241 8.9128 0.5344 8.8683 0.5168 8.8942 0.5265 8.9049 0.5317 0.5366 8.9028 0.5327 0.5359 8.9098 0.5352 0.5408 5.0000 9.0000 9.0000 9.0000 8.0000 1.0000 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 0.7022 -0.3943 -0.4064 -0.4025 -0.8238 0.5275 0.5205 0.4828 0.4635 0.4760 -0.9101 0.4771 -0.9461 0.4702 0.4709 0.4759 -0.9128 0.4656 -0.8683 0.4832 -0.8942 0.4735 -0.9049 0.4683 0.4634 -0.9028 0.4673 0.4641 -0.9098 0.4648 0.4592 3.6688 1.0038 0.9985 1.0015 1.8034 0.7368 0.7501 0.7733 0.7711 0.7976 1.6570 0.7980 1.6233 0.8089 0.7636 0.7984 1.6381 0.8103 1.7318 0.7522 1.7056 0.7606 1.6472 0.8014 0.7722 1.6503 0.8015 0.7691 1.6372 0.8077 0.7755 3.6688 1.0038 0.9985 1.0015 1.8034 0.7368 0.7501 0.7733 0.7711 0.7976 1.6570 0.7980 1.6233 0.8089 0.7636 0.7984 1.6381 0.8103 1.7318 0.7522 1.7056 0.7606 1.6472 0.8014 0.7722 1.6503 0.8015 0.7691 1.6372 0.8077 0.7755 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9667 0.8965 0.9454 0.7822 0.4504 0.5113 0.2798 0.2338 0.6970 0.7668 0.6211 0.1712 0.6219 0.7621 0.1744 0.6313 0.6445 0.1757 0.1505 0.6524 0.1568 0.7514 0.1234 0.1247 0.7590 0.1321 0.6769 0.7673 0.6760 0.7702 0.6745 0.7712 0 1 0 2 0 3 0 4 4 5 4 6 5 12 6 10 7 18 8 16 9 20 9 22 10 11 10 14 11 16 12 13 12 15 13 25 15 20 16 17 17 28 18 19 18 23 18 26 20 21 20 29 22 23 22 24 25 26 25 27 28 29 28 30 -0.012871982 -1010.513234307931 -2.96267 0.69387 -2.26880 18.00132 -16.13866 1.86266 -3.13555 4.58525 1.44970 3.27393 8.32167 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 30 B F F F O H 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 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;19;17;21;11;13;23;26;29/E:(2,3,4);;;;;;;;/CRV:1.4,5.3;;;;;;;;/rA:31nB4FFFO3HHHHHOHOHHHOHOHOHOHHOHHOHH/rB:s1;s1;s1;s1;s5;s5;;;;;s11;;s13;s11;s13;s9;s17;s8;s19;s10;s21;;s23;s23;;s26;s26;;s29;s29;/rC:.0829,-1.6462,.1734;1.0285,-2.6566,.2662;-1.1631,-2.1015,.6327;.4761,-.5527,.9405;-.075,-1.2725,-1.264;-.6108,-.3617,-1.4707;.8031,-1.2212,-1.8029;-2.3834,-.6571,1.3915;3.5669,-.9933,.0126;-.3477,2.4343,.7014;2.0725,-1.0714,-2.5817;2.7138,-.7508,-1.8928;-1.213,.8302,-1.8002;-2.1617,.8121,-1.5155;1.9426,-.3221,-3.174;-.7726,1.5166,-1.2447;3.6806,-.2827,-.6269;3.2805,.506,-.1924;-2.8886,.1411,1.5968;-3.5104,-.1232,2.2836;.0862,2.563,-.1802;-.0171,3.498,-.3873;-1.0048,2.0904,2.2195;-1.6789,1.4015,2.0561;-.283,1.6235,2.6534;-3.7609,.7274,-.9557;-3.5749,.5266,-.0173;-4.1044,-.0965,-1.3155;2.6413,1.8795,.6466;1.7697,2.1409,.2868;2.4348,1.5169,1.5142; Method DFT(GTOs) Exchange PBE PBE kappa parameter XKappa 1.024500 XMuePBE 0.123457 Correlation PBE PBE beta parameter CBetaPBE 0.030000 LDAOpt PW91-LDA PostSCFGGA off Hybrid DFT is turned on ScalHFX 0.420000 ScalDFX 0.580000 ScalDFC 1.000000 ScalLDAC 1.000000 Perturbative correction 0.000000 Density functional embedding theory OFF RI-approximation to the Coulomb term is turned on functions 835 RIJ-ON(X) (HFX calculated with O(N)) on functions 835 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 122 Dim 231 ENuc 1081.7976757082 Eh CNVDIIS on DIISMaxIt 12 DIISStart 0.200000 DIISMaxEq 5 DIISBfac 1.050 DIISMaxC 10.000 CNVTRAH auto Auto Start mean grad. ratio tolernc. 1.125000 Auto Start start iteration 1 Auto Start num. interpolation iter. 10 iterations 16 iterations Maxiter - #DIIS iter Number of Davidson start vectors 2 Converg. threshold I (grad. norm) 1.000e-04 Converg. threshold II (energy diff.) 1.000e-05 Micro threshold 0.100 Minimum threshold for Micro iter. 0.010 NR start threshold (gradient norm) 0.001 Initial trust radius 0.400 Minimum AH scaling param. (alpha) 1.000 Maximum AH scaling param. (alpha) 1000.000 Orbital update algorithm Taylor David. guess on Maximum white noise 0.010 Quad. conv. algorithm NR COSX micro iterations for RIJONX calc off CNVSOSCF off CNVShift on LevelShift 0.2500 ShiftErr 0.0010 CNVZerner off CNVDamp on DampFac 0.7000 DampMax 0.9800 DampMin 0.0000 DampErr 0.1000 CNVRico off MaxIter 125 SCFMode Direct Integral package SHARK and LIBINT hybrid scheme DirectResetFreq 20 Thresh 1.000e-09 Eh TCut 1.000e-10 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-05 Eh 1-El. energy change 1.000e-02 Eh TolErr 5.000e-04 Smallest eigenvalue 1.845e-02 Time for diagonalization 0.016 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.023 sec Total time needed 0.040 sec 0 1 pbeh-3c DEFGRID2 loosescf smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 cpcm smd true smdsolvent "WATER" 211.8008096 AuxInfo=1/0/N:1,2,3,4,5;19;17;21;11;13;23;26;29/E:(2,3,4);;;;;;;;/CRV:1.4,5.3;;;;;;;;/rA:31nB4FFFO3HHHHHOHOHHHOHOHOHOHHOHHOHH/rB:s1;s1;s1;s1;s5;s5;;;;;s11;;s13;s11;s13;s9;s17;s8;s19;s10;s21;;s23;s23;;s26;s26;;s29;s29;/rC:.0829,-1.6462,.1734;1.0285,-2.6566,.2662;-1.1631,-2.1015,.6327;.4761,-.5527,.9405;-.075,-1.2725,-1.264;-.6108,-.3617,-1.4707;.8031,-1.2212,-1.8029;-2.3834,-.6571,1.3915;3.5669,-.9933,.0126;-.3477,2.4343,.7014;2.0725,-1.0714,-2.5817;2.7138,-.7508,-1.8928;-1.213,.8302,-1.8002;-2.1617,.8121,-1.5155;1.9426,-.3221,-3.174;-.7726,1.5166,-1.2447;3.6806,-.2827,-.6269;3.2805,.506,-.1924;-2.8886,.1411,1.5968;-3.5104,-.1232,2.2836;.0862,2.563,-.1802;-.0171,3.498,-.3873;-1.0048,2.0904,2.2195;-1.6789,1.4015,2.0561;-.283,1.6235,2.6534;-3.7609,.7274,-.9557;-3.5749,.5266,-.0173;-4.1044,-.0965,-1.3155;2.6413,1.8795,.6466;1.7697,2.1409,.2868;2.4348,1.5169,1.5142; 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 2195 GEPOL Volume 1382.9737 GEPOL Surface-area 1041.0345 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.7s) Overall time for CPCM initialization 0.8s -1010.60373539 1081.79767571 -2092.40141110 -3556.57820352 1464.17679242 -0.08798126 -2014.93750172 1004.33376633 2.00624291 60.999984840031 60.999984840031 121.999969680062 -64.265912106176 -5.530991526546 -69.796903632721 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 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-16.0631 -15.9969 -15.9697 -15.9020 -15.8624 -15.2468 -14.9731 -13.5633 -13.2479 -13.0696 -13.0236 -12.9128 -12.7705 -12.4725 -12.3108 -12.2733 -12.1839 -12.0424 -11.8922 -11.6713 -11.4971 -11.2066 -10.5357 -10.3288 -10.2820 -10.2026 -10.1694 -10.1178 -10.0499 -9.9966 2.6700 3.4721 3.9458 4.4132 4.9144 5.1213 5.8028 5.9553 6.5116 7.0648 7.4416 7.6925 7.7877 8.2495 8.4182 8.8069 8.9359 9.2993 9.8130 9.8735 10.4876 10.6732 11.6595 12.9373 14.2694 15.0569 21.9284 22.0855 22.6430 22.7648 23.3773 23.6024 24.0683 24.1394 24.3369 24.5429 24.8196 25.2234 25.5153 25.7328 25.9167 26.2853 26.7620 26.8715 26.9616 27.1108 27.7278 28.0467 28.1029 28.8528 29.0695 29.6961 29.9300 30.1994 30.2696 30.8047 30.8988 31.1456 31.5316 31.9442 32.1060 32.1694 32.4048 32.5718 32.7327 32.9421 32.9852 33.3384 33.6051 33.7207 33.8197 34.1197 34.5290 34.6896 34.9003 35.4436 35.8844 36.2426 36.3949 36.6884 37.0448 37.4215 38.1924 38.4275 38.9141 41.0095 42.0650 42.7942 45.0113 46.1297 46.1520 46.6632 47.6442 47.6983 47.8535 47.9613 48.0207 48.0743 48.1042 48.1527 48.2259 48.2433 48.3187 48.4285 48.5536 48.6103 48.6345 48.6646 48.7059 48.7919 48.9814 49.0697 49.0909 49.1824 49.2551 49.4110 50.2699 51.3266 51.3813 51.8594 52.1898 52.7716 53.1106 53.2503 53.7460 54.1093 54.4222 55.1163 55.9278 56.9837 60.8486 66.4455 66.9204 67.0482 67.5704 68.3405 68.4054 69.1465 69.2239 69.4832 69.7506 70.2621 72.0982 72.9858 73.6729 74.1286 74.2875 75.2186 75.2396 75.5166 76.1102 77.1802 81.2399 83.0128 88.0293 88.9450 89.2025 270.3307 687.1974 688.4978 690.6984 692.4138 694.1813 694.8201 696.0531 697.0175 699.3111 890.6213 891.4438 899.3420 -0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 B F F F O H H H H H O H O H H H O H O H O H O H H O H H O H H 0.702891 -0.394533 -0.406621 -0.402643 -0.823762 0.527461 0.520520 0.482813 0.463408 0.476044 -0.910117 0.477015 -0.946154 0.470190 0.470942 0.475947 -0.912987 0.465621 -0.868198 0.483240 -0.894146 0.473493 -0.904930 0.468294 0.463364 -0.902800 0.467338 0.464089 -0.909814 0.464846 0.459191 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 B F F F O H H H H H O H O H H H O H O H O H O H H O H H O H H 4.2971 9.3945 9.4066 9.4026 8.8238 0.4725 0.4795 0.5172 0.5366 0.5240 8.9101 0.5230 8.9462 0.5298 0.5291 0.5241 8.9130 0.5344 8.8682 0.5168 8.8941 0.5265 8.9049 0.5317 0.5366 8.9028 0.5327 0.5359 8.9098 0.5352 0.5408 5.0000 9.0000 9.0000 9.0000 8.0000 1.0000 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 0.7029 -0.3945 -0.4066 -0.4026 -0.8238 0.5275 0.5205 0.4828 0.4634 0.4760 -0.9101 0.4770 -0.9462 0.4702 0.4709 0.4759 -0.9130 0.4656 -0.8682 0.4832 -0.8941 0.4735 -0.9049 0.4683 0.4634 -0.9028 0.4673 0.4641 -0.9098 0.4648 0.4592 3.6679 1.0035 0.9982 1.0013 1.8035 0.7369 0.7500 0.7733 0.7712 0.7976 1.6570 0.7981 1.6233 0.8088 0.7636 0.7984 1.6379 0.8102 1.7319 0.7522 1.7057 0.7605 1.6472 0.8014 0.7722 1.6503 0.8015 0.7691 1.6372 0.8076 0.7754 3.6679 1.0035 0.9982 1.0013 1.8035 0.7369 0.7500 0.7733 0.7712 0.7976 1.6570 0.7981 1.6233 0.8088 0.7636 0.7984 1.6379 0.8102 1.7319 0.7522 1.7057 0.7605 1.6472 0.8014 0.7722 1.6503 0.8015 0.7691 1.6372 0.8076 0.7754 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9664 0.8962 0.9453 0.7822 0.4504 0.5113 0.2799 0.2338 0.6970 0.7669 0.6210 0.1713 0.6220 0.7621 0.1745 0.6312 0.6445 0.1757 0.1505 0.6521 0.1570 0.7514 0.1235 0.1247 0.7590 0.1324 0.6768 0.7672 0.6760 0.7702 0.6742 0.7712 0 1 0 2 0 3 0 4 4 5 4 6 5 12 6 10 7 18 8 16 9 20 9 22 10 11 10 14 11 16 12 13 12 15 13 25 15 20 16 17 17 28 18 19 18 23 18 26 20 21 20 29 22 23 22 24 25 26 25 27 28 29 28 30 -0.012872852 -1010.513197142235 -2.96451 0.69527 -2.26925 18.01528 -16.14326 1.87202 -3.13220 4.58404 1.45184 3.28052 8.33841 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 30 B F F F O H 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 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;19;17;21;11;13;23;26;29/E:(2,3,4);;;;;;;;/CRV:1.4,5.3;;;;;;;;/rA:31nB4FFFO3HHHHHOHOHHHOHOHOHOHHOHHOHH/rB:s1;s1;s1;s1;s5;s5;;;;;s11;;s13;s11;s13;s9;s17;s8;s19;s10;s21;;s23;s23;;s26;s26;;s29;s29;/rC:.083,-1.6465,.1731;1.0284,-2.6574,.2652;-1.1631,-2.1015,.6328;.4771,-.5534,.9404;-.0755,-1.2721,-1.2641;-.611,-.361,-1.4702;.8026,-1.2205,-1.8029;-2.3832,-.6571,1.3925;3.5687,-.9939,.0135;-.3489,2.4331,.6996;2.073,-1.0707,-2.5807;2.7142,-.7501,-1.8917;-1.2136,.8307,-1.8004;-2.1619,.8131,-1.5147;1.9434,-.3214,-3.173;-.7723,1.5173,-1.2459;3.6811,-.2827,-.6257;3.2802,.5056,-.1907;-2.8889,.141,1.5971;-3.5106,-.1227,2.2842;.0869,2.5635,-.181;-.0178,3.4984,-.3875;-1.0049,2.0893,2.2173;-1.6775,1.3987,2.0547;-.2838,1.6253,2.6553;-3.7611,.7276,-.955;-3.5751,.5276,-.0164;-4.104,-.0968,-1.3141;2.6413,1.8796,.6461;1.7707,2.143,.2847;2.4319,1.5125,1.511; Method DFT(GTOs) Exchange PBE PBE kappa parameter XKappa 1.024500 XMuePBE 0.123457 Correlation PBE PBE beta parameter CBetaPBE 0.030000 LDAOpt PW91-LDA PostSCFGGA off Hybrid DFT is turned on ScalHFX 0.420000 ScalDFX 0.580000 ScalDFC 1.000000 ScalLDAC 1.000000 Perturbative correction 0.000000 Density functional embedding theory OFF RI-approximation to the Coulomb term is turned on functions 835 RIJ-ON(X) (HFX calculated with O(N)) on functions 835 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 122 Dim 231 ENuc 1081.8091131687 Eh CNVDIIS on DIISMaxIt 12 DIISStart 0.200000 DIISMaxEq 5 DIISBfac 1.050 DIISMaxC 10.000 CNVTRAH auto Auto Start mean grad. ratio tolernc. 