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 B F F F O H H H H O H O H H 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 4 3 4 4 3 4 4 195.8014096 AuxInfo=1/0/N:1,2,3,4,5;16;18;10;12;20;23;26/E:(2,3,4);;;;;;;/CRV:1.4,5.3;;;;;;;/rA:28nB4FFFO3HHHHOHOHHHOHOHOHHOHHOHH/rB:s1;s1;s1;s1;s5;s5;;;;s10;;s12;s10;s12;s8;s16;s9;s18;;s20;s20;;s23;s23;;s26;s26;/rC:1.8673,-.0284,.5418;2.8719,.6446,1.2199;1.0964,.8959,-.1876;2.3902,-.9797,-.3221;1.0114,-.7313,1.5445;.5618,-.0986,2.2324;.2388,-1.3295,1.1285;-.4774,2.5886,-2.5255;-1.3874,.5207,-2.6544;-.8323,-2.0771,.5964;-1.5545,-1.4146,.4806;-.1726,.7979,3.1542;-.7752,1.3161,2.5579;-.5833,-2.3152,-.3243;.4491,1.4403,3.5141;-.1019,1.7304,-2.7421;.3899,1.4801,-1.9513;-2.0441,-.1987,-2.5355;-1.5093,-1.0072,-2.5237;-1.7657,2.0727,1.4351;-2.1285,1.32,.9206;-1.1405,2.4929,.8358;-.2137,-2.4473,-2.0441;-.171,-3.352,-2.373;.6839,-2.109,-2.1283;-2.6345,-.1266,.0596;-2.469,-.1018,-.9202;-3.5613,-.366,.1638; 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 764 RIJ-ON(X) (HFX calculated with O(N)) on functions 764 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 112 Dim 212 ENuc 938.1588902780 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 1.979e-02 Time for diagonalization 0.013 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.024 sec Total time needed 0.038 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" 195.8014096 AuxInfo=1/0/N:1,2,3,4,5;16;18;10;12;20;23;26/E:(2,3,4);;;;;;;/CRV:1.4,5.3;;;;;;;/rA:28nB4FFFO3HHHHOHOHHHOHOHOHHOHHOHH/rB:s1;s1;s1;s1;s5;s5;;;;s10;;s12;s10;s12;s8;s16;s9;s18;;s20;s20;;s23;s23;;s26;s26;/rC:1.8673,-.0284,.5418;2.8719,.6446,1.2199;1.0964,.8959,-.1876;2.3902,-.9797,-.3221;1.0114,-.7313,1.5445;.5618,-.0986,2.2324;.2388,-1.3295,1.1285;-.4774,2.5886,-2.5255;-1.3874,.5207,-2.6544;-.8323,-2.0771,.5964;-1.5545,-1.4146,.4806;-.1726,.7979,3.1542;-.7752,1.3161,2.5579;-.5833,-2.3152,-.3243;.4491,1.4403,3.5141;-.1019,1.7304,-2.7421;.3899,1.4801,-1.9513;-2.0441,-.1987,-2.5355;-1.5093,-1.0072,-2.5237;-1.7657,2.0727,1.4351;-2.1285,1.32,.9206;-1.1405,2.4929,.8358;-.2137,-2.4473,-2.0441;-.171,-3.352,-2.373;.6839,-2.109,-2.1283;-2.6345,-.1266,.0596;-2.469,-.1018,-.9202;-3.5613,-.366,.1638; 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 2000 GEPOL Volume 1269.7229 GEPOL Surface-area 946.0505 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.3s) Overall time for CPCM initialization 0.4s -934.31353446 938.15889028 -1872.47242473 -3164.36287828 1291.89045355 -0.08099114 -1862.84415014 928.53061568 2.00622803 56.000079180018 56.000079180018 112.000158360036 -59.254260454424 -5.083031681595 -64.337292136019 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 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 -681.7496 -681.6139 -681.5710 -530.9979 -530.8265 -530.5068 -530.4571 -530.4074 -530.3811 -530.2209 -530.0125 -192.2174 -35.6835 -34.3738 -34.3551 -31.3635 -30.8144 -30.5770 -30.4985 -30.4273 -30.0356 -29.9373 -29.7100 -17.6476 -17.1585 -16.4435 -16.3506 -16.2469 -16.2318 -16.1119 -15.9905 -15.8850 -15.8310 -15.2700 -14.9910 -13.6682 -13.4691 -13.0137 -12.9097 -12.7983 -12.7705 -12.5539 -12.3086 -12.1149 -12.0825 -11.9160 -11.6209 -11.5386 -11.3616 -10.5785 -10.4169 -10.2977 -10.2334 -10.1964 -10.0789 -9.9501 2.6707 3.5668 4.1323 4.4330 5.3735 5.6136 6.2134 6.3406 6.4006 6.9912 7.7183 7.8493 8.0854 8.5319 9.1029 9.2151 9.3880 9.7903 10.2991 10.5079 11.6285 12.7196 13.8135 14.8648 21.4487 22.2175 22.6016 22.9841 23.4233 23.5266 23.9303 24.5953 24.7027 24.9328 25.1572 25.4789 25.6223 26.0067 26.5321 26.7048 27.2449 27.5935 27.9073 28.1413 28.4155 29.0358 29.3226 29.4910 29.9225 30.3862 30.9029 31.0163 31.2945 31.5709 31.7019 31.9163 31.9819 32.2878 32.5264 32.7034 32.9016 33.3643 33.4871 33.7560 33.9793 34.3104 34.7260 34.9590 35.5142 35.9563 36.0712 36.3349 36.5415 37.0924 37.4901 37.5705 37.9433 39.1158 40.5980 41.6210 42.5815 45.1241 46.0737 46.2541 47.5031 47.5545 47.6192 47.7636 47.9570 47.9886 48.0268 48.0966 48.1576 48.2391 48.3073 48.3959 48.4854 48.5510 48.6575 48.6842 48.7293 48.9006 48.9520 49.0052 49.2051 49.6562 50.3539 50.6578 51.7659 51.9863 52.4685 52.5592 52.8679 53.6799 53.8981 54.3151 54.4906 55.2065 56.7477 60.7022 65.0495 66.2811 66.8815 67.6043 68.0747 68.8706 69.2658 69.5671 69.8279 69.8487 70.8455 72.6950 73.4239 74.0463 74.7579 75.2163 75.5323 75.5365 76.9794 80.7823 82.7508 87.6627 88.9244 89.0161 270.3347 686.9846 689.3839 690.2066 692.4997 694.7018 695.9370 696.7951 699.0115 890.2995 891.2186 899.0199 -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 B F F F O H H H H O H O H H H O H O H O H H O H H O H H 0.697524 -0.392011 -0.405502 -0.395019 -0.817693 0.523902 0.527414 0.468438 0.458502 -0.935872 0.472553 -0.905816 0.474925 0.473188 0.474051 -0.888032 0.463453 -0.931994 0.453809 -0.908397 0.469964 0.461227 -0.853211 0.483352 0.479624 -0.896541 0.474812 0.473349 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 B F F F O H H H H O H O H H H O H O H O H H O H H O H H 4.3025 9.3920 9.4055 9.3950 8.8177 0.4761 0.4726 0.5316 0.5415 8.9359 0.5274 8.9058 0.5251 0.5268 0.5259 8.8880 0.5365 8.9320 0.5462 8.9084 0.5300 0.5388 8.8532 0.5166 0.5204 8.8965 0.5252 0.5267 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 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 0.6975 -0.3920 -0.4055 -0.3950 -0.8177 0.5239 0.5274 0.4684 0.4585 -0.9359 0.4726 -0.9058 0.4749 0.4732 0.4741 -0.8880 0.4635 -0.9320 0.4538 -0.9084 0.4700 0.4612 -0.8532 0.4834 0.4796 -0.8965 0.4748 0.4733 3.6718 1.0062 1.0035 1.0035 1.8138 0.7455 0.7379 0.7652 0.8149 1.6387 0.8018 1.6643 0.8014 0.7993 0.7608 1.6588 0.7952 1.6170 0.8076 1.6444 0.8011 0.7743 1.7409 0.7513 0.7584 1.7018 0.8010 0.7605 3.6718 1.0062 1.0035 1.0035 1.8138 0.7455 0.7379 0.7652 0.8149 1.6387 0.8018 1.6643 0.8014 0.7993 0.7608 1.6588 0.7952 1.6170 0.8076 1.6444 0.8011 0.7743 1.7409 0.7513 0.7584 1.7018 0.8010 0.7605 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9744 0.8915 0.9579 0.7790 0.5069 0.4696 0.2332 