Orca 5.0.3 RELEASE 1 2 3 4 4s 8s4p1d 8s4p1d 8s4p1d 2s 4s2p1d 4s2p1d 4s2p1d 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 H O H O H H H O H O H H O H H B F F F 1 2 1 2 1 1 1 2 1 2 1 1 2 1 1 3 4 4 4 147.8032096 AuxInfo=1/0/N:16,17,18,19,8;2;4;10;13/E:(2,3,4);;;;/CRV:1.4,5.3;;;;/rA:19nHOHOHHHO3HOHHOHHB4FFF/rB:;s2;;s4;s2;s4;s1;s8;;s10;s10;;s13;s13;s8;s16;s16;s16;/rC:-.8266,1.1371,-.5081;1.9326,1.7754,.5208;1.6935,1.8171,1.4539;-3.4498,-.0566,1.0628;-2.7622,-.3979,1.6458;2.6781,1.1261,.4745;-3.5231,-.7288,.3764;.0516,.6132,-.6732;.8229,1.0982,-.1772;-2.0895,1.8679,-.2603;-2.6423,1.2188,.2384;-2.533,1.9747,-1.1093;3.827,-.1137,.2863;3.3477,-.7326,-.2758;3.8754,-.5597,1.1386;-.0305,-.8735,-.4438;1.0562,-1.4615,-1.0836;.007,-1.1571,.9189;-1.2223,-1.3186,-.999; 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 551 RIJ-ON(X) (HFX calculated with O(N)) on functions 551 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 82 Dim 155 ENuc 549.6058592616 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 2.159e-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 0.006 sec Total time needed 0.014 sec 0 1 pbeh-3c DEFGRID2 loosescf smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 cpcm smd true smdsolvent "WATER" 147.8032096 AuxInfo=1/0/N:16,17,18,19,8;2;4;10;13/E:(2,3,4);;;;/CRV:1.4,5.3;;;;/rA:19nHOHOHHHO3HOHHOHHB4FFF/rB:;s2;;s4;s2;s4;s1;s8;;s10;s10;;s13;s13;s8;s16;s16;s16;/rC:-.8266,1.1371,-.5081;1.9326,1.7754,.5208;1.6935,1.8171,1.4539;-3.4498,-.0566,1.0628;-2.7622,-.3979,1.6458;2.6781,1.1261,.4745;-3.5231,-.7288,.3764;.0516,.6132,-.6732;.8229,1.0982,-.1772;-2.0895,1.8679,-.2603;-2.6423,1.2188,.2384;-2.533,1.9747,-1.1093;3.827,-.1137,.2863;3.3477,-.7326,-.2758;3.8754,-.5597,1.1386;-.0305,-.8735,-.4438;1.0562,-1.4615,-1.0836;.007,-1.1571,.9189;-1.2223,-1.3186,-.999; Epsilon 78.3550 Refrac 1.3328 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM H O B F 1.2000 1.5200 1.9200 1.7300 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 1375 GEPOL Volume 944.7361 GEPOL Surface-area 716.4136 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.1s -705.43641053 549.60585926 -1255.04226979 -2073.72619697 818.68392718 -0.06228430 -1406.55063811 701.11422758 2.00616473 40.999973455518 40.999973455518 81.999946911035 -44.220870943229 -3.736883557602 -47.957754500830 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 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 -681.5884 -681.5839 -681.5328 -531.1260 -530.6552 -530.6487 -530.6094 -530.5994 -192.1903 -35.6279 -34.3285 -34.2738 -31.4528 -30.8088 -30.6726 -30.3518 -30.1618 -17.6189 -17.3262 -16.3687 -16.3311 -16.1799 -16.1648 -15.9606 -15.2523 -14.9736 -13.4995 -13.0860 -12.9821 -12.7180 -12.6041 -12.4948 -12.3635 -12.0574 -11.8808 -11.4694 -11.2520 -10.5861 -10.4616 -10.3875 -10.3110 3.1649 3.4706 4.7157 4.9131 5.8195 5.9340 6.9749 7.1192 7.7055 8.3776 8.4889 8.7885 10.1422 10.3596 11.3745 13.0668 13.8849 14.9978 22.1216 22.4087 22.5083 23.3901 23.5377 24.3257 25.2259 25.5224 25.6572 26.5651 26.6543 27.4693 27.6277 28.0103 28.7682 