1.125000 Auto Start start iteration 1 Auto Start num. interpolation iter. 10 iterations 16 iterations Maxiter - #DIIS iter Number of Davidson start vectors 2 Converg. threshold I (grad. norm) 1.000e-04 Converg. threshold II (energy diff.) 1.000e-05 Micro threshold 0.100 Minimum threshold for Micro iter. 0.010 NR start threshold (gradient norm) 0.001 Initial trust radius 0.400 Minimum AH scaling param. (alpha) 1.000 Maximum AH scaling param. (alpha) 1000.000 Orbital update algorithm Taylor David. guess on Maximum white noise 0.010 Quad. conv. algorithm NR COSX micro iterations for RIJONX calc off CNVSOSCF off CNVShift on LevelShift 0.2500 ShiftErr 0.0010 CNVZerner off CNVDamp on DampFac 0.7000 DampMax 0.9800 DampMin 0.0000 DampErr 0.1000 CNVRico off MaxIter 125 SCFMode Direct Integral package SHARK and LIBINT hybrid scheme DirectResetFreq 20 Thresh 1.000e-09 Eh TCut 1.000e-10 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-05 Eh 1-El. energy change 1.000e-02 Eh TolErr 5.000e-04 Smallest eigenvalue 1.845e-02 Time for diagonalization 0.016 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.010 sec Total time needed 0.027 sec 0 1 pbeh-3c DEFGRID2 loosescf smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 cpcm smd true smdsolvent "WATER" 211.8008096 AuxInfo=1/0/N:1,2,3,4,5;19;17;21;11;13;23;26;29/E:(2,3,4);;;;;;;;/CRV:1.4,5.3;;;;;;;;/rA:31nB4FFFO3HHHHHOHOHHHOHOHOHOHHOHHOHH/rB:s1;s1;s1;s1;s5;s5;;;;;s11;;s13;s11;s13;s9;s17;s8;s19;s10;s21;;s23;s23;;s26;s26;;s29;s29;/rC:.083,-1.6465,.1731;1.0284,-2.6574,.2652;-1.1631,-2.1015,.6328;.4771,-.5534,.9404;-.0755,-1.2721,-1.2641;-.611,-.361,-1.4702;.8026,-1.2205,-1.8029;-2.3832,-.6571,1.3925;3.5687,-.9939,.0135;-.3489,2.4331,.6996;2.073,-1.0707,-2.5807;2.7142,-.7501,-1.8917;-1.2136,.8307,-1.8004;-2.1619,.8131,-1.5147;1.9434,-.3214,-3.173;-.7723,1.5173,-1.2459;3.6811,-.2827,-.6257;3.2802,.5056,-.1907;-2.8889,.141,1.5971;-3.5106,-.1227,2.2842;.0869,2.5635,-.181;-.0178,3.4984,-.3875;-1.0049,2.0893,2.2173;-1.6775,1.3987,2.0547;-.2838,1.6253,2.6553;-3.7611,.7276,-.955;-3.5751,.5276,-.0164;-4.104,-.0968,-1.3141;2.6413,1.8796,.6461;1.7707,2.143,.2847;2.4319,1.5125,1.511; 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 2195 GEPOL Volume 1382.9830 GEPOL Surface-area 1041.0007 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.4s) Overall time for CPCM initialization 0.5s -1010.60381378 1081.80911317 -2092.41292694 -3556.59978555 1464.18685860 -0.08799241 -2014.93732440 1004.33351063 2.00624325 60.999986777322 60.999986777322 121.999973554643 -64.265689556783 -5.530994713053 -69.796684269836 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 0.0000 0.0000 0.0000 -681.7186 -681.5649 -681.5401 -530.8946 -530.8615 -530.4845 -530.4216 -530.3090 -530.2787 -530.2464 -530.1735 -530.1608 -192.1710 -35.6463 -34.3618 -34.2705 -31.2589 -30.8626 -30.5981 -30.5177 -30.3051 -30.1282 -29.9772 -29.8796 -29.7125 -17.6186 -17.0728 -16.5336 -16.3015 -16.2391 -16.1927 -16.0643 -15.9973 -15.9710 -15.9049 -15.8609 -15.2471 -14.9735 -13.5632 -13.2494 -13.0695 -13.0240 -12.9138 -12.7709 -12.4730 -12.3104 -12.2739 -12.1846 -12.0429 -11.8937 -11.6708 -11.4983 -11.2073 -10.5361 -10.3294 -10.2810 -10.2032 -10.1703 -10.1172 -10.0508 -9.9975 2.6703 3.4720 3.9465 4.4124 4.9149 5.1209 5.8039 5.9546 6.5105 7.0635 7.4397 7.6937 7.7884 8.2480 8.4196 8.8075 8.9364 9.3008 9.8126 9.8729 10.4851 10.6727 11.6571 12.9330 14.2646 15.0524 21.9264 22.0875 22.6390 22.7639 23.3768 23.6023 24.0699 24.1433 24.3365 24.5410 24.8198 25.2231 25.5144 25.7294 25.9152 26.2814 26.7611 26.8725 26.9626 27.1091 27.7274 28.0473 28.1007 28.8512 29.0686 29.6957 29.9300 30.2007 30.2706 30.8065 30.9005 31.1446 31.5320 31.9450 32.1080 32.1725 32.4064 32.5713 32.7306 32.9443 32.9843 33.3377 33.6037 33.7216 33.8203 34.1208 34.5255 34.6905 34.9010 35.4375 35.8784 36.2334 36.4036 36.6885 37.0469 37.4171 38.1931 38.4288 38.9146 41.0086 42.0623 42.7935 45.0088 46.1251 46.1467 46.6650 47.6443 47.6977 47.8539 47.9624 48.0200 48.0727 48.1041 48.1530 48.2254 48.2426 48.3190 48.4287 48.5520 48.6096 48.6333 48.6653 48.7039 48.7912 48.9804 49.0677 49.0914 49.1801 49.2548 49.4100 50.2691 51.3246 51.3769 51.8577 52.1884 52.7687 53.1117 53.2453 53.7411 54.1078 54.4171 55.1171 55.9247 56.9820 60.8452 66.4462 66.9173 67.0436 67.5692 68.3393 68.4174 69.1420 69.2242 69.4865 69.7476 70.2594 72.0959 72.9827 73.6762 74.1336 74.2885 75.2238 75.2534 75.5135 76.1066 77.1742 81.2317 83.0091 88.0238 88.9399 89.1960 270.3234 687.1981 688.4968 690.6978 692.4144 694.1849 694.8263 696.0557 697.0152 699.3111 890.6154 891.4373 899.3363 -0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 B F F F O H H H H H O H O H H H O H O H O H O H H O H H O H H 0.703201 -0.394668 -0.406748 -0.402718 -0.823691 0.527446 0.520516 0.482823 0.463379 0.476068 -0.910176 0.476999 -0.946129 0.470198 0.470946 0.475924 -0.913076 0.465680 -0.868148 0.483281 -0.894207 0.473498 -0.905013 0.468411 0.463339 -0.902795 0.467345 0.464084 -0.909862 0.464855 0.459235 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 B F F F O H H H H H O H O H H H O H O H O H O H H O H H O H H 4.2968 9.3947 9.4067 9.4027 8.8237 0.4726 0.4795 0.5172 0.5366 0.5239 8.9102 0.5230 8.9461 0.5298 0.5291 0.5241 8.9131 0.5343 8.8681 0.5167 8.8942 0.5265 8.9050 0.5316 0.5367 8.9028 0.5327 0.5359 8.9099 0.5351 0.5408 5.0000 9.0000 9.0000 9.0000 8.0000 1.0000 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 0.7032 -0.3947 -0.4067 -0.4027 -0.8237 0.5274 0.5205 0.4828 0.4634 0.4761 -0.9102 0.4770 -0.9461 0.4702 0.4709 0.4759 -0.9131 0.4657 -0.8681 0.4833 -0.8942 0.4735 -0.9050 0.4684 0.4633 -0.9028 0.4673 0.4641 -0.9099 0.4649 0.4592 3.6675 1.0034 0.9981 1.0013 1.8036 0.7369 0.7500 0.7733 0.7712 0.7975 1.6569 0.7981 1.6233 0.8088 0.7636 0.7985 1.6378 0.8102 1.7320 0.7522 1.7057 0.7605 1.6471 0.8013 0.7722 1.6503 0.8015 0.7691 1.6372 0.8076 0.7754 3.6675 1.0034 0.9981 1.0013 1.8036 0.7369 0.7500 0.7733 0.7712 0.7975 1.6569 0.7981 1.6233 0.8088 0.7636 0.7985 1.6378 0.8102 1.7320 0.7522 1.7057 0.7605 1.6471 0.8013 0.7722 1.6503 0.8015 0.7691 1.6372 0.8076 0.7754 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9662 0.8961 0.9452 0.7822 0.4504 0.5114 0.2799 0.2337 0.6971 0.7669 0.6208 0.1714 0.6219 0.7621 0.1745 0.6312 0.6445 0.1757 0.1505 0.6519 0.1571 0.7513 0.1236 0.1248 0.7590 0.1325 0.6766 0.7672 0.6759 0.7703 0.6741 0.7711 0 1 0 2 0 3 0 4 4 5 4 6 5 12 6 10 7 18 8 16 9 20 9 22 10 11 10 14 11 16 12 13 12 15 13 25 15 20 16 17 17 28 18 19 18 23 18 26 20 21 20 29 22 23 22 24 