0.2650 0.7675 0.1468 0.6701 0.6479 0.6603 0.1516 0.6228 0.7595 0.1768 0.1365 0.7226 0.7202 0.1841 0.6653 0.7688 0.1355 0.7502 0.7452 0.6131 0.7589 0 1 0 2 0 3 0 4 4 5 4 6 5 11 6 9 7 15 8 15 8 17 9 10 9 13 10 25 11 12 11 14 12 19 13 22 15 16 17 18 17 26 19 20 19 21 20 25 22 23 22 24 25 26 25 27 -0.011385617 -934.230300209569 -21.06712 18.90484 -2.16229 -1.04675 0.86590 -0.18085 -4.81851 3.49288 -1.32563 2.54273 6.46311 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 B F F F O H H H H O H O H H 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 4 3 4 4 3 4 4 195.8014096 AuxInfo=1/0/N:1,2,3,4,5;16;18;10;12;20;23;26/E:(2,3,4);;;;;;;/CRV:1.4,5.3;;;;;;;/rA:28nB4FFFO3HHHHOHOHHHOHOHOHHOHHOHH/rB:s1;s1;s1;s1;s5;s5;;;;s10;;s12;s10;s12;s8;s16;s9;s18;;s20;s20;;s23;s23;;s26;s26;/rC:1.8658,-.0316,.5418;2.869,.6443,1.2191;1.0952,.8888,-.1911;2.3903,-.9856,-.3187;1.0095,-.7319,1.5463;.5607,-.098,2.2326;.2373,-1.3325,1.1328;-.4892,2.5866,-2.5174;-1.3866,.5208,-2.6537;-.8345,-2.0776,.5959;-1.5571,-1.4157,.4802;-.1715,.7996,3.1555;-.7756,1.3153,2.5584;-.5834,-2.3139,-.3244;.4526,1.4433,3.5088;-.1025,1.7351,-2.7452;.3929,1.4811,-1.9571;-2.0427,-.1987,-2.5335;-1.507,-1.0065,-2.5207;-1.764,2.0728,1.4331;-2.1267,1.3201,.9182;-1.1389,2.493,.8336;-.2076,-2.4426,-2.0434;-.1711,-3.3465,-2.3743;.692,-2.1091,-2.1294;-2.6358,-.1261,.0605;-2.4696,-.1029,-.9195;-3.5631,-.3641,.1647; 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 764 RIJ-ON(X) (HFX calculated with O(N)) on functions 764 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 112 Dim 212 ENuc 938.2461463685 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 1.991e-02 Time for diagonalization 0.014 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.025 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" 195.8014096 AuxInfo=1/0/N:1,2,3,4,5;16;18;10;12;20;23;26/E:(2,3,4);;;;;;;/CRV:1.4,5.3;;;;;;;/rA:28nB4FFFO3HHHHOHOHHHOHOHOHHOHHOHH/rB:s1;s1;s1;s1;s5;s5;;;;s10;;s12;s10;s12;s8;s16;s9;s18;;s20;s20;;s23;s23;;s26;s26;/rC:1.8658,-.0316,.5418;2.869,.6443,1.2191;1.0952,.8888,-.1911;2.3903,-.9856,-.3187;1.0095,-.7319,1.5463;.5607,-.098,2.2326;.2373,-1.3325,1.1328;-.4892,2.5866,-2.5174;-1.3866,.5208,-2.6537;-.8345,-2.0776,.5959;-1.5571,-1.4157,.4802;-.1715,.7996,3.1555;-.7756,1.3153,2.5584;-.5834,-2.3139,-.3244;.4526,1.4433,3.5088;-.1025,1.7351,-2.7452;.3929,1.4811,-1.9571;-2.0427,-.1987,-2.5335;-1.507,-1.0065,-2.5207;-1.764,2.0728,1.4331;-2.1267,1.3201,.9182;-1.1389,2.493,.8336;-.2076,-2.4426,-2.0434;-.1711,-3.3465,-2.3743;.692,-2.1091,-2.1294;-2.6358,-.1261,.0605;-2.4696,-.1029,-.9195;-3.5631,-.3641,.1647; 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 1997 GEPOL Volume 1269.8030 GEPOL Surface-area 946.3102 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.4s) Overall time for CPCM initialization 0.5s -934.31357983 938.24614637 -1872.55972619 -3164.53405120 1291.97432500 -0.08103556 -1862.84116365 928.52758383 2.00623137 56.000078599293 56.000078599293 112.000157198586 -59.253747786664 -5.082976617693 -64.336724404356 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 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 -681.7460 -681.6119 -681.5724 -530.9987 -530.8306 -530.5089 -530.4559 -530.4172 -530.3815 -530.2187 -530.0152 -192.2173 -35.6849 -34.3730 -34.3567 -31.3641 -30.8150 -30.5746 -30.4978 -30.4208 -30.0356 -29.9367 -29.7108 -17.6481 -17.1605 -16.4413 -16.3471 -16.2477 -16.2285 -16.1111 -15.9879 -15.8807 -15.8331 -15.2703 -14.9922 -13.6684 -13.4679 -13.0134 -12.9098 -12.7953 -12.7683 -12.5571 -12.3088 -12.1151 -12.0869 -11.9165 -11.6222 -11.5383 -11.3611 -10.5799 -10.4174 -10.2958 -10.2321 -10.1957 -10.0767 -9.9528 2.6688 3.5644 4.1267 4.4312 5.3770 5.6166 6.2080 6.3344 6.3981 6.9921 7.7153 7.8518 8.0859 8.5352 9.0958 9.2136 9.3866 9.7883 10.3022 10.4950 11.6278 12.7245 13.8069 14.8663 21.4468 22.2210 22.6042 22.9836 23.4219 23.5343 23.9301 24.5951 24.7057 24.9260 25.1583 25.4775 25.6215 26.0038 26.5228 26.7061 27.2427 27.5915 27.9111 28.1428 28.4123 29.0413 29.3205 29.5045 29.9258 30.3863 30.9117 31.0144 31.2907 31.5608 31.7056 31.9226 31.9658 32.2885 32.5277 32.6945 32.8965 33.3670 33.4909 33.7518 33.9671 34.3118 34.7174 34.9574 35.5102 35.9535 36.0683 36.3296 36.5428 37.0952 37.4877 37.5695 37.9517 39.1069 40.5954 41.6386 42.5778 45.1304 46.0847 46.2538 47.5089 47.5575 47.6215 47.7645 47.9594 47.9911 48.0270 48.0950 48.1559 48.2418 48.3067 48.3956 48.4853 48.5534 48.6604 48.6904 48.7246 48.8987 48.9515 49.0092 49.2020 49.6405 50.3295 50.6567 51.7615 51.9894 52.4662 52.5603 52.8713 53.6838 53.9029 54.3242 54.4924 55.2053 56.7624 60.6976 65.0506 66.2515 66.8904 67.5705 68.0699 68.8724 69.2629 69.5573 69.8286 69.8451 70.8475 72.6973 73.3719 74.0586 74.7309 75.2151 75.5290 75.5412 76.9782 80.7705 82.7464 87.6719 88.9223 89.0218 270.3405 686.9743 689.3900 690.1864 692.4942 694.7005 695.9357 696.7915 698.9927 890.3167 891.2136 899.0253 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 B F F F O H H H H O H O H H H O H O H O H H O H H O H H 0.697260 -0.392031 -0.404856 -0.395280 -0.817744 0.523873 0.527373 0.468492 0.458276 -0.935950 0.472510 -0.905755 0.474866 0.473278 0.474037 -0.887776 0.463341 -0.931886 0.453924 -0.908502 0.469960 0.461178 -0.853221 0.483291 0.479692 -0.896572 0.474882 0.473341 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 B F F F O H H H H O H O H H H O H O H O H H O H H O H H 4.3027 9.3920 9.4049 9.3953 8.8177 0.4761 0.4726 0.5315 0.5417 8.9359 0.5275 8.9058 0.5251 0.5267 0.5260 8.8878 0.5367 8.9319 0.5461 8.9085 0.5300 0.5388 8.8532 0.5167 0.5203 8.8966 0.5251 0.5267 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 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 0.6973 -0.3920 -0.4049 -0.3953 -0.8177 0.5239 0.5274 0.4685 0.4583 -0.9359 0.4725 -0.9058 0.4749 0.4733 0.4740 -0.8878 0.4633 -0.9319 0.4539 -0.9085 0.4700 0.4612 -0.8532 0.4833 0.4797 -0.8966 0.4749 0.4733 3.6722 1.0062 1.0043 1.0031 1.8137 0.7456 0.7381 0.7651 0.8152 1.6385 0.8019 1.6645 0.8015 0.7991 0.7608 