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:.0401,-.2113,-.9759;-1.165,-.6786,-1.4985;.0134,1.1933,-.9403;.2125,-.6939,.3393;1.1701,-.7101,-1.7651;-1.315,-.4673,1.4438;2.4355,-.3129,-1.4298;3.9729,-1.1197,1.5589;-4.1155,-1.8491,.4166;-1.324,2.7464,2.021;3.4364,-.0354,-1.1414;3.5594,.9018,-1.3571;-2.1511,-.0763,1.7654;-2.9054,-.4357,1.1393;3.5028,-.1247,-.1097;-2.0496,.9536,1.607;-3.9379,-.9203,.2241;-3.5327,-.9225,-.6523;3.5417,-.2799,1.3586;2.6284,-.4004,1.6447;-1.8351,2.358,1.3014;-1.2317,2.3408,.5461;1.0494,-.5745,-2.7136; 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 669.5853903140 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 0.012 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 0.026 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:.0401,-.2113,-.9759;-1.165,-.6786,-1.4985;.0134,1.1933,-.9403;.2125,-.6939,.3393;1.1701,-.7101,-1.7651;-1.315,-.4673,1.4438;2.4355,-.3129,-1.4298;3.9729,-1.1197,1.5589;-4.1155,-1.8491,.4166;-1.324,2.7464,2.021;3.4364,-.0354,-1.1414;3.5594,.9018,-1.3571;-2.1511,-.0763,1.7654;-2.9054,-.4357,1.1393;3.5028,-.1247,-.1097;-2.0496,.9536,1.607;-3.9379,-.9203,.2241;-3.5327,-.9225,-.6523;3.5417,-.2799,1.3586;2.6284,-.4004,1.6447;-1.8351,2.358,1.3014;-1.2317,2.3408,.5461;1.0494,-.5745,-2.7136; 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 1061.2804 GEPOL Surface-area 792.2016 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.2s -782.16393992 669.58539031 -1451.74933024 -2404.00572801 952.25639778 -0.14663625 -1559.38065988 777.21671996 2.00636530 45.999994337597 45.999994337597 91.999988675193 -49.258242747128 -4.186328189929 -53.444570937057 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 -681.9071 -681.6283 -681.6146 -532.1471 -532.0373 -531.2501 -531.2493 -531.2061 -530.7001 -192.1700 -35.6915 -34.4577 -34.2900 -32.5753 -32.4229 -31.2303 -31.0991 -31.0239 -30.4167 -17.8111 -17.6705 -17.6305 -17.5546 -17.3074 -16.7794 -16.7473 -16.7085 -16.0588 -15.2940 -15.1986 -13.9310 -13.7689 -13.2636 -13.1813 -12.9151 -12.8885 -12.7459 -12.6031 -12.1862 -12.1262 -11.5957 -11.4027 -11.1810 -11.0325 -10.9367 -10.4940 2.9038 3.2782 3.8706 4.1994 4.7760 5.2245 5.7352 5.9097 5.9966 7.7708 7.9522 8.1599 8.3269 9.3106 9.4067 9.7399 10.3680 12.6519 12.6700 13.3183 14.8315 20.8086 21.5928 21.7127 21.7853 22.6042 22.9885 23.8112 24.0620 24.2792 24.8895 25.5155 25.7543 25.9611 26.0963 26.6960 26.8124 27.5377 27.9639 28.1833 28.5496 29.5978 30.0178 30.3621 30.6218 31.1933 31.4146 31.4889 31.8525 31.9466 32.1438 32.3953 32.8166 33.2345 33.7201 33.8940 33.9801 34.7091 35.4563 36.0698 36.4684 36.6956 37.2566 37.7692 37.9405 39.3055 40.4496 41.1988 42.2201 44.9972 45.8484 46.0110 46.2128 46.3800 46.5471 46.7719 47.2167 47.2598 47.4420 47.6191 47.6373 47.6842 48.0437 48.2503 48.4974 48.6548 48.8731 49.0806 49.1319 49.3535 49.7368 50.0592 51.3823 52.1087 