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 B F F F O H H H H H O H O H H H O H O 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 4 163.80260959999998 AuxInfo=1/0/N:1,2,3,4,5;13;11;19;17;21/E:(2,3,4);;;;;/CRV:1.4;2*1.3;;;/rA:23nB4FFFOHHHHHO3HO3HHHOHOHOHH/rB:s1;s1;s1;s1;;;;;;s7;s11;s6;s13;s11;s13;s9;s17;s8;s19;s10;s21;s5;/rC:-.0494,-.9992,-.4832;.7147,-2.1345,-.762;-1.2862,-1.1048,-1.1127;-.2311,-.8942,.9054;.6521,.2319,-.9152;-3.5554,.8798,-.6365;1.919,.5233,-.2655;2.9841,-2.1965,.3221;-.4535,1.6912,-.924;-1.748,-.1368,1.8051;2.86,.6693,.1705;2.7334,1.1089,1.0262;-3.2074,1.5372,-.0157;-2.2964,1.9232,-.4299;3.2664,-.2809,.3538;-2.9696,1.0256,.8665;-1.1108,2.4182,-.9478;-.7697,3.0908,-.346;3.7283,-1.6342,.5681;4.4164,-1.8373,-.0771;-2.558,.3283,2.071;-3.1936,-.3728,2.2602;.8425,.22,-1.8626; 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 633 RIJ-ON(X) (HFX calculated with O(N)) on functions 633 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 1 Mult 1 NEL 92 Dim 176 ENuc 679.6448581365 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 1.940e-02 Time for diagonalization 0.005 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 0.016 sec 1 1 pbeh-3c DEFGRID2 loosescf smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 cpcm smd true smdsolvent "WATER" 163.80260959999998 AuxInfo=1/0/N:1,2,3,4,5;13;11;19;17;21/E:(2,3,4);;;;;/CRV:1.4;2*1.3;;;/rA:23nB4FFFOHHHHHO3HO3HHHOHOHOHH/rB:s1;s1;s1;s1;;;;;;s7;s11;s6;s13;s11;s13;s9;s17;s8;s19;s10;s21;s5;/rC:-.0494,-.9992,-.4832;.7147,-2.1345,-.762;-1.2862,-1.1048,-1.1127;-.2311,-.8942,.9054;.6521,.2319,-.9152;-3.5554,.8798,-.6365;1.919,.5233,-.2655;2.9841,-2.1965,.3221;-.4535,1.6912,-.924;-1.748,-.1368,1.8051;2.86,.6693,.1705;2.7334,1.1089,1.0262;-3.2074,1.5372,-.0157;-2.2964,1.9232,-.4299;3.2664,-.2809,.3538;-2.9696,1.0256,.8665;-1.1108,2.4182,-.9478;-.7697,3.0908,-.346;3.7283,-1.6342,.5681;4.4164,-1.8373,-.0771;-2.558,.3283,2.071;-3.1936,-.3728,2.2602;.8425,.22,-1.8626; 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 1629 GEPOL Volume 1057.1585 GEPOL Surface-area 790.7520 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.2s -782.16788438 679.64485814 -1461.81274252 -2423.53541238 961.72266986 -0.15838192 -1559.38317378 777.21528940 2.00637223 46.000039979514 46.000039979514 92.000079959029 -49.259657975491 -4.189348764798 -53.449006740289 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 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 -681.8279 -681.5695 -681.5168 -532.2460 -532.0118 -531.3030 -531.1338 -531.1307 -530.8889 -192.1243 -35.6670 -34.4153 -34.2508 -32.6221 -32.4339 -31.2067 -31.1405 -30.9055 -30.4356 -17.8075 -17.7035 -17.5648 -17.5411 -17.4862 -16.8117 -16.7520 -16.6676 -16.0397 -15.2499 -15.1863 -14.0019 -13.7161 -13.2713 -13.1523 -12.8686 -12.8339 -12.7648 -12.6173 -12.1016 -12.0901 -11.5377 -11.4284 -11.1164 -11.0174 -10.9113 -10.5963 2.8257 3.2840 4.0541 4.4641 4.6454 4.9317 5.7126 6.2164 7.1108 7.3262 8.0273 8.2978 8.6823 8.7195 9.4677 10.0276 10.8345 11.8642 13.0768 13.7346 14.9418 20.9332 21.3778 21.6051 21.8854 22.9665 23.3388 23.7144 24.1245 24.7001 24.9560 25.5028 25.8155 25.9046 26.3151 26.4497 27.0915 27.7442 28.0172 28.0838 29.1630 29.6754 30.2077 30.6187 31.0298 31.3393 31.6818 31.7546 32.0070 32.0852 32.3379 32.5986 32.9441 33.0789 33.4680 34.0717 34.4988 34.5538 35.1968 35.5203 35.9901 36.5901 37.1476 37.6557 38.8729 39.1234 39.7732 40.3984 42.2225 44.9086 46.0140 46.1621 46.2350 46.2980 46.4094 46.6043 47.1277 47.4160 47.4304 47.5258 47.7351 47.7816 47.9144 48.0862 48.7371 48.8535 49.0483 49.3440 49.4568 49.6101 49.9792 50.3612 51.6161 51.8714 52.2193 53.4210 55.2853 56.1678 61.4279 64.6410 65.8364 66.7690 66.9977 67.4845 67.7537 68.2126 68.4886 70.1960 72.1867 72.2521 72.9400 73.4069 75.9157 76.4185 79.1499 79.6110 83.8191 87.7905 88.9012 89.0090 270.4120 687.9544 688.8538 692.6644 694.6383 696.9643 697.4110 890.3143 891.4455 899.3061 1.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 B F F F O H H H H H O H O H H H O H O H O H H 0.717094 -0.401311 -0.400496 -0.406813 -0.785322 0.514488 0.541371 0.490646 0.501160 0.488172 -0.849194 0.521161 -0.855157 0.525109 0.524302 0.519371 -0.886343 0.489641 -0.854744 0.494385 -0.875018 0.489199 0.498298 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 B F F F O H H H H H O H O H H H O H O H O H H 4.2829 9.4013 9.4005 9.4068 8.7853 0.4855 0.4586 0.5094 0.4988 0.5118 8.8492 0.4788 8.8552 0.4749 0.4757 0.4806 8.8863 0.5104 8.8547 0.5056 8.8750 0.5108 0.5017 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 1.0000 0.7171 -0.4013 -0.4005 -0.4068 -0.7853 0.5145 0.5414 0.4906 0.5012 0.4882 -0.8492 0.5212 -0.8552 0.5251 0.5243 0.5194 -0.8863 0.4896 -0.8547 0.4944 -0.8750 0.4892 0.4983 3.6398 1.0004 0.9992 1.0025 1.8865 0.7259 0.7260 0.7534 0.7655 0.7746 1.7667 0.7183 1.7507 0.7406 