1.6591 0.7952 1.6171 0.8076 1.6443 0.8012 0.7743 1.7408 0.7513 0.7584 1.7018 0.8009 0.7605 3.6722 1.0062 1.0043 1.0031 1.8137 0.7456 0.7381 0.7651 0.8152 1.6385 0.8019 1.6645 0.8015 0.7991 0.7608 1.6591 0.7952 1.6171 0.8076 1.6443 0.8012 0.7743 1.7408 0.7513 0.7584 1.7018 0.8009 0.7605 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.9743 0.8928 0.9574 0.7785 0.5069 0.4701 0.2332 0.2646 0.7674 0.1468 0.6704 0.6480 0.6603 0.1516 0.6230 0.7596 0.1767 0.1362 0.7230 0.7200 0.1842 0.6651 0.7689 0.1357 0.7503 0.7451 0.6129 0.7589 0 1 0 2 0 3 0 4 4 5 4 6 5 11 6 9 7 15 8 15 8 17 9 10 9 13 10 25 11 12 11 14 12 19 13 22 15 16 17 18 17 26 19 20 19 21 20 25 22 23 22 24 25 26 25 27 -0.011388386 -934.230346638784 -21.06000 18.89207 -2.16794 -1.01983 0.83335 -0.18648 -4.81743 3.48952 -1.32790 2.54913 6.47937 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 B F F F O H H H H O H O H H 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 4 3 4 4 3 4 4 195.8014096 AuxInfo=1/0/N:1,2,3,4,5;16;18;10;12;20;23;26/E:(2,3,4);;;;;;;/CRV:1.4,5.3;;;;;;;/rA:28nB4FFFO3HHHHOHOHHHOHOHOHHOHHOHH/rB:s1;s1;s1;s1;s5;s5;;;;s10;;s12;s10;s12;s8;s16;s9;s18;;s20;s20;;s23;s23;;s26;s26;/rC:1.862,-.0403,.543;2.8616,.64,1.2209;1.0926,.8725,-.1975;2.3911,-.9991,-.3102;1.0042,-.7371,1.5492;.5573,-.102,2.2343;.2323,-1.3366,1.1351;-.5071,2.5884,-2.511;-1.3889,.5212,-2.6501;-.8404,-2.0818,.5965;-1.5619,-1.4186,.4819;-.1691,.8055,3.155;-.7684,1.3219,2.5541;-.585,-2.3129,-.3235;.4614,1.4472,3.5009;-.1089,1.7439,-2.7496;.3935,1.4898,-1.9656;-2.041,-.2011,-2.5273;-1.5004,-1.0056,-2.5136;-1.7607,2.0735,1.427;-2.1238,1.3187,.9149;-1.1361,2.4916,.8252;-.1942,-2.4327,-2.0426;-.1631,-3.3353,-2.3767;.7072,-2.1033,-2.1301;-2.6387,-.1263,.0634;-2.4702,-.1025,-.9167;-3.567,-.3612,.1663; 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 764 RIJ-ON(X) (HFX calculated with O(N)) on functions 764 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 112 Dim 212 ENuc 938.4958000647 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 1.992e-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 0.013 sec Total time needed 0.029 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" 195.8014096 AuxInfo=1/0/N:1,2,3,4,5;16;18;10;12;20;23;26/E:(2,3,4);;;;;;;/CRV:1.4,5.3;;;;;;;/rA:28nB4FFFO3HHHHOHOHHHOHOHOHHOHHOHH/rB:s1;s1;s1;s1;s5;s5;;;;s10;;s12;s10;s12;s8;s16;s9;s18;;s20;s20;;s23;s23;;s26;s26;/rC:1.862,-.0403,.543;2.8616,.64,1.2209;1.0926,.8725,-.1975;2.3911,-.9991,-.3102;1.0042,-.7371,1.5492;.5573,-.102,2.2343;.2323,-1.3366,1.1351;-.5071,2.5884,-2.511;-1.3889,.5212,-2.6501;-.8404,-2.0818,.5965;-1.5619,-1.4186,.4819;-.1691,.8055,3.155;-.7684,1.3219,2.5541;-.585,-2.3129,-.3235;.4614,1.4472,3.5009;-.1089,1.7439,-2.7496;.3935,1.4898,-1.9656;-2.041,-.2011,-2.5273;-1.5004,-1.0056,-2.5136;-1.7607,2.0735,1.427;-2.1238,1.3187,.9149;-1.1361,2.4916,.8252;-.1942,-2.4327,-2.0426;-.1631,-3.3353,-2.3767;.7072,-2.1033,-2.1301;-2.6387,-.1263,.0634;-2.4702,-.1025,-.9167;-3.567,-.3612,.1663; 