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;11,19,15;13;17;21/E:(2,3,4);(1,2);;;/CRV:1.4;1.3,2.3,3.2;1.3;;/rA:23nB4FFFOHHHHHO3HO3HH2HOHO3HOHH/rB:s1;s1;s1;s1;;;;;;s7;s11;s6;s13;s11;s13;s9;s17;s8s15;s19;s10;s21;s5;/rC:.2309,-.3636,-.8543;1.1028,-1.3734,-1.3309;.2219,-.3779,.5534;.7264,.8738,-1.2947;-1.1276,-.6162,-1.2947;-2.1606,.3564,-.7539;2.8158,-1.6018,-.6809;1.7694,-.5328,1.7571;-1.6648,3.6511,-1.4159;-2.1886,.1693,2.4102;3.5885,-1.5896,-.0802;4.209,-.9394,-.4472;-2.7881,1.0608,-.3517;-2.2961,1.9535,-.4352;3.1797,-1.1899,.9563;-2.8917,.86,.6503;-1.446,3.2303,-.575;-.5479,2.896,-.6997;2.6913,-.7532,1.9817;2.6452,-1.455,2.6499;-3.0149,.5847,2.1361;-3.6863,-.0987,2.2527;-1.1971,-.6754,-2.2536; 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 668.1518954631 Eh CNVDIIS on DIISMaxIt 12 DIISStart 0.200000 DIISMaxEq 5 DIISBfac 1.050 DIISMaxC 10.000 CNVTRAH auto Auto Start mean grad. ratio tolernc. 1.125000 Auto Start start iteration 1 Auto Start num. interpolation iter. 10 iterations 16 iterations Maxiter - #DIIS iter Number of Davidson start vectors 2 Converg. threshold I (grad. norm) 1.000e-04 Converg. threshold II (energy diff.) 1.000e-05 Micro threshold 0.100 Minimum threshold for Micro iter. 0.010 NR start threshold (gradient norm) 0.001 Initial trust radius 0.400 Minimum AH scaling param. (alpha) 1.000 Maximum AH scaling param. (alpha) 1000.000 Orbital update algorithm Taylor David. guess on Maximum white noise 0.010 Quad. conv. algorithm NR COSX micro iterations for RIJONX calc off CNVSOSCF off CNVShift on LevelShift 0.2500 ShiftErr 0.0010 CNVZerner off CNVDamp on DampFac 0.7000 DampMax 0.9800 DampMin 0.0000 DampErr 0.1000 CNVRico off MaxIter 125 SCFMode Direct Integral package SHARK and LIBINT hybrid scheme DirectResetFreq 20 Thresh 1.000e-09 Eh TCut 1.000e-10 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-05 Eh 1-El. energy change 1.000e-02 Eh TolErr 5.000e-04 Smallest eigenvalue 2.139e-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;11,19,15;13;17;21/E:(2,3,4);(1,2);;;/CRV:1.4;1.3,2.3,3.2;1.3;;/rA:23nB4FFFOHHHHHO3HO3HH2HOHO3HOHH/rB:s1;s1;s1;s1;;;;;;s7;s11;s6;s13;s11;s13;s9;s17;s8s15;s19;s10;s21;s5;/rC:.2309,-.3636,-.8543;1.1028,-1.3734,-1.3309;.2219,-.3779,.5534;.7264,.8738,-1.2947;-1.1276,-.6162,-1.2947;-2.1606,.3564,-.7539;2.8158,-1.6018,-.6809;1.7694,-.5328,1.7571;-1.6648,3.6511,-1.4159;-2.1886,.1693,2.4102;3.5885,-1.5896,-.0802;4.209,-.9394,-.4472;-2.7881,1.0608,-.3517;-2.2961,1.9535,-.4352;3.1797,-1.1899,.9563;-2.8917,.86,.6503;-1.446,3.2303,-.575;-.5479,2.896,-.6997;2.6913,-.7532,1.9817;2.6452,-1.455,2.6499;-3.0149,.5847,2.1361;-3.6863,-.0987,2.2527;-1.1971,-.6754,-2.2536; 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 1633 GEPOL Volume 1060.7258 GEPOL Surface-area 791.2220 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.2s -782.16394413 668.15189546 -1450.31583959 -2401.55294356 951.23710397 -0.14807986 -1559.35683540 777.19289127 2.00639616 46.000023155793 46.000023155793 92.000046311585 -49.255702309156 -4.186542677596 -53.442244986752 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 -681.8371 -681.8077 -681.5236 -532.2321 -532.0967 -531.7381 -531.0874 -531.0432 -530.3822 -192.0973 -35.6665 -34.4705 -34.2504 -32.7344 -32.2165 -31.7997 -31.0204 -30.8485 -30.1286 -17.8577 -17.8367 -17.5674 -17.4408 -17.3233 -17.2027 -16.6148 -16.5537 -16.0127 -15.3034 -15.1639 -14.0406 -13.8289 -13.2519 -13.1087 -12.9524 -12.8488 -12.7134 -12.5387 -12.1385 -12.1188 -11.6566 -11.5954 -11.2821 -10.9849 -10.7754 -10.2641 2.9200 3.3078 3.8098 4.2688 4.5389 5.5807 5.8584 6.0042 6.2540 6.7324 7.7910 8.5479 9.0590 9.2933 9.3926 9.6564 10.2518 12.7388 12.8765 13.1847 14.7943 20.6305 21.3267 21.8692 22.0743 22.6420 23.4396 23.7148 23.8452 24.3607 24.6952 25.0020 25.6804 25.9516 26.1694 26.4142 27.1571 27.3931 27.6458 28.2744 28.7683 29.7514 29.9619 30.7375 30.8543 31.0866 31.4119 31.6547 31.7203 31.8637 32.1528 32.4752 32.7108 33.2746 33.6743 34.0950 34.2111 34.6458 35.3339 35.7845 36.1900 36.6423 37.0718 37.5351 39.2106 39.7323 40.2801 40.7775 42.4012 44.8154 45.9274 45.9587 46.0533 46.2851 46.5750 46.8027 46.9321 47.1271 47.3323 47.4138 47.7895 47.8008 48.0412 48.4163 48.5748 48.7081 48.9217 49.0355 49.1770 49.5540 49.7335 50.7689 51.3177 51.8982 52.2951 52.8065 53.9203 56.4652 62.7634 64.6625 64.9675 65.3774 65.6289 66.5817 66.7500 67.5809 70.2082 71.4188 72.0598 72.1358 72.2352 72.7200 73.8220 77.7631 78.3638 79.4058 83.2437 87.1097 88.7512 89.0618 270.5547 687.4723 688.4568 690.8834 694.3636 696.1291 697.8752 889.9904 890.4390 898.4343 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 0.706142 -0.416072 -0.411667 -0.406915 -0.764885 0.528071 0.518052 0.511640 0.486450 0.486599 -0.840295 0.520139 -0.895138 0.509924 0.538745 0.512023 -0.860693 0.481875 -0.840821 0.517222 -0.855507 0.488412 0.486700 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 4.2939 9.4161 9.4117 9.4069 8.7649 0.4719 0.4819 0.4884 0.5135 0.5134 8.8403 0.4799 8.8951 0.4901 0.4613 0.4880 8.8607 0.5181 8.8408 0.4828 8.8555 0.5116 0.5133 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 0.7061 -0.4161 -0.4117 -0.4069 -0.7649 0.5281 0.5181 0.5116 0.4865 0.4866 -0.8403 0.5201 -0.8951 0.5099 0.5387 0.5120 -0.8607 0.4819 -0.8408 0.5172 -0.8555 0.4884 0.4867 3.6484 0.9912 0.9912 0.9973 1.8824 0.7469 0.7494 0.7499 0.7485 0.7499 1.7783 0.7182 1.7025 0.7662 0.7136 0.7635 1.7197 0.7626 1.7730 0.7211 1.7274 0.7464 0.7437 3.6484 0.9912 0.9912 0.9973 1.8824 0.7469 0.7494 0.7499 0.7485 0.7499 1.7783 0.7182 1.7025 0.7662 0.7136 0.7635 1.7197 0.7626 1.7730 0.7211 1.7274 0.7464 0.7437 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.8540 0.8734 0.9396 0.8997 0.2091 0.7341 0.5306 0.6450 0.6701 0.7493 0.7461 0.7178 0.3702 0.5545 0.5454 0.2119 0.3459 0.2178 0.7359 0.7202 0.7470 0 1 0 2 0 3 0 4 4 5 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 -0.007817711 -782.099374350811 -4.28647 5.34340 1.05693 3.63276 -4.07982 -0.44706 7.10398 -5.52966 1.57432 1.94820 4.95192 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;11,19,15;13;17;21/E:(2,3,4);(1,2);;;/CRV:1.4;1.3,2.3,3.2;1.3;;/rA:23nB4FFFOHHHHHO3HO3HH2HOHO3HOHH/rB:s1;s1;s1;s1;;;;;;s7;s11;s6;s13;s11;s13;s9;s17;s8s15;s19;s10;s21;s5;/rC:.2319,-.3596,-.8527;1.1088,-1.3652,-1.3318;.222,-.3792,.5558;.7246,.8792,-1.2896;-1.1271,-.6144,-1.2916;-2.1573,.3572,-.7512;2.8093,-1.5974,-.6745;1.7682,-.5331,1.7526;-1.67,3.6473,-1.4179;-2.1857,.163,2.4064;3.5836,-1.5965,-.0759;4.2124,-.9584,-.4474;-2.7865,1.0626,-.3515;-2.2962,1.9553,-.4376;3.1836,-1.1811,.9572;-2.89,.8618,.65;-1.4466,3.2286,-.578;-.5496,2.8957,-.7066;2.6896,-.7498,1.9817;2.6431,-1.4549,2.6448;-3.0122,.5795,2.134;-3.6825,-.1034,2.2551;-1.2022,-.6684,-2.2511; 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 668.4931450598 Eh CNVDIIS on DIISMaxIt 12 DIISStart 0.200000 DIISMaxEq 5 DIISBfac 1.050 DIISMaxC 10.000 CNVTRAH auto Auto Start mean grad. ratio tolernc. 