25 26 25 27 28 29 28 30 -0.012873858 -1010.513268079366 -2.96738 0.69465 -2.27273 18.01831 -16.14696 1.87135 -3.12752 4.58303 1.45551 3.28417 8.34769 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 30 B F F F O H 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 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;19;17;21;11;13;23;26;29/E:(2,3,4);;;;;;;;/CRV:1.4,5.3;;;;;;;;/rA:31nB4FFFO3HHHHHOHOHHHOHOHOHOHHOHHOHH/rB:s1;s1;s1;s1;s5;s5;;;;;s11;;s13;s11;s13;s9;s17;s8;s19;s10;s21;;s23;s23;;s26;s26;;s29;s29;/rC:.0829,-1.6466,.1727;1.0283,-2.6574,.2647;-1.1632,-2.1015,.6321;.4768,-.5536,.9402;-.0756,-1.2717,-1.2643;-.6107,-.3603,-1.4698;.8025,-1.2201,-1.8031;-2.3829,-.657,1.3932;3.5683,-.9941,.0153;-.349,2.4338,.6998;2.0738,-1.0697,-2.5797;2.7152,-.7502,-1.8904;-1.2141,.8308,-1.8007;-2.1625,.8129,-1.5153;1.9446,-.3198,-3.1712;-.7733,1.5173,-1.2457;3.6819,-.2836,-.6243;3.2809,.5053,-.1907;-2.8887,.141,1.5978;-3.5106,-.1228,2.2847;.0862,2.5634,-.1811;-.0176,3.4984,-.3879;-1.0043,2.0885,2.2173;-1.6785,1.3995,2.0538;-.2841,1.6221,2.6543;-3.7611,.7282,-.9542;-3.575,.5277,-.0156;-4.1045,-.096,-1.3135;2.6409,1.8791,.6434;1.7698,2.1412,.2823;2.433,1.5141,1.5096; Method DFT(GTOs) Exchange PBE PBE kappa parameter XKappa 1.024500 XMuePBE 0.123457 Correlation PBE PBE beta parameter CBetaPBE 0.030000 LDAOpt PW91-LDA PostSCFGGA off Hybrid DFT is turned on ScalHFX 0.420000 ScalDFX 0.580000 ScalDFC 1.000000 ScalLDAC 1.000000 Perturbative correction 0.000000 Density functional embedding theory OFF RI-approximation to the Coulomb term is turned on functions 835 RIJ-ON(X) (HFX calculated with O(N)) on functions 835 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 122 Dim 231 ENuc 1081.8758741736 Eh CNVDIIS on DIISMaxIt 12 DIISStart 0.200000 DIISMaxEq 5 DIISBfac 1.050 DIISMaxC 10.000 CNVTRAH auto Auto Start mean grad. ratio tolernc. 1.125000 Auto Start start iteration 1 Auto Start num. interpolation iter. 10 iterations 16 iterations Maxiter - #DIIS iter Number of Davidson start vectors 2 Converg. threshold I (grad. norm) 1.000e-04 Converg. threshold II (energy diff.) 1.000e-05 Micro threshold 0.100 Minimum threshold for Micro iter. 0.010 NR start threshold (gradient norm) 0.001 Initial trust radius 0.400 Minimum AH scaling param. (alpha) 1.000 Maximum AH scaling param. (alpha) 1000.000 Orbital update algorithm Taylor David. guess on Maximum white noise 0.010 Quad. conv. algorithm NR COSX micro iterations for RIJONX calc off CNVSOSCF off CNVShift on LevelShift 0.2500 ShiftErr 0.0010 CNVZerner off CNVDamp on DampFac 0.7000 DampMax 0.9800 DampMin 0.0000 DampErr 0.1000 CNVRico off MaxIter 125 SCFMode Direct Integral package SHARK and LIBINT hybrid scheme DirectResetFreq 20 Thresh 1.000e-09 Eh TCut 1.000e-10 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-05 Eh 1-El. energy change 1.000e-02 Eh TolErr 5.000e-04 Smallest eigenvalue 1.843e-02 Time for diagonalization 0.016 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.013 sec Total time needed 0.030 sec 0 1 pbeh-3c DEFGRID2 loosescf smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 cpcm smd true smdsolvent "WATER" 211.8008096 AuxInfo=1/0/N:1,2,3,4,5;19;17;21;11;13;23;26;29/E:(2,3,4);;;;;;;;/CRV:1.4,5.3;;;;;;;;/rA:31nB4FFFO3HHHHHOHOHHHOHOHOHOHHOHHOHH/rB:s1;s1;s1;s1;s5;s5;;;;;s11;;s13;s11;s13;s9;s17;s8;s19;s10;s21;;s23;s23;;s26;s26;;s29;s29;/rC:.0829,-1.6466,.1727;1.0283,-2.6574,.2647;-1.1632,-2.1015,.6321;.4768,-.5536,.9402;-.0756,-1.2717,-1.2643;-.6107,-.3603,-1.4698;.8025,-1.2201,-1.8031;-2.3829,-.657,1.3932;3.5683,-.9941,.0153;-.349,2.4338,.6998;2.0738,-1.0697,-2.5797;2.7152,-.7502,-1.8904;-1.2141,.8308,-1.8007;-2.1625,.8129,-1.5153;1.9446,-.3198,-3.1712;-.7733,1.5173,-1.2457;3.6819,-.2836,-.6243;3.2809,.5053,-.1907;-2.8887,.141,1.5978;-3.5106,-.1228,2.2847;.0862,2.5634,-.1811;-.0176,3.4984,-.3879;-1.0043,2.0885,2.2173;-1.6785,1.3995,2.0538;-.2841,1.6221,2.6543;-3.7611,.7282,-.9542;-3.575,.5277,-.0156;-4.1045,-.096,-1.3135;2.6409,1.8791,.6434;1.7698,2.1412,.2823;2.433,1.5141,1.5096; 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 2195 GEPOL Volume 1382.8926 GEPOL Surface-area 1040.8439 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.4s) Overall time for CPCM initialization 0.5s -1010.60383051 1081.87587417 -2092.47970469 -3556.73382681 1464.25412212 -0.08796967 -2014.93900027 1004.33516976 2.00624160 60.999986256789 60.999986256789 121.999972513579 -64.265896607348 -5.531040765533 -69.796937372882 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -681.7162 -681.5644 -681.5406 -530.8970 -530.8630 -530.4865 -530.4183 -530.3100 -530.2750 -530.2468 -530.1716 -530.1607 -192.1707 -35.6470 -34.3617 -34.2710 -31.2601 -30.8634 -30.5986 -30.5181 -30.3050 -30.1280 -29.9767 -29.8793 -29.7122 -17.6192 -17.0737 -16.5343 -16.3019 -16.2394 -16.1931 -16.0639 -15.9970 -15.9713 -15.9062 -15.8621 -15.2477 -14.9739 -13.5636 -13.2505 -13.0697 -13.0245 -12.9139 -12.7712 -12.4729 -12.3105 -12.2738 -12.1839 -12.0426 -11.8931 -11.6702 -11.4980 -11.2079 -10.5363 -10.3294 -10.2821 -10.2036 -10.1692 -10.1169 -10.0501 -9.9963 2.6708 3.4724 3.9480 4.4123 4.9149 5.1222 5.8028 5.9549 6.5107 7.0646 7.4415 7.6938 7.7888 8.2496 8.4212 8.8077 8.9377 9.3038 9.8166 9.8735 10.4858 10.6739 11.6584 12.9346 14.2657 15.0555 21.9260 22.0877 22.6401 22.7626 23.3767 23.6022 24.0694 24.1424 24.3350 24.5401 24.8193 25.2210 25.5148 25.7286 25.9153 26.2831 26.7607 26.8713 26.9603 27.1112 27.7287 28.0456 28.1023 28.8525 29.0672 29.6938 29.9302 30.2016 30.2702 30.8082 30.9039 31.1439 31.5320 31.9458 32.1088 32.1740 32.4058 32.5700 32.7348 32.9445 32.9852 33.3389 33.6045 33.7209 33.8207 34.1208 34.5285 34.6875 34.8990 35.4416 35.8801 36.2396 36.4017 36.6894 37.0475 37.4186 38.1924 38.4297 38.9146 41.0083 42.0601 42.7942 45.0119 46.1258 46.1500 46.6660 47.6432 47.6982 47.8540 47.9626 48.0201 48.0724 48.1042 48.1535 48.2264 48.2426 48.3194 48.4290 48.5518 48.6096 48.6330 48.6659 48.7040 