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:-.4677,1.2792,-.59;2.3304,.7082,-.0592;2.6218,-.2112,.0514;-.0233,-1.1359,2.3448;.643,-1.6377,1.8484;1.9985,.986,.8291;-.7792,-1.0819,1.729;.0625,.6202,-1.1821;1.0179,.6135,-.7801;-1.0509,2.2097,.4491;-1.8752,1.7982,.7404;-.4097,2.0503,1.1799;.9241,1.3928,2.1713;.5927,.4835,2.356;1.233,1.7627,3.0038;-.5804,-.7518,-1.3336;.4166,-1.7036,-1.1653;-1.5799,-.9023,-.3731;-1.1289,-.8297,-2.6076; 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 568.7820614680 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 2.154e-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 0.013 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:-.4677,1.2792,-.59;2.3304,.7082,-.0592;2.6218,-.2112,.0514;-.0233,-1.1359,2.3448;.643,-1.6377,1.8484;1.9985,.986,.8291;-.7792,-1.0819,1.729;.0625,.6202,-1.1821;1.0179,.6135,-.7801;-1.0509,2.2097,.4491;-1.8752,1.7982,.7404;-.4097,2.0503,1.1799;.9241,1.3928,2.1713;.5927,.4835,2.356;1.233,1.7627,3.0038;-.5804,-.7518,-1.3336;.4166,-1.7036,-1.1653;-1.5799,-.9023,-.3731;-1.1289,-.8297,-2.6076; 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 1321 GEPOL Volume 931.9198 GEPOL Surface-area 682.2093 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.1s -705.44227682 568.78206147 -1274.22433829 -2111.08313160 836.85879331 -0.06718552 -1406.43947811 700.99720130 2.00634107 40.999989899309 40.999989899309 81.999979798618 -44.204185199803 -3.738754485203 -47.942939685007 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 -681.7966 -681.6753 -681.5753 -531.2690 -530.7200 -530.6918 -530.6456 -530.5298 -192.3493 -35.7280 -34.4678 -34.3575 -31.5371 -30.6943 -30.5939 -30.3674 -30.0477 -17.6905 -17.1739 -16.6674 -16.2682 -16.2384 -16.0723 -15.9346 -15.3391 -15.0583 -13.5244 -13.2198 -13.0079 -12.9497 -12.7205 -12.4192 -12.2689 -12.0305 -11.9106 -11.5674 -11.3960 -10.4950 -10.4789 -10.4087 -10.3735 2.7211 4.1581 4.5752 4.9670 6.1912 6.5675 6.8624 7.3802 7.7924 8.1812 8.2637 9.0743 9.3380 10.3215 10.9902 13.3625 13.5880 14.9323 22.1217 22.5529 22.9975 23.4492 23.5514 24.8590 25.0287 25.4144 25.5308 26.0977 26.8683 27.0072 28.0307 28.7975 29.4625 29.6117 29.8974 30.1680 30.8401 30.9222 31.7378 31.9902 32.1822 32.3555 32.5720 32.9013 33.2884 33.6172 34.1908 34.7354 35.0588 35.1059 35.5178 35.8246 36.5313 36.6165 37.0321 37.3920 37.6685 39.6912 40.1796 41.1922 44.8408 45.3294 45.5450 46.8998 47.5948 47.7486 47.9895 48.1205 48.1939 48.2979 48.5008 48.5775 48.7444 48.8517 49.0409 49.1986 49.4990 50.0643 50.4588 51.4260 51.7998 52.4721 53.0605 53.8303 54.8479 55.9304 59.5060 64.8534 65.8062 67.0038 67.3790 67.8111 69.5285 70.0625 70.3749 72.0549 72.5152 73.5219 74.1309 75.0498 79.1828 81.6790 88.0724 88.5492 88.6929 269.8321 686.9427 690.5008 693.6257 694.4278 698.5010 890.2248 890.8080 899.0988 -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 0.520748 -0.892589 0.476954 -0.874355 0.472788 