52.1825 52.7045 53.4573 56.5358 62.1696 64.6541 64.6968 65.1019 65.7618 66.3124 67.5744 68.1448 68.8553 70.4921 71.9818 72.1378 72.2063 72.9452 76.1723 76.2643 78.6704 80.2025 82.8500 87.4886 88.8069 88.9767 270.6012 687.4194 687.9829 691.5533 694.0231 696.9565 697.3811 889.8673 890.6524 898.9093 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 0.709445 -0.400208 -0.407170 -0.414880 -0.772831 0.517273 0.542497 0.491832 0.492947 0.492719 -0.857322 0.515838 -0.864212 0.521679 0.520001 0.520925 -0.854076 0.487460 -0.854504 0.488533 -0.859495 0.487026 0.496524 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 4.2906 9.4002 9.4072 9.4149 8.7728 0.4827 0.4575 0.5082 0.5071 0.5073 8.8573 0.4842 8.8642 0.4783 0.4800 0.4791 8.8541 0.5125 8.8545 0.5115 8.8595 0.5130 0.5035 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 0.7094 -0.4002 -0.4072 -0.4149 -0.7728 0.5173 0.5425 0.4918 0.4929 0.4927 -0.8573 0.5158 -0.8642 0.5217 0.5200 0.5209 -0.8541 0.4875 -0.8545 0.4885 -0.8595 0.4870 0.4965 3.6490 1.0004 0.9981 0.9899 1.8762 0.7502 0.7193 0.7433 0.7426 0.7431 1.7508 0.7234 1.7472 0.7501 0.7512 0.7498 1.7352 0.7555 1.7323 0.7510 1.7294 0.7636 0.7350 3.6490 1.0004 0.9981 0.9899 1.8762 0.7502 0.7193 0.7433 0.7426 0.7431 1.7508 0.7234 1.7472 0.7501 0.7512 0.7498 1.7352 0.7555 1.7323 0.7510 1.7294 0.7636 0.7350 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9475 0.9215 0.8485 0.8508 0.2593 0.7253 0.6546 0.4532 0.7439 0.7430 0.7434 0.7211 0.5226 0.5148 0.5114 0.2358 0.2288 0.2404 0.7353 0.7396 0.7193 0 1 0 2 0 3 0 4 4 6 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 -0.007833592 -782.101214788681 2.12610 -0.52239 1.60371 0.99990 -1.12416 -0.12427 7.47966 -6.12948 1.35018 2.10007 5.33796 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:.0404,-.2105,-.9777;-1.1641,-.678,-1.5022;.0137,1.1935,-.9392;.2114,-.7002,.3365;1.1712,-.7067,-1.7675;-1.3112,-.4671,1.4427;2.4353,-.3107,-1.4289;3.9686,-1.1197,1.5638;-4.1164,-1.8498,.4211;-1.3203,2.7481,2.0194;3.437,-.0361,-1.141;3.5627,.9009,-1.3553;-2.1475,-.0774,1.7646;-2.9022,-.4394,1.1404;3.5048,-.1292,-.1096;-2.0492,.9526,1.6041;-3.9385,-.9208,.2287;-3.5367,-.9238,-.6491;3.5385,-.2804,1.3587;2.6237,-.3992,1.643;-1.8357,2.3581,1.3026;-1.2377,2.3469,.5429;1.0521,-.57,-2.7159; 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 669.5095155162 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 0.007 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 0.018 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:.0404,-.2105,-.9777;-1.1641,-.678,-1.5022;.0137,1.1935,-.9392;.2114,-.7002,.3365;1.1712,-.7067,-1.7675;-1.3112,-.4671,1.4427;2.4353,-.3107,-1.4289;3.9686,-1.1197,1.5638;-4.1164,-1.8498,.4211;-1.3203,2.7481,2.0194;3.437,-.0361,-1.141;3.5627,.9009,-1.3553;-2.1475,-.0774,1.7646;-2.9022,-.4394,1.1404;3.5048,-.1292,-.1096;-2.0492,.9526,1.6041;-3.9385,-.9208,.2287;-3.5367,-.9238,-.6491;3.5385,-.2804,1.3587;2.6237,-.3992,1.643;-1.8357,2.3581,1.3026;-1.2377,2.3469,.5429;1.0521,-.57,-2.7159; 