1.125000 Auto Start start iteration 1 Auto Start num. interpolation iter. 10 iterations 16 iterations Maxiter - #DIIS iter Number of Davidson start vectors 2 Converg. threshold I (grad. norm) 1.000e-04 Converg. threshold II (energy diff.) 1.000e-05 Micro threshold 0.100 Minimum threshold for Micro iter. 0.010 NR start threshold (gradient norm) 0.001 Initial trust radius 0.400 Minimum AH scaling param. (alpha) 1.000 Maximum AH scaling param. (alpha) 1000.000 Orbital update algorithm Taylor David. guess on Maximum white noise 0.010 Quad. conv. algorithm NR COSX micro iterations for RIJONX calc off CNVSOSCF off CNVShift on LevelShift 0.2500 ShiftErr 0.0010 CNVZerner off CNVDamp on DampFac 0.7000 DampMax 0.9800 DampMin 0.0000 DampErr 0.1000 CNVRico off MaxIter 125 SCFMode Direct Integral package SHARK and LIBINT hybrid scheme DirectResetFreq 20 Thresh 1.000e-09 Eh TCut 1.000e-10 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-05 Eh 1-El. energy change 1.000e-02 Eh TolErr 5.000e-04 Smallest eigenvalue 2.134e-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 0.012 sec Total time needed 0.019 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;11,19,15;13;17;21/E:(2,3,4);(1,2);;;/CRV:1.4;1.3,2.3,3.2;1.3;;/rA:23nB4FFFOHHHHHO3HO3HH2HOHO3HOHH/rB:s1;s1;s1;s1;;;;;;s7;s11;s6;s13;s11;s13;s9;s17;s8s15;s19;s10;s21;s5;/rC:.2319,-.3596,-.8527;1.1088,-1.3652,-1.3318;.222,-.3792,.5558;.7246,.8792,-1.2896;-1.1271,-.6144,-1.2916;-2.1573,.3572,-.7512;2.8093,-1.5974,-.6745;1.7682,-.5331,1.7526;-1.67,3.6473,-1.4179;-2.1857,.163,2.4064;3.5836,-1.5965,-.0759;4.2124,-.9584,-.4474;-2.7865,1.0626,-.3515;-2.2962,1.9553,-.4376;3.1836,-1.1811,.9572;-2.89,.8618,.65;-1.4466,3.2286,-.578;-.5496,2.8957,-.7066;2.6896,-.7498,1.9817;2.6431,-1.4549,2.6448;-3.0122,.5795,2.134;-3.6825,-.1034,2.2551;-1.2022,-.6684,-2.2511; 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 1060.1094 GEPOL Surface-area 790.2094 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.2s -782.16416925 668.49314506 -1450.65731431 -2402.20810815 951.55079384 -0.14797972 -1559.37044317 777.20627393 2.00637912 46.000021552626 46.000021552626 92.000043105251 -49.257122419610 -4.186777384402 -53.443899804012 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 -681.8491 -681.8128 -681.5447 -532.2231 -532.1053 -531.7233 -531.0865 -531.0477 -530.3904 -192.1091 -35.6725 -34.4735 -34.2656 -32.7473 -32.2150 -31.8096 -31.0298 -30.8585 -30.1287 -17.8672 -17.8430 -17.5732 -17.4363 -17.3307 -17.2069 -16.6119 -16.5682 -16.0216 -15.3083 -15.1700 -14.0499 -13.8340 -13.2601 -13.1203 -12.9589 -12.8536 -12.7185 -12.5379 -12.1440 -12.1265 -11.6574 -11.6038 -11.2882 -10.9866 -10.7775 -10.2725 2.9278 3.3175 3.8149 4.2822 4.5357 5.5870 5.8646 6.0189 6.2665 6.7462 7.7934 8.5406 9.0680 9.2997 9.4180 9.6876 10.2541 12.7328 12.8639 13.1761 14.7801 20.6017 21.3126 21.8665 22.0885 22.6373 23.4251 23.7180 23.8385 24.3513 24.6936 25.0003 25.6812 25.9539 26.1835 26.3926 27.1688 27.3895 27.6765 28.2866 28.7723 29.7508 29.9566 30.7521 30.8674 31.0871 31.4476 31.6586 31.7190 31.8676 32.1555 32.4779 32.7000 33.2814 33.6788 34.0955 34.2494 34.6452 35.3433 35.7948 36.1972 36.6490 37.0797 37.5454 39.2354 39.7541 40.2869 40.7684 42.4776 44.7837 45.9081 45.9467 46.0379 46.2838 46.5743 46.7931 46.9182 47.1324 47.3302 47.4075 47.7793 47.8026 48.0405 48.3928 48.5690 48.7162 48.9240 49.0364 49.1703 49.5602 49.7347 50.7649 51.3177 51.9104 52.2977 52.8180 53.8932 56.4407 62.7531 64.6844 64.9903 65.4205 65.5895 66.6753 66.7313 67.5507 70.2080 71.4632 72.0813 72.1951 72.2923 72.7628 73.8546 77.8545 78.4208 79.4411 83.2252 87.0865 88.7374 89.0662 270.5298 687.4880 688.5184 690.9027 694.3701 696.1378 697.9135 889.9586 890.4329 898.4110 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 0.707819 -0.416524 -0.412178 -0.405944 -0.764870 0.528065 0.518034 0.511661 0.486519 0.486552 -0.840575 0.519854 -0.895528 0.509923 0.538557 0.511983 -0.860837 0.481953 -0.841184 0.517101 -0.855602 0.488326 0.486893 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 4.2922 9.4165 9.4122 9.4059 8.7649 0.4719 0.4820 0.4883 0.5135 0.5134 8.8406 0.4801 8.8955 0.4901 0.4614 0.4880 8.8608 0.5180 8.8412 0.4829 8.8556 0.5117 0.5131 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 0.7078 -0.4165 -0.4122 -0.4059 -0.7649 0.5281 0.5180 0.5117 0.4865 0.4866 -0.8406 0.5199 -0.8955 0.5099 0.5386 0.5120 -0.8608 0.4820 -0.8412 0.5171 -0.8556 0.4883 0.4869 3.6459 0.9909 0.9907 0.9988 1.8825 0.7467 0.7497 0.7501 0.7484 0.7500 1.7781 0.7185 1.7018 0.7662 0.7138 0.7635 1.7196 0.7627 1.7723 0.7212 1.7271 0.7465 0.7435 3.6459 0.9909 0.9907 0.9988 1.8825 0.7467 0.7497 0.7501 0.7484 0.7500 1.7781 0.7185 1.7018 0.7662 0.7138 0.7635 1.7196 0.7627 1.7723 0.7212 1.7271 0.7465 0.7435 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.8521 0.8718 0.9406 0.8993 0.2097 0.7339 0.5298 0.6439 0.6694 0.7493 0.7461 0.7181 0.3708 0.5542 0.5458 0.2122 0.3457 0.2174 0.7356 0.7204 0.7471 0 1 0 2 0 3 0 4 4 5 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 -0.007827905 -782.099484159453 -4.29645 5.34959 1.05313 3.60141 -4.05096 -0.44955 7.07851 -5.52917 1.54933 1.92656 4.89692 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;11,19,15;13;17;21/E:(2,3,4);(1,2);;;/CRV:1.4;1.3,2.3,3.2;1.3;;/rA:23nB4FFFOHHHHHO3HO3HH2HOHO3HOHH/rB:s1;s1;s1;s1;;;;;;s7;s11;s6;s13;s11;s13;s9;s17;s8s15;s19;s10;s21;s5;/rC:.2356,-.3509,-.8491;1.1188,-1.3523,-1.3313;.225,-.3772,.5609;.7246,.8887,-1.2822;-1.124,-.609,-1.2851;-2.151,.3607,-.749;2.8001,-1.5961,-.6711;1.769,-.5275,1.7435;-1.6792,3.642,-1.4252;-2.18,.1503,2.401;3.5758,-1.6096,-.0741;4.2094,-.9755,-.4414;-2.7836,1.0657,-.3502;-2.296,1.9593,-.4372;3.1768,-1.1979,.9596;-2.8859,.8607,.6498;-1.4493,3.2279,-.5858;-.5535,2.8963,-.7189;2.6895,-.7432,1.9769;2.6398,-1.4414,2.6452;-3.0069,.5682,2.1317;-3.6753,-.115,2.2575;-1.2088,-.655,-2.2452; 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 669.0514251010 Eh CNVDIIS on DIISMaxIt 12 DIISStart 0.200000 DIISMaxEq 5 DIISBfac 1.050 DIISMaxC 10.000 CNVTRAH auto Auto Start mean grad. ratio tolernc. 