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 B F F F O H H H H O H O H H H O H O H O H 1 2 2 2 3 4 4 4 4 3 4 3 4 4 4 3 4 3 4 3 4 163.80260959999998 AuxInfo=1/0/N:1,2,3,4,5;18;16;20;10;12/E:(2,3,4);;;;;/CRV:1.4;;;;;/rA:21nB4FFFOHHHHOHOHHHOHOHOH/rB:s1;s1;s1;s1;s5;;;;;s10;;s12;s10;s12;s8;s16;s7;s18;s9;s20;/rC:-1.6393,.1362,-.4532;-1.4905,1.1844,.4788;-2.9939,.025,-.8003;-.9252,.5089,-1.628;-1.1266,-1.0718,.1353;-1.4356,-1.8567,-.329;.1365,1.7365,1.5988;1.2867,.2617,2.6743;1.7385,-1.3454,1.2973;.9827,-1.2699,-2.9453;.32,-.7022,-2.5301;2.2565,.9688,-.4965;1.5447,1.1417,-1.1213;1.6332,-1.4144,-2.2524;2.1228,.0255,-.2487;1.374,-.66,3.0069;.4721,-1.0045,2.9736;1.0632,1.814,1.8515;1.5364,1.6015,1.0191;1.6733,-1.563,.3473;.7195,-1.4637,.1731; 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 611 RIJ-ON(X) (HFX calculated with O(N)) on functions 611 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge -1 Mult 1 NEL 92 Dim 172 ENuc 656.9860755359 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 2.198e-02 Time for diagonalization 0.012 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.012 sec Total time needed 0.024 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;18;16;20;10;12/E:(2,3,4);;;;;/CRV:1.4;;;;;/rA:21nB4FFFOHHHHOHOHHHOHOHOH/rB:s1;s1;s1;s1;s5;;;;;s10;;s12;s10;s12;s8;s16;s7;s18;s9;s20;/rC:-1.6393,.1362,-.4532;-1.4905,1.1844,.4788;-2.9939,.025,-.8003;-.9252,.5089,-1.628;-1.1266,-1.0718,.1353;-1.4356,-1.8567,-.329;.1365,1.7365,1.5988;1.2867,.2617,2.6743;1.7385,-1.3454,1.2973;.9827,-1.2699,-2.9453;.32,-.7022,-2.5301;2.2565,.9688,-.4965;1.5447,1.1417,-1.1213;1.6332,-1.4144,-2.2524;2.1228,.0255,-.2487;1.374,-.66,3.0069;.4721,-1.0045,2.9736;1.0632,1.814,1.8515;1.5364,1.6015,1.0191;1.6733,-1.563,.3473;.7195,-1.4637,.1731; 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 1515 GEPOL Volume 1040.3620 GEPOL Surface-area 768.8303 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.2s -781.27017115 656.98607554 -1438.25624669 -2406.58871490 968.33246821 -0.11558765 -1557.81043457 776.54026341 2.00609100 45.999969530402 45.999969530402 91.999939060804 -49.191155946393 -4.178343270153 -53.369499216547 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 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 -681.3361 -681.3137 -681.1274 -529.9970 -529.9648 -529.9292 -529.8962 -529.7650 -529.7013 -191.5636 -35.2002 -33.9326 -33.8465 -30.3093 -29.9104 -29.8522 -29.7571 -29.5312 -29.3762 -16.9682 -15.8460 -15.7767 -15.6325 -15.6091 -15.5702 -15.3387 -14.8175 -14.6566 -13.0589 -12.7347 -12.5556 -12.4284 -12.3809 -12.2477 -12.1284 -11.9884 -11.5745 -11.5163 -11.1669 -10.6551 -9.9406 -9.8984 -9.8170 -9.7879 -9.7041 -9.6034 2.8795 4.2619 4.7595 5.1504 6.0863 6.4491 7.3367 7.4584 7.6774 8.1669 8.8042 9.1661 9.2558 9.4676 10.5575 13.2347 13.3566 13.9972 15.3467 22.3617 23.2789 23.6776 24.0985 24.2602 24.9462 25.2792 25.5895 25.9333 26.2478 26.5670 26.7747 27.1871 27.7138 28.0319 28.2656 28.9669 29.0659 29.9035 30.4163 30.7010 31.1651 31.4346 31.6323 31.8368 32.4442 32.5616 32.9869 33.1777 33.2379 33.8488 34.3206 34.4532 35.0689 35.3614 35.5314 36.1484 36.7527 37.2947 37.7511 38.7471 39.2181 39.7829 40.0365 41.5263 42.9701 44.8904 46.4066 46.7932 47.6282 48.0906 48.2492 48.3589 48.4416 48.6117 48.6783 48.8235 48.9128 49.0265 49.0825 49.2704 49.3226 49.4318 49.5479 49.6584 49.9888 50.1111 50.3801 51.0086 51.7802 52.4980 53.2036 53.5315 54.2111 54.8798 55.8564 57.3116 63.5356 65.5631 66.6215 67.4674 67.8283 68.4387 68.6370 68.8169 70.0107 71.9804 73.7036 74.0015 74.0633 74.5929 74.7741 74.8905 84.0444 87.4137 89.0414 89.4842 271.0307 687.8504 691.0019 692.7867 693.3638 695.3417 696.4729 890.1270 890.8709 898.1745 -1.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 B F F F O H H H H O H O H H H O H O H O H 0.673831 -0.415979 -0.416342 -0.429561 -0.758921 0.467633 0.453317 0.452163 0.444344 -0.937082 0.451530 -0.917778 0.452399 0.446162 0.456180 -0.917929 0.451923 -0.927364 0.450768 -0.935923 0.456630 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 B F F F O H H H H O H O H H H O H O H O H 4.3262 9.4160 9.4163 9.4296 8.7589 0.5324 0.5467 0.5478 0.5557 8.9371 0.5485 8.9178 0.5476 0.5538 0.5438 8.9179 0.5481 8.9274 0.5492 8.9359 0.5434 5.0000 9.0000 9.0000 9.0000 8.0000 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 0.6738 -0.4160 -0.4163 -0.4296 -0.7589 0.4676 0.4533 0.4522 0.4443 -0.9371 0.4515 -0.9178 0.4524 0.4462 0.4562 -0.9179 0.4519 -0.9274 0.4508 -0.9359 0.4566 3.6988 0.9824 0.9770 0.9745 1.8706 0.7594 0.8035 