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 1061.1788 GEPOL Surface-area 792.3466 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.2s -782.16383423 669.50951552 -1451.67334975 -2403.86512499 952.19177525 -0.14659983 -1559.37613732 777.21230309 2.00637089 45.999994081166 45.999994081166 91.999988162332 -49.257965428141 -4.186293119054 -53.444258547194 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 -681.9060 -681.6309 -681.6048 -532.1465 -532.0279 -531.2504 -531.2459 -531.2078 -530.7005 -192.1722 -35.6853 -34.4522 -34.2913 -32.5739 -32.4193 -31.2278 -31.0942 -31.0218 -30.4169 -17.8124 -17.6709 -17.6312 -17.5559 -17.3089 -16.7686 -16.7443 -16.7031 -16.0562 -15.2937 -15.1929 -13.9312 -13.7676 -13.2627 -13.1791 -12.9140 -12.8864 -12.7403 -12.5999 -12.1902 -12.1223 -11.5960 -11.3998 -11.1800 -11.0305 -10.9358 -10.4935 2.9033 3.2772 3.8674 4.1998 4.7769 5.2268 5.7315 5.9068 5.9944 7.7770 7.9455 8.1640 8.3273 9.3088 9.3878 9.7425 10.3831 12.6473 12.6721 13.3102 14.8198 20.8153 21.5878 21.7041 21.7926 22.5958 22.9873 23.8046 24.0590 24.2735 24.8896 25.5168 25.7528 25.9647 26.0915 26.6949 26.8186 27.5355 27.9717 28.1862 28.5402 29.5932 30.0160 30.3624 30.6221 31.1966 31.4177 31.4830 31.8641 31.9528 32.1470 32.4025 32.8151 33.2349 33.7247 33.8778 33.9715 34.7054 35.4496 36.0706 36.4766 36.6962 37.2469 37.7574 37.9436 39.2818 40.4463 41.1900 42.2214 45.0058 45.8188 46.0114 46.2057 46.3805 46.5512 46.7708 47.2197 47.2554 47.4434 47.6195 47.6367 47.6871 48.0402 48.2511 48.5011 48.6575 48.8384 49.0812 49.1418 49.3630 49.7433 50.0625 51.3930 52.1106 52.1833 52.7070 53.4514 56.5258 62.1550 64.6471 64.6950 65.0930 65.7610 66.2703 67.5728 68.1453 68.8930 70.4940 71.9754 72.1219 72.1831 72.9638 76.1862 76.2847 78.6812 80.2269 82.8349 87.4954 88.8168 88.9242 270.5862 687.4135 687.9875 691.5512 694.0164 696.9651 697.3938 889.8421 890.6587 898.9045 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 0.709960 -0.400380 -0.406828 -0.415517 -0.772953 0.517207 0.542569 0.491844 0.492975 0.492818 -0.857434 0.515800 -0.864367 0.521686 0.519961 0.521027 -0.853986 0.487495 -0.854526 0.488569 -0.859399 0.486954 0.496525 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 4.2900 9.4004 9.4068 9.4155 8.7730 0.4828 0.4574 0.5082 0.5070 0.5072 8.8574 0.4842 8.8644 0.4783 0.4800 0.4790 8.8540 0.5125 8.8545 0.5114 8.8594 0.5130 0.5035 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 0.7100 -0.4004 -0.4068 -0.4155 -0.7730 0.5172 0.5426 0.4918 0.4930 0.4928 -0.8574 0.5158 -0.8644 0.5217 0.5200 0.5210 -0.8540 0.4875 -0.8545 0.4886 -0.8594 0.4870 0.4965 3.6484 1.0001 0.9987 0.9892 1.8759 0.7504 0.7191 0.7433 0.7425 0.7430 1.7505 0.7234 1.7470 0.7501 0.7513 0.7497 1.7353 