0.476162 0.471828 -0.820876 0.520469 -0.892327 0.476369 0.475626 -0.893671 0.476228 0.477410 0.718492 -0.398675 -0.401703 -0.388879 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 0.4793 8.8926 0.5230 8.8744 0.5272 0.5238 0.5282 8.8209 0.4795 8.8923 0.5236 0.5244 8.8937 0.5238 0.5226 4.2815 9.3987 9.4017 9.3889 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 0.5207 -0.8926 0.4770 -0.8744 0.4728 0.4762 0.4718 -0.8209 0.5205 -0.8923 0.4764 0.4756 -0.8937 0.4762 0.4774 0.7185 -0.3987 -0.4017 -0.3889 0.7515 1.6861 0.7603 1.6822 0.7630 0.7959 0.7772 1.8158 0.7516 1.6850 0.7605 0.7958 1.7040 0.7945 0.7587 3.6475 1.0016 1.0047 1.0141 0.7515 1.6861 0.7603 1.6822 0.7630 0.7959 0.7772 1.8158 0.7516 1.6850 0.7605 0.7958 1.7040 0.7945 0.7587 3.6475 1.0016 1.0047 1.0141 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.5184 0.2305 0.7548 0.6529 0.2369 0.7588 0.7358 0.1526 0.1401 0.5109 0.7294 0.7559 0.6588 0.1342 0.6376 0.7553 0.9554 0.9218 0.9853 0 7 0 9 1 2 1 5 1 8 3 4 3 6 3 13 5 12 7 8 7 15 9 10 9 11 11 12 12 13 12 14 15 16 15 17 15 18 -0.007443127 -705.381845289509 7.23769 -5.94386 1.29383 9.72366 -8.83485 0.88881 15.49989 -11.69861 3.80128 4.11263 10.45348 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:-.4671,1.2732,-.5864;2.3227,.7018,-.0573;2.6213,-.2082,.0648;-.0219,-1.1376,2.3445;.6489,-1.6228,1.8493;1.9954,.9849,.8274;-.7634,-1.0847,1.7283;.0588,.6171,-1.1835;1.0165,.613,-.7918;-1.0461,2.2133,.4499;-1.8727,1.8127,.7439;-.4109,2.0539,1.1829;.9217,1.3904,2.1688;.5831,.4837,2.3542;1.2301,1.754,3.0046;-.5782,-.7531,-1.3357;.4147,-1.7082,-1.171;-1.5772,-.9052,-.3751;-1.1304,-.8282,-2.6058; 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 569.2581710984 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 2.149e-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 0.005 sec Total time needed 0.012 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:-.4671,1.2732,-.5864;2.3227,.7018,-.0573;2.6213,-.2082,.0648;-.0219,-1.1376,2.3445;.6489,-1.6228,1.8493;1.9954,.9849,.8274;-.7634,-1.0847,1.7283;.0588,.6171,-1.1835;1.0165,.613,-.7918;-1.0461,2.2133,.4499;-1.8727,1.8127,.7439;-.4109,2.0539,1.1829;.9217,1.3904,2.1688;.5831,.4837,2.3542;1.2301,1.754,3.0046;-.5782,-.7531,-1.3357;.4147,-1.7082,-1.171;-1.5772,-.9052,-.3751;-1.1304,-.8282,-2.6058; 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 1322 GEPOL Volume 930.7320 GEPOL Surface-area 681.6996 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.1s -705.44264091 569.25817110 -1274.70081201 -2111.99877726 837.29796525 -0.06727252 -1406.51395967 701.07131876 2.00623520 40.999979949586 40.999979949586 81.999959899172 -44.213772333058 -3.739590750294 -47.953363083352 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 -681.7744 -681.6746 -681.5655 -531.2803 -530.6998 -530.6820 -530.6225 -530.5259 -192.3236 -35.7338 -34.4594 -34.3600 -31.5712 -30.7457 -30.6264 -30.4417 -30.0739 -17.7145 -17.2080 -16.6725 -16.2821 -16.2477 -16.1467 -15.9599 -15.3426 -15.0624 -13.5402 -13.2302 -13.0159 -12.9570 -12.7272 -12.4384 -12.2752 -12.0242 -11.9285 -11.5581 -11.4028 -10.5024 -10.4889 -10.4182 -10.3797 2.7513 4.1839 4.6296 4.9955 6.2236 6.6175 6.8919 7.4070 7.8201 8.2146 8.2984 9.1131 9.3421 10.3348 11.0524 13.3975 13.6261 14.9790 22.1133 22.5591 22.9977 23.4191 23.5624 24.9109 25.0185 25.4544 25.5577 26.1325 26.9380 27.0698 28.0497 28.8184 29.4998 29.5850 29.9166 30.1681 30.8936 30.9302 31.7546 32.0108 32.2237 32.3696 32.5682 32.8865 33.3015 33.6126 34.1983 34.7071 35.0551 35.1187 35.5518 35.8201 36.5376 36.5952 37.0735 37.4353 37.6803 39.6716 40.2188 41.2212 44.8745 45.3927 45.6250 46.9347 47.5379 47.7305 47.9695 48.0975 48.1790 48.2797 48.4866 48.5879 48.7268 48.9366 49.0376 49.1994 49.5034 50.1003 50.4660 51.4328 51.8377 52.4771 53.0786 53.8477 54.8483 55.9625 59.6518 65.0911 65.8396 67.0416 67.4975 67.9356 69.5436 70.1246 70.4300 72.4237 72.6026 73.6785 74.1609 75.0879 79.2600 81.7865 88.0937 88.5864 88.7799 269.9335 687.0280 690.5654 693.6094 694.4729 698.4644 890.2563 890.8605 899.1321 -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 0.521211 -0.893108 0.476736 -0.874543 0.472773 0.476162 0.471901 -0.818621 0.521540 -0.892336 0.476171 0.475689 -0.893673 0.476127 0.477095 0.714335 -0.397832 -0.402247 -0.387379 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 0.4788 8.8931 0.5233 8.8745 0.5272 0.5238 0.5281 8.8186 0.4785 8.8923 0.5238 0.5243 8.8937 0.5239 0.5229 4.2857 9.3978 9.4022 9.3874 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 0.5212 -0.8931 0.4767 -0.8745 0.4728 0.4762 0.4719 -0.8186 0.5215 -0.8923 0.4762 0.4757 -0.8937 0.4761 0.4771 0.7143 -0.3978 -0.4022 -0.3874 0.7514 1.6849 0.7603 1.6824 0.7630 0.7961 0.7772 1.8187 0.7506 1.6849 0.7606 0.7957 1.7040 0.7945 0.7589 3.6529 1.0028 1.0031 1.0155 0.7514 1.6849 0.7603 1.6824 0.7630 0.7961 0.7772 1.8187 0.7506 1.6849 0.7606 0.7957 1.7040 0.7945 0.7589 3.6529 1.0028 1.0031 1.0155 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.5183 0.2303 0.7552 0.6535 0.2349 0.7591 0.7361 0.1527 0.1399 0.5121 0.7322 0.7563 0.6591 0.1341 0.6377 0.7557 0.9570 0.9210 0.9873 0 7 0 9 1 2 1 5 1 8 3 4 3 6 3 13 5 12 7 8 7 15 9 10 9 11 11 12 12 13 12 14 15 16 15 17 15 18 -0.007448757 -705.382232678186 7.24623 -5.93048 1.31574 9.75635 -8.83502 0.92133 15.52072 -11.71730 3.80342 4.12868 10.49428 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:-.4655,1.2689,-.5846;2.3206,.7018,-.0572;2.6248,-.204,.0717;-.0192,-1.1387,2.3435;.6584,-1.613,1.8496;1.989,.9858,.8243;-.7552,-1.0875,1.7246;.0573,.612,-1.1819;1.0138,.6033,-.7907;-1.0432,2.2171,.4485;-1.8721,1.8255,.7471;-.41,2.0593,1.1826;.9178,1.391,2.1707;.5834,.4821,2.3529;1.2268,1.7474,3.0096;-.58,-.7545,-1.3384;.4095,-1.7121,-1.1724;-1.5811,-.9066,-.3793;-1.1297,-.8274,-2.6086; 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 569.2736760312 