0.8241 0.8282 1.5386 0.8122 1.6229 0.7899 0.7953 0.8205 1.6140 0.7823 1.6145 0.8242 1.6111 0.8126 3.6988 0.9824 0.9770 0.9745 1.8706 0.7594 0.8035 0.8241 0.8282 1.5386 0.8122 1.6229 0.7899 0.7953 0.8205 1.6140 0.7823 1.6145 0.8242 1.6111 0.8126 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.8848 0.9435 0.8421 0.9645 0.7503 0.1124 0.7384 0.6687 0.1553 0.1361 0.6927 0.7322 0.7778 0.7666 0.6583 0.1508 0.1586 0.7778 0.6744 0.6925 0 1 0 2 0 3 0 4 4 5 4 20 6 17 7 15 7 17 8 15 8 19 9 10 9 13 11 12 11 14 11 18 14 19 15 16 17 18 19 20 -0.008215053 -781.206807608766 16.21899 -16.64989 -0.43090 -4.65531 3.84862 -0.80669 5.55562 -5.11767 0.43795 1.01401 2.57741 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 B F F F O H H H H O H O H H H O H O H O H 1 2 2 2 3 4 4 4 4 3 4 3 4 4 4 3 4 3 4 3 4 163.80260959999998 AuxInfo=1/0/N:1,2,3,4,5;18;16;20;10;12/E:(2,3,4);;;;;/CRV:1.4;;;;;/rA:21nB4FFFOHHHHOHOHHHOHOHOH/rB:s1;s1;s1;s1;s5;;;;;s10;;s12;s10;s12;s8;s16;s7;s18;s9;s20;/rC:-1.6425,.1339,-.4547;-1.495,1.1854,.4744;-2.998,.0201,-.7989;-.9303,.5045,-1.6326;-1.1277,-1.0723,.136;-1.4308,-1.857,-.3308;.144,1.7358,1.5954;1.2743,.2567,2.6674;1.7326,-1.349,1.3001;.9834,-1.269,-2.9488;.3238,-.6988,-2.5367;2.2573,.9706,-.5001;1.546,1.1436,-1.1251;1.634,-1.4053,-2.2554;2.1212,.0286,-.2496;1.3761,-.662,3.0013;.4746,-1.0027,3.0095;1.0698,1.8183,1.8525;1.5486,1.6004,1.0244;1.6701,-1.5663,.3502;.7174,-1.4629,.1725; 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 611 RIJ-ON(X) (HFX calculated with O(N)) on functions 611 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge -1 Mult 1 NEL 92 Dim 172 ENuc 656.5271865365 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 2.204e-02 Time for diagonalization 0.017 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.031 sec Total time needed 0.049 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;18;16;20;10;12/E:(2,3,4);;;;;/CRV:1.4;;;;;/rA:21nB4FFFOHHHHOHOHHHOHOHOH/rB:s1;s1;s1;s1;s5;;;;;s10;;s12;s10;s12;s8;s16;s7;s18;s9;s20;/rC:-1.6425,.1339,-.4547;-1.495,1.1854,.4744;-2.998,.0201,-.7989;-.9303,.5045,-1.6326;-1.1277,-1.0723,.136;-1.4308,-1.857,-.3308;.144,1.7358,1.5954;1.2743,.2567,2.6674;1.7326,-1.349,1.3001;.9834,-1.269,-2.9488;.3238,-.6988,-2.5367;2.2573,.9706,-.5001;1.546,1.1436,-1.1251;1.634,-1.4053,-2.2554;2.1212,.0286,-.2496;1.3761,-.662,3.0013;.4746,-1.0027,3.0095;1.0698,1.8183,1.8525;1.5486,1.6004,1.0244;1.6701,-1.5663,.3502;.7174,-1.4629,.1725; 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 1514 GEPOL Volume 1040.8466 GEPOL Surface-area 769.5373 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.1s -781.27005972 656.52718654 -1437.79724626 -2405.67957502 967.88232877 -0.11584938 -1557.81709949 776.54703977 2.00608208 45.999972957641 45.999972957641 91.999945915282 -49.192193714633 -4.178271878973 -53.370465593606 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 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 -681.3314 -681.3149 -681.1248 -530.0070 -529.9649 -529.9282 -529.8698 -529.7644 -529.6992 -191.5671 -35.1918 -33.9262 -33.8400 -30.3095 -29.9108 -29.8620 -29.7783 -29.5396 -29.3776 -16.9637 -15.8480 -15.7791 -15.6253 -15.6114 -15.5701 -15.3380 -14.8115 -14.6511 -13.0553 -12.7267 -12.5582 -12.4262 -12.3720 -12.2432 -12.1454 -11.9946 -11.5760 -11.5203 -11.1647 -10.6557 -9.9401 -9.9012 -9.8162 -9.7910 -9.7082 -9.6034 2.8797 4.2671 4.7600 5.1524 6.0786 6.4518 7.3508 7.4671 7.6767 8.1731 8.8103 9.1577 9.2659 9.4544 10.5416 13.2255 13.3488 13.9943 15.3322 22.3734 23.2702 23.6712 24.1256 24.2578 24.9491 25.3035 25.5998 25.9320 26.2606 26.5767 26.7819 27.1883 27.7066 28.0580 28.2573 28.9655 29.0886 29.9162 30.4386 30.7372 31.1611 31.4396 31.6169 31.8368 32.4459 32.5603 32.9895 33.1640 33.2489 33.8377 34.3027 34.4125 35.0445 35.3639 35.5308 36.1418 36.7419 37.2781 37.7505 38.7145 39.2261 39.7853 39.9985 41.5246 43.0039 44.8760 46.4095 46.7766 47.6547 48.0913 48.2453 48.3512 48.4355 48.6013 48.6664 48.8216 48.9007 49.0325 49.0953 49.2687 49.3281 49.4162 49.5473 49.6020 49.9835 50.1014 50.3871 50.9945 51.7946 52.4697 53.2079 53.5643 54.1950 54.8768 55.8725 57.2972 63.5219 65.5591 66.6257 67.4874 67.8581 68.4414 68.6868 68.8276 70.0481 71.9709 73.7282 74.0137 74.0371 74.4681 74.8079 74.9355 84.0311 87.3864 89.0436 89.4480 271.0024 687.8392 691.0132 692.8028 693.3708 695.3408 696.4656 890.1054 890.8605 898.1540 -1.