0.7454 0.7517 1.7011 0.7467 1.7358 0.7413 1.7102 0.7467 0.7330 3.6398 1.0004 0.9992 1.0025 1.8865 0.7259 0.7260 0.7534 0.7655 0.7746 1.7667 0.7183 1.7507 0.7406 0.7454 0.7517 1.7011 0.7467 1.7358 0.7413 1.7102 0.7467 0.7330 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.9463 0.9615 0.8827 0.7714 0.2272 0.1148 0.7253 0.7207 0.4939 0.7293 0.6460 0.6872 0.7163 0.5045 0.4746 0.5083 0.2662 0.2408 0.2428 0.7462 0.7417 0.7474 0 1 0 2 0 3 0 4 4 6 4 8 4 22 5 12 6 10 7 18 8 16 9 20 10 11 10 14 12 13 12 15 13 16 14 18 15 20 16 17 18 19 20 21 -0.008347697 -782.103389970941 2.32300 -0.93188 1.39113 11.25498 -9.16738 2.08760 3.56810 -3.05646 0.51165 2.56029 6.50774 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 B F F F O H H H H H O H O H H H O H O 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 4 163.80260959999998 AuxInfo=1/0/N:1,2,3,4,5;13;11;19;17;21/E:(2,3,4);;;;;/CRV:1.4;2*1.3;;;/rA:23nB4FFFOHHHHHO3HO3HHHOHOHOHH/rB:s1;s1;s1;s1;;;;;;s7;s11;s6;s13;s11;s13;s9;s17;s8;s19;s10;s21;s5;/rC:-.0479,-1.0005,-.4832;.7203,-2.1318,-.7713;-1.2875,-1.1111,-1.1067;-.2226,-.9013,.9078;.6452,.2354,-.9147;-3.5618,.8905,-.6361;1.9151,.5218,-.2682;2.9874,-2.2027,.3318;-.4529,1.6915,-.9257;-1.7445,-.1411,1.8088;2.8553,.6692,.169;2.7264,1.1083,1.0241;-3.2037,1.5411,-.0127;-2.2933,1.9227,-.4314;3.2602,-.2815,.3525;-2.9634,1.0225,.864;-1.1089,2.4197,-.95;-.7673,3.0919,-.3473;3.7283,-1.6311,.5713;4.4161,-1.8346,-.0745;-2.5543,.3258,2.0697;-3.1939,-.3724,2.256;.8356,.2244,-1.8627; 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 633 RIJ-ON(X) (HFX calculated with O(N)) on functions 633 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 1 Mult 1 NEL 92 Dim 176 ENuc 679.6508410500 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 1.942e-02 Time for diagonalization 0.005 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.009 sec Total time needed 0.015 sec 1 1 pbeh-3c DEFGRID2 loosescf smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 cpcm smd true smdsolvent "WATER" 163.80260959999998 AuxInfo=1/0/N:1,2,3,4,5;13;11;19;17;21/E:(2,3,4);;;;;/CRV:1.4;2*1.3;;;/rA:23nB4FFFOHHHHHO3HO3HHHOHOHOHH/rB:s1;s1;s1;s1;;;;;;s7;s11;s6;s13;s11;s13;s9;s17;s8;s19;s10;s21;s5;/rC:-.0479,-1.0005,-.4832;.7203,-2.1318,-.7713;-1.2875,-1.1111,-1.1067;-.2226,-.9013,.9078;.6452,.2354,-.9147;-3.5618,.8905,-.6361;1.9151,.5218,-.2682;2.9874,-2.2027,.3318;-.4529,1.6915,-.9257;-1.7445,-.1411,1.8088;2.8553,.6692,.169;2.7264,1.1083,1.0241;-3.2037,1.5411,-.0127;-2.2933,1.9227,-.4314;3.2602,-.2815,.3525;-2.9634,1.0225,.864;-1.1089,2.4197,-.95;-.7673,3.0919,-.3473;3.7283,-1.6311,.5713;4.4161,-1.8346,-.0745;-2.5543,.3258,2.0697;-3.1939,-.3724,2.256;.8356,.2244,-1.8627; 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 1632 GEPOL Volume 1057.1161 GEPOL Surface-area 791.0356 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.3s) Overall time for CPCM initialization 0.3s -782.16797706 679.65084105 -1461.81881811 -2423.55618960 961.73737148 -0.15847889 -1559.37943617 777.21145911 2.00637731 46.000044144324 46.000044144324 92.000088288649 -49.258935525718 -4.189299297714 -53.448234823431 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 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 -681.8198 -681.5632 -681.5173 -532.2484 -532.0169 -531.3088 -531.1392 -531.1262 -530.8968 -192.1289 -35.6567 -34.4074 -34.2449 -32.6273 -32.4354 -31.1999 -31.1394 -30.9069 -30.4387 -17.8090 -17.7056 -17.5635 -17.5457 -17.4830 -16.7993 -16.7481 -16.6782 -16.0366 -15.2427 -15.1802 -14.0026 -13.7122 -13.2723 -13.1476 -12.8648 -12.8345 -12.7612 -12.6179 -12.0982 -12.0854 -11.5348 -11.4296 -11.1163 -11.0193 -10.9125 -10.6018 2.8253 3.2816 4.0494 4.4622 4.6424 4.9291 5.7059 6.2118 7.1128 7.3312 8.0218 8.3049 8.6917 8.6985 9.4824 10.0375 10.8169 11.8578 13.0692 13.7212 14.9260 20.9458 21.3885 21.6172 21.8796 22.9685 23.3379 23.7256 24.1215 24.6980 24.9533 25.4939 25.8136 25.9027 26.3064 26.4541 27.0923 27.7400 28.0227 28.0985 29.1598 29.6698 30.2220 30.6267 31.0428 31.3401 31.6776 31.7596 31.9951 32.0938 32.3403 32.5962 32.9438 33.0987 33.4620 34.0693 34.4877 34.5341 35.1938 35.4960 35.9943 36.5915 37.1147 37.6616 38.8279 39.1113 39.7624 40.3709 42.2337 44.8987 45.9977 46.1616 46.2256 46.2945 46.3951 46.5958 47.1244 47.4216 47.4317 47.5308 47.7404 47.7702 47.9129 48.0774 48.7396 48.8550 49.0300 49.3481 49.4669 49.6044 49.9689 50.3615 51.6215 51.8729 52.2257 53.4165 55.2736 56.1597 61.4211 64.6251 65.8160 66.7446 66.9978 67.4798 67.7698 68.2204 68.4802 70.1938 72.1532 72.2380 72.9209 73.4558 75.9602 76.4230 79.1520 79.6325 83.8212 87.7635 88.8795 88.9895 270.3808 687.9397 688.8525 692.6698 694.6758 696.9976 697.4462 890.2925 891.4414 899.2876 1.