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 0.006 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:-.4655,1.2689,-.5846;2.3206,.7018,-.0572;2.6248,-.204,.0717;-.0192,-1.1387,2.3435;.6584,-1.613,1.8496;1.989,.9858,.8243;-.7552,-1.0875,1.7246;.0573,.612,-1.1819;1.0138,.6033,-.7907;-1.0432,2.2171,.4485;-1.8721,1.8255,.7471;-.41,2.0593,1.1826;.9178,1.391,2.1707;.5834,.4821,2.3529;1.2268,1.7474,3.0096;-.58,-.7545,-1.3384;.4095,-1.7121,-1.1724;-1.5811,-.9066,-.3793;-1.1297,-.8274,-2.6086; 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 1323 GEPOL Volume 930.5035 GEPOL Surface-area 682.1189 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.1s -705.44268345 569.27367603 -1274.71635949 -2112.01061961 837.29426013 -0.06758182 -1406.53792829 701.09524484 2.00620092 40.999978690082 40.999978690082 81.999957380163 -44.216748749463 -3.739819656072 -47.956568405535 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 -681.7613 -681.6730 -681.5687 -531.2943 -530.6972 -530.6760 -530.6155 -530.5264 -192.3145 -35.7366 -34.4530 -34.3653 -31.5945 -30.7634 -30.6363 -30.4621 -30.0824 -17.7325 -17.2298 -16.6718 -16.2842 -16.2427 -16.1679 -15.9668 -15.3483 -15.0618 -13.5435 -13.2344 -13.0169 -12.9591 -12.7293 -12.4445 -12.2822 -12.0203 -11.9383 -11.5556 -11.4058 -10.5094 -10.4942 -10.4214 -10.3826 2.7540 4.1879 4.6425 5.0023 6.2238 6.6306 6.8997 7.4082 7.8268 8.2260 8.3132 9.1273 9.3344 10.3570 11.0859 13.4109 13.6420 15.0036 22.1060 22.5635 22.9869 23.4206 23.5800 24.9339 25.0347 25.4658 25.5658 26.1503 26.9533 27.1036 28.0490 28.8319 29.4993 29.5790 29.9161 30.1703 30.9198 30.9294 31.7477 32.0281 32.2321 32.3693 32.5667 32.8835 33.2988 33.6003 34.1937 34.6819 35.0454 35.1208 35.5593 35.8107 36.5328 36.6010 37.0734 37.4436 37.6922 39.6695 40.2280 41.2598 44.9005 45.4207 45.6471 46.9547 47.5172 47.7275 47.9624 48.0882 48.1729 48.2710 48.4877 48.6007 48.7154 48.9651 49.0429 49.2029 49.5043 50.1111 50.4828 51.4327 51.8488 52.4854 53.0944 53.8483 54.8656 55.9885 59.7412 65.1447 65.8447 67.0801 67.5383 67.9756 69.5578 70.1716 70.4619 72.4995 72.6460 73.7125 74.1896 75.0981 79.2763 81.8475 88.1053 88.6160 88.7944 269.9868 687.0529 690.5880 693.6202 694.5005 698.4747 890.2638 890.8825 899.1572 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 0.521498 -0.892951 0.476727 -0.874411 0.472774 0.475947 0.471947 -0.817174 0.521975 -0.892415 0.476059 0.475726 -0.893873 0.475902 0.476978 0.712182 -0.397521 -0.402875 -0.386495 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 0.4785 8.8930 0.5233 8.8744 0.5272 0.5241 0.5281 8.8172 0.4780 8.8924 0.5239 0.5243 8.8939 0.5241 0.5230 4.2878 9.3975 9.4029 9.3865 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 0.5215 -0.8930 0.4767 -0.8744 0.4728 0.4759 0.4719 -0.8172 0.5220 -0.8924 0.4761 0.4757 -0.8939 0.4759 0.4770 0.7122 -0.3975 -0.4029 -0.3865 0.7514 1.6851 0.7602 1.6827 0.7629 0.7964 0.7772 1.8202 0.7503 