48.7916 48.9829 49.0695 49.0911 49.1824 49.2563 49.4105 50.2695 51.3248 51.3771 51.8568 52.1881 52.7703 53.1113 53.2459 53.7418 54.1076 54.4166 55.1142 55.9285 56.9845 60.8492 66.4424 66.9229 67.0468 67.5724 68.3404 68.4155 69.1472 69.2283 69.4889 69.7486 70.2647 72.0947 72.9816 73.6843 74.1405 74.2951 75.2364 75.2586 75.5250 76.1072 77.1746 81.2312 83.0128 88.0282 88.9418 89.2001 270.3279 687.2001 688.4969 690.7018 692.4189 694.1875 694.8282 696.0618 697.0152 699.3118 890.6191 891.4411 899.3411 -0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 B F F F O H H H H H O H O H H H O H O H O H O H H O H H O H H 0.703033 -0.394634 -0.406714 -0.402678 -0.823631 0.527445 0.520517 0.482841 0.463377 0.476120 -0.910178 0.476962 -0.946136 0.470191 0.470923 0.475935 -0.913151 0.465672 -0.868139 0.483331 -0.894235 0.473504 -0.905051 0.468423 0.463331 -0.902804 0.467374 0.464076 -0.909867 0.464927 0.459237 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 B F F F O H H H H H O H O H H H O H O H O H O H H O H H O H H 4.2970 9.3946 9.4067 9.4027 8.8236 0.4726 0.4795 0.5172 0.5366 0.5239 8.9102 0.5230 8.9461 0.5298 0.5291 0.5241 8.9132 0.5343 8.8681 0.5167 8.8942 0.5265 8.9051 0.5316 0.5367 8.9028 0.5326 0.5359 8.9099 0.5351 0.5408 5.0000 9.0000 9.0000 9.0000 8.0000 1.0000 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 0.7030 -0.3946 -0.4067 -0.4027 -0.8236 0.5274 0.5205 0.4828 0.4634 0.4761 -0.9102 0.4770 -0.9461 0.4702 0.4709 0.4759 -0.9132 0.4657 -0.8681 0.4833 -0.8942 0.4735 -0.9051 0.4684 0.4633 -0.9028 0.4674 0.4641 -0.9099 0.4649 0.4592 3.6677 1.0035 0.9981 1.0013 1.8037 0.7369 0.7501 0.7733 0.7712 0.7975 1.6569 0.7982 1.6234 0.8088 0.7636 0.7984 1.6377 0.8102 1.7321 0.7521 1.7057 0.7605 1.6471 0.8013 0.7722 1.6503 0.8014 0.7691 1.6372 0.8076 0.7754 3.6677 1.0035 0.9981 1.0013 1.8037 0.7369 0.7501 0.7733 0.7712 0.7975 1.6569 0.7982 1.6234 0.8088 0.7636 0.7984 1.6377 0.8102 1.7321 0.7521 1.7057 0.7605 1.6471 0.8013 0.7722 1.6503 0.8014 0.7691 1.6372 0.8076 0.7754 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9663 0.8962 0.9452 0.7823 0.4503 0.5115 0.2800 0.2336 0.6971 0.7669 0.6207 0.1714 0.6219 0.7621 0.1746 0.6312 0.6445 0.1758 0.1505 0.6517 0.1573 0.7513 0.1237 0.1247 0.7589 0.1325 0.6764 0.7672 0.6759 0.7703 0.6740 0.7711 0 1 0 2 0 3 0 4 4 5 4 6 5 12 6 10 7 18 8 16 9 20 9 22 10 11 10 14 11 16 12 13 12 15 13 25 15 20 16 17 17 28 18 19 18 23 18 26 20 21 20 29 22 23 22 24 25 26 25 27 28 29 28 30 -0.012875463 -1010.513267145724 -2.96699 0.69219 -2.27480 18.02001 -16.14684 1.87317 -3.12339 4.58033 1.45694 3.28727 8.35558 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 30 B F F F O H 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 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;19;17;21;11;13;23;26;29/E:(2,3,4);;;;;;;;/CRV:1.4,5.3;;;;;;;;/rA:31nB4FFFO3HHHHHOHOHHHOHOHOHOHHOHHOHH/rB:s1;s1;s1;s1;s5;s5;;;;;s11;;s13;s11;s13;s9;s17;s8;s19;s10;s21;;s23;s23;;s26;s26;;s29;s29;/rC:.0825,-1.6466,.1721;1.0278,-2.6575,.2633;-1.1636,-2.1019,.6311;.4766,-.5544,.9404;-.0755,-1.2711,-1.2647;-.6118,-.3605,-1.471;.8032,-1.2184,-1.8023;-2.3844,-.6577,1.3931;3.5694,-.9961,.0171;-.35,2.4331,.6992;2.0753,-1.068,-2.5778;2.7166,-.7495,-1.8881;-1.215,.8311,-1.8008;-2.1631,.814,-1.5139;1.9471,-.3178,-3.1691;-.7731,1.5177,-1.2469;3.6837,-.285,-.6219;3.2806,.5032,-.1889;-2.889,.1408,1.5986;-3.5101,-.1223,2.2864;.0853,2.5637,-.1817;-.0185,3.4988,-.3877;-1.0051,2.0871,2.2163;-1.6779,1.3966,2.0536;-.2825,1.6217,2.6505;-3.7615,.7289,-.953;-3.5753,.5292,-.0143;-4.1047,-.0956,-1.3117;2.6399,1.8775,.6389;1.7684,2.1407,.2795;2.4339,1.5169,1.5074; Method DFT(GTOs) Exchange PBE PBE kappa parameter XKappa 1.024500 XMuePBE 0.123457 Correlation PBE PBE beta parameter CBetaPBE 0.030000 LDAOpt PW91-LDA PostSCFGGA off Hybrid DFT is turned on ScalHFX 0.420000 ScalDFX 0.580000 ScalDFC 1.000000 ScalLDAC 1.000000 Perturbative correction 0.000000 Density functional embedding theory OFF RI-approximation to the Coulomb term is turned on functions 835 RIJ-ON(X) (HFX calculated with O(N)) on functions 835 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 122 Dim 231 ENuc 1081.9492383569 Eh CNVDIIS on DIISMaxIt 12 DIISStart 0.200000 DIISMaxEq 5 DIISBfac 1.050 DIISMaxC 10.000 CNVTRAH auto Auto Start mean grad. ratio tolernc. 1.125000 Auto Start start iteration 1 Auto Start num. interpolation iter. 10 iterations 16 iterations Maxiter - #DIIS iter Number of Davidson start vectors 2 Converg. threshold I (grad. norm) 1.000e-04 Converg. threshold II (energy diff.) 1.000e-05 Micro threshold 0.100 Minimum threshold for Micro iter. 0.010 NR start threshold (gradient norm) 0.001 Initial trust radius 0.400 Minimum AH scaling param. (alpha) 1.000 Maximum AH scaling param. (alpha) 1000.000 Orbital update algorithm Taylor David. guess on Maximum white noise 0.010 Quad. conv. algorithm NR COSX micro iterations for RIJONX calc off CNVSOSCF off CNVShift on LevelShift 0.2500 ShiftErr 0.0010 CNVZerner off CNVDamp on DampFac 0.7000 DampMax 0.9800 DampMin 0.0000 DampErr 0.1000 CNVRico off MaxIter 125 SCFMode Direct Integral package SHARK and LIBINT hybrid scheme DirectResetFreq 20 Thresh 1.000e-09 Eh TCut 1.000e-10 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-05 Eh 1-El. energy change 1.000e-02 Eh TolErr 5.000e-04 Smallest eigenvalue 1.845e-02 Time for diagonalization 0.016 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.010 sec Total time needed 0.027 sec 0 1 pbeh-3c DEFGRID2 loosescf smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 cpcm smd true smdsolvent "WATER" 211.8008096 