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 B F F F O H H H H H O H O H H H O H O H O H H 0.717820 -0.402059 -0.400436 -0.407601 -0.785184 0.514698 0.541489 0.490911 0.501272 0.488223 -0.849306 0.521113 -0.855267 0.525083 0.524444 0.519455 -0.886768 0.489559 -0.854746 0.494419 -0.874972 0.489317 0.498536 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 B F F F O H H H H H O H O H H H O H O H O H H 4.2822 9.4021 9.4004 9.4076 8.7852 0.4853 0.4585 0.5091 0.4987 0.5118 8.8493 0.4789 8.8553 0.4749 0.4756 0.4805 8.8868 0.5104 8.8547 0.5056 8.8750 0.5107 0.5015 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 1.0000 0.7178 -0.4021 -0.4004 -0.4076 -0.7852 0.5147 0.5415 0.4909 0.5013 0.4882 -0.8493 0.5211 -0.8553 0.5251 0.5244 0.5195 -0.8868 0.4896 -0.8547 0.4944 -0.8750 0.4893 0.4985 3.6391 0.9994 0.9994 1.0015 1.8872 0.7257 0.7259 0.7530 0.7655 0.7744 1.7666 0.7183 1.7503 0.7407 0.7452 0.7517 1.7006 0.7468 1.7358 0.7413 1.7102 0.7466 0.7327 3.6391 0.9994 0.9994 1.0015 1.8872 0.7257 0.7259 0.7530 0.7655 0.7744 1.7666 0.7183 1.7503 0.7407 0.7452 0.7517 1.7006 0.7468 1.7358 0.7413 1.7102 0.7466 0.7327 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9457 0.9618 0.8822 0.7715 0.2272 0.1156 0.7250 0.7206 0.4938 0.7294 0.6452 0.6877 0.7164 0.5043 0.4744 0.5084 0.2664 0.2408 0.2426 0.7463 0.7416 0.7472 0 1 0 2 0 3 0 4 4 6 4 8 4 22 5 12 6 10 7 18 8 16 9 20 10 11 10 14 12 13 12 15 13 16 14 18 15 20 16 17 18 19 20 21 -0.008348657 -782.103527202516 2.28852 -0.91610 1.37242 11.27199 -9.18858 2.08341 3.56805 -3.05832 0.50974 2.54636 6.47234 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 B F F F O H H H H H O H O H H H O H O 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 4 163.80260959999998 AuxInfo=1/0/N:1,2,3,4,5;13;11;19;17;21/E:(2,3,4);;;;;/CRV:1.4;2*1.3;;;/rA:23nB4FFFOHHHHHO3HO3HHHOHOHOHH/rB:s1;s1;s1;s1;;;;;;s7;s11;s6;s13;s11;s13;s9;s17;s8;s19;s10;s21;s5;/rC:-.0441,-1.0074,-.4855;.7331,-2.1298,-.7922;-1.2897,-1.1285,-1.0949;-.2021,-.9203,.9104;.6296,.2396,-.9163;-3.5593,.9035,-.6309;1.9036,.5193,-.2741;2.9929,-2.2103,.3491;-.4542,1.6862,-.9227;-1.7355,-.1507,1.8109;2.8425,.6684,.1651;2.7084,1.1082,1.0186;-3.1981,1.5518,-.0062;-2.2926,1.9403,-.4284;3.2447,-.2829,.3516;-2.9523,1.0358,.8691;-1.1043,2.4205,-.9553;-.7586,3.0954,-.357;3.7261,-1.6237,.5815;4.4153,-1.826,-.0639;-2.5463,.3161,2.0652;-3.192,-.3791,2.2413;.8207,.23,-1.8649; 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 633 RIJ-ON(X) (HFX calculated with O(N)) on functions 633 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 1 Mult 1 NEL 92 Dim 176 ENuc 679.6356239447 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 1.944e-02 Time for diagonalization 0.005 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.008 sec Total time needed 0.014 sec 1 1 pbeh-3c DEFGRID2 loosescf smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 cpcm smd true smdsolvent "WATER" 163.80260959999998 AuxInfo=1/0/N:1,2,3,4,5;13;11;19;17;21/E:(2,3,4);;;;;/CRV:1.4;2*1.3;;;/rA:23nB4FFFOHHHHHO3HO3HHHOHOHOHH/rB:s1;s1;s1;s1;;;;;;s7;s11;s6;s13;s11;s13;s9;s17;s8;s19;s10;s21;s5;/rC:-.0441,-1.0074,-.4855;.7331,-2.1298,-.7922;-1.2897,-1.1285,-1.0949;-.2021,-.9203,.9104;.6296,.2396,-.9163;-3.5593,.9035,-.6309;1.9036,.5193,-.2741;2.9929,-2.2103,.3491;-.4542,1.6862,-.9227;-1.7355,-.1507,1.8109;2.8425,.6684,.1651;2.7084,1.1082,1.0186;-3.1981,1.5518,-.0062;-2.2926,1.9403,-.4284;3.2447,-.2829,.3516;-2.9523,1.0358,.8691;-1.1043,2.4205,-.9553;-.7586,3.0954,-.357;3.7261,-1.6237,.5815;4.4153,-1.826,-.0639;-2.5463,.3161,2.0652;-3.192,-.3791,2.2413;.8207,.23,-1.8649; 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 1630 GEPOL Volume 1057.1972 GEPOL Surface-area 791.5228 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.2s -782.16793928 679.63562394 -1461.80356322 -2423.53014760 961.72658438 -0.15865367 -1559.37115955 777.20322027 2.00638793 46.000046239627 46.000046239627 92.000092479255 -49.257955084466 -4.189189501493 -53.447144585959 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 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 -681.8177 -681.5627 -681.5223 -532.2459 -532.0172 -531.3224 -531.1293 -531.1186 -530.9170 -192.1435 -35.6411 -34.3958 -34.2384 -32.6321 -32.4333 -31.1996 -31.1307 -30.9019 -30.4488 -17.8045 -17.7077 -17.5734 -17.5473 -17.4793 -16.7866 -16.7400 -16.6910 -16.0338 -15.2326 -15.1708 -14.0086 -13.7135 -13.2798 -13.1357 -12.8600 -12.8337 -12.7546 -12.6140 -12.0958 -12.0780 -11.5335 -11.4358 -11.1215 -11.0086 -10.9054 -10.6153 2.8222 3.2773 4.0426 4.4615 4.6417 4.9296 5.6955 6.2042 7.1098 7.3520 8.0134 8.3200 8.6442 8.6902 9.5123 10.0510 10.7889 11.8365 13.0534 13.7004 14.8936 20.9503 21.4100 21.6416 21.8694 22.9565 23.3394 23.7359 24.1170 24.6840 24.9598 25.4822 25.8178 25.9020 26.2876 26.4514 27.0783 27.7417 28.0385 28.1371 29.1623 29.6550 30.2508 30.6399 31.0645 31.3405 31.6641 31.7617 31.9854 32.0991 32.3627 32.6248 32.9427 33.1431 33.4357 34.0519 34.4224 34.5117 35.2123 35.4717 36.0387 36.5908 37.0434 37.6686 38.7492 39.1216 39.7416 40.3085 42.2252 44.8753 45.9661 46.1405 46.2158 46.2813 46.3765 46.5814 47.1085 47.4356 47.4425 47.5327 47.7498 47.7527 47.8981 48.0574 48.7569 48.8465 48.9866 49.3341 49.4522 49.5990 49.9558 50.3602 51.6118 51.8759 52.2332 53.4183 55.2632 56.1357 61.3940 64.6077 65.7827 66.6671 66.9967 67.4126 67.7882 68.2132 68.4881 70.1889 72.1130 72.1917 72.8795 73.5686 76.0347 76.4825 79.1491 79.6342 83.8145 87.7192 88.8333 88.9501 270.3094 687.9214 688.8670 692.6501 694.7568 697.0573 697.3740 890.2427 891.4269 899.2547 1.