1.125000 Auto Start start iteration 1 Auto Start num. interpolation iter. 10 iterations 16 iterations Maxiter - #DIIS iter Number of Davidson start vectors 2 Converg. threshold I (grad. norm) 1.000e-04 Converg. threshold II (energy diff.) 1.000e-05 Micro threshold 0.100 Minimum threshold for Micro iter. 0.010 NR start threshold (gradient norm) 0.001 Initial trust radius 0.400 Minimum AH scaling param. (alpha) 1.000 Maximum AH scaling param. (alpha) 1000.000 Orbital update algorithm Taylor David. guess on Maximum white noise 0.010 Quad. conv. algorithm NR COSX micro iterations for RIJONX calc off CNVSOSCF off CNVShift on LevelShift 0.2500 ShiftErr 0.0010 CNVZerner off CNVDamp on DampFac 0.7000 DampMax 0.9800 DampMin 0.0000 DampErr 0.1000 CNVRico off MaxIter 125 SCFMode Direct Integral package SHARK and LIBINT hybrid scheme DirectResetFreq 20 Thresh 1.000e-09 Eh TCut 1.000e-10 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-05 Eh 1-El. energy change 1.000e-02 Eh TolErr 5.000e-04 Smallest eigenvalue 2.129e-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 0.014 sec Total time needed 0.020 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;11,19,15;13;17;21/E:(2,3,4);(1,2);;;/CRV:1.4;1.3,2.3,3.2;1.3;;/rA:23nB4FFFOHHHHHO3HO3HH2HOHO3HOHH/rB:s1;s1;s1;s1;;;;;;s7;s11;s6;s13;s11;s13;s9;s17;s8s15;s19;s10;s21;s5;/rC:.2356,-.3509,-.8491;1.1188,-1.3523,-1.3313;.225,-.3772,.5609;.7246,.8887,-1.2822;-1.124,-.609,-1.2851;-2.151,.3607,-.749;2.8001,-1.5961,-.6711;1.769,-.5275,1.7435;-1.6792,3.642,-1.4252;-2.18,.1503,2.401;3.5758,-1.6096,-.0741;4.2094,-.9755,-.4414;-2.7836,1.0657,-.3502;-2.296,1.9593,-.4372;3.1768,-1.1979,.9596;-2.8859,.8607,.6498;-1.4493,3.2279,-.5858;-.5535,2.8963,-.7189;2.6895,-.7432,1.9769;2.6398,-1.4414,2.6452;-3.0069,.5682,2.1317;-3.6753,-.115,2.2575;-1.2088,-.655,-2.2452; 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 1628 GEPOL Volume 1058.9809 GEPOL Surface-area 788.8682 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.2s -782.16442231 669.05142510 -1451.21584741 -2403.27299960 952.05715219 -0.14781833 -1559.37815277 777.21373046 2.00636979 46.000019411177 46.000019411177 92.000038822354 -49.258177524283 -4.187100165026 -53.445277689309 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 -681.8650 -681.8262 -681.5660 -532.2093 -532.0951 -531.7059 -531.0801 -531.0400 -530.4124 -192.1391 -35.6845 -34.4814 -34.2909 -32.7539 -32.2080 -31.8113 -31.0362 -30.8639 -30.1382 -17.8794 -17.8415 -17.5747 -17.4286 -17.3335 -17.2087 -16.6045 -16.5785 -16.0383 -15.3187 -15.1833 -14.0547 -13.8398 -13.2692 -13.1398 -12.9632 -12.8624 -12.7207 -12.5358 -12.1557 -12.1405 -11.6577 -11.6130 -11.2975 -10.9866 -10.7742 -10.2903 2.9408 3.3328 3.8211 4.3027 4.5304 5.5980 5.8722 6.0418 6.2839 6.7655 7.7981 8.5333 9.0695 9.3089 9.4492 9.7328 10.2449 12.7111 12.8485 13.1503 14.7516 20.5894 21.2867 21.8602 22.0858 22.6320 23.4149 23.7301 23.8415 24.3282 24.6786 25.0028 25.6819 25.9559 26.2011 26.3822 27.1847 27.3911 27.7307 28.3089 28.7806 29.7485 29.9413 30.7659 30.8647 31.0922 31.4607 31.7005 31.7280 31.8798 32.1582 32.4915 32.6858 33.2948 33.6980 34.0972 34.3025 34.6647 35.3660 35.8081 36.1970 36.6599 37.0825 37.5533 39.2638 39.7975 40.3063 40.7656 42.5028 44.7471 45.8812 45.9348 46.0094 46.2961 46.5808 46.7994 46.9066 47.1481 47.3313 47.4075 47.7677 47.8114 48.0455 48.3489 48.5718 48.7317 48.9188 49.0248 49.1763 49.5352 49.7337 50.7525 51.3265 51.9181 52.2953 52.8352 53.8538 56.3930 62.7325 64.7103 65.0171 65.4815 65.5572 66.7009 66.7731 67.4868 70.1878 71.5346 72.0939 72.2698 72.4074 72.8350 73.9085 77.9668 78.5045 79.4998 83.1925 87.0421 88.7013 89.0663 270.4828 687.5116 688.6123 690.9359 694.3795 696.1863 697.9686 889.9072 890.4283 898.3729 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 0.710226 -0.417270 -0.412974 -0.403907 -0.764789 0.527971 0.518039 0.511565 0.486561 0.486300 -0.841209 0.519545 -0.896437 0.510054 0.537945 0.511853 -0.860708 0.482047 -0.841340 0.516649 -0.855622 0.488143 0.487358 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 4.2898 9.4173 9.4130 9.4039 8.7648 0.4720 0.4820 0.4884 0.5134 0.5137 8.8412 0.4805 8.8964 0.4899 0.4621 0.4881 8.8607 0.5180 8.8413 0.4834 8.8556 0.5119 0.5126 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 0.7102 -0.4173 -0.4130 -0.4039 -0.7648 0.5280 0.5180 0.5116 0.4866 0.4863 -0.8412 0.5195 -0.8964 0.5101 0.5379 0.5119 -0.8607 0.4820 -0.8413 0.5166 -0.8556 0.4881 0.4874 3.6419 0.9903 0.9899 1.0017 1.8827 0.7464 0.7500 0.7506 0.7484 0.7502 1.7769 0.7188 1.7004 0.7661 0.7145 0.7637 1.7199 0.7628 1.7723 0.7216 1.7268 0.7467 0.7431 3.6419 0.9903 0.9899 1.0017 1.8827 0.7464 0.7500 0.7506 0.7484 0.7502 1.7769 0.7188 1.7004 0.7661 0.7145 0.7637 1.7199 0.7628 1.7723 0.7216 1.7268 0.7467 0.7431 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.8489 0.8689 0.9430 0.8986 0.1020 0.2109 0.7333 0.5283 0.6419 0.6681 0.7492 0.7463 0.7184 0.3711 0.5533 0.5466 0.2129 0.3462 0.2167 0.7352 0.7209 0.7473 0 1 0 2 0 3 0 4 1 6 4 5 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 -0.007845247 -782.099526049628 -4.34186 5.36616 1.02429 3.53205 -3.99065 -0.45860 7.04371 -5.51631 1.52739 1.89537 4.81764 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;11,19,15;13;17;21/E:(2,3,4);(1,2);;;/CRV:1.4;1.3,2.3,3.2;1.3;;/rA:23nB4FFFOHHHHHO3HO3HH2HOHO3HOHH/rB:s1;s1;s1;s1;;;;;;s7;s11;s6;s13;s11;s13;s9;s17;s8s15;s19;s10;s21;s5;/rC:.2408,-.3413,-.8453;1.1267,-1.3407,-1.3311;.2306,-.3733,.5656;.7272,.8988,-1.2751;-1.1186,-.6022,-1.2797;-2.1444,.3626,-.7447;2.7873,-1.5972,-.6662;1.7667,-.5199,1.736;-1.6915,3.6403,-1.435;-2.1722,.1347,2.3956;3.565,-1.6251,-.0703;4.211,-1.0048,-.4411;-2.781,1.0671,-.3476;-2.2951,1.9624,-.4347;3.1741,-1.1991,.9606;-2.8838,.859,.6513;-1.4536,3.2301,-.5956;-.558,2.8995,-.7345;2.6861,-.736,1.9753;2.6321,-1.4326,2.6454;-3,.5548,2.1323;-3.6675,-.1292,2.2589;-1.211,-.6392,-2.2396; 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 669.4987154306 Eh CNVDIIS on DIISMaxIt 12 DIISStart 0.200000 DIISMaxEq 5 DIISBfac 1.050 DIISMaxC 10.000 CNVTRAH auto Auto Start mean grad. ratio tolernc. 1.125000 Auto Start start iteration 1 Auto Start num. interpolation iter. 10 iterations 16 iterations Maxiter - #DIIS iter Number of Davidson start vectors 2 Converg. threshold I (grad. norm) 1.000e-04 Converg. threshold II (energy diff.) 1.000e-05 Micro threshold 0.100 Minimum threshold for Micro iter. 0.010 NR start threshold (gradient norm) 0.001 Initial trust radius 0.400 Minimum AH scaling param. (alpha) 1.000 Maximum AH scaling param. (alpha) 1000.000 Orbital update algorithm Taylor David. guess on Maximum white noise 0.010 Quad. conv. algorithm NR COSX micro iterations for RIJONX calc off CNVSOSCF off CNVShift on LevelShift 0.2500 ShiftErr 0.0010 CNVZerner off CNVDamp on DampFac 0.7000 DampMax 0.9800 DampMin 0.0000 DampErr 0.1000 CNVRico off MaxIter 125 SCFMode Direct Integral package SHARK and LIBINT hybrid scheme DirectResetFreq 20 Thresh 1.000e-09 Eh TCut 1.000e-10 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-05 Eh 1-El. energy change 1.000e-02 Eh TolErr 5.000e-04 Smallest eigenvalue 