0.7554 1.7323 0.7510 1.7295 0.7635 0.7350 3.6484 1.0001 0.9987 0.9892 1.8759 0.7504 0.7191 0.7433 0.7425 0.7430 1.7505 0.7234 1.7470 0.7501 0.7513 0.7497 1.7353 0.7554 1.7323 0.7510 1.7295 0.7635 0.7350 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9475 0.9223 0.8473 0.8505 0.2594 0.7253 0.6545 0.4530 0.7439 0.7430 0.7434 0.7212 0.5225 0.5147 0.5115 0.2358 0.2289 0.2402 0.7355 0.7396 0.7196 0 1 0 2 0 3 0 4 4 6 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 -0.007831075 -782.101162364950 2.12377 -0.52257 1.60119 1.01187 -1.12536 -0.11349 7.49261 -6.14216 1.35046 2.09772 5.33198 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:.0425,-.2078,-.9827;-1.162,-.6775,-1.5066;.015,1.1951,-.9437;.213,-.7031,.3317;1.1747,-.7013,-1.7726;-1.307,-.4716,1.4348;2.4392,-.3111,-1.4319;3.9592,-1.1246,1.565;-4.116,-1.8516,.4322;-1.325,2.7547,2.0169;3.4388,-.036,-1.1364;3.5692,.8985,-1.3576;-2.1401,-.0797,1.7625;-2.9009,-.4362,1.1421;3.498,-.1223,-.1038;-2.0396,.9508,1.6057;-3.9403,-.9224,.2377;-3.5419,-.9278,-.6414;3.53,-.2841,1.3624;2.6138,-.4036,1.6446;-1.8386,2.3576,1.3014;-1.2399,2.351,.5427;1.0578,-.5655,-2.7211; 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 669.4219104769 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 1.958e-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:.0425,-.2078,-.9827;-1.162,-.6775,-1.5066;.015,1.1951,-.9437;.213,-.7031,.3317;1.1747,-.7013,-1.7726;-1.307,-.4716,1.4348;2.4392,-.3111,-1.4319;3.9592,-1.1246,1.565;-4.116,-1.8516,.4322;-1.325,2.7547,2.0169;3.4388,-.036,-1.1364;3.5692,.8985,-1.3576;-2.1401,-.0797,1.7625;-2.9009,-.4362,1.1421;3.498,-.1223,-.1038;-2.0396,.9508,1.6057;-3.9403,-.9224,.2377;-3.5419,-.9278,-.6414;3.53,-.2841,1.3624;2.6138,-.4036,1.6446;-1.8386,2.3576,1.3014;-1.2399,2.351,.5427;1.0578,-.5655,-2.7211; 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 1061.0010 GEPOL Surface-area 792.4179 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.2s -782.16385576 669.42191048 -1451.58576624 -2403.70288348 952.11711724 -0.14658418 -1559.37127600 777.20742023 2.00637724 45.999997133688 45.999997133688 91.999994267375 -49.257240842921 -4.186227158146 -53.443468001067 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 -681.9043 -681.6430 -681.6060 -532.1387 -532.0245 -531.2543 -531.2536 -531.2133 -530.6961 -192.1802 -35.6804 -34.4462 -34.2989 -32.5672 -32.4159 -31.2304 -31.0917 -31.0232 -30.4149 -17.8148 -17.6699 -17.6294 -17.5598 -17.3098 -16.7586 -16.7392 -16.7001 -16.0551 -15.2970 -15.1866 -13.9307 -13.7648 -13.2618 -13.1806 -12.9172 -12.8863 -12.7400 -12.5965 -12.1966 -12.1191 -11.5997 -11.3978 -11.1820 -11.0316 -10.9374 -10.4899 2.9024 3.2766 3.8619 4.1978 4.7778 5.2324 5.7247 5.9019 5.9920 7.7819 7.9293 8.1626 8.3282 9.3178 9.3813 9.7449 10.3744 12.6419 12.6733 13.2893 14.8036 20.8307 21.5893 21.6961 21.7909 22.5822 22.9819 23.7918 