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 1991 GEPOL Volume 1270.0852 GEPOL Surface-area 946.8330 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.4s) Overall time for CPCM initialization 0.5s -934.31360405 938.49580006 -1872.80940412 -3165.02398752 1292.21458340 -0.08107796 -1862.84148468 928.52788063 2.00623107 56.000070285228 56.000070285228 112.000140570456 -59.253596963226 -5.082928178521 -64.336525141748 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 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 -681.7498 -681.6087 -681.5733 -530.9992 -530.8279 -530.5081 -530.4556 -530.4305 -530.3819 -530.2166 -530.0163 -192.2151 -35.6884 -34.3759 -34.3586 -31.3676 -30.8131 -30.5727 -30.4965 -30.4177 -30.0376 -29.9351 -29.7116 -17.6472 -17.1665 -16.4352 -16.3426 -16.2503 -16.2218 -16.1114 -15.9859 -15.8762 -15.8345 -15.2730 -14.9939 -13.6654 -13.4682 -13.0132 -12.9102 -12.7933 -12.7677 -12.5608 -12.3109 -12.1178 -12.0915 -11.9183 -11.6220 -11.5397 -11.3631 -10.5798 -10.4156 -10.2962 -10.2332 -10.1954 -10.0745 -9.9549 2.6655 3.5615 4.1176 4.4286 5.3834 5.6223 6.1995 6.3250 6.3988 6.9963 7.7094 7.8622 8.0870 8.5394 9.0832 9.2114 9.3861 9.7906 10.2979 10.4910 11.6203 12.7410 13.7925 14.8717 21.4441 22.2298 22.6050 22.9831 23.4213 23.5483 23.9338 24.5961 24.7090 24.9122 25.1639 25.4731 25.6218 26.0001 26.5164 26.7101 27.2397 27.5970 27.9210 28.1438 28.4152 29.0473 29.3153 29.5298 29.9334 30.3769 30.9202 31.0113 31.2899 31.5454 31.7138 31.9269 31.9462 32.2838 32.5291 32.6875 32.8921 33.3775 33.4934 33.7586 33.9513 34.3204 34.7048 34.9587 35.5101 35.9421 36.0724 36.3143 36.5449 37.0984 37.4893 37.5672 37.9714 39.0949 40.5787 41.6559 42.5769 45.1449 46.0896 46.2481 47.5138 47.5603 47.6219 47.7717 47.9630 47.9909 48.0277 48.0945 48.1548 48.2450 48.3070 48.3939 48.4868 48.5556 48.6659 48.6969 48.7289 48.8998 48.9486 49.0107 49.1954 49.6211 50.2995 50.6524 51.7691 51.9922 52.4597 52.5673 52.8865 53.6968 53.9077 54.3471 54.5077 55.1944 56.7994 60.6858 65.0541 66.2205 66.9196 67.5174 68.0874 68.8785 69.2561 69.5561 69.8292 69.8529 70.8353 72.7092 73.2817 74.0422 74.7096 75.2321 75.5251 75.5568 76.9677 80.7487 82.7428 87.6984 88.9192 89.0276 270.3539 686.9641 689.3995 690.1497 692.4850 694.7082 695.9466 696.7839 698.9853 890.3414 891.2120 899.0444 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 B F F F O H H H H O H O H H H O H O H O H H O H H O H H 0.696647 -0.392050 -0.403559 -0.395864 -0.817623 0.523735 0.527222 0.468522 0.458088 -0.935722 0.472463 -0.905717 0.474725 0.473314 0.473899 -0.887253 0.463231 -0.931732 0.454115 -0.908792 0.469973 0.461089 -0.853166 0.483199 0.479650 -0.896829 0.475088 0.473349 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 B F F F O H H H H O H O H H H O H O H O H H O H H O H H 4.3034 9.3920 9.4036 9.3959 8.8176 0.4763 0.4728 0.5315 0.5419 8.9357 0.5275 8.9057 0.5253 0.5267 0.5261 8.8873 0.5368 8.9317 0.5459 8.9088 0.5300 0.5389 8.8532 0.5168 0.5204 8.8968 0.5249 0.5267 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 