2.124e-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;11,19,15;13;17;21/E:(2,3,4);(1,2);;;/CRV:1.4;1.3,2.3,3.2;1.3;;/rA:23nB4FFFOHHHHHO3HO3HH2HOHO3HOHH/rB:s1;s1;s1;s1;;;;;;s7;s11;s6;s13;s11;s13;s9;s17;s8s15;s19;s10;s21;s5;/rC:.2408,-.3413,-.8453;1.1267,-1.3407,-1.3311;.2306,-.3733,.5656;.7272,.8988,-1.2751;-1.1186,-.6022,-1.2797;-2.1444,.3626,-.7447;2.7873,-1.5972,-.6662;1.7667,-.5199,1.736;-1.6915,3.6403,-1.435;-2.1722,.1347,2.3956;3.565,-1.6251,-.0703;4.211,-1.0048,-.4411;-2.781,1.0671,-.3476;-2.2951,1.9624,-.4347;3.1741,-1.1991,.9606;-2.8838,.859,.6513;-1.4536,3.2301,-.5956;-.558,2.8995,-.7345;2.6861,-.736,1.9753;2.6321,-1.4326,2.6454;-3,.5548,2.1323;-3.6675,-.1292,2.2589;-1.211,-.6392,-2.2396; 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 1625 GEPOL Volume 1058.3365 GEPOL Surface-area 787.7070 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.2s -782.16470797 669.49871543 -1451.66342340 -2404.13458869 952.47116529 -0.14758546 -1559.37407828 777.20937030 2.00637581 46.000015271106 46.000015271106 92.000030542211 -49.257478152035 -4.187247439011 -53.444725591046 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 -681.8813 -681.8420 -681.5888 -532.2112 -532.0884 -531.6975 -531.0774 -531.0465 -530.4248 -192.1615 -35.6996 -34.4940 -34.3163 -32.7424 -32.1965 -31.7988 -31.0346 -30.8619 -30.1502 -17.8894 -17.8287 -17.5689 -17.4209 -17.3251 -17.2043 -16.6004 -16.5770 -16.0538 -15.3328 -15.1988 -14.0527 -13.8434 -13.2764 -13.1563 -12.9648 -12.8730 -12.7202 -12.5348 -12.1713 -12.1556 -11.6652 -11.6151 -11.3051 -10.9863 -10.7713 -10.3038 2.9452 3.3372 3.8183 4.3084 4.5298 5.6021 5.8679 6.0572 6.2992 6.7725 7.7982 8.5343 9.0628 9.3021 9.4585 9.7445 10.2368 12.6977 12.8443 13.1276 14.7318 20.5749 21.2673 21.8713 22.1054 22.6343 23.4039 23.7384 23.8419 24.2928 24.6506 24.9949 25.6726 25.9571 26.1998 26.3593 27.1875 27.3917 27.7527 28.3222 28.7804 29.7468 29.9239 30.7678 30.8537 31.0918 31.4903 31.6900 31.7498 31.8842 32.1603 32.4919 32.6774 33.2930 33.7122 34.0993 34.3640 34.6767 35.3832 35.8249 36.2004 36.6700 37.0840 37.5519 39.2687 39.8273 40.3199 40.7645 42.5493 44.7283 45.8561 45.9331 46.0033 46.2963 46.5883 46.8069 46.9076 47.1600 47.3382 47.4131 47.7632 47.8189 48.0476 48.3219 48.5651 48.7436 48.9027 49.0037 49.1677 49.5395 49.7313 50.7399 51.3184 51.9145 52.2875 52.8420 53.8236 56.3565 62.7225 64.7070 65.0079 65.4523 65.6047 66.6823 66.8573 67.4535 70.1635 71.5674 72.0893 72.2804 72.4998 72.8883 73.9553 77.9665 78.5626 79.4675 83.1680 87.0243 88.6718 89.0615 270.4583 687.5162 688.6805 690.9355 694.3825 696.1977 697.9983 889.8728 890.4162 898.3449 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 0.712036 -0.417801 -0.413334 -0.402160 -0.764391 0.527865 0.518150 0.511557 0.486710 0.486093 -0.842227 0.519495 -0.897120 0.510154 0.537539 0.511691 -0.860815 0.482239 -0.842158 0.516433 -0.855738 0.488013 0.487767 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 4.2880 9.4178 9.4133 9.4022 8.7644 0.4721 0.4819 0.4884 0.5133 0.5139 8.8422 0.4805 8.8971 0.4898 0.4625 0.4883 8.8608 0.5178 8.8422 0.4836 8.8557 0.5120 0.5122 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 0.7120 -0.4178 -0.4133 -0.4022 -0.7644 0.5279 0.5181 0.5116 0.4867 0.4861 -0.8422 0.5195 -0.8971 0.5102 0.5375 0.5117 -0.8608 0.4822 -0.8422 0.5164 -0.8557 0.4880 0.4878 3.6388 0.9899 0.9898 1.0043 1.8832 0.7461 0.7503 0.7510 0.7482 0.7504 1.7757 0.7189 1.6996 0.7658 0.7149 0.7639 1.7198 0.7627 1.7713 0.7218 1.7265 0.7468 0.7428 3.6388 0.9899 0.9898 1.0043 1.8832 0.7461 0.7503 0.7510 0.7482 0.7504 1.7757 0.7189 1.6996 0.7658 0.7149 0.7639 1.7198 0.7627 1.7713 0.7218 1.7265 0.7468 0.7428 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.8457 0.8664 0.9451 0.8984 0.1045 0.2120 0.7328 0.5271 0.6395 0.6666 0.7491 0.7464 0.7185 0.3719 0.5526 0.5475 0.2133 0.3460 0.2161 0.7348 0.7212 0.7474 0 1 0 2 0 3 0 4 1 6 4 5 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 -0.007859553 -782.099557630974 -4.39172 5.39076 0.99904 3.45891 -3.92862 -0.46970 7.00089 -5.51027 1.49062 1.85490 4.71478 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;11,19,15;13;17;21/E:(2,3,4);(1,2);;;/CRV:1.4;1.3,2.3,3.2;1.3;;/rA:23nB4FFFOHHHHHO3HO3HH2HOHO3HOHH/rB:s1;s1;s1;s1;;;;;;s7;s11;s6;s13;s11;s13;s9;s17;s8s15;s19;s10;s21;s5;/rC:.2488,-.3294,-.8418;1.134,-1.3297,-1.3294;.2395,-.3644,.5694;.7345,.9106,-1.2689;-1.1096,-.5918,-1.2763;-2.1365,.3642,-.7381;2.7711,-1.6017,-.6621;1.7629,-.507,1.7276;-1.7109,3.6415,-1.4466;-2.16,.1129,2.3901;3.5491,-1.6461,-.0655;4.2132,-1.0456,-.4402;-2.7781,1.0667,-.3421;-2.2962,1.9654,-.4331;3.1683,-1.2012,.9612;-2.8794,.8577,.6563;-1.4616,3.2353,-.6078;-.5657,2.9069,-.7554;2.6804,-.7269,1.9735;2.6191,-1.4191,2.6489;-2.9891,.5371,2.1375;-3.6568,-.1483,2.2588;-1.2063,-.6185,-2.2354; 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 669.9635256789 Eh CNVDIIS on DIISMaxIt 12 DIISStart 0.200000 DIISMaxEq 5 DIISBfac 1.050 DIISMaxC 10.000 CNVTRAH auto Auto Start mean grad. ratio tolernc. 1.125000 Auto Start start iteration 1 Auto Start num. interpolation iter. 10 iterations 16 iterations Maxiter - #DIIS iter Number of Davidson start vectors 2 Converg. threshold I (grad. norm) 1.000e-04 Converg. threshold II (energy diff.) 1.000e-05 Micro threshold 0.100 Minimum threshold for Micro iter. 0.010 NR start threshold (gradient norm) 0.001 Initial trust radius 0.400 Minimum AH scaling param. (alpha) 1.000 Maximum AH scaling param. (alpha) 1000.000 Orbital update algorithm Taylor David. guess on Maximum white noise 0.010 Quad. conv. algorithm NR COSX micro iterations for RIJONX calc off CNVSOSCF off CNVShift on LevelShift 0.2500 ShiftErr 0.0010 CNVZerner off CNVDamp on DampFac 0.7000 DampMax 0.9800 DampMin 0.0000 DampErr 0.1000 CNVRico off MaxIter 125 SCFMode Direct Integral package SHARK and LIBINT hybrid scheme DirectResetFreq 20 Thresh 1.000e-09 Eh TCut 1.000e-10 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-05 Eh 1-El. energy change 1.000e-02 Eh TolErr 5.000e-04 Smallest eigenvalue 2.118e-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 0.012 sec Total time needed 0.017 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;11,19,15;13;17;21/E:(2,3,4);(1,2);;;/CRV:1.4;1.3,2.3,3.2;1.3;;/rA:23nB4FFFOHHHHHO3HO3HH2HOHO3HOHH/rB:s1;s1;s1;s1;;;;;;s7;s11;s6;s13;s11;s13;s9;s17;s8s15;s19;s10;s21;s5;/rC:.2488,-.3294,-.8418;1.134,-1.3297,-1.3294;.2395,-.3644,.5694;.7345,.9106,-1.2689;-1.1096,-.5918,-1.2763;-2.1365,.3642,-.7381;2.7711,-1.6017,-.6621;1.7629,-.507,1.7276;-1.7109,3.6415,-1.4466;-2.16,.1129,2.3901;3.5491,-1.6461,-.0655;4.2132,-1.0456,-.4402;-2.7781,1.0667,-.3421;-2.2962,1.9654,-.4331;3.1683,-1.2012,.9612;-2.8794,.8577,.6563;-1.4616,3.2353,-.6078;-.5657,2.9069,-.7554;2.6804,-.7269,1.9735;2.6191,-1.4191,2.6489;-2.9891,.5371,2.1375;-3.6568,-.1483,2.2588;-1.2063,-.6185,-2.2354; 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 1619 GEPOL Volume 1057.8310 GEPOL Surface-area 786.6322 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.2s -782.16504024 669.96352568 -1452.12856592 -2405.03329103 952.90472510 -0.14728676 -1559.36465667 777.19961642 