AuxInfo=1/0/N:1,2,3,4,5;19;17;21;11;13;23;26;29/E:(2,3,4);;;;;;;;/CRV:1.4,5.3;;;;;;;;/rA:31nB4FFFO3HHHHHOHOHHHOHOHOHOHHOHHOHH/rB:s1;s1;s1;s1;s5;s5;;;;;s11;;s13;s11;s13;s9;s17;s8;s19;s10;s21;;s23;s23;;s26;s26;;s29;s29;/rC:.0825,-1.6466,.1721;1.0278,-2.6575,.2633;-1.1636,-2.1019,.6311;.4766,-.5544,.9404;-.0755,-1.2711,-1.2647;-.6118,-.3605,-1.471;.8032,-1.2184,-1.8023;-2.3844,-.6577,1.3931;3.5694,-.9961,.0171;-.35,2.4331,.6992;2.0753,-1.068,-2.5778;2.7166,-.7495,-1.8881;-1.215,.8311,-1.8008;-2.1631,.814,-1.5139;1.9471,-.3178,-3.1691;-.7731,1.5177,-1.2469;3.6837,-.285,-.6219;3.2806,.5032,-.1889;-2.889,.1408,1.5986;-3.5101,-.1223,2.2864;.0853,2.5637,-.1817;-.0185,3.4988,-.3877;-1.0051,2.0871,2.2163;-1.6779,1.3966,2.0536;-.2825,1.6217,2.6505;-3.7615,.7289,-.953;-3.5753,.5292,-.0143;-4.1047,-.0956,-1.3117;2.6399,1.8775,.6389;1.7684,2.1407,.2795;2.4339,1.5169,1.5074; 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 2196 GEPOL Volume 1382.7715 GEPOL Surface-area 1040.6540 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.4s) Overall time for CPCM initialization 0.5s -1010.60383925 1081.94923836 -2092.55307760 -3556.88016870 1464.32709110 -0.08802602 -2014.94005237 1004.33621312 2.00624057 60.999986881376 60.999986881376 121.999973762753 -64.266083920050 -5.531100727832 -69.797184647883 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -681.7176 -681.5630 -681.5400 -530.8957 -530.8641 -530.4857 -530.4176 -530.3086 -530.2741 -530.2480 -530.1662 -530.1622 -192.1688 -35.6473 -34.3618 -34.2709 -31.2595 -30.8647 -30.5987 -30.5179 -30.3048 -30.1282 -29.9760 -29.8780 -29.7107 -17.6190 -17.0742 -16.5356 -16.3022 -16.2390 -16.1929 -16.0634 -15.9962 -15.9717 -15.9086 -15.8620 -15.2478 -14.9739 -13.5640 -13.2499 -13.0695 -13.0245 -12.9138 -12.7717 -12.4726 -12.3110 -12.2736 -12.1827 -12.0426 -11.8920 -11.6691 -11.4977 -11.2078 -10.5371 -10.3288 -10.2810 -10.2028 -10.1685 -10.1172 -10.0489 -9.9960 2.6709 3.4728 3.9483 4.4128 4.9157 5.1226 5.8035 5.9557 6.5107 7.0657 7.4442 7.6927 7.7930 8.2511 8.4255 8.8108 8.9398 9.3080 9.8241 9.8746 10.4877 10.6712 11.6603 12.9359 14.2664 15.0561 21.9237 22.0869 22.6365 22.7593 23.3782 23.6031 24.0712 24.1415 24.3364 24.5415 24.8180 25.2201 25.5156 25.7272 25.9142 26.2827 26.7605 26.8703 26.9574 27.1093 27.7296 28.0460 28.1023 28.8516 29.0680 29.6928 29.9296 30.2063 30.2752 30.8064 30.9079 31.1483 31.5335 31.9461 32.1124 32.1770 32.4076 32.5698 32.7399 32.9454 32.9838 33.3391 33.6059 33.7207 33.8218 34.1194 34.5250 34.6892 34.8996 35.4472 35.8843 36.2393 36.4019 36.6893 37.0431 37.4195 38.1921 38.4332 38.9154 41.0106 42.0670 42.7947 45.0132 46.1316 46.1536 46.6692 47.6418 47.6982 47.8557 47.9615 48.0198 48.0721 48.1040 48.1563 48.2268 48.2430 48.3206 48.4287 48.5532 48.6100 48.6337 48.6658 48.7032 48.7919 48.9845 49.0702 49.0919 49.1842 49.2577 49.4114 50.2684 51.3226 51.3751 51.8579 52.1890 52.7718 53.1096 53.2460 53.7406 54.1071 54.4150 55.1137 55.9267 56.9875 60.8518 66.4399 66.9267 67.0539 67.5883 68.3351 68.4268 69.1581 69.2312 69.4890 69.7512 70.2615 72.1004 72.9794 73.6867 74.1463 74.3043 75.2491 75.2828 75.5366 76.1131 77.1766 81.2333 83.0135 88.0291 88.9461 89.2019 270.3318 687.2010 688.4958 690.7111 692.4266 694.1937 694.8412 696.0786 697.0187 699.3078 890.6214 891.4415 899.3414 0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 B F F F O H H H H H O H O H H H O H O H O H O H H O H H O H H 0.702867 -0.394627 -0.406674 -0.402615 -0.823575 0.527423 0.520542 0.482866 0.463316 0.476118 -0.910235 0.476928 -0.946163 0.470198 0.470897 0.475922 -0.913293 0.465761 -0.868074 0.483380 -0.894222 0.473525 -0.905143 0.468494 0.463281 -0.902798 0.467395 0.464086 -0.909879 0.465010 0.459288 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 B F F F O H H H H H O H O H H H O H O H O H O H H O H H O H H 4.2971 9.3946 9.4067 9.4026 8.8236 0.4726 0.4795 0.5171 0.5367 0.5239 8.9102 0.5231 8.9462 0.5298 0.5291 0.5241 8.9133 0.5342 8.8681 0.5166 8.8942 0.5265 8.9051 0.5315 0.5367 8.9028 0.5326 0.5359 8.9099 0.5350 0.5407 5.0000 9.0000 9.0000 9.0000 8.0000 1.0000 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 0.7029 -0.3946 -0.4067 -0.4026 -0.8236 0.5274 0.5205 0.4829 0.4633 0.4761 -0.9102 0.4769 -0.9462 0.4702 0.4709 0.4759 -0.9133 0.4658 -0.8681 0.4834 -0.8942 0.4735 -0.9051 0.4685 0.4633 -0.9028 0.4674 0.4641 -0.9099 0.4650 0.4593 3.6679 1.0034 0.9981 1.0014 1.8037 0.7370 0.7500 0.7732 0.7713 0.7975 1.6568 0.7982 1.6233 0.8088 0.7636 0.7985 1.6375 0.8101 1.7323 0.7521 1.7057 0.7605 1.6470 0.8012 0.7723 1.6504 0.8014 0.7691 1.6373 0.8075 0.7753 3.6679 1.0034 0.9981 1.0014 1.8037 0.7370 0.7500 0.7732 0.7713 0.7975 1.6568 0.7982 1.6233 0.8088 0.7636 0.7985 1.6375 0.8101 1.7323 0.7521 1.7057 0.7605 1.6470 0.8012 0.7723 1.6504 0.8014 0.7691 1.6373 0.8075 0.7753 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9662 0.8963 0.9453 0.7823 0.4503 0.5115 0.2800 0.2336 0.6971 0.7669 0.6206 0.1715 0.6218 0.7621 0.1747 0.6312 0.6445 0.1758 0.1505 0.6513 0.1575 0.7512 0.1239 0.1247 0.7589 0.1327 0.6762 0.7672 0.6759 0.7702 0.6737 0.7711 0 1 0 2 0 3 0 4 4 5 4 6 5 12 6 10 7 18 8 16 9 20 9 22 10 11 10 14 11 16 12 13 12 15 13 25 15 20 16 17 17 28 18 19 18 23 18 26 20 21 20 29 22 23 22 24 25 26 25 27 28 29 28 30 -0.012877704 -1010.513255755962 -2.96095 0.68840 -2.27255 18.02537 -16.14666 1.87871 -3.11511 4.57714 1.46203 3.29114 8.36540 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 30 B F F F O H 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 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;19;17;21;11;13;23;26;29/E:(2,3,4);;;;;;;;/CRV:1.4,5.3;;;;;;;;/rA:31nB4FFFO3HHHHHOHOHHHOHOHOHOHHOHHOHH/rB:s1;s1;s1;s1;s5;s5;;;;;s11;;s13;s11;s13;s9;s17;s8;s19;s10;s21;;s23;s23;;s26;s26;;s29;s29;/rC:.0825,-1.6467,.172;1.0274,-2.6581,.2625;-1.1637,-2.1016,.6312;.4774,-.5549,.9406;-.0754,-1.2707,-1.2648;-.6118,-.3601,-1.4709;.8036,-1.2177,-1.8018;-2.384,-.6575,1.3938;3.5692,-.9958,.0184;-.3494,2.4329,.6988;2.0756,-1.0676,-2.5774;2.7169,-.7494,-1.8874;-1.2153,.8313,-1.8008;-2.1636,.8129,-1.5149;1.9478,-.3171,-3.1686;-.7746,1.5179,-1.246;3.6842,-.2856,-.6213;3.2823,.5039,-.1891;-2.8891,.1408,1.599;-3.5102,-.1224,2.2868;.0854,2.5637,-.1824;-.0186,3.4989,-.3881;-1.0044,2.0867,2.2155;-1.6789,1.3976,2.0535;-.2828,1.6202,2.6501;-3.7615,.7294,-.9524;-3.5751,.5288,-.0139;-4.1056,-.0945,-1.3115;2.6398,1.8781,.6387;1.7682,2.1399,.2783;2.433,1.5154,1.5061; Method DFT(GTOs) Exchange PBE PBE kappa parameter XKappa 1.024500 XMuePBE 0.123457 Correlation PBE PBE beta parameter CBetaPBE 0.030000 LDAOpt PW91-LDA PostSCFGGA off Hybrid DFT is turned on ScalHFX 0.420000 ScalDFX 0.580000 ScalDFC 1.000000 ScalLDAC 1.000000 Perturbative correction 0.000000 Density functional embedding theory OFF RI-approximation to the Coulomb term is turned on functions 835 RIJ-ON(X) (HFX calculated with O(N)) on functions 835 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 122 Dim 231 ENuc 1081.9443706933 Eh CNVDIIS on DIISMaxIt 12 DIISStart 0.200000 DIISMaxEq 5 DIISBfac 1.050 DIISMaxC 10.000 CNVTRAH auto Auto Start mean grad. ratio tolernc. 