29.3171 29.8845 30.1938 30.6840 31.1035 31.2993 31.5557 32.1500 32.3163 32.7201 32.7949 32.9872 33.5252 33.7172 34.0257 34.5125 34.7967 35.4971 36.1092 36.2071 36.5770 37.2865 37.3828 37.8387 39.2675 40.5552 41.6036 45.0565 45.9159 46.2248 47.0054 47.4134 47.6725 47.8572 47.9365 48.0642 48.1533 48.2798 48.3005 48.5026 48.6543 48.7449 49.0103 49.0852 49.1083 49.7263 51.6909 52.1308 52.4545 52.8490 53.7032 55.7735 56.8774 60.1649 64.9054 64.9478 66.8231 67.2957 68.4366 68.7759 69.5251 70.0847 72.4868 72.5200 74.4537 74.6754 76.5858 80.2620 82.4093 87.8448 88.8819 89.0124 270.1791 687.1678 688.3637 693.3165 695.1632 698.6107 890.5416 891.4403 899.2586 -0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 H O H O H H H O H O H H O H H B F F F 0.525464 -0.900352 0.475319 -0.865531 0.475857 0.478509 0.472898 -0.820899 0.526088 -0.899638 0.477630 0.475907 -0.867684 0.472318 0.474783 0.695447 -0.397167 -0.401025 -0.397923 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 H O H O H H H O H O H H O H H B F F F 0.4745 8.9004 0.5247 8.8655 0.5241 0.5215 0.5271 8.8209 0.4739 8.8996 0.5224 0.5241 8.8677 0.5277 0.5252 4.3046 9.3972 9.4010 9.3979 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 5.0000 9.0000 9.0000 9.0000 0.5255 -0.9004 0.4753 -0.8655 0.4759 0.4785 0.4729 -0.8209 0.5261 -0.8996 0.4776 0.4759 -0.8677 0.4723 0.4748 0.6954 -0.3972 -0.4010 -0.3979 0.7449 1.6744 0.7596 1.6962 0.7601 0.7951 0.7649 1.8116 0.7438 1.6750 0.7962 0.7587 1.6922 0.7699 0.7592 3.6830 1.0018 1.0006 0.9994 0.7449 1.6744 0.7596 1.6962 0.7601 0.7951 0.7649 1.8116 0.7438 1.6750 0.7962 0.7587 1.6922 0.7699 0.7592 3.6830 1.0018 1.0006 0.9994 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.5039 0.2362 0.7583 0.6342 0.2367 0.7556 0.7560 0.1561 0.1604 0.5024 0.7500 0.6387 0.7583 0.7484 0.7605 0.9488 0.9590 0.9543 0 7 0 9 1 2 1 5 1 8 3 4 3 6 3 10 5 12 7 8 7 15 9 10 9 11 12 13 12 14 15 16 15 17 15 18 -0.006533284 -705.382702245818 0.25461 -0.49644 -0.24183 10.43585 -9.83520 0.60064 4.80741 -3.42584 1.38157 1.52578 3.87821 Orca 5.0.3 RELEASE 1 2 3 4 4s 8s4p1d 8s4p1d 8s4p1d 2s 4s2p1d 4s2p1d 4s2p1d 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 H O H O H H H O H O H H O H H B F F F 1 2 1 2 1 1 1 2 1 2 1 1 2 1 1 3 4 4 4 147.8032096 AuxInfo=1/0/N:16,17,18,19,8;2;4;10;13/E:(2,3,4);;;;/CRV:1.4,5.3;;;;/rA:19nHOHOHHHO3HOHHOHHB4FFF/rB:;s2;;s4;s2;s4;s1;s8;;s10;s10;;s13;s13;s8;s16;s16;s16;/rC:-.8273,1.1355,-.509;1.9338,1.7755,.5176;1.6947,1.8228,1.4505;-3.4514,-.0576,1.0628;-2.7681,-.4022,1.6484;2.6777,1.1243,.4755;-3.5224,-.7279,.3742;.0513,.6121,-.6735;.8227,1.0982,-.179;-2.0883,1.8669,-.2548;-2.6461,1.2123,.2313;-2.5278,1.9879,-1.1046;3.8288,-.1143,.2857;3.348,-.7309,-.2774;3.8728,-.5602,1.1383;-.0298,-.8744,-.4423;1.0579,-1.4625,-1.0807;.0073,-1.1559,.9208;-1.221,-1.3212,-.9976; 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 551 RIJ-ON(X) (HFX calculated with O(N)) on functions 551 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 82 Dim 155 ENuc 549.5729279451 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 