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 0.6966 -0.3920 -0.4036 -0.3959 -0.8176 0.5237 0.5272 0.4685 0.4581 -0.9357 0.4725 -0.9057 0.4747 0.4733 0.4739 -0.8873 0.4632 -0.9317 0.4541 -0.9088 0.4700 0.4611 -0.8532 0.4832 0.4796 -0.8968 0.4751 0.4733 3.6732 1.0061 1.0057 1.0023 1.8138 0.7460 0.7383 0.7651 0.8153 1.6389 0.8020 1.6645 0.8016 0.7990 0.7609 1.6597 0.7948 1.6174 0.8076 1.6438 0.8012 0.7743 1.7408 0.7514 0.7586 1.7016 0.8006 0.7606 3.6732 1.0061 1.0057 1.0023 1.8138 0.7460 0.7383 0.7651 0.8153 1.6389 0.8020 1.6645 0.8016 0.7990 0.7609 1.6597 0.7948 1.6174 0.8076 1.6438 0.8012 0.7743 1.7408 0.7514 0.7586 1.7016 0.8006 0.7606 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.9741 0.8959 0.9563 0.7774 0.5077 0.4706 0.2328 0.2645 0.7674 0.1464 0.6709 0.6482 0.6609 0.1515 0.6233 0.7597 0.1765 0.1355 0.7242 0.7194 0.1845 0.6647 0.7690 0.1362 0.7504 0.7450 0.6122 0.7589 0 1 0 2 0 3 0 4 4 5 4 6 5 11 6 9 7 15 8 15 8 17 9 10 9 13 10 25 11 12 11 14 12 19 13 22 15 16 17 18 17 26 19 20 19 21 20 25 22 23 22 24 25 26 25 27 -0.011396260 -934.230362589994 -21.02634 18.86925 -2.15709 -0.92658 0.75631 -0.17027 -4.83579 3.49142 -1.34437 2.54743 6.47504 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 B F F F O H H H H O H O H H 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 4 3 4 4 3 4 4 195.8014096 AuxInfo=1/0/N:1,2,3,4,5;16;18;10;12;20;23;26/E:(2,3,4);;;;;;;/CRV:1.4,5.3;;;;;;;/rA:28nB4FFFO3HHHHOHOHHHOHOHOHHOHHOHH/rB:s1;s1;s1;s1;s5;s5;;;;s10;;s12;s10;s12;s8;s16;s9;s18;;s20;s20;;s23;s23;;s26;s26;/rC:1.862,-.0403,.543;2.8616,.64,1.2209;1.0926,.8725,-.1975;2.3911,-.9991,-.3102;1.0042,-.7371,1.5492;.5573,-.102,2.2343;.2323,-1.3366,1.1351;-.5071,2.5884,-2.511;-1.3889,.5212,-2.6501;-.8404,-2.0818,.5965;-1.5619,-1.4186,.4819;-.1691,.8055,3.155;-.7684,1.3219,2.5541;-.585,-2.3129,-.3235;.4614,1.4472,3.5009;-.1089,1.7439,-2.7496;.3935,1.4898,-1.9656;-2.041,-.2011,-2.5273;-1.5004,-1.0056,-2.5136;-1.7607,2.0735,1.427;-2.1238,1.3187,.9149;-1.1361,2.4916,.8252;-.1942,-2.4327,-2.0426;-.1631,-3.3353,-2.3767;.7072,-2.1033,-2.1301;-2.6387,-.1263,.0634;-2.4702,-.1025,-.9167;-3.567,-.3612,.1663; 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 764 RIJ-ON(X) (HFX calculated with O(N)) on functions 764 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 112 Dim 212 ENuc 938.4958000647 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 1.992e-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 0.032 sec 0 1 pbeh-3c DEFGRID2 loosescf smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 cpcm smd true smdsolvent "WATER" 195.8014096 