2.00638887 46.000010160269 46.000010160269 92.000020320538 -49.256121940783 -4.187352681102 -53.443474621885 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 -681.9012 -681.8620 -681.6095 -532.2099 -532.0789 -531.6953 -531.0740 -531.0553 -530.4336 -192.1794 -35.7211 -34.5145 -34.3413 -32.7187 -32.1835 -31.7762 -31.0264 -30.8553 -30.1686 -17.9042 -17.8095 -17.5608 -17.4148 -17.3108 -17.1949 -16.5945 -16.5710 -16.0702 -15.3526 -15.2176 -14.0444 -13.8445 -13.2818 -13.1715 -12.9641 -12.8868 -12.7158 -12.5347 -12.1895 -12.1736 -11.6799 -11.6086 -11.3148 -10.9850 -10.7673 -10.3165 2.9477 3.3381 3.8103 4.3097 4.5338 5.6052 5.8571 6.0768 6.3184 6.7698 7.7946 8.5484 9.0527 9.2841 9.4630 9.7326 10.2311 12.6950 12.8444 13.1063 14.7210 20.5636 21.2514 21.8963 22.1324 22.6443 23.3942 23.7440 23.8465 24.2439 24.6109 24.9852 25.6594 25.9586 26.1879 26.3307 27.1792 27.3958 27.7586 28.3282 28.7750 29.7463 29.8991 30.7593 30.8254 31.0875 31.5126 31.6823 31.7685 31.8868 32.1623 32.4888 32.6719 33.2778 33.7274 34.1033 34.4422 34.6926 35.3896 35.8504 36.2080 36.6851 37.0934 37.5401 39.2566 39.8448 40.3374 40.7697 42.5751 44.7219 45.8408 45.9355 46.0245 46.2965 46.5951 46.8234 46.9217 47.1716 47.3510 47.4235 47.7641 47.8258 48.0467 48.3107 48.5604 48.7569 48.8830 48.9737 49.1539 49.5622 49.7312 50.7345 51.3043 51.9008 52.2751 52.8417 53.7974 56.3289 62.7316 64.6869 64.9757 65.4281 65.6747 66.6868 66.9390 67.4516 70.1425 71.5901 72.0814 72.2591 72.5971 72.9384 74.0009 77.8735 78.6047 79.4002 83.1565 87.0225 88.6582 89.0520 270.4575 687.5098 688.7464 690.9099 694.3789 696.2027 698.0051 889.8602 890.4012 898.3256 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 0.712976 -0.418011 -0.413160 -0.400688 -0.763693 0.527845 0.518336 0.511579 0.486839 0.485859 -0.843349 0.519520 -0.897521 0.510225 0.537191 0.511495 -0.860842 0.482431 -0.843410 0.516193 -0.855893 0.487856 0.488223 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 4.2870 9.4180 9.4132 9.4007 8.7637 0.4722 0.4817 0.4884 0.5132 0.5141 8.8433 0.4805 8.8975 0.4898 0.4628 0.4885 8.8608 0.5176 8.8434 0.4838 8.8559 0.5121 0.5118 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 0.7130 -0.4180 -0.4132 -0.4007 -0.7637 0.5278 0.5183 0.5116 0.4868 0.4859 -0.8433 0.5195 -0.8975 0.5102 0.5372 0.5115 -0.8608 0.4824 -0.8434 0.5162 -0.8559 0.4879 0.4882 3.6367 0.9897 0.9904 1.0063 1.8840 0.7457 0.7504 0.7514 0.7481 0.7507 1.7744 0.7189 1.6992 0.7655 0.7152 0.7643 1.7199 0.7625 1.7696 0.7221 1.7261 0.7469 0.7423 3.6367 0.9897 0.9904 1.0063 1.8840 0.7457 0.7504 0.7514 0.7481 0.7507 1.7744 0.7189 1.6992 0.7655 0.7152 0.7643 1.7199 0.7625 1.7696 0.7221 1.7261 0.7469 0.7423 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.8427 0.8643 0.9472 0.8988 0.1073 0.2127 0.7323 0.5260 0.6367 0.6646 0.7489 0.7465 0.7184 0.3729 0.5520 0.5484 0.2135 0.3454 0.2154 0.7345 0.7214 0.7476 0 1 0 2 0 3 0 4 1 6 4 5 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 -0.007873177 -782.099583665707 -4.46249 5.42752 0.96503 3.36959 -3.85333 -0.48374 6.95312 -5.51076 1.44236 1.80158 4.57925 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;11,19,15;13;17;21/E:(2,3,4);(1,2);;;/CRV:1.4;1.3,2.3,3.2;1.3;;/rA:23nB4FFFOHHHHHO3HO3HH2HOHO3HOHH/rB:s1;s1;s1;s1;;;;;;s7;s11;s6;s13;s11;s13;s9;s17;s8s15;s19;s10;s21;s5;/rC:.2546,-.3207,-.8412;1.1381,-1.3229,-1.3284;.2458,-.3549,.5695;.7413,.9187,-1.2683;-1.1026,-.5834,-1.277;-2.1318,.3668,-.7357;2.7607,-1.6091,-.6591;1.7603,-.4971,1.7228;-1.7268,3.6433,-1.4549;-2.1499,.0981,2.3888;3.5374,-1.6613,-.061;4.212,-1.0741,-.4378;-2.7759,1.0654,-.3364;-2.2983,1.9667,-.4297;3.1626,-1.2051,.9622;-2.8728,.8543,.6617;-1.4701,3.2401,-.6166;-.5737,2.9145,-.7698;2.6762,-.7214,1.9726;2.6088,-1.4085,2.6531;-2.9797,.5252,2.1438;-3.6478,-.1613,2.258;-1.1978,-.6047,-2.2359; 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 670.2203344511 Eh CNVDIIS on DIISMaxIt 12 DIISStart 0.200000 DIISMaxEq 5 DIISBfac 1.050 DIISMaxC 10.000 CNVTRAH auto Auto Start mean grad. ratio tolernc. 1.125000 Auto Start start iteration 1 Auto Start num. interpolation iter. 10 iterations 16 iterations Maxiter - #DIIS iter Number of Davidson start vectors 2 Converg. threshold I (grad. norm) 1.000e-04 Converg. threshold II (energy diff.) 1.000e-05 Micro threshold 0.100 Minimum threshold for Micro iter. 0.010 NR start threshold (gradient norm) 0.001 Initial trust radius 0.400 Minimum AH scaling param. (alpha) 1.000 Maximum AH scaling param. (alpha) 1000.000 Orbital update algorithm Taylor David. guess on Maximum white noise 0.010 Quad. conv. algorithm NR COSX micro iterations for RIJONX calc off CNVSOSCF off CNVShift on LevelShift 0.2500 ShiftErr 0.0010 CNVZerner off CNVDamp on DampFac 0.7000 DampMax 0.9800 DampMin 0.0000 DampErr 0.1000 CNVRico off MaxIter 125 SCFMode Direct Integral package SHARK and LIBINT hybrid scheme DirectResetFreq 20 Thresh 1.000e-09 Eh TCut 1.000e-10 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-05 Eh 1-El. energy change 1.000e-02 Eh TolErr 5.000e-04 Smallest eigenvalue 2.117e-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;11,19,15;13;17;21/E:(2,3,4);(1,2);;;/CRV:1.4;1.3,2.3,3.2;1.3;;/rA:23nB4FFFOHHHHHO3HO3HH2HOHO3HOHH/rB:s1;s1;s1;s1;;;;;;s7;s11;s6;s13;s11;s13;s9;s17;s8s15;s19;s10;s21;s5;/rC:.2546,-.3207,-.8412;1.1381,-1.3229,-1.3284;.2458,-.3549,.5695;.7413,.9187,-1.2683;-1.1026,-.5834,-1.277;-2.1318,.3668,-.7357;2.7607,-1.6091,-.6591;1.7603,-.4971,1.7228;-1.7268,3.6433,-1.4549;-2.1499,.0981,2.3888;3.5374,-1.6613,-.061;4.212,-1.0741,-.4378;-2.7759,1.0654,-.3364;-2.2983,1.9667,-.4297;3.1626,-1.2051,.9622;-2.8728,.8543,.6617;-1.4701,3.2401,-.6166;-.5737,2.9145,-.7698;2.6762,-.7214,1.9726;2.6088,-1.4085,2.6531;-2.9797,.5252,2.1438;-3.6478,-.1613,2.258;-1.1978,-.6047,-2.2359; 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 1617 GEPOL Volume 1057.6022 GEPOL Surface-area 786.1402 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.2s -782.16521541 670.22033445 -1452.38554986 -2405.52427945 953.13872959 -0.14712703 -1559.36293216 777.19771675 2.00639155 46.000006953957 46.000006953957 92.000013907913 -49.255944650595 -4.187446409395 -53.443391059991 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 -681.9136 -681.8756 -681.6162 -532.2009 -532.0664 -531.6954 -531.0712 -531.0553 -530.4384 -192.1839 -35.7344 -34.5300 -34.3505 -32.7078 -32.1810 -31.7645 -31.0208 -30.8518 -30.1807 -17.9161 -17.8039 -17.5603 -17.4158 -17.3052 -17.1886 -16.5915 -16.5686 -16.0774 -15.3650 -15.2277 -14.0380 -13.8440 -13.2837 -13.1784 -12.9627 -12.8951 -12.7119 -12.5366 -12.1987 -12.1844 -11.6883 -11.6024 -11.3213 -10.9850 -10.7644 -10.3222 2.9512 3.3408 3.8056 4.3145 4.5383 5.6087 5.8516 6.0940 6.3326 6.7643 7.7918 8.5661 9.0510 9.2751 9.4670 9.7214 10.2258 12.7019 12.8463 13.0949 14.7200 20.5579 21.2407 21.9136 22.1416 