2.161e-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 0.006 sec Total time needed 0.013 sec 0 1 pbeh-3c DEFGRID2 loosescf smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 cpcm smd true smdsolvent "WATER" 147.8032096 AuxInfo=1/0/N:16,17,18,19,8;2;4;10;13/E:(2,3,4);;;;/CRV:1.4,5.3;;;;/rA:19nHOHOHHHO3HOHHOHHB4FFF/rB:;s2;;s4;s2;s4;s1;s8;;s10;s10;;s13;s13;s8;s16;s16;s16;/rC:-.8273,1.1355,-.509;1.9338,1.7755,.5176;1.6947,1.8228,1.4505;-3.4514,-.0576,1.0628;-2.7681,-.4022,1.6484;2.6777,1.1243,.4755;-3.5224,-.7279,.3742;.0513,.6121,-.6735;.8227,1.0982,-.179;-2.0883,1.8669,-.2548;-2.6461,1.2123,.2313;-2.5278,1.9879,-1.1046;3.8288,-.1143,.2857;3.348,-.7309,-.2774;3.8728,-.5602,1.1383;-.0298,-.8744,-.4423;1.0579,-1.4625,-1.0807;.0073,-1.1559,.9208;-1.221,-1.3212,-.9976; Epsilon 78.3550 Refrac 1.3328 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM H O B F 1.2000 1.5200 1.9200 1.7300 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 1374 GEPOL Volume 944.5565 GEPOL Surface-area 716.4110 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.1s -705.43641238 549.57292795 -1255.00934032 -2073.66360748 818.65426716 -0.06234090 -1406.55042636 701.11401398 2.00616504 40.999972059608 40.999972059608 81.999944119216 -44.220868493868 -3.736887500079 -47.957755993947 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 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 -681.5902 -681.5849 -681.5326 -531.1204 -530.6581 -530.6494 -530.6042 -530.6016 -192.1908 -35.6278 -34.3289 -34.2738 -31.4508 -30.8097 -30.6749 -30.3519 -30.1607 -17.6183 -17.3260 -16.3679 -16.3225 -16.1869 -16.1659 -15.9599 -15.2522 -14.9738 -13.4991 -13.0835 -12.9815 -12.7175 -12.6039 -12.4972 -12.3627 -12.0583 -11.8819 -11.4699 -11.2499 -10.5820 -10.4613 -10.3920 -10.3137 3.1666 3.4714 4.7122 4.9127 5.8182 5.9374 6.9735 7.1188 7.7054 8.3822 8.4865 8.7946 10.1425 10.3604 11.3755 13.0617 13.8839 14.9953 22.1236 22.4102 22.5132 23.3920 23.5486 24.3314 25.2258 25.5161 25.6529 26.5660 26.6596 27.4718 27.6325 28.0099 28.7521 29.3216 29.8792 30.1915 30.6776 31.0981 31.3154 31.5607 32.1494 32.3188 32.7189 32.7946 32.9857 33.5252 33.7108 34.0242 34.5008 34.7987 35.4936 36.1083 36.2185 36.5783 37.2779 37.3655 37.8360 39.2805 40.5518 41.6137 45.0587 45.9134 46.2260 47.0026 47.4099 47.6689 47.8565 47.9336 48.0622 48.1564 48.2809 48.3006 48.5060 48.6506 48.7450 49.0129 49.0823 49.1091 49.7276 51.6894 52.1321 52.4531 52.8466 53.7025 55.7718 56.8776 60.1657 64.9126 64.9538 66.8236 67.2933 68.4785 68.8197 69.5179 70.0847 72.4511 72.5145 74.4671 74.6710 76.5869 80.2685 82.4065 87.8444 88.8802 89.0095 270.1788 687.1653 688.3616 693.3430 695.1847 698.6135 890.5397 891.4348 899.2549 -0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 H O H O H H H O H O H H O H H B F F F 0.525453 -0.900344 0.475316 -0.865456 0.475854 0.478418 0.473007 -0.820838 0.526080 -0.899736 0.477674 0.475845 -0.867700 0.472257 0.474773 0.695599 -0.397393 -0.400962 -0.397848 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 H O H O H H H O H O H H O H H B