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 B F F F O H H H H O H O H H H O H O H O H 0.674466 -0.416341 -0.416670 -0.430230 -0.758840 0.467683 0.453158 0.451911 0.444686 -0.936688 0.451323 -0.917306 0.452619 0.446020 0.455888 -0.917268 0.452342 -0.926744 0.450862 -0.937085 0.456212 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 B F F F O H H H H O H O H H H O H O H O H 4.3255 9.4163 9.4167 9.4302 8.7588 0.5323 0.5468 0.5481 0.5553 8.9367 0.5487 8.9173 0.5474 0.5540 0.5441 8.9173 0.5477 8.9267 0.5491 8.9371 0.5438 5.0000 9.0000 9.0000 9.0000 8.0000 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 0.6745 -0.4163 -0.4167 -0.4302 -0.7588 0.4677 0.4532 0.4519 0.4447 -0.9367 0.4513 -0.9173 0.4526 0.4460 0.4559 -0.9173 0.4523 -0.9267 0.4509 -0.9371 0.4562 3.6981 0.9818 0.9765 0.9737 1.8708 0.7593 0.8034 0.8242 0.8281 1.5392 0.8124 1.6233 0.7896 0.7954 0.8208 1.6150 0.7816 1.6150 0.8240 1.6095 0.8130 3.6981 0.9818 0.9765 0.9737 1.8708 0.7593 0.8034 0.8242 0.8281 1.5392 0.8124 1.6233 0.7896 0.7954 0.8208 1.6150 0.7816 1.6150 0.8240 1.6095 0.8130 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.8850 0.9431 0.8417 0.9650 0.7502 0.1125 0.7389 0.6686 0.1555 0.1369 0.6919 0.7328 0.7780 0.7667 0.6593 0.1502 0.1579 0.7782 0.6748 0.6928 0 1 0 2 0 3 0 4 4 5 4 20 6 17 7 15 7 17 8 15 8 19 9 10 9 13 11 12 11 14 11 18 14 19 15 16 17 18 19 20 -0.008199645 -781.206901164731 16.25178 -16.67624 -0.42446 -4.63126 3.83580 -0.79546 5.59034 -5.11657 0.47376 1.01852 2.58886 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 B F F F O H H H H O H O H H H O H O H O H 1 2 2 2 3 4 4 4 4 3 4 3 4 4 4 3 4 3 4 3 4 163.80260959999998 AuxInfo=1/0/N:1,2,3,4,5;18;16;20;10;12/E:(2,3,4);;;;;/CRV:1.4;;;;;/rA:21nB4FFFOHHHHOHOHHHOHOHOH/rB:s1;s1;s1;s1;s5;;;;;s10;;s12;s10;s12;s8;s16;s7;s18;s9;s20;/rC:-1.648,.131,-.4571;-1.499,1.1862,.4679;-3.005,.0149,-.7963;-.9397,.4984,-1.6395;-1.1302,-1.0726,.136;-1.4253,-1.8577,-.3348;.1495,1.7379,1.5942;1.2813,.249,2.6632;1.7192,-1.3504,1.3084;.9885,-1.2622,-2.9565;.3264,-.6961,-2.5451;2.2606,.9698,-.5027;1.5499,1.1447,-1.128;1.6365,-1.3941,-2.2603;2.1213,.0293,-.2512;1.3802,-.6662,3.0056;.4766,-.9965,3.0395;1.0754,1.8159,1.853;1.554,1.6063,1.0229;1.664,-1.5701,.3583;.7129,-1.4649,.1734; 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 611 RIJ-ON(X) (HFX calculated with O(N)) on functions 611 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge -1 Mult 1 NEL 92 Dim 172 ENuc 655.8191958413 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 2.211e-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 0.012 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;18;16;20;10;12/E:(2,3,4);;;;;/CRV:1.4;;;;;/rA:21nB4FFFOHHHHOHOHHHOHOHOH/rB:s1;s1;s1;s1;s5;;;;;s10;;s12;s10;s12;s8;s16;s7;s18;s9;s20;/rC:-1.648,.131,-.4571;-1.499,1.1862,.4679;-3.005,.0149,-.7963;-.9397,.4984,-1.6395;-1.1302,-1.0726,.136;-1.4253,-1.8577,-.3348;.1495,1.7379,1.5942;1.2813,.249,2.6632;1.7192,-1.3504,1.3084;.9885,-1.2622,-2.9565;.3264,-.6961,-2.5451;2.2606,.9698,-.5027;1.5499,1.1447,-1.128;1.6365,-1.3941,-2.2603;2.1213,.0293,-.2512;1.3802,-.6662,3.0056;.4766,-.9965,3.0395;1.0754,1.8159,1.853;1.554,1.6063,1.0229;1.664,-1.5701,.3583;.7129,-1.4649,.1734; 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 1517 GEPOL Volume 1041.3386 GEPOL Surface-area 770.7484 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.2s -781.26985257 655.81919584 -1437.08904841 -2404.27165016 967.18260174 -0.11609251 -1557.81968705 776.54983448 2.00607819 45.999974405438 45.999974405438 91.999948810875 -49.192589758331 -4.178107240471 -53.370696998802 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 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 -681.3237 -681.3108 -681.1212 -530.0155 -529.9647 -529.9359 -529.8517 -529.7700 -529.7004 -191.5674 -35.1812 -33.9174 -33.8316 -30.3092 -29.9149 -29.8665 -29.7921 -29.5478 -29.3770 -16.9574 -15.8481 -15.7792 -15.6290 -15.6212 -15.5572 -15.3347 -14.8031 -14.6438 -13.0502 -12.7201 -12.5578 -12.4220 -12.3709 -12.2411 -12.1455 -11.9985 -11.5743 -11.5224 -11.1603 -10.6571 -9.9477 -9.9007 -9.8180 -9.7924 -9.7112 -9.6031 2.8744 4.2645 4.7543 5.1501 6.0686 6.4489 7.3554 7.4674 7.6722 8.1800 8.8135 9.1442 9.2714 9.4365 10.5219 13.2209 13.3430 13.9837 15.3199 22.3822 23.2659 23.6668 24.1317 24.2574 24.9593 25.3244 25.6051 25.9333 26.2601 26.5780 26.7860 27.1906 27.7060 28.0582 28.2417 28.9661 29.1058 29.9262 30.4481 30.7643 31.1715 31.4194 31.5979 31.8368 32.4462 32.5431 32.9929 33.1355 33.2535 33.8115 34.2760 34.3894 35.0248 35.3630 35.5332 36.1427 36.7337 37.2561 37.7495 38.6768 39.2160 39.7885 39.9724 41.5120 42.9992 44.8658 46.4097 46.7724 47.6585 48.0935 48.2388 48.3432 48.4286 48.5857 48.6577 48.8140 48.8902 49.0387 49.1048 49.2618 49.3258 49.4022 49.5439 49.5834 49.9754 50.0891 50.3907 50.9671 51.7823 52.4495 53.1988 53.5901 54.1816 54.8764 55.8902 57.2921 63.5147 65.5534 66.6537 67.4576 67.8548 68.4161 68.6790 68.8626 70.0583 71.9649 73.7262 73.9984 74.0230 74.4048 74.7624 74.9746 84.0196 87.3581 89.0387 89.4203 270.9813 687.8136 690.9914 692.8124 693.3523 695.3192 696.4547 890.0914 890.8482 898.1348 -1.