24.0550 24.2596 24.8819 25.5170 25.7473 25.9697 26.0892 26.6851 26.8302 27.5455 27.9684 28.1915 28.5301 29.5883 30.0167 30.3663 30.6214 31.2114 31.4126 31.4732 31.8560 31.9499 32.1439 32.4072 32.8108 33.2456 33.7336 33.8663 33.9750 34.7028 35.4401 36.0629 36.4673 36.7016 37.2324 37.7430 37.9364 39.2561 40.4520 41.2032 42.2058 45.0061 45.7810 46.0211 46.1922 46.3849 46.5649 46.7659 47.2200 47.2455 47.4393 47.6218 47.6375 47.6885 48.0361 48.2527 48.4925 48.6515 48.8000 49.0773 49.1452 49.3648 49.7473 50.0761 51.3937 52.1075 52.1793 52.7034 53.4363 56.5146 62.1360 64.6307 64.6832 65.0876 65.7482 66.2026 67.5706 68.1803 68.9471 70.4815 71.9625 72.1011 72.1612 72.9908 76.2019 76.2959 78.6939 80.2611 82.8190 87.5037 88.8122 88.8644 270.5619 687.4075 687.9789 691.5466 694.0335 696.9760 697.3899 889.8034 890.6522 898.8873 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 0.711176 -0.400707 -0.405657 -0.417244 -0.773185 0.517197 0.542451 0.491886 0.493028 0.492832 -0.857685 0.515705 -0.864813 0.521685 0.520177 0.521037 -0.853779 0.487575 -0.854614 0.488612 -0.859166 0.486927 0.496561 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 4.2888 9.4007 9.4057 9.4172 8.7732 0.4828 0.4575 0.5081 0.5070 0.5072 8.8577 0.4843 8.8648 0.4783 0.4798 0.4790 8.8538 0.5124 8.8546 0.5114 8.8592 0.5131 0.5034 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 0.7112 -0.4007 -0.4057 -0.4172 -0.7732 0.5172 0.5425 0.4919 0.4930 0.4928 -0.8577 0.5157 -0.8648 0.5217 0.5202 0.5210 -0.8538 0.4876 -0.8546 0.4886 -0.8592 0.4869 0.4966 3.6467 0.9996 1.0003 0.9872 1.8755 0.7507 0.7192 0.7433 0.7425 0.7430 1.7501 0.7235 1.7463 0.7500 0.7509 0.7496 1.7356 0.7551 1.7321 0.7510 1.7298 0.7633 0.7350 3.6467 0.9996 1.0003 0.9872 1.8755 0.7507 0.7192 0.7433 0.7425 0.7430 1.7501 0.7235 1.7463 0.7500 0.7509 0.7496 1.7356 0.7551 1.7321 0.7510 1.7298 0.7633 0.7350 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.9475 0.9246 0.8438 0.8501 0.2595 0.7252 0.6537 0.4530 0.7438 0.7429 0.7434 0.7212 0.5221 0.5145 0.5116 0.2359 0.2289 0.2400 0.7358 0.7394 0.7202 0 1 0 2 0 3 0 4 4 6 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 -0.007828002 -782.101259542172 2.10625 -0.51270 1.59355 1.01307 -1.11316 -0.10009 7.52602 -6.17926 1.34676 2.08883 5.30937 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,-.2067,-.9877;-1.1604,-.6767,-1.5112;.016,1.1953,-.9465;.2146,-.704,.3269;1.1774,-.6985,-1.7771;-1.3008,-.4704,1.4304;2.4406,-.3094,-1.4323;3.9514,-1.1258,1.5688;-4.1173,-1.8525,.441;-1.3265,2.7555,2.0163;3.4401,-.036,-1.1345;3.5725,.8987,-1.354;-2.1338,-.0801,1.7607;-2.8965,-.439,1.1438;3.4979,-.1255,-.102;-2.0372,.9507,1.6032;-3.9416,-.9235,.2458;-3.5471,-.9299,-.6352;3.5224,-.2857,1.3642;2.6056,-.4057,1.6435;-1.8409,2.3587,1.3014;-1.2428,2.3538,.5423;1.0621,-.562,-2.7257; 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 669.3876396975 