22.6534 23.3894 23.7482 23.8509 24.2199 24.5899 24.9840 25.6539 25.9602 26.1819 26.3177 27.1705 27.4011 27.7579 28.3274 28.7710 29.7463 29.8858 30.7514 30.8054 31.0853 31.5208 31.6837 31.7813 31.8947 32.1620 32.4879 32.6722 33.2669 33.7378 34.1057 34.4908 34.7063 35.3914 35.8660 36.2094 36.6975 37.0992 37.5252 39.2371 39.8467 40.3477 40.7786 42.5716 44.7260 45.8335 45.9397 46.0383 46.2970 46.5952 46.8341 46.9337 47.1771 47.3587 47.4310 47.7683 47.8275 48.0476 48.3128 48.5573 48.7649 48.8732 48.9601 49.1463 49.5789 49.7375 50.7410 51.2979 51.8890 52.2693 52.8447 53.7912 56.3199 62.7453 64.6765 64.9567 65.4259 65.7291 66.7128 66.9875 67.4811 70.1372 71.6077 72.0818 72.2547 72.6531 72.9696 74.0177 77.7942 78.6141 79.3895 83.1620 87.0271 88.6603 89.0439 270.4714 687.5037 688.7868 690.8906 694.3761 696.2104 697.9988 889.8671 890.3925 898.3177 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 0.712909 -0.417901 -0.412712 -0.400383 -0.763236 0.527839 0.518428 0.511541 0.486837 0.485720 -0.843601 0.519469 -0.897297 0.510301 0.537045 0.511356 -0.860787 0.482464 -0.844194 0.515927 -0.855945 0.487749 0.488470 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 4.2871 9.4179 9.4127 9.4004 8.7632 0.4722 0.4816 0.4885 0.5132 0.5143 8.8436 0.4805 8.8973 0.4897 0.4630 0.4886 8.8608 0.5175 8.8442 0.4841 8.8559 0.5123 0.5115 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 0.7129 -0.4179 -0.4127 -0.4004 -0.7632 0.5278 0.5184 0.5115 0.4868 0.4857 -0.8436 0.5195 -0.8973 0.5103 0.5370 0.5114 -0.8608 0.4825 -0.8442 0.5159 -0.8559 0.4877 0.4885 3.6364 0.9899 0.9912 1.0067 1.8846 0.7456 0.7505 0.7516 0.7481 0.7509 1.7741 0.7190 1.6996 0.7654 0.7154 0.7645 1.7199 0.7624 1.7685 0.7224 1.7260 0.7470 0.7421 3.6364 0.9899 0.9912 1.0067 1.8846 0.7456 0.7505 0.7516 0.7481 0.7509 1.7741 0.7190 1.6996 0.7654 0.7154 0.7645 1.7199 0.7624 1.7685 0.7224 1.7260 0.7470 0.7421 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.8414 0.8637 0.9479 0.8995 0.1087 0.2128 0.7321 0.5258 0.6353 0.6637 0.7489 0.7465 0.7184 0.3737 0.5520 0.5489 0.2134 0.3446 0.2152 0.7346 0.7216 0.7477 0 1 0 2 0 3 0 4 1 6 4 5 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 -0.007879470 -782.099595425956 -4.51310 5.45487 0.94177 3.29973 -3.80041 -0.50068 6.93690 -5.52118 1.41572 1.77253 4.50541 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;11,19,15;13;17;21/E:(2,3,4);(1,2);;;/CRV:1.4;1.3,2.3,3.2;1.3;;/rA:23nB4FFFOHHHHHO3HO3HH2HOHO3HOHH/rB:s1;s1;s1;s1;;;;;;s7;s11;s6;s13;s11;s13;s9;s17;s8s15;s19;s10;s21;s5;/rC:.2668,-.301,-.8439;1.1482,-1.3058,-1.3298;.2584,-.333,.5662;.7547,.9378,-1.2717;-1.0883,-.5648,-1.282;-2.1229,.3702,-.7273;2.7399,-1.6244,-.652;1.7568,-.4758,1.7139;-1.7633,3.6457,-1.471;-2.1253,.067,2.3872;3.5122,-1.6957,-.0487;4.2097,-1.1365,-.4269;-2.7718,1.0619,-.3237;-2.3052,1.9683,-.4261;3.1488,-1.2202,.9665;-2.8596,.8514,.6746;-1.4905,3.2491,-.6344;-.5933,2.9311,-.7991;2.6685,-.7104,1.9714;2.5873,-1.3842,2.6639;-2.9565,.5003,2.1578;-3.6251,-.1883,2.2578;-1.1794,-.5744,-2.2413; 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 670.6220729240 Eh CNVDIIS on DIISMaxIt 12 DIISStart 0.200000 DIISMaxEq 5 DIISBfac 1.050 DIISMaxC 10.000 CNVTRAH auto Auto Start mean grad. ratio tolernc. 1.125000 Auto Start start iteration 1 Auto Start num. interpolation iter. 10 iterations 16 iterations Maxiter - #DIIS iter Number of Davidson start vectors 2 Converg. threshold I (grad. norm) 1.000e-04 Converg. threshold II (energy diff.) 1.000e-05 Micro threshold 0.100 Minimum threshold for Micro iter. 0.010 NR start threshold (gradient norm) 0.001 Initial trust radius 0.400 Minimum AH scaling param. (alpha) 1.000 Maximum AH scaling param. (alpha) 1000.000 Orbital update algorithm Taylor David. guess on Maximum white noise 0.010 Quad. conv. algorithm NR COSX micro iterations for RIJONX calc off CNVSOSCF off CNVShift on LevelShift 0.2500 ShiftErr 0.0010 CNVZerner off CNVDamp on DampFac 0.7000 DampMax 0.9800 DampMin 0.0000 DampErr 0.1000 CNVRico off MaxIter 125 SCFMode Direct Integral package SHARK and LIBINT hybrid scheme DirectResetFreq 20 Thresh 1.000e-09 Eh TCut 1.000e-10 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-05 Eh 1-El. energy change 1.000e-02 Eh TolErr 5.000e-04 Smallest eigenvalue 2.114e-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 0.013 sec Total time needed 0.019 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;11,19,15;13;17;21/E:(2,3,4);(1,2);;;/CRV:1.4;1.3,2.3,3.2;1.3;;/rA:23nB4FFFOHHHHHO3HO3HH2HOHO3HOHH/rB:s1;s1;s1;s1;;;;;;s7;s11;s6;s13;s11;s13;s9;s17;s8s15;s19;s10;s21;s5;/rC:.2668,-.301,-.8439;1.1482,-1.3058,-1.3298;.2584,-.333,.5662;.7547,.9378,-1.2717;-1.0883,-.5648,-1.282;-2.1229,.3702,-.7273;2.7399,-1.6244,-.652;1.7568,-.4758,1.7139;-1.7633,3.6457,-1.471;-2.1253,.067,2.3872;3.5122,-1.6957,-.0487;4.2097,-1.1365,-.4269;-2.7718,1.0619,-.3237;-2.3052,1.9683,-.4261;3.1488,-1.2202,.9665;-2.8596,.8514,.6746;-1.4905,3.2491,-.6344;-.5933,2.9311,-.7991;2.6685,-.7104,1.9714;2.5873,-1.3842,2.6639;-2.9565,.5003,2.1578;-3.6251,-.1883,2.2578;-1.1794,-.5744,-2.2413; 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 1617 GEPOL Volume 1057.2421 GEPOL Surface-area 785.3084 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.2s -782.16547891 670.62207292 -1452.78755183 -2406.29235683 953.50480499 -0.14688844 -1559.36334235 777.19786344 2.00639170 46.000000188551 46.000000188551 92.000000377102 -49.255961224528 -4.187606061358 -53.443567285886 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 -681.9363 -681.8978 -681.6225 -532.1990 -532.0449 -531.7038 -531.0656 -531.0544 -530.4467 -192.1934 -35.7566 -34.5583 -34.3620 -32.6933 -32.1852 -31.7455 -31.0118 -30.8479 -30.1973 -17.9385 -17.7995 -17.5611 -17.4267 -17.3018 -17.1766 -16.5857 -16.5641 -16.0869 -15.3853 -15.2422 -14.0283 -13.8435 -13.2881 -13.1905 -12.9618 -12.9093 -12.7050 -12.5405 -12.2143 -12.2013 -11.7023 -11.5931 -11.3351 -10.9848 -10.7599 -10.3303 2.9565 3.3467 3.7978 4.3228 4.5421 5.6152 5.8428 6.1228 6.3588 6.7524 7.7846 8.5994 9.0458 9.2547 9.4778 9.7024 10.2236 12.7184 12.8411 13.0749 14.7168 20.5468 21.2167 21.9462 22.1562 22.6678 23.3752 23.7453 23.8597 24.1719 24.5546 24.9861 25.6434 25.9611 26.1730 26.2908 27.1588 27.4042 27.7566 28.3247 28.7542 29.7448 29.8575 30.7346 30.7559 31.0732 31.5253 31.6928 31.8075 31.9100 32.1603 32.4875 32.6766 33.2455 33.7596 34.1103 34.5720 34.7345 35.3897 35.9043 36.2197 36.7257 37.1096 37.4976 39.1935 39.8348 40.3682 40.8005 42.5583 44.7275 45.8173 45.9457 46.0565 46.2917 46.5857 46.8527 46.9482 47.1868 47.3714 47.4402 47.7728 47.8327 48.0428 48.3212 48.5542 48.7760 48.8570 48.9448 49.1345 49.6093 49.7514 50.7554 51.2892 51.8600 52.2631 52.8508 53.7804 56.3013 62.7642 64.6612 64.9235 65.4075 65.8300 66.7634 67.0606 67.5497 70.1258 71.6360 72.0839 72.2535 72.7269 73.0406 