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 B F F F O H H H H O H O H H H O H O H O H 0.674774 -0.416690 -0.417103 -0.430974 -0.758611 0.467726 0.452930 0.452047 0.444449 -0.936248 0.451150 -0.916656 0.452910 0.445925 0.455579 -0.916724 0.452889 -0.925913 0.451036 -0.938334 0.455839 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 B F F F O H H H H O H O H H H O H O H O H 4.3252 9.4167 9.4171 9.4310 8.7586 0.5323 0.5471 0.5480 0.5556 8.9362 0.5489 8.9167 0.5471 0.5541 0.5444 8.9167 0.5471 8.9259 0.5490 8.9383 0.5442 5.0000 9.0000 9.0000 9.0000 8.0000 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 0.6748 -0.4167 -0.4171 -0.4310 -0.7586 0.4677 0.4529 0.4520 0.4444 -0.9362 0.4511 -0.9167 0.4529 0.4459 0.4556 -0.9167 0.4529 -0.9259 0.4510 -0.9383 0.4558 3.6978 0.9811 0.9759 0.9726 1.8712 0.7591 0.8032 0.8241 0.8286 1.5397 0.8125 1.6238 0.7891 0.7954 0.8211 1.6161 0.7809 1.6158 0.8236 1.6073 0.8133 3.6978 0.9811 0.9759 0.9726 1.8712 0.7591 0.8032 0.8241 0.8286 1.5397 0.8125 1.6238 0.7891 0.7954 0.8211 1.6161 0.7809 1.6158 0.8236 1.6073 0.8133 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.8854 0.9424 0.8415 0.9658 0.7501 0.1125 0.7399 0.6687 0.1550 0.1383 0.6910 0.7333 0.7784 0.7668 0.6608 0.1494 0.1565 0.7781 0.6755 0.6933 0 1 0 2 0 3 0 4 4 5 4 20 6 17 7 15 7 17 8 15 8 19 9 10 9 13 11 12 11 14 11 18 14 19 15 16 17 18 19 20 -0.008177278 -781.206955439507 16.30113 -16.71886 -0.41773 -4.59100 3.82500 -0.76600 5.61888 -5.13061 0.48827 0.99983 2.54138 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 B F F F O H H H H O H O H H H O H O H O H 1 2 2 2 3 4 4 4 4 3 4 3 4 4 4 3 4 3 4 3 4 163.80260959999998 AuxInfo=1/0/N:1,2,3,4,5;18;16;20;10;12/E:(2,3,4);;;;;/CRV:1.4;;;;;/rA:21nB4FFFOHHHHOHOHHHOHOHOH/rB:s1;s1;s1;s1;s5;;;;;s10;;s12;s10;s12;s8;s16;s7;s18;s9;s20;/rC:-1.6745,.1212,-.4712;-1.5141,1.1918,.4345;-3.0381,-.003,-.7881;-.9847,.472,-1.673;-1.1458,-1.0717,.1329;-1.4061,-1.8593,-.3555;.1704,1.7405,1.5868;1.2946,.2355,2.6669;1.667,-1.3626,1.3408;1.0099,-1.2365,-2.9874;.3349,-.6811,-2.5841;2.2746,.9619,-.5135;1.5651,1.1407,-1.1392;1.6557,-1.3379,-2.2832;2.1235,.0295,-.2503;1.4148,-.6747,3.0116;.5059,-.9804,3.1802;1.095,1.812,1.8521;1.5761,1.6119,1.0222;1.6347,-1.5875,.3887;.69,-1.4695,.1803; 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 611 RIJ-ON(X) (HFX calculated with O(N)) on functions 611 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge -1 Mult 1 NEL 92 Dim 172 ENuc 652.7590935479 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 2.236e-02 Time for diagonalization 0.008 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 0.024 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;18;16;20;10;12/E:(2,3,4);;;;;/CRV:1.4;;;;;/rA:21nB4FFFOHHHHOHOHHHOHOHOH/rB:s1;s1;s1;s1;s5;;;;;s10;;s12;s10;s12;s8;s16;s7;s18;s9;s20;/rC:-1.6745,.1212,-.4712;-1.5141,1.1918,.4345;-3.0381,-.003,-.7881;-.9847,.472,-1.673;-1.1458,-1.0717,.1329;-1.4061,-1.8593,-.3555;.1704,1.7405,1.5868;1.2946,.2355,2.6669;1.667,-1.3626,1.3408;1.0099,-1.2365,-2.9874;.3349,-.6811,-2.5841;2.2746,.9619,-.5135;1.5651,1.1407,-1.1392;1.6557,-1.3379,-2.2832;2.1235,.0295,-.2503;1.4148,-.6747,3.0116;.5059,-.9804,3.1802;1.095,1.812,1.8521;1.5761,1.6119,1.0222;1.6347,-1.5875,.3887;.69,-1.4695,.1803; 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 1524 GEPOL Volume 1043.6581 GEPOL Surface-area 777.3268 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.1s -781.26877049 652.75909355 -1434.02786404 -2398.24820835 964.22034431 -0.11752315 -1557.79503319 776.52626269 2.00610734 45.999987564737 45.999987564737 91.999975129473 -49.189292687918 -4.177182277953 -53.366474965871 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 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 -681.2963 -681.2936 -681.1043 -530.0448 -530.0092 -529.9833 -529.7871 -529.7751 -529.7055 -191.5633 -35.1443 -33.8875 -33.7987 -30.2967 -29.9152 -29.8516 -29.8061 -29.5562 -29.3483 -16.9307 -15.8476 -15.7612 -15.6336 -15.6113 -15.4891 -15.3133 -14.7705 -14.6169 -13.0301 -12.6923 -12.5587 -12.4106 -12.3490 -12.2160 -12.1429 -12.0057 -11.5645 -11.5230 -11.1431 -10.6601 -9.9690 -9.9135 -9.8243 -9.7801 -9.7045 -9.5961 2.8443 4.2056 4.7332 5.1080 5.9842 6.4124 7.3519 7.4621 7.6437 8.2132 8.7874 9.0989 9.2543 9.4082 10.4508 13.2099 13.3207 13.9470 15.2840 22.4104 23.2148 23.6461 24.1124 24.2773 24.9811 25.4102 25.5640 25.9288 26.2712 26.5456 26.7856 27.1777 27.7078 28.0120 28.1808 28.9203 29.2351 29.9492 30.4767 30.8515 31.1289 31.3578 31.5214 31.8545 32.4198 32.5004 32.9618 33.0345 33.2544 33.6699 34.1048 34.3240 34.9267 35.3532 35.5370 36.1329 36.6933 37.1464 37.7477 38.5115 39.1447 39.7093 39.9194 41.4550 43.0066 44.8331 46.4042 46.7979 47.6905 48.0971 48.2191 48.3574 48.4323 48.5187 48.6436 48.7912 48.8911 49.0617 49.1563 49.2573 49.3245 49.3817 49.4688 49.5469 49.9562 50.0506 50.4507 50.8642 51.7389 52.3755 53.1576 53.6571 54.1498 54.8570 55.9262 57.2655 63.4960 65.5329 66.7869 67.2518 67.7463 68.2868 68.4716 68.9225 70.1249 71.9688 73.5384 73.8942 73.9027 74.1034 74.6049 75.1570 83.9816 87.2612 89.0115 89.3507 270.9235 687.6993 690.8533 692.8456 693.2099 695.2358 696.4509 890.0591 890.8073 898.0747 -1.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 B F F F O H H H H O H O H H H O H O H O H 0.675357 -0.417691 -0.418809 -0.433339 -0.757640 0.467721 0.452283 0.453080 0.444272 -0.934554 0.450306 -0.914318 0.454101 0.445631 0.454513 -0.914235 0.454786 -0.923086 0.451230 -0.943713 0.454104 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 B F F F O H H H H O H O H H H O H O H O H 4.3246 9.4177 9.4188 9.4333 8.7576 0.5323 0.5477 0.5469 0.5557 8.9346 0.5497 8.9143 0.5459 0.5544 0.5455 8.9142 0.5452 8.9231 0.5488 8.9437 0.5459 5.0000 9.0000 9.0000 9.0000 8.0000 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 0.6754 -0.4177 -0.4188 -0.4333 -0.7576 0.4677 0.4523 0.4531 0.4443 -0.9346 0.4503 -0.9143 0.4541 0.4456 0.4545 -0.9142 0.4548 -0.9231 0.4512 -0.9437 0.4541 3.6975 0.9788 0.9735 0.9690 1.8729 0.7587 0.8024 0.8224 0.8297 1.5414 0.8126 1.6259 0.7872 0.7954 0.8222 1.6210 0.7788 1.6180 0.8228 1.5983 0.8148 3.6975 0.9788 0.9735 0.9690 1.8729 0.7587 0.8024 0.8224 0.8297 1.5414 0.8126 1.6259 0.7872 0.7954 0.8222 1.6210 0.7788 1.6180 0.8228 1.5983 0.8148 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.8874 0.9400 0.8417 0.9686 0.7499 0.1127 0.7434 0.6685 0.1529 0.1440 0.6868 0.7354 0.7791 0.7673 0.6661 0.1463 0.1520 0.7779 0.6781 0.6953 0 1 0 2 0 3 0 4 4 5 4 20 6 17 7 15 7 17 8 15 8 19 9 10 9 13 11 12 11 14 11 18 14 19 15 16 17 18 19 20 -0.008078561 -781.206781262111 16.52841 -16.91601 -0.38761 -4.45415 3.78569 -0.66846 5.81372 -5.19806 0.61566 0.98798 2.51125 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 B F F F O H H H H O H O H H H O H O H O H 1 2 2 2 3 4 4 4 4 3 4 3 4 4 4 3 4 3 4 3 4 163.80260959999998 AuxInfo=1/0/N:1,2,3,4,5;18;16;20;10;12/E:(2,3,4);;;;;/CRV:1.4;;;;;/rA:21nB4FFFOHHHHOHOHHHOHOHOH/rB:s1;s1;s1;s1;s5;;;;;s10;;s12;s10;s12;s8;s16;s7;s18;s9;s20;/rC:-1.6732,.1234,-.471;-1.5119,1.1926,.4354;-3.0361,.0007,-.7893;-.9829,.4743,-1.6713;-1.146,-1.0705,.1325;-1.4099,-1.8583,-.3535;.167,1.7373,1.5879;1.295,.2417,2.6747;1.6761,-1.3575,1.3402;1.0077,-1.2382,-2.984;.3311,-.684,-2.5797;2.2728,.9597,-.512;1.5636,1.1378,-1.1382;1.6558,-1.341,-2.282;2.1225,.0265,-.2493;1.4116,-.6692,3.0207;.5113,-.9877,3.1407;1.0914,1.8126,1.8517;1.5729,1.6047,1.0238;1.6378,-1.5854,.3892;.6925,-1.4668,.1848; 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 611 RIJ-ON(X) (HFX calculated with O(N)) on functions 611 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge -1 Mult 1 NEL 92 Dim 172 ENuc 653.0370189069 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 2.228e-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 0.015 sec Total time needed 0.022 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;18;16;20;10;12/E:(2,3,4);;;;;/CRV:1.4;;;;;/rA:21nB4FFFOHHHHOHOHHHOHOHOH/rB:s1;s1;s1;s1;s5;;;;;s10;;s12;s10;s12;s8;s16;s7;s18;s9;s20;/rC:-1.6732,.1234,-.471;-1.5119,1.1926,.4354;-3.0361,.0007,-.7893;-.9829,.4743,-1.6713;-1.146,-1.0705,.1325;-1.4099,-1.8583,-.3535;.167,1.7373,1.5879;1.295,.2417,2.6747;1.6761,-1.3575,1.3402;1.0077,-1.2382,-2.984;.3311,-.684,-2.5797;2.2728,.9597,-.512;1.5636,1.1378,-1.1382;1.6558,-1.341,-2.282;2.1225,.0265,-.2493;1.4116,-.6692,3.0207;.5113,-.9877,3.1407;1.0914,1.8126,1.8517;1.5729,1.6047,1.0238;1.6378,-1.5854,.3892;.6925,-1.4668,.1848; 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 1526 GEPOL Volume 1043.3788 GEPOL Surface-area 776.8001 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.1s -781.26899922 653.03701891 -1434.30601812 -2398.74112555 964.43510743 -0.11728848 -1557.80942049 776.54042127 2.00608929 45.999986801924 45.999986801924 91.999973603848 -49.191546834514 -4.177418115788 -53.368964950302 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 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 -681.2940 -681.2919 -681.1044 -530.0444 -529.9800 -529.9510 -529.7906 -529.7876 -529.7029 -191.5586 -35.1514 -33.8922 -33.8026 -30.3083 -29.9352 -29.8580 -29.7995 -29.5635 -29.3612 -16.9343 -15.8571 -15.7696 -15.6576 -15.6215 -15.5080 -15.3189 -14.7752 -14.6222 -13.0305 -12.6948 -12.5525 -12.4106 -12.3546 -12.2243 -12.1447 -12.0034 -11.5641 -11.5214 -11.1434 -10.6592 -9.9650 -9.9164 -9.8228 -9.7825 -9.7100 -9.5978 2.8473 4.2398 4.7369 5.1298 6.0275 6.4204 7.3541 7.4587 7.6425 8.2072 8.7992 9.1090 9.2578 9.3963 10.4736 13.2200 13.3286 13.9579 15.3005 22.4075 23.2459 23.6518 24.1388 24.2664 24.9764 25.3968 25.6162 25.9371 26.2632 26.5782 26.7824 27.1838 27.7104 28.0172 28.1889 28.9166 29.1896 29.9444 30.4717 30.8355 31.1560 31.3626 31.5273 31.8526 32.4212 32.5273 32.9752 33.0420 33.2501 33.6996 34.1638 34.3531 34.9450 35.3549 35.5412 36.1232 36.7020 37.1621 37.7539 38.5484 39.1457 39.7367 39.9346 41.4520 43.0299 44.8452 46.4181 46.8149 47.6985 48.0953 48.2202 48.3409 48.4346 48.5291 48.6505 48.7932 48.8724 49.0558 49.1407 49.2554 49.3386 49.3922 49.5139 49.5499 49.9580 50.0545 50.4089 50.8742 51.7266 52.3882 53.1637 53.6317 54.1565 54.8742 55.9205 57.2732 63.5107 65.5512 66.7894 67.3358 67.7471 68.3047 68.5990 68.9496 70.1284 71.9719 73.6092 73.9057 73.9260 74.1381 74.6837 75.0803 83.9986 87.2890 89.0273 89.3817 270.9534 687.7437 690.8556 692.8477 693.2245 695.2519 696.4356 890.0850 890.8226 898.0991 -1.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 B F F F O H H H H O H O H H H O H O H O H 0.674544 -0.417308 -0.418486 -0.432544 -0.757771 0.467636 0.452358 0.452639 0.443887 -0.934830 0.450483 -0.914737 0.453998 0.445693 0.454871 -0.914437 0.454232 -0.923503 0.451155 -0.942241 0.454360 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 B F F F O H H H H O H O H H H O H O H O H 4.3255 9.4173 9.4185 9.4325 8.7578 0.5324 0.5476 0.5474 0.5561 8.9348 0.5495 8.9147 0.5460 0.5543 0.5451 8.9144 0.5458 8.9235 0.5488 8.9422 0.5456 5.0000 9.0000 9.0000 9.0000 8.0000 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 0.6745 -0.4173 -0.4185 -0.4325 -0.7578 0.4676 0.4524 0.4526 0.4439 -0.9348 0.4505 -0.9147 0.4540 0.4457 0.4549 -0.9144 0.4542 -0.9235 0.4512 -0.9422 0.4544 3.6985 0.9794 0.9739 0.9700 1.8726 0.7588 0.8025 0.8230 0.8299 1.5410 0.8125 1.6255 0.7873 0.7954 0.8218 1.6203 0.7791 1.6176 0.8231 1.6002 0.8146 3.6985 0.9794 0.9739 0.9700 1.8726 0.7588 0.8025 0.8230 0.8299 1.5410 0.8125 1.6255 0.7873 0.7954 0.8218 1.6203 0.7791 1.6176 0.8231 1.6002 0.8146 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.8874 0.9404 0.8425 0.9681 0.7500 0.1126 0.7430 0.6693 0.1531 0.1426 0.6882 0.7349 0.7790 0.7673 0.6651 0.1468 0.1526 0.7778 0.6777 0.6951 0 1 0 2 0 3 0 4 4 5 4 20 6 17 7 15 7 17 8 15 8 19 9 10 9 13 11 12 11 14 11 18 14 19 15 16 17 18 19 20 -0.008090890 -781.206963457067 16.52258 -16.90317 -0.38059 -4.48456 3.79069 -0.69387 5.78905 -5.21627 0.57278 0.97693 2.48315 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 B F F F O H H H H O H O H H H O H O H O H 1 2 2 2 3 4 4 4 4 3 4 3 4 4 4 3 4 3 4 3 4 163.80260959999998 AuxInfo=1/0/N:1,2,3,4,5;18;16;20;10;12/E:(2,3,4);;;;;/CRV:1.4;;;;;/rA:21nB4FFFOHHHHOHOHHHOHOHOH/rB:s1;s1;s1;s1;s5;;;;;s10;;s12;s10;s12;s8;s16;s7;s18;s9;s20;/rC:-1.6794,.1248,-.4774;-1.5141,1.1971,.4237;-3.0432,.002,-.7913;-.9937,.4699,-1.6807;-1.152,-1.0672,.1297;-1.4106,-1.8562,-.3569;.1635,1.734,1.5904;1.3063,.2427,2.6787;1.6797,-1.3563,1.3437;1.0131,-1.2296,-2.9881;.3274,-.6866,-2.5819;2.2739,.9518,-.5085;1.5681,1.1317,-1.1381;1.6636,-1.3275,-2.2878;2.1211,.0185,-.2478;1.4233,-.6691,3.0227;.5242,-.9839,3.1555;1.0882,1.8094,1.8523;1.5684,1.6011,1.024;1.6333,-1.5888,.3945;.6881,-1.4649,.1947; 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 611 RIJ-ON(X) (HFX calculated with O(N)) on functions 611 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge -1 Mult 1 NEL 92 Dim 172 ENuc 652.6604281750 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 2.224e-02 Time for diagonalization 0.009 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 0.025 