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 B F F F O H H H H H O H O H H H O H O H O H H 0.719901 -0.403651 -0.400050 -0.409494 -0.785217 0.515039 0.541667 0.491344 0.501876 0.488130 -0.849362 0.520962 -0.855235 0.524969 0.524713 0.519882 -0.888116 0.489190 -0.854638 0.494566 -0.874811 0.489294 0.499041 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 B F F F O H H H H H O H O H H H O H O H O H H 4.2801 9.4037 9.4001 9.4095 8.7852 0.4850 0.4583 0.5087 0.4981 0.5119 8.8494 0.4790 8.8552 0.4750 0.4753 0.4801 8.8881 0.5108 8.8546 0.5054 8.8748 0.5107 0.5010 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 1.0000 0.7199 -0.4037 -0.4001 -0.4095 -0.7852 0.5150 0.5417 0.4913 0.5019 0.4881 -0.8494 0.5210 -0.8552 0.5250 0.5247 0.5199 -0.8881 0.4892 -0.8546 0.4946 -0.8748 0.4893 0.4990 3.6368 0.9974 1.0002 0.9990 1.8882 0.7254 0.7256 0.7523 0.7649 0.7743 1.7665 0.7185 1.7505 0.7411 0.7448 0.7515 1.6991 0.7471 1.7361 0.7411 1.7101 0.7466 0.7323 3.6368 0.9974 1.0002 0.9990 1.8882 0.7254 0.7256 0.7523 0.7649 0.7743 1.7665 0.7185 1.7505 0.7411 0.7448 0.7515 1.6991 0.7471 1.7361 0.7411 1.7101 0.7466 0.7323 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.9441 0.9629 0.8808 0.7709 0.2270 0.1175 0.7245 0.7203 0.4939 0.7296 0.6427 0.6889 0.7166 0.5035 0.4741 0.5093 0.2671 0.2411 0.2413 0.7466 0.7415 0.7471 0 1 0 2 0 3 0 4 4 6 4 8 4 22 5 12 6 10 7 18 8 16 9 20 10 11 10 14 12 13 12 15 13 16 14 18 15 20 16 17 18 19 20 21 -0.008351563 -782.103551129640 2.21494 -0.86889 1.34605 11.36043 -9.25034 2.11008 3.58837 -3.07293 0.51544 2.55538 6.49526 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 B F F F O H H H H H O H O H H H O H O 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 4 163.80260959999998 AuxInfo=1/0/N:1,2,3,4,5;13;11;19;17;21/E:(2,3,4);;;;;/CRV:1.4;2*1.3;;;/rA:23nB4FFFOHHHHHO3HO3HHHOHOHOHH/rB:s1;s1;s1;s1;;;;;;s7;s11;s6;s13;s11;s13;s9;s17;s8;s19;s10;s21;s5;/rC:-.041,-1.0159,-.4876;.7452,-2.1288,-.8106;-1.2924,-1.1467,-1.0829;-.1821,-.9392,.9118;.6152,.2407,-.9193;-3.5674,.9282,-.6263;1.8919,.52,-.2798;2.9964,-2.2134,.3643;-.453,1.6846,-.9238;-1.7273,-.1587,1.8113;2.8293,.6686,.1621;2.6906,1.1092,1.0145;-3.1904,1.5642,.0021;-2.2854,1.9456,-.4272;3.2311,-.283,.352;-2.9409,1.0355,.8679;-1.0986,2.424,-.9587;-.7492,3.0983,-.362;3.7227,-1.6165,.5912;4.413,-1.8172,-.0536;-2.538,.3089,2.0627;-3.1882,-.3841,2.2305;.8064,.2319,-1.868; 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 633 RIJ-ON(X) (HFX calculated with O(N)) on functions 633 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 1 Mult 1 NEL 92 Dim 176 ENuc 679.6210239889 Eh CNVDIIS on DIISMaxIt 12 DIISStart 0.200000 DIISMaxEq 5 DIISBfac 1.050 DIISMaxC 10.000 CNVTRAH auto Auto Start mean grad. ratio tolernc. 1.125000 Auto Start start iteration 1 Auto Start num. interpolation iter. 10 iterations 16 iterations Maxiter - #DIIS iter Number of Davidson start vectors 2 Converg. threshold I (grad. norm) 1.000e-04 Converg. threshold II (energy diff.) 1.000e-05 Micro threshold 0.100 Minimum threshold for Micro iter. 0.010 NR start threshold (gradient norm) 0.001 Initial trust radius 0.400 Minimum AH scaling param. (alpha) 1.000 Maximum AH scaling param. (alpha) 1000.000 Orbital update algorithm Taylor David. guess on Maximum white noise 0.010 Quad. conv. algorithm NR COSX micro iterations for RIJONX calc off CNVSOSCF off CNVShift on LevelShift 0.2500 ShiftErr 0.0010 CNVZerner off CNVDamp on DampFac 0.7000 DampMax 0.9800 DampMin 0.0000 DampErr 0.1000 CNVRico off MaxIter 125 SCFMode Direct Integral package SHARK and LIBINT hybrid scheme DirectResetFreq 20 Thresh 1.000e-09 Eh TCut 1.000e-10 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-05 Eh 1-El. energy change 1.000e-02 Eh TolErr 5.000e-04 Smallest eigenvalue 1.951e-02 Time for diagonalization 0.005 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.009 sec Total time needed 0.015 sec 1 1 pbeh-3c DEFGRID2 loosescf smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 cpcm smd true smdsolvent "WATER" 163.80260959999998 