F F F 0.4745 8.9003 0.5247 8.8655 0.5241 0.5216 0.5270 8.8208 0.4739 8.8997 0.5223 0.5242 8.8677 0.5277 0.5252 4.3044 9.3974 9.4010 9.3978 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 5.0000 9.0000 9.0000 9.0000 0.5255 -0.9003 0.4753 -0.8655 0.4759 0.4784 0.4730 -0.8208 0.5261 -0.8997 0.4777 0.4758 -0.8677 0.4723 0.4748 0.6956 -0.3974 -0.4010 -0.3978 0.7449 1.6743 0.7596 1.6963 0.7601 0.7952 0.7647 1.8117 0.7438 1.6747 0.7961 0.7587 1.6921 0.7700 0.7592 3.6827 1.0015 1.0007 0.9995 0.7449 1.6743 0.7596 1.6963 0.7601 0.7952 0.7647 1.8117 0.7438 1.6747 0.7961 0.7587 1.6921 0.7700 0.7592 3.6827 1.0015 1.0007 0.9995 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.5038 0.2364 0.7584 0.6343 0.2365 0.7557 0.7559 0.1563 0.1604 0.5026 0.7501 0.6383 0.7583 0.7484 0.7605 0.9484 0.9592 0.9543 0 7 0 9 1 2 1 5 1 8 3 4 3 6 3 10 5 12 7 8 7 15 9 10 9 11 12 13 12 14 15 16 15 17 15 18 -0.006531246 -705.382706531050 0.24115 -0.49594 -0.25480 10.44912 -9.83643 0.61269 4.78659 -3.41700 1.36960 1.52188 3.86830 Orca 5.0.3 RELEASE 1 2 3 4 4s 8s4p1d 8s4p1d 8s4p1d 2s 4s2p1d 4s2p1d 4s2p1d 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 H O H O H H H O H O H H O H H B F F F 1 2 1 2 1 1 1 2 1 2 1 1 2 1 1 3 4 4 4 147.8032096 AuxInfo=1/0/N:16,17,18,19,8;2;4;10;13/E:(2,3,4);;;;/CRV:1.4,5.3;;;;/rA:19nHOHOHHHO3HOHHOHHB4FFF/rB:;s2;;s4;s2;s4;s1;s8;;s10;s10;;s13;s13;s8;s16;s16;s16;/rC:-.8273,1.1355,-.509;1.9338,1.7755,.5176;1.6947,1.8228,1.4505;-3.4514,-.0576,1.0628;-2.7681,-.4022,1.6484;2.6777,1.1243,.4755;-3.5224,-.7279,.3742;.0513,.6121,-.6735;.8227,1.0982,-.179;-2.0883,1.8669,-.2548;-2.6461,1.2123,.2313;-2.5278,1.9879,-1.1046;3.8288,-.1143,.2857;3.348,-.7309,-.2774;3.8728,-.5602,1.1383;-.0298,-.8744,-.4423;1.0579,-1.4625,-1.0807;.0073,-1.1559,.9208;-1.221,-1.3212,-.9976; 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 551 RIJ-ON(X) (HFX calculated with O(N)) on functions 551 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 82 Dim 155 ENuc 549.5729279451 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 2.161e-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 0.007 sec Total time needed 0.014 sec 0 1 pbeh-3c DEFGRID2 loosescf smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 cpcm smd true smdsolvent "WATER" 147.8032096 AuxInfo=1/0/N:16,17,18,19,8;2;4;10;13/E:(2,3,4);;;;/CRV:1.4,5.3;;;;/rA:19nHOHOHHHO3HOHHOHHB4FFF/rB:;s2;;s4;s2;s4;s1;s8;;s10;s10;;s13;s13;s8;s16;s16;s16;/rC:-.8273,1.1355,-.509;1.9338,1.7755,.5176;1.6947,1.8228,1.4505;-3.4514,-.0576,1.0628;-2.7681,-.4022,1.6484;2.6777,1.1243,.4755;-3.5224,-.7279,.3742;.0513,.6121,-.6735;.8227,1.0982,-.179;-2.0883,1.8669,-.2548;-2.6461,1.2123,.2313;-2.5278,1.9879,-1.1046;3.8288,-.1143,.2857;3.348,-.7309,-.2774;3.8728,-.5602,1.1383;-.0298,-.8744,-.4423;1.0579,-1.4625,-1.0807;.0073,-1.1559,.9208;-1.221,-1.3212,-.9976; Epsilon 78.3550 Refrac 1.3328 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM H O B F 1.2000 1.5200 1.9200 1.7300 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 1374 GEPOL Volume 944.5565 GEPOL Surface-area 716.4110 