1.6847 0.7606 0.7956 1.7036 0.7946 0.7590 3.6559 1.0030 1.0018 1.0165 0.7514 1.6851 0.7602 1.6827 0.7629 0.7964 0.7772 1.8202 0.7503 1.6847 0.7606 0.7956 1.7036 0.7946 0.7590 3.6559 1.0030 1.0018 1.0165 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.5184 0.2300 0.7555 0.6540 0.2347 0.7591 0.7362 0.1530 0.1397 0.5119 0.7344 0.7566 0.6593 0.1339 0.6376 0.7559 0.9575 0.9203 0.9886 0 7 0 9 1 2 1 5 1 8 3 4 3 6 3 13 5 12 7 8 7 15 9 10 9 11 11 12 12 13 12 14 15 16 15 17 15 18 -0.007448482 -705.382285738374 7.27421 -5.94006 1.33415 9.77357 -8.84243 0.93114 15.54613 -11.73947 3.80666 4.13976 10.52244 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:-.4662,1.2673,-.5843;2.3193,.7001,-.0556;2.6253,-.2048,.076;-.0145,-1.139,2.3409;.6659,-1.6107,1.8484;1.9896,.986,.8258;-.7502,-1.0899,1.7207;.0549,.6093,-1.1812;1.0124,.602,-.7931;-1.0412,2.2212,.4474;-1.8715,1.8335,.7469;-.4089,2.0624,1.182;.9166,1.3919,2.1727;.5774,.4843,2.3541;1.2248,1.7444,3.0136;-.5818,-.756,-1.3392;.4075,-1.7138,-1.1742;-1.5829,-.9097,-.3797;-1.1313,-.8281,-2.6092; 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 569.1832279563 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 2.135e-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 0.013 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:-.4662,1.2673,-.5843;2.3193,.7001,-.0556;2.6253,-.2048,.076;-.0145,-1.139,2.3409;.6659,-1.6107,1.8484;1.9896,.986,.8258;-.7502,-1.0899,1.7207;.0549,.6093,-1.1812;1.0124,.602,-.7931;-1.0412,2.2212,.4474;-1.8715,1.8335,.7469;-.4089,2.0624,1.182;.9166,1.3919,2.1727;.5774,.4843,2.3541;1.2248,1.7444,3.0136;-.5818,-.756,-1.3392;.4075,-1.7138,-1.1742;-1.5829,-.9097,-.3797;-1.1313,-.8281,-2.6092; 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 1324 GEPOL Volume 930.6090 GEPOL Surface-area 682.5163 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.1s -705.44267911 569.18322796 -1274.62590707 -2111.83038259 837.20447552 -0.06754151 -1406.53500750 701.09232838 2.00620510 40.999977469769 40.999977469769 81.999954939538 -44.216599062101 -3.739777830511 -47.956376892612 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 -681.7579 -681.6701 -681.5680 -531.2986 -530.6919 -530.6732 -530.6094 -530.5216 -192.3101 -35.7351 -34.4488 -34.3657 -31.5993 -30.7598 -30.6318 -30.4593 -30.0793 -17.7411 -17.2361 -16.6646 -16.2784 -16.2377 -16.1622 -15.9684 -15.3491 -15.0593 -13.5411 -13.2327 -13.0153 -12.9573 -12.7283 -12.4408 -12.2833 -12.0181 -11.9399 -11.5540 -11.4057 -10.5078 -10.4947 -10.4207 -10.3740 2.7545 4.1865 4.6460 5.0024 6.2170 6.6352 6.9019 7.4036 7.8264 8.2262 8.3145 9.1312 9.3206 10.3547 11.1014 13.4160 13.6427 15.0066 22.1080 22.5660 22.9896 23.4128 23.5935 24.9418 25.0401 25.4658 25.5663 26.1584 26.9592 27.1183 28.0481 28.8371 29.5057 29.5744 29.9158 30.1661 30.9226 30.9346 31.7402 32.0318 32.2341 32.3713 32.5674 32.8794 33.3023 33.5964 34.1892 34.6604 35.0422 35.1196 35.5579 35.7978 