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;18;16;20;10;12/E:(2,3,4);;;;;/CRV:1.4;;;;;/rA:21nB4FFFOHHHHOHOHHHOHOHOH/rB:s1;s1;s1;s1;s5;;;;;s10;;s12;s10;s12;s8;s16;s7;s18;s9;s20;/rC:-1.6794,.1248,-.4774;-1.5141,1.1971,.4237;-3.0432,.002,-.7913;-.9937,.4699,-1.6807;-1.152,-1.0672,.1297;-1.4106,-1.8562,-.3569;.1635,1.734,1.5904;1.3063,.2427,2.6787;1.6797,-1.3563,1.3437;1.0131,-1.2296,-2.9881;.3274,-.6866,-2.5819;2.2739,.9518,-.5085;1.5681,1.1317,-1.1381;1.6636,-1.3275,-2.2878;2.1211,.0185,-.2478;1.4233,-.6691,3.0227;.5242,-.9839,3.1555;1.0882,1.8094,1.8523;1.5684,1.6011,1.024;1.6333,-1.5888,.3945;.6881,-1.4649,.1947; 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 1526 GEPOL Volume 1043.6070 GEPOL Surface-area 778.0540 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.2s -781.26894022 652.66042817 -1433.92936840 -2398.00042902 964.07106062 -0.11743604 -1557.81726340 776.54832317 2.00607897 45.999991619509 45.999991619509 91.999983239018 -49.192473126879 -4.177485391424 -53.369958518304 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 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 -681.2928 -681.2901 -681.0996 -530.0425 -529.9835 -529.9699 -529.7881 -529.7838 -529.6986 -191.5516 -35.1548 -33.8937 -33.8015 -30.3120 -29.9392 -29.8593 -29.7922 -29.5636 -29.3621 -16.9337 -15.8620 -15.7763 -15.6639 -15.6241 -15.5122 -15.3230 -14.7758 -14.6242 -13.0295 -12.6943 -12.5549 -12.4085 -12.3543 -12.2219 -12.1433 -11.9981 -11.5616 -11.5190 -11.1403 -10.6581 -9.9663 -9.9213 -9.8219 -9.7795 -9.7106 -9.5965 2.8464 4.2395 4.7383 5.1314 6.0294 6.4139 7.3462 7.4579 7.6353 8.2129 8.7988 9.1160 9.2622 9.4015 10.4824 13.2330 13.3367 13.9599 15.3154 22.4068 23.2473 23.6643 24.1348 24.2656 24.9680 25.3969 25.6276 25.9319 26.2609 26.5793 26.7842 27.1881 27.7069 28.0002 28.1777 28.9020 29.1895 29.9455 30.4645 30.8485 31.1627 31.3542 31.5274 31.8540 32.4156 32.5377 32.9701 33.0451 33.2459 33.6874 34.1556 34.3547 34.9437 35.3504 35.5498 36.1084 36.6994 37.1426 37.7640 38.5304 39.1278 39.7291 39.9154 41.4262 43.0136 44.8516 46.4376 46.8491 47.7170 48.0969 48.2239 48.3407 48.4447 48.5247 48.6588 48.7899 48.8657 49.0581 49.1317 49.2617 49.3578 49.4109 49.5023 49.5535 49.9570 50.0576 50.4183 50.8584 51.7061 52.3910 53.1738 53.6253 54.1574 54.8723 55.9257 57.2770 63.5229 65.5753 66.8260 67.3291 67.7318 68.2960 68.6044 68.9592 70.1588 71.9926 73.6174 73.8959 73.9346 74.1617 74.6531 75.1071 84.0117 87.3057 89.0458 89.4088 270.9826 687.7424 690.8379 692.8511 693.2208 695.2456 696.4416 890.1116 890.8331 898.1144 -1.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 B F F F O H H H H O H O H H H O H O H O H 0.673489 -0.417068 -0.418449 -0.432020 -0.757824 0.467524 0.452390 0.452880 0.444199 -0.934822 0.450509 -0.914807 0.454046 0.445672 0.455013 -0.914790 0.454612 -0.923372 0.451226 -0.942459 0.454049 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 B F F F O H H H H O H O H H H O H O H O H 4.3265 9.4171 9.4184 9.4320 8.7578 0.5325 0.5476 0.5471 0.5558 8.9348 0.5495 8.9148 0.5460 0.5543 0.5450 8.9148 0.5454 8.9234 0.5488 8.9425 0.5460 5.0000 9.0000 9.0000 9.0000 8.0000 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 0.6735 -0.4171 -0.4184 -0.4320 -0.7578 0.4675 0.4524 0.4529 0.4442 -0.9348 0.4505 -0.9148 0.4540 0.4457 0.4550 -0.9148 0.4546 -0.9234 0.4512 -0.9425 0.4540 3.7000 0.9796 0.9738 0.9705 1.8724 0.7589 0.8023 0.8228 0.8297 1.5409 0.8125 1.6254 0.7871 0.7954 0.8217 1.6202 0.7787 1.6177 0.8230 1.5998 0.8150 3.7000 0.9796 0.9738 0.9705 1.8724 0.7589 0.8023 0.8228 0.8297 1.5409 0.8125 1.6254 0.7871 0.7954 0.8217 1.6202 0.7787 1.6177 0.8230 1.5998 0.8150 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.8882 0.9405 0.8437 0.9680 0.7501 0.1127 0.7434 0.6691 0.1530 0.1428 0.6878 0.7349 0.7789 0.7675 0.6647 0.1466 0.1529 0.7776 0.6777 0.6954 0 1 0 2 0 3 0 4 4 5 4 20 6 17 7 15 7 17 8 15 8 19 9 10 9 13 11 12 11 14 11 18 14 19 15 16 17 18 19 20 -0.008077780 -781.206976935311 16.58045 -16.94562 -0.36517 -4.48719 3.80052 -0.68667 5.85478 -5.26073 0.59405 0.97866 2.48754 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 B F F F O H H H H O H O H H H O H O H O H 1 2 2 2 3 4 4 4 4 3 4 3 4 4 4 3 4 3 4 3 4 163.80260959999998 AuxInfo=1/0/N:1,2,3,4,5;18;16;20;10;12/E:(2,3,4);;;;;/CRV:1.4;;;;;/rA:21nB4FFFOHHHHOHOHHHOHOHOH/rB:s1;s1;s1;s1;s5;;;;;s10;;s12;s10;s12;s8;s16;s7;s18;s9;s20;/rC:-1.6794,.1248,-.4774;-1.5141,1.1971,.4237;-3.0432,.002,-.7913;-.9937,.4699,-1.6807;-1.152,-1.0672,.1297;-1.4106,-1.8562,-.3569;.1635,1.734,1.5904;1.3063,.2427,2.6787;1.6797,-1.3563,1.3437;1.0131,-1.2296,-2.9881;.3274,-.6866,-2.5819;2.2739,.9518,-.5085;1.5681,1.1317,-1.1381;1.6636,-1.3275,-2.2878;2.1211,.0185,-.2478;1.4233,-.6691,3.0227;.5242,-.9839,3.1555;1.0882,1.8094,1.8523;1.5684,1.6011,1.024;1.6333,-1.5888,.3945;.6881,-1.4649,.1947; 