AuxInfo=1/0/N:1,2,3,4,5;13;11;19;17;21/E:(2,3,4);;;;;/CRV:1.4;2*1.3;;;/rA:23nB4FFFOHHHHHO3HO3HHHOHOHOHH/rB:s1;s1;s1;s1;;;;;;s7;s11;s6;s13;s11;s13;s9;s17;s8;s19;s10;s21;s5;/rC:-.041,-1.0159,-.4876;.7452,-2.1288,-.8106;-1.2924,-1.1467,-1.0829;-.1821,-.9392,.9118;.6152,.2407,-.9193;-3.5674,.9282,-.6263;1.8919,.52,-.2798;2.9964,-2.2134,.3643;-.453,1.6846,-.9238;-1.7273,-.1587,1.8113;2.8293,.6686,.1621;2.6906,1.1092,1.0145;-3.1904,1.5642,.0021;-2.2854,1.9456,-.4272;3.2311,-.283,.352;-2.9409,1.0355,.8679;-1.0986,2.424,-.9587;-.7492,3.0983,-.362;3.7227,-1.6165,.5912;4.413,-1.8172,-.0536;-2.538,.3089,2.0627;-3.1882,-.3841,2.2305;.8064,.2319,-1.868; 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 1630 GEPOL Volume 1057.0111 GEPOL Surface-area 792.0701 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.2s -782.16784756 679.62102399 -1461.78887155 -2423.49738430 961.70851275 -0.15900735 -1559.36766144 777.19981388 2.00639222 46.000049201762 46.000049201762 92.000098403523 -49.257544374957 -4.189134358416 -53.446678733373 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 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 -681.8087 -681.5581 -681.5257 -532.2465 -532.0237 -531.3246 -531.1325 -531.1083 -530.9265 -192.1490 -35.6298 -34.3849 -34.2349 -32.6317 -32.4370 -31.2055 -31.1278 -30.9017 -30.4525 -17.7934 -17.7101 -17.5762 -17.5469 -17.4754 -16.7860 -16.7356 -16.6986 -16.0303 -15.2271 -15.1625 -14.0105 -13.7086 -13.2846 -13.1285 -12.8565 -12.8351 -12.7488 -12.6162 -12.0927 -12.0711 -11.5317 -11.4368 -11.1257 -11.0103 -10.9044 -10.6201 2.8208 3.2772 4.0385 4.4606 4.6392 4.9335 5.6939 6.1931 7.1071 7.3602 8.0021 8.3252 8.6269 8.6908 9.5331 10.0563 10.7628 11.8221 13.0487 13.6964 14.8786 20.9660 21.4291 21.6648 21.8603 22.9559 23.3445 23.7496 24.1130 24.6803 24.9652 25.4721 25.8247 25.9065 26.2756 26.4523 27.0793 27.7406 28.0559 28.1669 29.1676 29.6551 30.2783 30.6555 31.0822 31.3379 31.6534 31.7720 31.9704 32.1069 32.3666 32.6356 32.9500 33.1835 33.4073 34.0386 34.3511 34.4979 35.2033 35.4351 36.0533 36.5898 36.9944 37.6645 38.6879 39.1216 39.7264 40.2680 42.2507 44.8647 45.9482 46.1384 46.2023 46.2677 46.3498 46.5836 47.0949 47.4402 47.4482 47.5298 47.7337 47.7617 47.9013 48.0518 48.7746 48.8417 48.9587 49.3280 49.4538 49.6070 49.9464 50.3658 51.5885 51.8824 52.2360 53.4018 55.2521 56.1417 61.3676 64.6162 65.7805 66.6065 66.9966 67.4072 67.7962 68.2336 68.4984 70.1868 72.1098 72.1687 72.8237 73.6552 76.0612 76.4627 79.1348 79.6316 83.8200 87.7031 88.8131 88.9197 270.2680 687.9079 688.8650 692.6546 694.8192 697.0823 697.4032 890.2232 891.4195 899.2438 1.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 B F F F O H H H H H O H O H H H O H O H O H H 0.720958 -0.404585 -0.399736 -0.410643 -0.785352 0.515246 0.541714 0.491608 0.502084 0.488098 -0.849516 0.520893 -0.855216 0.524856 0.524997 0.519918 -0.888796 0.488927 -0.854312 0.494648 -0.874406 0.489348 0.499269 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 B F F F O H H H H H O H O H H H O H O H O H H 4.2790 9.4046 9.3997 9.4106 8.7854 0.4848 0.4583 0.5084 0.4979 0.5119 8.8495 0.4791 8.8552 0.4751 0.4750 0.4801 8.8888 0.5111 8.8543 0.5054 8.8744 0.5107 0.5007 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 1.0000 0.7210 -0.4046 -0.3997 -0.4106 -0.7854 0.5152 0.5417 0.4916 0.5021 0.4881 -0.8495 0.5209 -0.8552 0.5249 0.5250 0.5199 -0.8888 0.4889 -0.8543 0.4946 -0.8744 0.4893 0.4993 3.6358 0.9962 1.0008 0.9972 1.8889 0.7250 0.7256 0.7519 0.7647 0.7741 1.7663 0.7185 1.7503 0.7413 0.7444 0.7515 1.6983 0.7474 1.7367 0.7410 1.7104 0.7466 0.7320 3.6358 0.9962 1.0008 0.9972 1.8889 0.7250 0.7256 0.7519 0.7647 0.7741 1.7663 0.7185 1.7503 0.7413 0.7444 0.7515 1.6983 0.7474 1.7367 0.7410 1.7104 0.7466 0.7320 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.9432 0.9638 0.8803 0.7703 0.2267 0.1190 0.7242 0.7203 0.4942 0.7298 0.6411 0.6900 0.7167 0.5026 0.4737 0.5098 0.2678 0.2415 0.2407 0.7468 0.7414 0.7471 0 1 0 2 0 3 0 4 4 6 4 8 4 22 5 12 6 10 7 18 8 16 9 20 10 11 10 14 12 13 12 15 13 16 14 18 15 20 16 17 18 19 20 21 -0.008353504 -782.103557995748 2.14279 -0.82876 1.31403 11.44935 -9.32103 2.12832 3.59677 -3.08731 0.50945 2.55264 6.48829 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 B F F F O H H H H H O H O H H H O H O 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 4 163.80260959999998 AuxInfo=1/0/N:1,2,3,4,5;13;11;19;17;21/E:(2,3,4);;;;;/CRV:1.4;2*1.3;;;/rA:23nB4FFFOHHHHHO3HO3HHHOHOHOHH/rB:s1;s1;s1;s1;;;;;;s7;s11;s6;s13;s11;s13;s9;s17;s8;s19;s10;s21;s5;/rC:-.0392,-1.0229,-.4885;.7521,-2.1287,-.8192;-1.2943,-1.1599,-1.0738;-.1685,-.9499,.9116;.6073,.2376,-.9238;-3.573,.948,-.622;1.8835,.5214,-.2826;2.9964,-2.2119,.3727;-.4525,1.6825,-.9254;-1.7221,-.1647,1.8083;2.8197,.6698,.161;2.6782,1.1113,1.0129;-3.1855,1.5748,.0088;-2.2799,1.951,-.4243;3.2239,-.2809,.3539;-2.9346,1.0352,.8674;-1.0943,2.4258,-.9597;-.74,3.0992,-.3653;3.7192,-1.6111,.5966;4.4103,-1.8103,-.0475;-2.5327,.303,2.0602;-3.1838,-.3906,2.2214;.7979,.2278,-1.8723; 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 633 RIJ-ON(X) (HFX calculated