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 1.955e-02 Time for diagonalization 0.007 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 0.016 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:.0441,-.2067,-.9877;-1.1604,-.6767,-1.5112;.016,1.1953,-.9465;.2146,-.704,.3269;1.1774,-.6985,-1.7771;-1.3008,-.4704,1.4304;2.4406,-.3094,-1.4323;3.9514,-1.1258,1.5688;-4.1173,-1.8525,.441;-1.3265,2.7555,2.0163;3.4401,-.036,-1.1345;3.5725,.8987,-1.354;-2.1338,-.0801,1.7607;-2.8965,-.439,1.1438;3.4979,-.1255,-.102;-2.0372,.9507,1.6032;-3.9416,-.9235,.2458;-3.5471,-.9299,-.6352;3.5224,-.2857,1.3642;2.6056,-.4057,1.6435;-1.8409,2.3587,1.3014;-1.2428,2.3538,.5423;1.0621,-.562,-2.7257; 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 1060.7864 GEPOL Surface-area 792.4668 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.2s -782.16382357 669.38763970 -1451.55146327 -2403.63801621 952.08655294 -0.14663286 -1559.37188704 777.20806347 2.00637636 45.999997582871 45.999997582871 91.999995165743 -49.257325556211 -4.186233229419 -53.443558785630 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 -681.9030 -681.6451 -681.6036 -532.1349 -532.0193 -531.2584 -531.2531 -531.2169 -530.6999 -192.1828 -35.6799 -34.4434 -34.3014 -32.5634 -32.4120 -31.2333 -31.0944 -31.0252 -30.4165 -17.8150 -17.6685 -17.6285 -17.5601 -17.3104 -16.7582 -16.7368 -16.7022 -16.0560 -15.2981 -15.1846 -13.9291 -13.7648 -13.2633 -13.1811 -12.9190 -12.8865 -12.7375 -12.5945 -12.1968 -12.1173 -11.5995 -11.3985 -11.1841 -11.0328 -10.9385 -10.4922 2.9018 3.2770 3.8596 4.1980 4.7775 5.2356 5.7211 5.9007 5.9943 7.7814 7.9210 8.1627 8.3301 9.3166 9.3821 9.7466 10.3819 12.6392 12.6709 13.2860 14.8024 20.8363 21.5862 21.6951 21.7959 22.5771 22.9788 23.7839 24.0492 24.2503 24.8826 25.5193 25.7477 25.9724 26.0875 26.6839 26.8351 27.5473 27.9673 28.1910 28.5241 29.5831 30.0105 30.3644 30.6163 31.2178 31.4164 31.4776 31.8598 31.9516 32.1443 32.4041 32.8099 33.2419 33.7325 33.8642 33.9715 34.7015 35.4434 36.0575 36.4751 36.7174 37.2290 37.7326 37.9455 39.2343 40.4489 41.1929 42.2050 45.0026 45.7835 46.0256 46.1983 46.3866 46.5649 46.7640 47.2193 47.2409 47.4387 47.6205 47.6371 47.6870 48.0373 48.2543 48.4909 48.6516 48.8010 49.0719 49.1502 49.3669 49.7519 50.0751 51.3906 52.1041 52.1770 52.7018 53.4362 56.5155 62.1398 64.6344 64.6799 65.0813 65.7358 66.1846 67.5663 68.1802 68.9895 70.4868 71.9594 72.1030 72.1590 72.9978 76.2056 76.3054 78.7031 80.2657 82.8166 87.5007 88.8122 88.8641 270.5560 687.4047 687.9823 691.5458 694.0267 696.9888 697.3936 889.7975 890.6587 898.8861 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 0.711205 -0.400690 -0.405171 -0.417748 -0.773195 0.517207 0.542511 0.491921 0.493012 0.492803 -0.857809 0.515675 -0.865059 0.521692 0.520163 0.521030 -0.853663 0.487676 -0.854624 0.488553 -0.859076 0.486963 0.496626 