1.125000 Auto Start start iteration 1 Auto Start num. interpolation iter. 10 iterations 16 iterations Maxiter - #DIIS iter Number of Davidson start vectors 2 Converg. threshold I (grad. norm) 1.000e-04 Converg. threshold II (energy diff.) 1.000e-05 Micro threshold 0.100 Minimum threshold for Micro iter. 0.010 NR start threshold (gradient norm) 0.001 Initial trust radius 0.400 Minimum AH scaling param. (alpha) 1.000 Maximum AH scaling param. (alpha) 1000.000 Orbital update algorithm Taylor David. guess on Maximum white noise 0.010 Quad. conv. algorithm NR COSX micro iterations for RIJONX calc off CNVSOSCF off CNVShift on LevelShift 0.2500 ShiftErr 0.0010 CNVZerner off CNVDamp on DampFac 0.7000 DampMax 0.9800 DampMin 0.0000 DampErr 0.1000 CNVRico off MaxIter 125 SCFMode Direct Integral package SHARK and LIBINT hybrid scheme DirectResetFreq 20 Thresh 1.000e-09 Eh TCut 1.000e-10 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-05 Eh 1-El. energy change 1.000e-02 Eh TolErr 5.000e-04 Smallest eigenvalue 1.845e-02 Time for diagonalization 0.016 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.011 sec Total time needed 0.028 sec 0 1 pbeh-3c DEFGRID2 loosescf smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 cpcm smd true smdsolvent "WATER" 211.8008096 AuxInfo=1/0/N:1,2,3,4,5;19;17;21;11;13;23;26;29/E:(2,3,4);;;;;;;;/CRV:1.4,5.3;;;;;;;;/rA:31nB4FFFO3HHHHHOHOHHHOHOHOHOHHOHHOHH/rB:s1;s1;s1;s1;s5;s5;;;;;s11;;s13;s11;s13;s9;s17;s8;s19;s10;s21;;s23;s23;;s26;s26;;s29;s29;/rC:.0825,-1.6467,.172;1.0274,-2.6581,.2625;-1.1637,-2.1016,.6312;.4774,-.5549,.9406;-.0754,-1.2707,-1.2648;-.6118,-.3601,-1.4709;.8036,-1.2177,-1.8018;-2.384,-.6575,1.3938;3.5692,-.9958,.0184;-.3494,2.4329,.6988;2.0756,-1.0676,-2.5774;2.7169,-.7494,-1.8874;-1.2153,.8313,-1.8008;-2.1636,.8129,-1.5149;1.9478,-.3171,-3.1686;-.7746,1.5179,-1.246;3.6842,-.2856,-.6213;3.2823,.5039,-.1891;-2.8891,.1408,1.599;-3.5102,-.1224,2.2868;.0854,2.5637,-.1824;-.0186,3.4989,-.3881;-1.0044,2.0867,2.2155;-1.6789,1.3976,2.0535;-.2828,1.6202,2.6501;-3.7615,.7294,-.9524;-3.5751,.5288,-.0139;-4.1056,-.0945,-1.3115;2.6398,1.8781,.6387;1.7682,2.1399,.2783;2.433,1.5154,1.5061; 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 2194 GEPOL Volume 1382.7774 GEPOL Surface-area 1040.5861 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.4s) Overall time for CPCM initialization 0.5s -1010.60384936 1081.94437069 -2092.54822006 -3556.86869707 1464.32047702 -0.08801754 -2014.93907542 1004.33522606 2.00624156 60.999987236979 60.999987236979 121.999974473958 -64.265989189391 -5.531096552107 -69.797085741498 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -681.7173 -681.5628 -681.5401 -530.8956 -530.8639 -530.4856 -530.4143 -530.3093 -530.2764 -530.2475 -530.1701 -530.1611 -192.1692 -35.6469 -34.3617 -34.2707 -31.2594 -30.8651 -30.5988 -30.5170 -30.3051 -30.1277 -29.9756 -29.8783 -29.7105 -17.6185 -17.0744 -16.5360 -16.3031 -16.2379 -16.1918 -16.0637 -15.9966 -15.9717 -15.9087 -15.8615 -15.2476 -14.9737 -13.5638 -13.2508 -13.0691 -13.0243 -12.9139 -12.7719 -12.4727 -12.3103 -12.2736 -12.1831 -12.0424 -11.8921 -11.6692 -11.4978 -11.2078 -10.5370 -10.3283 -10.2817 -10.2025 -10.1690 -10.1171 -10.0494 -9.9951 2.6707 3.4724 3.9491 4.4125 4.9154 5.1230 5.8037 5.9557 6.5107 7.0657 7.4443 7.6936 7.7914 8.2522 8.4246 8.8105 8.9404 9.3075 9.8224 9.8760 10.4879 10.6714 11.6589 12.9353 14.2657 15.0548 21.9229 22.0858 22.6362 22.7593 23.3781 23.6043 24.0697 24.1425 24.3358 24.5408 24.8199 25.2189 25.5157 25.7269 25.9150 26.2828 26.7608 26.8705 26.9577 27.1105 27.7294 28.0455 28.1023 28.8534 29.0661 29.6921 29.9299 30.2066 30.2732 30.8084 30.9076 31.1452 31.5336 31.9452 32.1139 32.1763 32.4079 32.5685 32.7406 32.9455 32.9827 33.3409 33.6064 33.7207 33.8229 34.1210 34.5282 34.6884 34.8984 35.4438 35.8859 36.2419 36.4031 36.6908 37.0462 37.4185 38.1914 38.4326 38.9131 41.0117 42.0682 42.7959 45.0132 46.1319 46.1526 46.6682 47.6414 47.6972 47.8563 47.9617 48.0205 48.0726 48.1033 48.1559 48.2265 48.2428 48.3203 48.4291 48.5526 48.6095 48.6332 48.6663 48.7030 48.7920 48.9835 49.0684 49.0911 49.1834 49.2562 49.4118 50.2688 51.3228 51.3755 51.8581 52.1894 52.7726 53.1083 53.2448 53.7371 54.1058 54.4143 55.1124 55.9249 56.9871 60.8496 66.4399 66.9255 67.0517 67.5837 68.3407 68.4239 69.1552 69.2310 69.4894 69.7512 70.2603 72.1003 72.9797 73.6924 74.1478 74.3037 75.2532 75.2769 75.5333 76.1131 77.1758 81.2340 83.0114 88.0274 88.9460 89.1999 270.3297 687.2013 688.4965 690.7087 692.4288 694.1955 694.8381 696.0746 697.0218 699.3100 890.6209 891.4407 899.3403 -0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 B F F F O H H H H H O H O H H H O H O H O H O H H O H H O H H 0.702905 -0.394656 -0.406659 -0.402613 -0.823598 0.527422 0.520547 0.482870 0.463322 0.476148 -0.910256 0.476930 -0.946185 0.470192 0.470870 0.475942 -0.913313 0.465800 -0.868070 0.483405 -0.894263 0.473532 -0.905172 0.468519 0.463292 -0.902809 0.467419 0.464076 -0.909940 0.465041 0.459302 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 B F F F O H H H H H O H O H H H O H O H O H O H H O H H O H H 4.2971 9.3947 9.4067 9.4026 8.8236 0.4726 