with O(N)) on functions 633 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 1 Mult 1 NEL 92 Dim 176 ENuc 679.7438417233 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 1.953e-02 Time for diagonalization 0.005 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 0.016 sec 1 1 pbeh-3c DEFGRID2 loosescf smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 cpcm smd true smdsolvent "WATER" 163.80260959999998 AuxInfo=1/0/N:1,2,3,4,5;13;11;19;17;21/E:(2,3,4);;;;;/CRV:1.4;2*1.3;;;/rA:23nB4FFFOHHHHHO3HO3HHHOHOHOHH/rB:s1;s1;s1;s1;;;;;;s7;s11;s6;s13;s11;s13;s9;s17;s8;s19;s10;s21;s5;/rC:-.0392,-1.0229,-.4885;.7521,-2.1287,-.8192;-1.2943,-1.1599,-1.0738;-.1685,-.9499,.9116;.6073,.2376,-.9238;-3.573,.948,-.622;1.8835,.5214,-.2826;2.9964,-2.2119,.3727;-.4525,1.6825,-.9254;-1.7221,-.1647,1.8083;2.8197,.6698,.161;2.6782,1.1113,1.0129;-3.1855,1.5748,.0088;-2.2799,1.951,-.4243;3.2239,-.2809,.3539;-2.9346,1.0352,.8674;-1.0943,2.4258,-.9597;-.74,3.0992,-.3653;3.7192,-1.6111,.5966;4.4103,-1.8103,-.0475;-2.5327,.303,2.0602;-3.1838,-.3906,2.2214;.7979,.2278,-1.8723; 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 1634 GEPOL Volume 1056.6123 GEPOL Surface-area 792.1616 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.2s -782.16783323 679.74384172 -1461.91167495 -2423.73558249 961.82390754 -0.15916583 -1559.37192177 777.20408854 2.00638667 46.000049082966 46.000049082966 92.000098165933 -49.258136638706 -4.189214413536 -53.447351052242 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 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 -681.8004 -681.5529 -681.5251 -532.2467 -532.0247 -531.3231 -531.1366 -531.1023 -530.9218 -192.1390 -35.6316 -34.3826 -34.2377 -32.6290 -32.4388 -31.2129 -31.1283 -30.9027 -30.4488 -17.7829 -17.7125 -17.5747 -17.5470 -17.4746 -16.7961 -16.7367 -16.6960 -16.0297 -15.2300 -15.1627 -14.0107 -13.7075 -13.2881 -13.1270 -12.8558 -12.8344 -12.7460 -12.6191 -12.0916 -12.0679 -11.5301 -11.4323 -11.1280 -11.0123 -10.9050 -10.6154 2.8210 3.2797 4.0381 4.4618 4.6388 4.9391 5.6980 6.1882 7.1065 7.3640 8.0004 8.3275 8.6330 8.6937 9.5417 10.0574 10.7609 11.8234 13.0664 13.7170 14.8990 20.9698 21.4385 21.6772 21.8536 22.9526 23.3525 23.7554 24.1105 24.6792 24.9716 25.4719 25.8337 25.9100 26.2714 26.4486 27.0813 27.7417 28.0753 28.1751 29.1741 29.6563 30.2935 30.6621 31.0912 31.3346 31.6416 31.7830 31.9639 32.1089 32.3597 32.6428 32.9590 33.2034 33.3849 34.0291 34.3042 34.4918 35.1951 35.4160 36.0650 36.5914 36.9818 37.6643 38.6745 39.1434 39.7268 40.2451 42.2684 44.8796 45.9586 46.1413 46.1976 46.2649 46.3414 46.5965 47.0895 47.4335 47.4511 47.5246 47.7275 47.7714 47.9111 48.0568 48.8011 48.8434 48.9736 49.3227 49.4533 49.6253 49.9548 50.3779 51.5693 51.8908 52.2406 53.3961 55.2633 56.1781 61.3702 64.6320 65.8268 66.5837 67.0047 67.4297 67.8097 68.2477 68.5127 70.2071 72.1270 72.1803 72.7853 73.6982 76.0507 76.4364 79.1311 79.6232 83.8439 87.7419 88.8417 88.9262 270.2903 687.9051 688.8650 692.6580 694.8435 697.0794 697.4205 890.2501 891.4355 899.2812 1.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 B F F F O H H H H H O H O H H H O H O H O H H 0.719920 -0.404130 -0.399486 -0.410457 -0.785495 0.515243 0.541684 0.491768 0.502104 0.488107 -0.849618 0.520856 -0.855220 0.524822 0.525184 0.519838 -0.888953 0.488864 -0.854129 0.494733 -0.874124 0.489330 0.499160 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 B F F F O H H H H H O H O H H H O H O H O H H 4.2801 9.4041 9.3995 9.4105 8.7855 0.4848 0.4583 0.5082 0.4979 0.5119 8.8496 0.4791 8.8552 0.4752 0.4748 0.4802 8.8890 0.5111 8.8541 0.5053 8.8741 0.5107 0.5008 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 1.0000 0.7199 -0.4041 -0.3995 -0.4105 -0.7855 0.5152 0.5417 0.4918 0.5021 0.4881 -0.8496 0.5209 -0.8552 0.5248 0.5252 0.5198 -0.8890 0.4889 -0.8541 0.4947 -0.8741 0.4893 0.4992 3.6373 0.9966 1.0013 0.9972 1.8889 0.7249 0.7257 0.7517 0.7648 0.7739 1.7662 0.7186 1.7502 0.7413 0.7441 0.7515 1.6982 0.7475 1.7371 0.7409 1.7107 0.7465 0.7321 3.6373 0.9966 1.0013 0.9972 1.8889 0.7249 0.7257 0.7517 0.7648 0.7739 1.7662 0.7186 1.7502 0.7413 0.7441 0.7515 1.6982 0.7475 1.7371 0.7409 1.7107 0.7465 0.7321 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.9439 0.9645 0.8811 0.7699 0.2265 0.1197 0.7243 0.7205 0.4946 0.7298 0.6404 0.6906 0.7167 0.5019 0.4732 0.5101 0.2684 0.2419 0.2404 0.7469 0.7413 0.7471 0 1 0 2 0 3 0 4 4 6 4 8 4 22 5 12 6 10 7 18 8 16 9 20 10 11 10 14 12 13 12 15 13 16 14 18 15 20 16 17 18 19 20 21 -0.008355693 -782.103571569474 2.09864 -0.80225 1.29639 11.51402 -9.37022 2.14380 3.59238 -3.09005 0.50232 2.55516 6.49470 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 B F F F O H H H H H O H O H H H O H O 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 4 163.80260959999998 