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.1s -705.43642179 549.57292795 -1255.00934973 -2073.66431689 818.65496716 -0.06234135 -1406.55108882 701.11466703 2.00616412 40.999972059699 40.999972059699 81.999944119398 -44.220886111629 -3.736888109576 -47.957774221205 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 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 -681.5899 -681.5851 -681.5327 -531.1220 -530.6568 -530.6493 -530.6104 -530.6009 -192.1911 -35.6279 -34.3290 -34.2738 -31.4516 -30.8100 -30.6749 -30.3522 -30.1613 -17.6187 -17.3267 -16.3676 -16.3240 -16.1867 -16.1657 -15.9602 -15.2523 -14.9739 -13.4998 -13.0839 -12.9817 -12.7176 -12.6040 -12.4974 -12.3632 -12.0585 -11.8820 -11.4699 -11.2504 -10.5831 -10.4614 -10.3920 -10.3140 3.1665 3.4714 4.7121 4.9127 5.8182 5.9374 6.9734 7.1187 7.7054 8.3817 8.4864 8.7940 10.1420 10.3600 11.3751 13.0616 13.8837 14.9951 22.1233 22.4101 22.5129 23.3920 23.5485 24.3312 25.2253 25.5157 25.6530 26.5662 26.6592 27.4714 27.6325 28.0099 28.7517 29.3214 29.8792 30.1914 30.6775 31.0981 31.3151 31.5608 32.1482 32.3189 32.7189 32.7945 32.9856 33.5252 33.7104 34.0241 34.5004 34.7986 35.4935 36.1082 36.2184 36.5783 37.2778 37.3653 37.8359 39.2805 40.5515 41.6134 45.0584 45.9133 46.2259 47.0024 47.4096 47.6689 47.8557 47.9333 48.0618 48.1560 48.2808 48.3006 48.5056 48.6502 48.7448 49.0128 49.0823 49.1088 49.7270 51.6892 52.1320 52.4528 52.8464 53.7018 55.7716 56.8773 60.1653 64.9126 64.9539 66.8234 67.2931 68.4780 68.8191 69.5177 70.0844 72.4512 72.5146 74.4662 74.6708 76.5861 80.2678 82.4061 87.8442 88.8800 89.0094 270.1785 687.1648 688.3617 693.3416 695.1831 698.6118 890.5397 891.4349 899.2549 -0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 H O H O H H H O H O H H O H H B F F F 0.525472 -0.900332 0.475314 -0.865426 0.475861 0.478403 0.472996 -0.820850 0.526079 -0.899826 0.477677 0.475889 -0.867696 0.472261 0.474768 0.695601 -0.397388 -0.400958 -0.397844 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 H O H O H H H O H O H H O H H B F F F 0.4745 8.9003 0.5247 8.8654 0.5241 0.5216 0.5270 8.8209 0.4739 8.8998 0.5223 0.5241 8.8677 0.5277 0.5252 4.3044 9.3974 9.4010 9.3978 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 5.0000 9.0000 9.0000 9.0000 0.5255 -0.9003 0.4753 -0.8654 0.4759 0.4784 0.4730 -0.8209 0.5261 -0.8998 0.4777 0.4759 -0.8677 0.4723 0.4748 0.6956 -0.3974 -0.4010 -0.3978 0.7449 1.6743 0.7596 1.6964 0.7601 0.7952 0.7647 1.8117 0.7438 1.6746 0.7961 0.7587 1.6921 0.7700 0.7592 3.6827 1.0015 1.0007 0.9995 0.7449 1.6743 0.7596 1.6964 0.7601 0.7952 0.7647 1.8117 0.7438 1.6746 0.7961 0.7587 1.6921 0.7700 0.7592 3.6827 1.0015 1.0007 0.9995 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.5038 0.2364 0.7584 0.6343 0.2365 0.7557 0.7559 0.1564 0.1604 0.5026 0.7501 0.6383 0.7583 0.7484 0.7605 0.9484 0.9592 0.9543 0 7 0 9 1 2 1 5 1 8 3 4 3 6 3 10 5 12 7 8 7 15 9 10 9 11 12 13 12 14 15 16 15 17 15 18 -0.006531246 -705.382715937701 0.24115 -0.49599 -0.25484 10.44912 -9.83651 0.61261 4.78659 -3.41707 1.36952 1.52179 3.86808