36.5247 36.5997 37.0818 37.4415 37.6882 39.6573 40.2313 41.2623 44.9054 45.4313 45.6493 46.9600 47.5205 47.7291 47.9659 48.0900 48.1714 48.2782 48.4949 48.6043 48.7119 48.9713 49.0466 49.2064 49.5015 50.1147 50.4895 51.4251 51.8563 52.4894 53.1047 53.8475 54.8535 55.9972 59.7720 65.1403 65.8187 67.0837 67.5371 67.9639 69.5657 70.1769 70.4631 72.5015 72.6289 73.7076 74.1891 75.0796 79.2583 81.8635 88.1021 88.6247 88.7927 270.0020 687.0583 690.5859 693.5923 694.5018 698.4412 890.2606 890.8882 899.1587 -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 0.521516 -0.892938 0.476680 -0.874324 0.472706 0.475800 0.472056 -0.816217 0.522142 -0.892395 0.476000 0.475652 -0.893998 0.475782 0.476750 0.711955 -0.397497 -0.403430 -0.386240 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 0.4785 8.8929 0.5233 8.8743 0.5273 0.5242 0.5279 8.8162 0.4779 8.8924 0.5240 0.5243 8.8940 0.5242 0.5233 4.2880 9.3975 9.4034 9.3862 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 0.5215 -0.8929 0.4767 -0.8743 0.4727 0.4758 0.4721 -0.8162 0.5221 -0.8924 0.4760 0.4757 -0.8940 0.4758 0.4767 0.7120 -0.3975 -0.4034 -0.3862 0.7515 1.6850 0.7602 1.6829 0.7631 0.7965 0.7771 1.8214 0.7503 1.6847 0.7606 0.7957 1.7033 0.7947 0.7592 3.6562 1.0029 1.0010 1.0169 0.7515 1.6850 0.7602 1.6829 0.7631 0.7965 0.7771 1.8214 0.7503 1.6847 0.7606 0.7957 1.7033 0.7947 0.7592 3.6562 1.0029 1.0010 1.0169 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.5186 0.2298 0.7555 0.6545 0.2340 0.7591 0.7360 0.1533 0.1394 0.5125 0.7351 0.7567 0.6595 0.1338 0.6376 0.7562 0.9576 0.9195 0.9889 0 7 0 9 1 2 1 5 1 8 3 4 3 6 3 13 5 12 7 8 7 15 9 10 9 11 11 12 12 13 12 14 15 16 15 17 15 18 -0.007445819 -705.382303537477 7.28883 -5.95264 1.33619 9.79036 -8.85371 0.93665 15.55410 -11.74951 3.80459 4.13976 10.52243 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:-.4662,1.2673,-.5843;2.3193,.7001,-.0556;2.6253,-.2048,.076;-.0145,-1.139,2.3409;.6659,-1.6107,1.8484;1.9896,.986,.8258;-.7502,-1.0899,1.7207;.0549,.6093,-1.1812;1.0124,.602,-.7931;-1.0412,2.2212,.4474;-1.8715,1.8335,.7469;-.4089,2.0624,1.182;.9166,1.3919,2.1727;.5774,.4843,2.3541;1.2248,1.7444,3.0136;-.5818,-.756,-1.3392;.4075,-1.7138,-1.1742;-1.5829,-.9097,-.3797;-1.1313,-.8281,-2.6092; 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 569.1832279563 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 2.135e-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:-.4662,1.2673,-.5843;2.3193,.7001,-.0556;2.6253,-.2048,.076;-.0145,-1.139,2.3409;.6659,-1.6107,1.8484;1.9896,.986,.8258;-.7502,-1.0899,1.7207;.0549,.6093,-1.1812;1.0124,.602,-.7931;-1.0412,2.2212,.4474;-1.8715,1.8335,.7469;-.4089,2.0624,1.182;.9166,1.3919,2.1727;.5774,.4843,2.3541;1.2248,1.7444,3.0136;-.5818,-.756,-1.3392;.4075,-1.7138,-1.1742;-1.5829,-.9097,-.3797;-1.1313,-.8281,-2.6092; 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 1324 GEPOL Volume 930.6090 GEPOL Surface-area 