74.0384 77.6476 78.6339 79.3972 83.1665 87.0229 88.6623 89.0269 270.4876 687.4931 688.8541 690.8480 694.3612 696.2252 697.9727 889.8801 890.3790 898.2993 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 0.712791 -0.417577 -0.411909 -0.400158 -0.762467 0.528025 0.518832 0.511347 0.486801 0.485427 -0.844145 0.519606 -0.896795 0.510524 0.536860 0.511246 -0.860705 0.482539 -0.845807 0.515338 -0.856113 0.487500 0.488841 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 4.2872 9.4176 9.4119 9.4002 8.7625 0.4720 0.4812 0.4887 0.5132 0.5146 8.8441 0.4804 8.8968 0.4895 0.4631 0.4888 8.8607 0.5175 8.8458 0.4847 8.8561 0.5125 0.5112 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 0.7128 -0.4176 -0.4119 -0.4002 -0.7625 0.5280 0.5188 0.5113 0.4868 0.4854 -0.8441 0.5196 -0.8968 0.5105 0.5369 0.5112 -0.8607 0.4825 -0.8458 0.5153 -0.8561 0.4875 0.4888 3.6359 0.9903 0.9926 1.0068 1.8855 0.7453 0.7504 0.7520 0.7482 0.7513 1.7735 0.7189 1.7005 0.7653 0.7157 0.7650 1.7200 0.7621 1.7662 0.7229 1.7256 0.7472 0.7417 3.6359 0.9903 0.9926 1.0068 1.8855 0.7453 0.7504 0.7520 0.7482 0.7513 1.7735 0.7189 1.7005 0.7653 0.7157 0.7650 1.7200 0.7621 1.7662 0.7229 1.7256 0.7472 0.7417 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.8391 0.8628 0.9489 0.9011 0.1114 0.2126 0.7319 0.5257 0.6324 0.6623 0.7489 0.7466 0.7183 0.3758 0.5520 0.5499 0.2131 0.3428 0.2145 0.7350 0.7221 0.7479 0 1 0 2 0 3 0 4 1 6 4 5 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 -0.007888975 -782.099585189415 -4.62021 5.51335 0.89314 3.13700 -3.67735 -0.54035 6.94069 -5.56484 1.37585 1.72703 4.38976 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;11,19,15;13;17;21/E:(2,3,4);(1,2);;;/CRV:1.4;1.3,2.3,3.2;1.3;;/rA:23nB4FFFOHHHHHO3HO3HH2HOHO3HOHH/rB:s1;s1;s1;s1;;;;;;s7;s11;s6;s13;s11;s13;s9;s17;s8s15;s19;s10;s21;s5;/rC:.2685,-.2968,-.8495;1.1501,-1.3021,-1.3331;.26,-.3252,.5602;.7568,.9417,-1.2803;-1.0865,-.5609,-1.288;-2.124,.3727,-.7311;2.7386,-1.6314,-.6487;1.7572,-.4736,1.7164;-1.7712,3.6452,-1.4733;-2.1189,.067,2.3919;3.5087,-1.7013,-.0436;4.206,-1.1444,-.4215;-2.7717,1.0601,-.3204;-2.309,1.9675,-.4229;3.1461,-1.225,.969;-2.8529,.8464,.6777;-1.4979,3.2509,-.6364;-.6002,2.9352,-.8002;2.6677,-.7117,1.9738;2.5841,-1.3827,2.6678;-2.9501,.4989,2.1617;-3.6181,-.1903,2.2599;-1.1736,-.5718,-2.2477; 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 670.4974058551 Eh CNVDIIS on DIISMaxIt 12 DIISStart 0.200000 DIISMaxEq 5 DIISBfac 1.050 DIISMaxC 10.000 CNVTRAH auto Auto Start mean grad. ratio tolernc. 1.125000 Auto Start start iteration 1 Auto Start num. interpolation iter. 10 iterations 16 iterations Maxiter - #DIIS iter Number of Davidson start vectors 2 Converg. threshold I (grad. norm) 1.000e-04 Converg. threshold II (energy diff.) 1.000e-05 Micro threshold 0.100 Minimum threshold for Micro iter. 0.010 NR start threshold (gradient norm) 0.001 Initial trust radius 0.400 Minimum AH scaling param. (alpha) 1.000 Maximum AH scaling param. (alpha) 1000.000 Orbital update algorithm Taylor David. guess on Maximum white noise 0.010 Quad. conv. algorithm NR COSX micro iterations for RIJONX calc off CNVSOSCF off CNVShift on LevelShift 0.2500 ShiftErr 0.0010 CNVZerner off CNVDamp on DampFac 0.7000 DampMax 0.9800 DampMin 0.0000 DampErr 0.1000 CNVRico off MaxIter 125 SCFMode Direct Integral package SHARK and LIBINT hybrid scheme DirectResetFreq 20 Thresh 1.000e-09 Eh TCut 1.000e-10 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-05 Eh 1-El. energy change 1.000e-02 Eh TolErr 5.000e-04 Smallest eigenvalue 2.119e-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 0.015 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;11,19,15;13;17;21/E:(2,3,4);(1,2);;;/CRV:1.4;1.3,2.3,3.2;1.3;;/rA:23nB4FFFOHHHHHO3HO3HH2HOHO3HOHH/rB:s1;s1;s1;s1;;;;;;s7;s11;s6;s13;s11;s13;s9;s17;s8s15;s19;s10;s21;s5;/rC:.2685,-.2968,-.8495;1.1501,-1.3021,-1.3331;.26,-.3252,.5602;.7568,.9417,-1.2803;-1.0865,-.5609,-1.288;-2.124,.3727,-.7311;2.7386,-1.6314,-.6487;1.7572,-.4736,1.7164;-1.7712,3.6452,-1.4733;-2.1189,.067,2.3919;3.5087,-1.7013,-.0436;4.206,-1.1444,-.4215;-2.7717,1.0601,-.3204;-2.309,1.9675,-.4229;3.1461,-1.225,.969;-2.8529,.8464,.6777;-1.4979,3.2509,-.6364;-.6002,2.9352,-.8002;2.6677,-.7117,1.9738;2.5841,-1.3827,2.6678;-2.9501,.4989,2.1617;-3.6181,-.1903,2.2599;-1.1736,-.5718,-2.2477; 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 1615 GEPOL Volume 1057.3560 GEPOL Surface-area 785.5942 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.2s -782.16540570 670.49740586 -1452.66281156 -2406.04406535 953.38125379 -0.14697220 -1559.37664883 777.21124313 2.00637428 45.999998841398 45.999998841398 91.999997682796 -49.257602301211 -4.187661560569 -53.445263861780 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 -681.9382 -681.8997 -681.6087 -532.2071 -532.0291 -531.7150 -531.0636 -531.0503 -530.4463 -192.1881 -35.7535 -34.5588 -34.3515 -32.7101 -32.1974 -31.7553 -31.0157 -30.8525 -30.1960 -17.9434 -17.8158 -17.5689 -17.4381 -17.3122 -17.1788 -16.5902 -16.5687 -16.0827 -15.3832 -15.2380 -14.0301 -13.8437 -13.2872 -13.1875 -12.9621 -12.9074 -12.7068 -12.5437 -12.2119 -12.1979 -11.6977 -11.5952 -11.3352 -10.9877 -10.7616 -10.3277 2.9595 3.3512 3.7999 4.3298 4.5443 5.6170 5.8460 6.1278 6.3601 6.7489 7.7842 8.6034 9.0529 9.2596 9.4811 9.7052 10.2167 12.7245 12.8405 13.0718 14.7189 20.5459 21.2144 21.9424 22.1431 22.6673 23.3747 23.7472 23.8593 24.1836 24.5682 24.9948 25.6488 25.9608 26.1779 26.2973 27.1574 27.4065 27.7551 28.3212 28.7488 29.7452 29.8643 30.7378 30.7580 31.0741 31.5333 31.6898 31.8093 31.9176 32.1579 32.4916 32.6804 33.2490 33.7626 34.1076 34.5684 34.7383 35.3864 35.8979 36.2115 36.7301 37.0981 37.4876 39.1827 39.8233 40.3601 40.8014 42.5401 44.7283 45.8152 45.9466 46.0435 46.2880 46.5766 46.8482 46.9421 47.1822 47.3673 47.4377 47.7731 47.8282 48.0415 48.3245 48.5527 48.7787 48.8600 48.9471 49.1365 49.6044 49.7569 50.7655 51.2951 51.8544 52.2648 52.8566 53.7880 56.3051 62.7605 64.6728 64.9353 65.4119 65.8304 66.7803 67.0762 67.5836 70.1279 71.6384 72.0997 72.2724 72.7218 73.0418 74.0172 77.6506 78.6096 79.4630 83.1762 87.0159 88.6689 89.0211 270.4914 687.4902 688.8486 690.8503 694.3593 696.2283 697.9525 889.8881 890.3792 898.2957 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 0.712375 -0.417418 -0.411798 -0.400806 -0.762604 0.528056 0.518973 0.511103 0.486733 0.485417 -0.843739 0.519639 -0.896515 0.510655 0.537001 0.511393 -0.860705 0.482485 -0.845555 0.515062 -0.855998 0.487497 0.488750 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 4.2876 9.4174 9.4118 9.4008 8.7626 0.4719 0.4810 0.4889 0.5133 0.5146 8.8437 0.4804 8.8965 0.4893 0.4630 0.4886 8.8607 0.5175 8.8456 0.4849 8.8560 0.5125 0.5112 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 0.7124 -0.4174 -0.4118 -0.4008 -0.7626 0.5281 0.5190 0.5111 0.4867 0.4854 -0.8437 0.5196 -0.8965 0.5107 0.5370 0.5114 -0.8607 0.4825 -0.8456 0.5151 -0.8560 0.4875 0.4888 3.6365 0.9905 0.9926 1.0058 1.8854 0.7455 0.7503 0.7521 0.7482 0.7513 1.7739 0.7189 1.7009 0.7652 0.7156 0.7648 1.7198 0.7620 1.7663 0.7232 1.7258 0.7472 0.7418 3.6365 0.9905 0.9926 1.0058 1.8854 0.7455 0.7503 0.7521 0.7482 0.7513 1.7739 0.7189 1.7009 0.7652 0.7156 0.7648 1.7198 0.7620 1.7663 0.7232 1.7258 0.7472 0.7418 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.8396 0.8637 0.9483 0.9014 0.1112 0.2121 0.7320 0.5264 0.6326 0.6632 0.7490 0.7467 0.7182 0.3764 0.5524 0.5495 0.2128 0.3421 0.2147 0.7352 0.7224 0.7479 0 1 0 2 0 3 0 4 1 6 4 5 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 -0.007884180 -782.099592992695 -4.63402 5.52535 0.89133 3.09255 -3.65228 -0.55973 6.99124 -5.59846 1.39278 1.74574 4.43731 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;11,19,15;13;17;21/E:(2,3,4);(1,2);;;/CRV:1.4;1.3,2.3,3.2;1.3;;/rA:23nB4FFFOHHHHHO3HO3HH2HOHO3HOHH/rB:s1;s1;s1;s1;;;;;;s7;s11;s6;s13;s11;s13;s9;s17;s8s15;s19;s10;s21;s5;/rC:.2685,-.2968,-.8495;1.1501,-1.3021,-1.3331;.26,-.3252,.5602;.7568,.9417,-1.2803;-1.0865,-.5609,-1.288;-2.124,.3727,-.7311;2.7386,-1.6314,-.6487;1.7572,-.4736,1.7164;-1.7712,3.6452,-1.4733;-2.1189,.067,2.3919;3.5087,-1.7013,-.0436;4.206,-1.1444,-.4215;-2.7717,1.0601,-.3204;-2.309,1.9675,-.4229;3.1461,-1.225,.969;-2.8529,.8464,.6777;-1.4979,3.2509,-.6364;-.6002,2.9352,-.8002;2.6677,-.7117,1.9738;2.5841,-1.3827,2.6678;-2.9501,.4989,2.1617;-3.6181,-.1903,2.2599;-1.1736,-.5718,-2.2477; 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 670.4974058551 Eh CNVDIIS on DIISMaxIt 12 DIISStart 0.200000 DIISMaxEq 5 DIISBfac 1.050 DIISMaxC 10.000 CNVTRAH auto Auto Start mean grad. ratio tolernc. 1.125000 Auto Start start iteration 1 Auto Start num. interpolation iter. 10 iterations 16 iterations Maxiter - #DIIS iter Number of Davidson start vectors 2 Converg. threshold I (grad. norm) 1.000e-04 Converg. threshold II (energy diff.) 1.000e-05 Micro threshold 0.100 Minimum threshold for Micro iter. 0.010 NR start threshold (gradient norm) 0.001 Initial trust radius 0.400 Minimum AH scaling param. (alpha) 1.000 Maximum AH scaling param. (alpha) 1000.000 Orbital update algorithm Taylor David. guess on Maximum white noise 0.010 Quad. conv. algorithm NR COSX micro iterations for RIJONX calc off CNVSOSCF off CNVShift on LevelShift 0.2500 ShiftErr 0.0010 CNVZerner off CNVDamp on DampFac 0.7000 DampMax 0.9800 DampMin 0.0000 DampErr 0.1000 CNVRico off MaxIter 125 SCFMode Direct Integral package SHARK and LIBINT hybrid scheme DirectResetFreq 20 Thresh 1.000e-09 Eh TCut 1.000e-10 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-05 Eh 1-El. energy change 1.000e-02 Eh TolErr 5.000e-04 Smallest eigenvalue 2.119e-02 Time for diagonalization 0.011 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 0.026 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;11,19,15;13;17;21/E:(2,3,4);(1,2);;;/CRV:1.4;1.3,2.3,3.2;1.3;;/rA:23nB4FFFOHHHHHO3HO3HH2HOHO3HOHH/rB:s1;s1;s1;s1;;;;;;s7;s11;s6;s13;s11;s13;s9;s17;s8s15;s19;s10;s21;s5;/rC:.2685,-.2968,-.8495;1.1501,-1.3021,-1.3331;.26,-.3252,.5602;.7568,.9417,-1.2803;-1.0865,-.5609,-1.288;-2.124,.3727,-.7311;2.7386,-1.6314,-.6487;1.7572,-.4736,1.7164;-1.7712,3.6452,-1.4733;-2.1189,.067,2.3919;3.5087,-1.7013,-.0436;4.206,-1.1444,-.4215;-2.7717,1.0601,-.3204;-2.309,1.9675,-.4229;3.1461,-1.225,.969;-2.8529,.8464,.6777;-1.4979,3.2509,-.6364;-.6002,2.9352,-.8002;2.6677,-.7117,1.9738;2.5841,-1.3827,2.6678;-2.9501,.4989,2.1617;-3.6181,-.1903,2.2599;-1.1736,-.5718,-2.2477; 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 1615 GEPOL Volume 1057.3560 GEPOL Surface-area 785.5942 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.2s -782.16536845 670.49740586 -1452.66277431 -2406.04185053 953.37907622 -0.14697331 -1559.37400731 777.20863886 2.00637760 45.999998842118 45.999998842118 91.999997684236 -49.257531606580 -4.187658750765 -53.445190357345 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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0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -681.9362 -681.8971 -681.6125 -532.1939 -532.0313 -531.7074 -531.0628 -531.0474 -530.4454 -192.1869 -35.7529 -34.5576 -34.3519 -32.7071 -32.1951 -31.7532 -31.0148 -30.8513 -30.1950 -17.9413 -17.8138 -17.5673 -17.4366 -17.3102 -17.1779 -16.5896 -16.5678 -16.0821 -15.3826 -15.2374 -14.0287 -13.8429 -13.2864 -13.1870 -12.9612 -12.9066 -12.7054 -12.5424 -12.2113 -12.1972 -11.6974 -11.5933 -11.3347 -10.9867 -10.7606 -10.3270 2.9603 3.3522 3.8004 4.3310 4.5449 5.6173 5.8466 6.1292 6.3607 6.7496 7.7846 8.6042 9.0537 9.2604 9.4823 9.7063 10.2174 12.7253 12.8415 13.0726 14.7194 20.5467 21.2150 21.9430 22.1444 22.6682 23.3754 23.7479 23.8599 24.1854 24.5695 24.9953 25.6496 25.9616 26.1787 26.2984 27.1579 27.4073 27.7562 28.3221 28.7497 29.7457 29.8648 30.7384 30.7603 31.0747 31.5340 31.6901 31.8112 31.9186 32.1584 32.4925 32.6811 33.2496 33.7633 34.1081 34.5697 34.7388 35.3873 35.8985 36.2125 36.7308 37.0989 37.4880 39.1833 39.8236 40.3607 40.8022 42.5410 44.7292 45.8167 45.9477 46.0454 46.2891 46.5780 46.8492 46.9434 47.1829 47.3682 47.4389 47.7742 47.8285 48.0423 48.3254 48.5534 48.7796 48.8605 48.9480 49.1371 49.6060 49.7583 50.7665 51.2958 51.8552 52.2656 52.8574 53.7888 56.3055 62.7613 64.6735 64.9360 65.4129 65.8310 66.7811 67.0777 67.5856 70.1291 71.6388 72.1000 72.2734 72.7234 73.0434 74.0184 77.6520 78.6109 79.4645 83.1770 87.0165 88.6699 89.0214 270.4926 687.4926 688.8529 690.8520 694.3605 696.2337 697.9579 889.8897 890.3786 898.2956 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 0.712375 -0.417415 -0.411774 -0.400873 -0.762607 0.528025 0.518902 0.511099 0.486718 0.485426 -0.843514 0.519595 -0.896380 0.510632 0.536972 0.511350 -0.860680 0.482464 -0.845624 0.515074 -0.855992 0.487494 0.488731 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 4.2876 9.4174 9.4118 9.4009 8.7626 0.4720 0.4811 0.4889 0.5133 0.5146 8.8435 0.4804 8.8964 0.4894 0.4630 0.4887 8.8607 0.5175 8.8456 0.4849 8.8560 0.5125 0.5113 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 0.7124 -0.4174 -0.4118 -0.4009 -0.7626 0.5280 0.5189 0.5111 0.4867 0.4854 -0.8435 0.5196 -0.8964 0.5106 0.5370 0.5113 -0.8607 0.4825 -0.8456 0.5151 -0.8560 0.4875 0.4887 3.6366 0.9905 0.9926 1.0057 1.8854 0.7455 0.7504 0.7521 0.7483 0.7513 1.7742 0.7189 1.7010 0.7653 0.7157 0.7649 1.7199 0.7620 1.7662 0.7232 1.7258 0.7472 0.7418 3.6366 0.9905 0.9926 1.0057 1.8854 0.7455 0.7504 0.7521 0.7483 0.7513 1.7742 0.7189 1.7010 0.7653 0.7157 0.7649 1.7199 0.7620 1.7662 0.7232 1.7258 0.7472 0.7418 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.8397 0.8637 0.9482 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