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 611 RIJ-ON(X) (HFX calculated with O(N)) on functions 611 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge -1 Mult 1 NEL 92 Dim 172 ENuc 652.6604281750 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 2.224e-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 0.090 sec Total time needed 0.097 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;18;16;20;10;12/E:(2,3,4);;;;;/CRV:1.4;;;;;/rA:21nB4FFFOHHHHOHOHHHOHOHOH/rB:s1;s1;s1;s1;s5;;;;;s10;;s12;s10;s12;s8;s16;s7;s18;s9;s20;/rC:-1.6794,.1248,-.4774;-1.5141,1.1971,.4237;-3.0432,.002,-.7913;-.9937,.4699,-1.6807;-1.152,-1.0672,.1297;-1.4106,-1.8562,-.3569;.1635,1.734,1.5904;1.3063,.2427,2.6787;1.6797,-1.3563,1.3437;1.0131,-1.2296,-2.9881;.3274,-.6866,-2.5819;2.2739,.9518,-.5085;1.5681,1.1317,-1.1381;1.6636,-1.3275,-2.2878;2.1211,.0185,-.2478;1.4233,-.6691,3.0227;.5242,-.9839,3.1555;1.0882,1.8094,1.8523;1.5684,1.6011,1.024;1.6333,-1.5888,.3945;.6881,-1.4649,.1947; 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 1526 GEPOL Volume 1043.6070 GEPOL Surface-area 778.0540 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.2s -781.26892408 652.66042817 -1433.92935226 -2397.99957084 964.07021858 -0.11743631 -1557.81603365 776.54710957 2.00608053 45.999991618181 45.999991618181 91.999983236363 -49.192441989394 -4.177484349271 -53.369926338666 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 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 -681.2917 -681.2895 -681.0991 -530.0431 -529.9811 -529.9620 -529.7873 -529.7865 -529.6994 -191.5501 -35.1542 -33.8931 -33.8009 -30.3110 -29.9379 -29.8586 -29.7935 -29.5630 -29.3615 -16.9333 -15.8614 -15.7764 -15.6628 -15.6236 -15.5116 -15.3233 -14.7753 -14.6240 -13.0292 -12.6936 -12.5542 -12.4084 -12.3536 -12.2213 -12.1419 -11.9983 -11.5613 -11.5188 -11.1400 -10.6578 -9.9662 -9.9197 -9.8215 -9.7797 -9.7097 -9.5964 2.8465 4.2400 4.7383 5.1316 6.0299 6.4141 7.3465 7.4583 7.6355 8.2132 8.7993 9.1162 9.2626 9.4020 10.4828 13.2336 13.3374 13.9606 15.3162 22.4072 23.2475 23.6642 24.1350 24.2658 24.9687 25.3968 25.6281 25.9321 26.2615 26.5794 26.7835 27.1882 27.7071 28.0006 28.1780 28.9022 29.1905 29.9457 30.4645 30.8489 31.1634 31.3546 31.5277 31.8544 32.4159 32.5388 32.9704 33.0454 33.2463 33.6874 34.1563 34.3552 34.9441 35.3507 35.5501 36.1087 36.6997 37.1429 37.7643 38.5306 39.1280 39.7295 39.9159 41.4263 43.0139 44.8520 46.4381 46.8495 47.7176 48.0972 48.2239 48.3421 48.4449 48.5250 48.6591 48.7902 48.8669 49.0575 49.1323 49.2620 49.3581 49.4114 49.5037 49.5537 49.9572 50.0572 50.4188 50.8585 51.7063 52.3914 53.1737 53.6254 54.1580 54.8733 55.9259 57.2772 63.5234 65.5759 66.8267 67.3298 67.7310 68.2965 68.6052 68.9600 70.1596 71.9932 73.6178 73.8955 73.9351 74.1620 74.6542 75.1077 84.0121 87.3064 89.0465 89.4096 270.9839 687.7450 690.8351 692.8526 693.2238 695.2459 696.4433 890.1125 890.8336 898.1151 -1.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 B F F F O H H H H O H O H H H O H O H O H 0.673506 -0.417075 -0.418460 -0.432007 -0.757852 0.467520 0.452379 0.452827 0.444193 -0.934865 0.450517 -0.914833 0.454050 0.445703 0.455028 -0.914693 0.454610 -0.923331 0.451203 -0.942444 0.454023 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 B F F F O H H H H O H O H H H O H O H O H 4.3265 9.4171 9.4185 9.4320 8.7579 0.5325 0.5476 0.5472 0.5558 8.9349 0.5495 8.9148 0.5459 0.5543 0.5450 8.9147 0.5454 8.9233 0.5488 8.9424 0.5460 5.0000 9.0000 9.0000 9.0000 8.0000 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 0.6735 -0.4171 -0.4185 -0.4320 -0.7579 0.4675 0.4524 0.4528 0.4442 -0.9349 0.4505 -0.9148 0.4541 0.4457 0.4550 -0.9147 0.4546 -0.9233 0.4512 -0.9424 0.4540 3.7000 0.9795 0.9738 0.9706 1.8724 0.7589 0.8023 0.8228 0.8297 1.5408 0.8125 1.6254 0.7871 0.7954 0.8217 1.6204 0.7787 1.6177 0.8230 1.5999 0.8151 3.7000 0.9795 0.9738 0.9706 1.8724 0.7589 0.8023 0.8228 0.8297 1.5408 0.8125 1.6254 0.7871 0.7954 0.8217 1.6204 0.7787 1.6177 0.8230 1.5999 0.8151 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.8882 0.9404 0.8438 0.9680 0.7501 0.1127 0.7434 0.6691 0.1530 0.1429 0.6877 0.7349 0.7789 0.7675 0.6647 0.1466 0.1529 0.7776 0.6777 0.6955 0 1 0 2 0 3 0 4 4 5 4 20 6 17 7 15 7 17 8 15 8 19 9 10 9 13 11 12 11 14 11 18 14 19 15 16 17 18 19 20 -0.008077780 -781.206960794777 16.58045 -16.94554 -0.36509 -4.48719 3.80048 -0.68671 5.85478 -5.26050 0.59428 0.97879 2.48789