AuxInfo=1/0/N:1,2,3,4,5;13;11;19;17;21/E:(2,3,4);;;;;/CRV:1.4;2*1.3;;;/rA:23nB4FFFOHHHHHO3HO3HHHOHOHOHH/rB:s1;s1;s1;s1;;;;;;s7;s11;s6;s13;s11;s13;s9;s17;s8;s19;s10;s21;s5;/rC:-.0366,-1.0338,-.4884;.7586,-2.1314,-.8288;-1.2976,-1.1775,-1.0586;-.1491,-.9626,.9115;.5981,.2304,-.9315;-3.5823,.9784,-.6126;1.8728,.5244,-.2876;2.9944,-2.2074,.3844;-.4516,1.6783,-.9302;-1.7147,-.1747,1.7999;2.8059,.6734,.1606;2.659,1.1148,1.0119;-3.1783,1.5926,.02;-2.2707,1.9591,-.4194;3.2144,-.2758,.3568;-2.9268,1.0394,.8695;-1.0875,2.4269,-.9608;-.7243,3.0982,-.3697;3.7136,-1.6017,.6035;4.4059,-1.7996,-.0394;-2.5256,.2916,2.0548;-3.1767,-.4048,2.2043;.7869,.2181,-1.88; 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 633 RIJ-ON(X) (HFX calculated with O(N)) on functions 633 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 1 Mult 1 NEL 92 Dim 176 ENuc 679.9973573598 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 1.957e-02 Time for diagonalization 0.006 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 0.016 sec 1 1 pbeh-3c DEFGRID2 loosescf smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 cpcm smd true smdsolvent "WATER" 163.80260959999998 AuxInfo=1/0/N:1,2,3,4,5;13;11;19;17;21/E:(2,3,4);;;;;/CRV:1.4;2*1.3;;;/rA:23nB4FFFOHHHHHO3HO3HHHOHOHOHH/rB:s1;s1;s1;s1;;;;;;s7;s11;s6;s13;s11;s13;s9;s17;s8;s19;s10;s21;s5;/rC:-.0366,-1.0338,-.4884;.7586,-2.1314,-.8288;-1.2976,-1.1775,-1.0586;-.1491,-.9626,.9115;.5981,.2304,-.9315;-3.5823,.9784,-.6126;1.8728,.5244,-.2876;2.9944,-2.2074,.3844;-.4516,1.6783,-.9302;-1.7147,-.1747,1.7999;2.8059,.6734,.1606;2.659,1.1148,1.0119;-3.1783,1.5926,.02;-2.2707,1.9591,-.4194;3.2144,-.2758,.3568;-2.9268,1.0394,.8695;-1.0875,2.4269,-.9608;-.7243,3.0982,-.3697;3.7136,-1.6017,.6035;4.4059,-1.7996,-.0394;-2.5256,.2916,2.0548;-3.1767,-.4048,2.2043;.7869,.2181,-1.88; 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 1634 GEPOL Volume 1055.9199 GEPOL Surface-area 792.1640 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.2s -782.16782031 679.99735736 -1462.16517767 -2424.23469469 962.06951701 -0.15931785 -1559.37992117 777.21210085 2.00637628 46.000047978658 46.000047978658 92.000095957316 -49.259128566859 -4.189359078828 -53.448487645687 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 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 -681.7957 -681.5506 -681.5208 -532.2446 -532.0243 -531.3251 -531.1390 -531.1007 -530.9104 -192.1229 -35.6400 -34.3849 -34.2436 -32.6252 -32.4369 -31.2207 -31.1292 -30.9029 -30.4396 -17.7727 -17.7148 -17.5706 -17.5468 -17.4743 -16.8115 -16.7417 -16.6855 -16.0300 -15.2368 -15.1674 -14.0107 -13.7078 -13.2927 -13.1260 -12.8563 -12.8320 -12.7434 -12.6224 -12.0907 -12.0670 -11.5287 -11.4238 -11.1312 -11.0144 -10.9055 -10.6055 2.8201 3.2823 4.0365 4.4642 4.6376 4.9462 5.7015 6.1852 7.1058 7.3685 8.0013 8.3305 8.6471 8.7004 9.5528 10.0614 10.7617 11.8266 13.0974 13.7541 14.9378 20.9719 21.4431 21.6906 21.8433 22.9466 23.3621 23.7592 24.1057 24.6761 24.9815 25.4694 25.8441 25.9128 26.2655 26.4337 27.0785 27.7447 28.1139 28.1827 29.1809 29.6616 30.3138 30.6674 31.1074 31.3328 31.6238 31.8025 31.9573 32.1122 32.3439 32.6523 32.9717 33.2272 33.3551 34.0172 34.2432 34.4901 35.1822 35.3938 36.0741 36.5886 36.9723 37.6652 38.6597 39.1762 39.7334 40.2176 42.2894 44.9032 45.9760 46.1482 46.1945 46.2648 46.3438 46.6161 47.0852 47.4250 47.4498 47.5176 47.7241 47.7804 47.9175 48.0708 48.8366 48.8552 49.0082 49.3148 49.4549 49.6530 49.9779 50.4094 51.5456 51.9083 52.2478 53.3947 55.2875 56.2315 61.3739 64.6455 65.9026 66.5681 67.0106 67.4611 67.8257 68.2573 68.5304 70.2371 72.1477 72.2027 72.7414 73.7491 76.0384 76.4159 79.1354 79.6163 83.8799 87.8103 88.8780 88.9626 270.3348 687.9004 688.8731 692.6615 694.8684 697.0653 697.4321 890.2974 891.4646 899.3430 1.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 B F F F O H H H H H O H O H H H O H O H O H H 0.718013 -0.402948 -0.399419 -0.409752 -0.785803 0.515205 0.541544 0.492114 0.502143 0.488159 -0.849680 0.520813 -0.855420 0.524933 0.525453 0.519717 -0.889044 0.488938 -0.854037 0.494913 -0.873944 0.489217 0.498884 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 B F F F O H H H H H O H O H H H O H O H O H H 4.2820 9.4029 9.3994 9.4098 8.7858 0.4848 0.4585 0.5079 0.4979 0.5118 8.8497 0.4792 8.8554 0.4751 0.4745 0.4803 8.8890 0.5111 8.8540 0.5051 8.8739 0.5108 0.5011 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 1.0000 0.7180 -0.4029 -0.3994 -0.4098 -0.7858 0.5152 0.5415 0.4921 0.5021 0.4882 -0.8497 0.5208 -0.8554 0.5249 0.5255 0.5197 -0.8890 0.4889 -0.8540 0.4949 -0.8739 0.4892 0.4989 3.6401 0.9980 1.0014 0.9979 1.8887 0.7248 0.7261 0.7513 0.7649 0.7737 1.7661 0.7186 1.7498 0.7410 0.7436 0.7517 1.6981 0.7474 1.7374 0.7408 1.7109 0.7466 0.7324 3.6401 0.9980 1.0014 0.9979 1.8887 0.7248 0.7261 0.7513 0.7649 0.7737 1.7661 0.7186 1.7498 0.7410 0.7436 0.7517 1.6981 0.7474 1.7374 0.7408 1.7109 