0.4795 0.5171 0.5367 0.5239 8.9103 0.5231 8.9462 0.5298 0.5291 0.5241 8.9133 0.5342 8.8681 0.5166 8.8943 0.5265 8.9052 0.5315 0.5367 8.9028 0.5326 0.5359 8.9099 0.5350 0.5407 5.0000 9.0000 9.0000 9.0000 8.0000 1.0000 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 0.7029 -0.3947 -0.4067 -0.4026 -0.8236 0.5274 0.5205 0.4829 0.4633 0.4761 -0.9103 0.4769 -0.9462 0.4702 0.4709 0.4759 -0.9133 0.4658 -0.8681 0.4834 -0.8943 0.4735 -0.9052 0.4685 0.4633 -0.9028 0.4674 0.4641 -0.9099 0.4650 0.4593 3.6679 1.0034 0.9982 1.0014 1.8037 0.7370 0.7500 0.7732 0.7713 0.7974 1.6567 0.7982 1.6233 0.8088 0.7636 0.7984 1.6376 0.8100 1.7323 0.7521 1.7057 0.7605 1.6470 0.8012 0.7723 1.6504 0.8014 0.7691 1.6373 0.8075 0.7753 3.6679 1.0034 0.9982 1.0014 1.8037 0.7370 0.7500 0.7732 0.7713 0.7974 1.6567 0.7982 1.6233 0.8088 0.7636 0.7984 1.6376 0.8100 1.7323 0.7521 1.7057 0.7605 1.6470 0.8012 0.7723 1.6504 0.8014 0.7691 1.6373 0.8075 0.7753 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9662 0.8963 0.9453 0.7823 0.4503 0.5115 0.2800 0.2336 0.6971 0.7669 0.6205 0.1716 0.6217 0.7622 0.1748 0.6312 0.6445 0.1758 0.1506 0.6513 0.1575 0.7512 0.1240 0.1247 0.7589 0.1327 0.6762 0.7672 0.6759 0.7703 0.6737 0.7710 0 1 0 2 0 3 0 4 4 5 4 6 5 12 6 10 7 18 8 16 9 20 9 22 10 11 10 14 11 16 12 13 12 15 13 25 15 20 16 17 17 28 18 19 18 23 18 26 20 21 20 29 22 23 22 24 25 26 25 27 28 29 28 30 -0.012878042 -1010.513263258875 -2.96438 0.68732 -2.27706 18.02551 -16.14854 1.87697 -3.11386 4.57670 1.46284 3.29362 8.37172 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 30 B F F F O H 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 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;19;17;21;11;13;23;26;29/E:(2,3,4);;;;;;;;/CRV:1.4,5.3;;;;;;;;/rA:31nB4FFFO3HHHHHOHOHHHOHOHOHOHHOHHOHH/rB:s1;s1;s1;s1;s5;s5;;;;;s11;;s13;s11;s13;s9;s17;s8;s19;s10;s21;;s23;s23;;s26;s26;;s29;s29;/rC:.0825,-1.6467,.172;1.0274,-2.6581,.2625;-1.1637,-2.1016,.6312;.4774,-.5549,.9406;-.0754,-1.2707,-1.2648;-.6118,-.3601,-1.4709;.8036,-1.2177,-1.8018;-2.384,-.6575,1.3938;3.5692,-.9958,.0184;-.3494,2.4329,.6988;2.0756,-1.0676,-2.5774;2.7169,-.7494,-1.8874;-1.2153,.8313,-1.8008;-2.1636,.8129,-1.5149;1.9478,-.3171,-3.1686;-.7746,1.5179,-1.246;3.6842,-.2856,-.6213;3.2823,.5039,-.1891;-2.8891,.1408,1.599;-3.5102,-.1224,2.2868;.0854,2.5637,-.1824;-.0186,3.4989,-.3881;-1.0044,2.0867,2.2155;-1.6789,1.3976,2.0535;-.2828,1.6202,2.6501;-3.7615,.7294,-.9524;-3.5751,.5288,-.0139;-4.1056,-.0945,-1.3115;2.6398,1.8781,.6387;1.7682,2.1399,.2783;2.433,1.5154,1.5061; Method DFT(GTOs) Exchange PBE PBE kappa parameter XKappa 1.024500 XMuePBE 0.123457 Correlation PBE PBE beta parameter CBetaPBE 0.030000 LDAOpt PW91-LDA PostSCFGGA off Hybrid DFT is turned on ScalHFX 0.420000 ScalDFX 0.580000 ScalDFC 1.000000 ScalLDAC 1.000000 Perturbative correction 0.000000 Density functional embedding theory OFF RI-approximation to the Coulomb term is turned on functions 835 RIJ-ON(X) (HFX calculated with O(N)) on functions 835 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 122 Dim 231 ENuc 1081.9443706933 Eh CNVDIIS on DIISMaxIt 12 DIISStart 0.200000 DIISMaxEq 5 DIISBfac 1.050 DIISMaxC 10.000 CNVTRAH auto Auto Start mean grad. ratio tolernc. 1.125000 Auto Start start iteration 1 Auto Start num. interpolation iter. 10 iterations 16 iterations Maxiter - #DIIS iter Number of Davidson start vectors 2 Converg. threshold I (grad. norm) 1.000e-04 Converg. threshold II (energy diff.) 1.000e-05 Micro threshold 0.100 Minimum threshold for Micro iter. 0.010 NR start threshold (gradient norm) 0.001 Initial trust radius 0.400 Minimum AH scaling param. (alpha) 1.000 Maximum AH scaling param. (alpha) 1000.000 Orbital update algorithm Taylor David. guess on Maximum white noise 0.010 Quad. conv. algorithm NR COSX micro iterations for RIJONX calc off CNVSOSCF off CNVShift on LevelShift 0.2500 ShiftErr 0.0010 CNVZerner off CNVDamp on DampFac 0.7000 DampMax 0.9800 DampMin 0.0000 DampErr 0.1000 CNVRico off MaxIter 125 SCFMode Direct Integral package SHARK and LIBINT hybrid scheme DirectResetFreq 20 Thresh 1.000e-09 Eh TCut 1.000e-10 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-05 Eh 1-El. energy change 1.000e-02 Eh TolErr 5.000e-04 Smallest eigenvalue 1.845e-02 Time for diagonalization 0.016 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.011 sec Total time needed 0.028 sec 0 1 pbeh-3c DEFGRID2 loosescf smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 cpcm smd true smdsolvent "WATER" 211.8008096 AuxInfo=1/0/N:1,2,3,4,5;19;17;21;11;13;23;26;29/E:(2,3,4);;;;;;;;/CRV:1.4,5.3;;;;;;;;/rA:31nB4FFFO3HHHHHOHOHHHOHOHOHOHHOHHOHH/rB:s1;s1;s1;s1;s5;s5;;;;;s11;;s13;s11;s13;s9;s17;s8;s19;s10;s21;;s23;s23;;s26;s26;;s29;s29;/rC:.0825,-1.6467,.172;1.0274,-2.6581,.2625;-1.1637,-2.1016,.6312;.4774,-.5549,.9406;-.0754,-1.2707,-1.2648;-.6118,-.3601,-1.4709;.8036,-1.2177,-1.8018;-2.384,-.6575,1.3938;3.5692,-.9958,.0184;-.3494,2.4329,.6988;2.0756,-1.0676,-2.5774;2.7169,-.7494,-1.8874;-1.2153,.8313,-1.8008;-2.1636,.8129,-1.5149;1.9478,-.3171,-3.1686;-.7746,1.5179,-1.246;3.6842,-.2856,-.6213;3.2823,.5039,-.1891;-2.8891,.1408,1.599;-3.5102,-.1224,2.2868;.0854,2.5637,-.1824;-.0186,3.4989,-.3881;-1.0044,2.0867,2.2155;-1.6789,1.3976,2.0535;-.2828,1.6202,2.6501;-3.7615,.7294,-.9524;-3.5751,.5288,-.0139;-4.1056,-.0945,-1.3115;2.6398,1.8781,.6387;1.7682,2.1399,.2783;2.433,1.5154,1.5061; 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 2194 GEPOL Volume 1382.7774 GEPOL Surface-area 1040.5861 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.4s) Overall time for CPCM initialization 0.5s -1010.60386127 1081.94437069 -2092.54823197 -3556.86876099 1464.32052902 -0.08802126 -2014.93912165 1004.33526038 2.00624154 60.999987253452 60.999987253452 121.999974506905 -64.265964608135 -5.531096618257 -69.797061226392 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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