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 4.2888 9.4007 9.4052 9.4177 8.7732 0.4828 0.4575 0.5081 0.5070 0.5072 8.8578 0.4843 8.8651 0.4783 0.4798 0.4790 8.8537 0.5123 8.8546 0.5114 8.8591 0.5130 0.5034 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 0.7112 -0.4007 -0.4052 -0.4177 -0.7732 0.5172 0.5425 0.4919 0.4930 0.4928 -0.8578 0.5157 -0.8651 0.5217 0.5202 0.5210 -0.8537 0.4877 -0.8546 0.4886 -0.8591 0.4870 0.4966 3.6466 0.9996 1.0009 0.9866 1.8755 0.7508 0.7191 0.7433 0.7425 0.7430 1.7498 0.7236 1.7459 0.7499 0.7509 0.7496 1.7357 0.7548 1.7321 0.7512 1.7299 0.7631 0.7349 3.6466 0.9996 1.0009 0.9866 1.8754 0.7508 0.7191 0.7433 0.7425 0.7430 1.7498 0.7236 1.7459 0.7499 0.7509 0.7496 1.7357 0.7548 1.7321 0.7512 1.7299 0.7631 0.7349 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9479 0.9256 0.8425 0.8500 0.2596 0.7251 0.6533 0.4528 0.7438 0.7429 0.7434 0.7212 0.5221 0.5144 0.5116 0.2360 0.2290 0.2399 0.7359 0.7393 0.7205 0 1 0 2 0 3 0 4 4 6 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 -0.007826389 -782.101266030316 2.09274 -0.50341 1.58933 1.00872 -1.10988 -0.10115 7.56161 -6.21092 1.35069 2.08820 5.30778 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,-.2067,-.9877;-1.1604,-.6767,-1.5112;.016,1.1953,-.9465;.2146,-.704,.3269;1.1774,-.6985,-1.7771;-1.3008,-.4704,1.4304;2.4406,-.3094,-1.4323;3.9514,-1.1258,1.5688;-4.1173,-1.8525,.441;-1.3265,2.7555,2.0163;3.4401,-.036,-1.1345;3.5725,.8987,-1.354;-2.1338,-.0801,1.7607;-2.8965,-.439,1.1438;3.4979,-.1255,-.102;-2.0372,.9507,1.6032;-3.9416,-.9235,.2458;-3.5471,-.9299,-.6352;3.5224,-.2857,1.3642;2.6056,-.4057,1.6435;-1.8409,2.3587,1.3014;-1.2428,2.3538,.5423;1.0621,-.562,-2.7257; 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 669.3876396975 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 1.955e-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 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,-.2067,-.9877;-1.1604,-.6767,-1.5112;.016,1.1953,-.9465;.2146,-.704,.3269;1.1774,-.6985,-1.7771;-1.3008,-.4704,1.4304;2.4406,-.3094,-1.4323;3.9514,-1.1258,1.5688;-4.1173,-1.8525,.441;-1.3265,2.7555,2.0163;3.4401,-.036,-1.1345;3.5725,.8987,-1.354;-2.1338,-.0801,1.7607;-2.8965,-.439,1.1438;3.4979,-.1255,-.102;-2.0372,.9507,1.6032;-3.9416,-.9235,.2458;-3.5471,-.9299,-.6352;3.5224,-.2857,1.3642;2.6056,-.4057,1.6435;-1.8409,2.3587,1.3014;-1.2428,2.3538,.5423;1.0621,-.562,-2.7257; 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 1060.7864 GEPOL Surface-area 792.4668 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.2s -782.16384614 669.38763970 -1451.55148584 -2403.63818605 952.08670021 -0.14662494 -1559.37207534 777.20822920 2.00637618 45.999997563777 45.999997563777 91.999995127554 -49.257308418951 -4.186234302130 -53.443542721080 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 -681.9040 -681.6436 -681.6074 -532.1379 -532.0231 -531.2576 -531.2548 -531.2121 -530.6959 -192.1818 -35.6801 -34.4435 -34.3019 -32.5642 -32.4130 -31.2335 -31.0928 -31.0254 -30.4154 -17.8152 -17.6691 -17.6290 -17.5607 -17.3105 -16.7574 -16.7379 -16.7008 -16.0559 -15.2983 -15.1846 -13.9292 -13.7646 -13.2630 -13.1817 -12.9189 -12.8873 -12.7374 -12.5947 -12.1967 -12.1178 -11.5999 -11.3981 -11.1844 -11.0315 -10.9387 -10.4915 2.9018 3.2770 3.8597 4.1981 4.7774 5.2355 5.7209 5.9009 5.9945 7.7814 7.9210 8.1629 8.3302 9.3168 9.3821 9.7462 10.3822 12.6399 12.6711 13.2864 14.8027 20.8361 21.5862 21.6950 21.7959 22.5768 22.9788 23.7837 24.0494 24.2499 24.8825 25.5191 25.7481 25.9722 26.0884 26.6840 26.8352 27.5476 27.9673 28.1910 28.5241 29.5832 30.0108 30.3643 30.6165 31.2178 31.4159 31.4779 31.8604 31.9517 32.1441 32.4039 32.8096 33.2417 33.7324 33.8641 33.9716 34.7010 35.4431 36.0573 36.4749 36.7176 37.2289 37.7325 37.9454 39.2341 40.4491 41.1930 42.2053 45.0026 45.7834 46.0252 46.1980 46.3861 46.5647 46.7640 47.2201 47.2407 47.4388 47.6202 47.6367 47.6882 48.0373 48.2548 48.4914 48.6513 48.8011 49.0725 49.1503 49.3667 49.7516 50.0754 51.3909 52.1044 52.1775 52.7014 53.4358 56.5158 62.1406 64.6356 64.6792 65.0815 65.7362 66.1848 67.5667 68.1798 68.9891 70.4873 71.9587 72.1039 72.1593 72.9984 76.2052 76.3053 78.7028 80.2657 82.8172 87.5009 88.8123 88.8643 270.5569 687.4036 687.9846 691.5456 694.0294 696.9869 697.3929 889.7976 890.6567 898.8853 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 0.711234 -0.400681 -0.405007 -0.417930 -0.773204 0.517234 0.542547 0.491913 0.493035 0.492777 -0.857876 0.515679 -0.865162 0.521683 0.520185 0.520998 -0.853638 0.487689 -0.854608 0.488525 -0.858965 0.486927 0.496647 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 4.2888 9.4007 9.4050 9.4179 8.7732 0.4828 0.4575 0.5081 0.5070 0.5072 8.8579 0.4843 8.8652 0.4783 0.4798 0.4790 8.8536 0.5123 8.8546 0.5115 8.8590 0.5131 0.5034 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 0.7112 -0.4007 -0.4050 -0.4179 -0.7732 0.5172 0.5425 0.4919 0.4930 0.4928 -0.8579 0.5157 -0.8652 0.5217 0.5202 0.5210 -0.8536 0.4877 -0.8546 0.4885 -0.8590 0.4869 0.4966 3.6466 0.9996 1.0011 0.9863 1.8754 0.7508 0.7191 0.7433 0.7424 0.7430 1.7498 0.7236 1.7458 0.7499 0.7509 0.7497 1.7358 0.7548 1.7321 0.7512 1.7300 0.7631 0.7349 3.6466 0.9996 1.0011 0.9863 1.8754 0.7508 0.7191 0.7433 0.7424 0.7430 1.7498 0.7236 1.7458 0.7499 0.7509 0.7497 1.7358 0.7548 1.7321 0.7512 1.7300 0.7631 0.7349 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9480 0.9259 0.8420 0.8500 0.2596 0.7251 0.6531 0.4527 0.7438 0.7429 0.7435 0.7212 0.5220 0.5144 0.5116 0.2360 0.2290 0.2399 0.7360 0.7393 0.7206 0 1 0 2 0 3 0 4 4 6 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 -0.007826389 -782.101288596455 2.09274 -0.50394 1.58881 1.00872 -1.10955 -0.10083 7.56161 -6.21134 1.35026 2.08751 5.30602