0.7466 0.7324 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9457 0.9649 0.8823 0.7692 0.2260 0.1206 0.7246 0.7207 0.4953 0.7296 0.6396 0.6910 0.7167 0.5009 0.4720 0.5108 0.2693 0.2424 0.2398 0.7468 0.7411 0.7472 0 1 0 2 0 3 0 4 4 6 4 8 4 22 5 12 6 10 7 18 8 16 9 20 10 11 10 14 12 13 12 15 13 16 14 18 15 20 16 17 18 19 20 21 -0.008360209 -782.103572424073 2.04296 -0.76609 1.27687 11.60639 -9.43984 2.16655 3.57106 -3.08472 0.48634 2.56142 6.51060 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 B F F F O H H H H H O H O H H H O H O 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 4 163.80260959999998 AuxInfo=1/0/N:1,2,3,4,5;13;11;19;17;21/E:(2,3,4);;;;;/CRV:1.4;2*1.3;;;/rA:23nB4FFFOHHHHHO3HO3HHHOHOHOHH/rB:s1;s1;s1;s1;;;;;;s7;s11;s6;s13;s11;s13;s9;s17;s8;s19;s10;s21;s5;/rC:-.0366,-1.0338,-.4884;.7586,-2.1314,-.8288;-1.2976,-1.1775,-1.0586;-.1491,-.9626,.9115;.5981,.2304,-.9315;-3.5823,.9784,-.6126;1.8728,.5244,-.2876;2.9944,-2.2074,.3844;-.4516,1.6783,-.9302;-1.7147,-.1747,1.7999;2.8059,.6734,.1606;2.659,1.1148,1.0119;-3.1783,1.5926,.02;-2.2707,1.9591,-.4194;3.2144,-.2758,.3568;-2.9268,1.0394,.8695;-1.0875,2.4269,-.9608;-.7243,3.0982,-.3697;3.7136,-1.6017,.6035;4.4059,-1.7996,-.0394;-2.5256,.2916,2.0548;-3.1767,-.4048,2.2043;.7869,.2181,-1.88; 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 633 RIJ-ON(X) (HFX calculated with O(N)) on functions 633 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 1 Mult 1 NEL 92 Dim 176 ENuc 679.9973573598 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 1.957e-02 Time for diagonalization 0.005 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.015 sec Total time needed 0.021 sec 1 1 pbeh-3c DEFGRID2 loosescf smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 cpcm smd true smdsolvent "WATER" 163.80260959999998 AuxInfo=1/0/N:1,2,3,4,5;13;11;19;17;21/E:(2,3,4);;;;;/CRV:1.4;2*1.3;;;/rA:23nB4FFFOHHHHHO3HO3HHHOHOHOHH/rB:s1;s1;s1;s1;;;;;;s7;s11;s6;s13;s11;s13;s9;s17;s8;s19;s10;s21;s5;/rC:-.0366,-1.0338,-.4884;.7586,-2.1314,-.8288;-1.2976,-1.1775,-1.0586;-.1491,-.9626,.9115;.5981,.2304,-.9315;-3.5823,.9784,-.6126;1.8728,.5244,-.2876;2.9944,-2.2074,.3844;-.4516,1.6783,-.9302;-1.7147,-.1747,1.7999;2.8059,.6734,.1606;2.659,1.1148,1.0119;-3.1783,1.5926,.02;-2.2707,1.9591,-.4194;3.2144,-.2758,.3568;-2.9268,1.0394,.8695;-1.0875,2.4269,-.9608;-.7243,3.0982,-.3697;3.7136,-1.6017,.6035;4.4059,-1.7996,-.0394;-2.5256,.2916,2.0548;-3.1767,-.4048,2.2043;.7869,.2181,-1.88; 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 1634 GEPOL Volume 1055.9199 GEPOL Surface-area 792.1640 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.2s -782.16782082 679.99735736 -1462.16517818 -2424.23487323 962.06969505 -0.15931828 -1559.37996832 777.21214750 2.00637622 46.000047981521 46.000047981521 92.000095963041 -49.259129529307 -4.189359430065 -53.448488959372 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 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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36.5882 36.9719 37.6649 38.6589 39.1761 39.7330 40.2174 42.2895 44.9028 45.9757 46.1491 46.1951 46.2654 46.3446 46.6163 47.0834 47.4252 47.4493 47.5161 47.7246 47.7799 47.9171 48.0704 48.8359 48.8545 49.0076 49.3152 49.4563 49.6531 49.9775 50.4098 51.5453 51.9079 52.2477 53.3948 55.2872 56.2310 61.3731 64.6435 65.9018 66.5683 67.0101 67.4609 67.8262 68.2580 68.5299 70.2363 72.1465 72.2014 72.7416 73.7488 76.0382 76.4175 79.1353 79.6177 83.8792 87.8095 88.8768 88.9617 270.3326 687.8969 688.8748 692.6610 694.8675 697.0651 697.4366 890.2964 891.4638 899.3421 1.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 B F F F O H H H H H O H O H H H O H O H O H H 0.717973 -0.402961 -0.399391 -0.409745 -0.785781 0.515174 0.541541 0.492168 0.502154 0.488152 -0.849662 0.520805 -0.855305 0.524901 0.525465 0.519680 -0.889070 0.488942 -0.854157 0.494962 -0.873931 0.489201 0.498882 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 B F F F O H H H H H O H O H H H O H O H O H H 4.2820 9.4030 9.3994 9.4097 8.7858 0.4848 0.4585 0.5078 0.4978 0.5118 8.8497 0.4792 8.8553 0.4751 0.4745 0.4803 8.8891 0.5111 8.8542 0.5050 8.8739 0.5108 0.5011 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 1.0000 0.7180 -0.4030 -0.3994 -0.4097 -0.7858 0.5152 0.5415 0.4922 0.5022 0.4882 -0.8497 0.5208 -0.8553 0.5249 0.5255 0.5197 -0.8891 0.4889 -0.8542 0.4950 -0.8739 0.4892 0.4989 3.6402 0.9980 1.0014 0.9979 1.8887 0.7248 0.7261 0.7512 0.7649 0.7737 1.7661 0.7186 1.7499 0.7410 0.7436 0.7517 1.6980 0.7474 1.7372 0.7407 1.7109 0.7466 0.7324 3.6402 0.9980 1.0014 0.9979 1.8887 0.7248 0.7261 0.7512 0.7649 0.7737 1.7661 0.7186 1.7499 0.7410 0.7436 0.7517 1.6980 0.7474 1.7372 0.7407 1.7109 0.7466 0.7324 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9456 0.9649 0.8823 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