AuxInfo=1/0/N:1,2,3,4,5;16;18;10;12;20;23;26/E:(2,3,4);;;;;;;/CRV:1.4,5.3;;;;;;;/rA:28nB4FFFO3HHHHOHOHHHOHOHOHHOHHOHH/rB:s1;s1;s1;s1;s5;s5;;;;s10;;s12;s10;s12;s8;s16;s9;s18;;s20;s20;;s23;s23;;s26;s26;/rC:1.862,-.0403,.543;2.8616,.64,1.2209;1.0926,.8725,-.1975;2.3911,-.9991,-.3102;1.0042,-.7371,1.5492;.5573,-.102,2.2343;.2323,-1.3366,1.1351;-.5071,2.5884,-2.511;-1.3889,.5212,-2.6501;-.8404,-2.0818,.5965;-1.5619,-1.4186,.4819;-.1691,.8055,3.155;-.7684,1.3219,2.5541;-.585,-2.3129,-.3235;.4614,1.4472,3.5009;-.1089,1.7439,-2.7496;.3935,1.4898,-1.9656;-2.041,-.2011,-2.5273;-1.5004,-1.0056,-2.5136;-1.7607,2.0735,1.427;-2.1238,1.3187,.9149;-1.1361,2.4916,.8252;-.1942,-2.4327,-2.0426;-.1631,-3.3353,-2.3767;.7072,-2.1033,-2.1301;-2.6387,-.1263,.0634;-2.4702,-.1025,-.9167;-3.567,-.3612,.1663; 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 1991 GEPOL Volume 1270.0852 GEPOL Surface-area 946.8330 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.4s) Overall time for CPCM initialization 0.5s -934.31359066 938.49580006 -1872.80939073 -3165.02353570 1292.21414497 -0.08107629 -1862.84067226 928.52708160 2.00623192 56.000070282108 56.000070282108 112.000140564216 -59.253572797803 -5.082927052504 -64.336499850308 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 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 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-10.0738 -9.9559 2.6656 3.5616 4.1181 4.4288 5.3836 5.6223 6.1995 6.3253 6.3987 6.9963 7.7093 7.8621 8.0870 8.5393 9.0833 9.2115 9.3863 9.7906 10.2975 10.4907 11.6192 12.7405 13.7920 14.8713 21.4440 22.2296 22.6050 22.9829 23.4213 23.5483 23.9339 24.5963 24.7092 24.9122 25.1643 25.4730 25.6222 26.0007 26.5170 26.7102 27.2402 27.5977 27.9213 28.1440 28.4153 29.0470 29.3151 29.5294 29.9334 30.3772 30.9205 31.0119 31.2901 31.5453 31.7139 31.9274 31.9470 32.2843 32.5293 32.6876 32.8921 33.3776 33.4936 33.7586 33.9515 34.3204 34.7047 34.9587 35.5101 35.9420 36.0723 36.3142 36.5449 37.0983 37.4893 37.5670 37.9714 39.0949 40.5785 41.6556 42.5768 45.1445 46.0893 46.2478 47.5139 47.5605 47.6219 47.7712 47.9634 47.9924 48.0278 48.0943 48.1551 48.2453 48.3071 48.3939 48.4868 48.5575 48.6665 48.6972 48.7283 48.8992 48.9485 49.0106 49.1959 49.6215 50.3003 50.6523 51.7689 51.9920 52.4598 52.5668 52.8865 53.6971 53.9080 54.3475 54.5077 55.1944 56.7991 60.6847 65.0538 66.2215 66.9191 67.5175 68.0878 68.8783 69.2562 69.5560 69.8287 69.8529 70.8354 72.7090 73.2836 74.0425 74.7091 75.2324 75.5253 75.5571 76.9670 80.7477 82.7418 87.6979 88.9188 89.0273 270.3530 686.9644 689.4003 690.1544 692.4861 694.7082 695.9472 696.7843 698.9822 890.3410 891.2125 899.0445 -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 B F F F O H H H H O H O H H H O H O H O H H O H H O H H 0.696643 -0.392040 -0.403561 -0.395845 -0.817699 0.523757 0.527239 0.468461 0.458098 -0.935706 0.472456 -0.905688 0.474712 0.473312 0.473885 -0.887123 0.463184 -0.931788 0.454136 -0.908770 0.469963 0.461072 -0.853183 0.483209 0.479651 -0.896796 0.475084 0.473335 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 B F F F O H H H H O H O H H H O H O H O H H O H H O H H 4.3034 9.3920 9.4036 9.3958 8.8177 0.4762 0.4728 0.5315 0.5419 8.9357 0.5275 8.9057 0.5253 0.5267 0.5261 8.8871 0.5368 8.9318 0.5459 8.9088 0.5300 0.5389 8.8532 0.5168 0.5203 8.8968 0.5249 0.5267 5.0000 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