682.5163 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.1s -705.44268603 569.18322796 -1274.62591399 -2111.83078467 837.20487068 -0.06754069 -1406.53539189 701.09270586 2.00620457 40.999977471253 40.999977471253 81.999954942506 -44.216610997943 -3.739778217212 -47.956389215154 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 -681.7588 -681.6708 -681.5682 -531.2968 -530.6925 -530.6746 -530.6119 -530.5227 -192.3111 -35.7355 -34.4492 -34.3660 -31.5995 -30.7604 -30.6321 -30.4599 -30.0796 -17.7415 -17.2365 -16.6646 -16.2786 -16.2382 -16.1627 -15.9689 -15.3495 -15.0597 -13.5414 -13.2330 -13.0157 -12.9577 -12.7287 -12.4413 -12.2836 -12.0185 -11.9403 -11.5543 -11.4060 -10.5083 -10.4952 -10.4212 -10.3746 2.7542 4.1863 4.6457 5.0022 6.2168 6.6350 6.9017 7.4033 7.8262 8.2260 8.3142 9.1308 9.3203 10.3543 11.1010 13.4155 13.6422 15.0060 22.1079 22.5655 22.9893 23.4126 23.5933 24.9415 25.0400 25.4654 25.5659 26.1581 26.9589 27.1182 28.0478 28.8370 29.5054 29.5741 29.9154 30.1659 30.9223 30.9342 31.7399 32.0315 32.2337 32.3710 32.5671 32.8792 33.3021 33.5961 34.1889 34.6601 35.0420 35.1194 35.5575 35.7976 36.5244 36.5994 37.0815 37.4413 37.6879 39.6572 40.2312 41.2621 44.9050 45.4309 45.6490 46.9596 47.5200 47.7289 47.9654 48.0898 48.1713 48.2777 48.4946 48.6041 48.7115 48.9709 49.0461 49.2059 49.5011 50.1142 50.4891 51.4248 51.8559 52.4892 53.1045 53.8472 54.8530 55.9969 59.7716 65.1397 65.8180 67.0831 67.5368 67.9637 69.5656 70.1763 70.4624 72.5010 72.6286 73.7074 74.1890 75.0791 79.2576 81.8630 88.1015 88.6241 88.7921 270.0010 687.0571 690.5847 693.5914 694.5009 698.4420 890.2600 890.8878 899.1582 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 0.521510 -0.892942 0.476678 -0.874364 0.472728 0.475798 0.472071 -0.816157 0.522137 -0.892411 0.476009 0.475654 -0.894012 0.475796 0.476732 0.711934 -0.397495 -0.403438 -0.386230 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 0.4785 8.8929 0.5233 8.8744 0.5273 0.5242 0.5279 8.8162 0.4779 8.8924 0.5240 0.5243 8.8940 0.5242 0.5233 4.2881 9.3975 9.4034 9.3862 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 0.5215 -0.8929 0.4767 -0.8744 0.4727 0.4758 0.4721 -0.8162 0.5221 -0.8924 0.4760 0.4757 -0.8940 0.4758 0.4767 0.7119 -0.3975 -0.4034 -0.3862 0.7515 1.6850 0.7602 1.6828 0.7630 0.7965 0.7771 1.8215 0.7503 1.6847 0.7606 0.7957 1.7033 0.7947 0.7592 3.6563 1.0029 1.0010 1.0169 0.7515 1.6850 0.7602 1.6828 0.7630 0.7965 0.7771 1.8215 0.7503 1.6847 0.7606 0.7957 1.7033 0.7947 0.7592 3.6563 1.0029 1.0010 1.0169 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.5186 0.2298 0.7555 0.6545 0.2340 0.7591 0.7360 0.1533 0.1393 0.5125 0.7351 0.7567 0.6595 0.1337 0.6376 0.7562 0.9576 0.9194 0.9890 0 7 0 9 1 2 1 5 1 8 3 4 3 6 3 13 5 12 7 8 7 15 9 10 9 11 11 12 12 13 12 14 15 16 15 17 15 18 -0.007445819 -705.382310454612 7.28883 -5.95271 1.33611 9.79036 -8.85387 0.93650 15.55410 -11.74970 3.80439 4.13952 10.52182