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:-1.6651,.0887,-.2018;-1.0049,.323,-1.446;-.9857,.8007,.8007;-2.9634,.6133,-.3203;-1.6602,-1.3094,.1491;-2.0961,-1.8484,-.5184;2.0417,-.0946,2.0159;1.1239,1.3203,.6731;1.199,-1.9877,1.3614;1.916,-.8947,-1.322;1.1296,-.5768,-1.7799;.8789,2.5696,-2.0499;1.4662,2.3557,-1.3152;1.5654,-1.5504,-.6742;.1813,1.9085,-1.974;2.0615,1.1582,.5229;2.0623,.4467,-.1589;1.7834,-.7714,2.6671;.8934,-.4986,2.9272;.8457,-2.4995,.6118;-.054,-2.145,.4791; 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 658.6035826606 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 2.272e-02 Time for diagonalization 0.018 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 0.034 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:-1.6651,.0887,-.2018;-1.0049,.323,-1.446;-.9857,.8007,.8007;-2.9634,.6133,-.3203;-1.6602,-1.3094,.1491;-2.0961,-1.8484,-.5184;2.0417,-.0946,2.0159;1.1239,1.3203,.6731;1.199,-1.9877,1.3614;1.916,-.8947,-1.322;1.1296,-.5768,-1.7799;.8789,2.5696,-2.0499;1.4662,2.3557,-1.3152;1.5654,-1.5504,-.6742;.1813,1.9085,-1.974;2.0615,1.1582,.5229;2.0623,.4467,-.1589;1.7834,-.7714,2.6671;.8934,-.4986,2.9272;.8457,-2.4995,.6118;-.054,-2.145,.4791; 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 1519 GEPOL Volume 1045.6282 GEPOL Surface-area 764.1866 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.2s -781.27195651 658.60358266 -1439.87553917 -2409.79278094 969.91724177 -0.11599411 -1557.78487916 776.51292265 2.00612872 46.000086835858 46.000086835858 92.000173671715 -49.185859951863 -4.177130490287 -53.362990442150 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 -681.3424 -681.3182 -681.0710 -530.1534 -530.0662 -529.9817 -529.7915 -529.7565 -529.7146 -191.5631 -35.1819 -33.9437 -33.7867 -30.3130 -29.9921 -29.9009 -29.7271 -29.5735 -29.3623 -16.9328 -15.8153 -15.7476 -15.7077 -15.6500 -15.5676 -15.4274 -14.7781 -14.6389 -13.0427 -12.8059 -12.4945 -12.3830 -12.3717 -12.1923 -12.1663 -11.9256 -11.6629 -11.5618 -11.1378 -10.6748 -10.0257 -9.9238 -9.8845 -9.7691 -9.7361 -9.5774 2.8935 4.2439 4.5966 5.3538 6.0778 6.5365 6.9900 7.3565 7.7668 8.4794 8.7060 8.9497 9.2781 9.6681 10.3413 13.0189 13.4314 13.9236 15.3232 22.4471 23.3882 23.8214 23.9658 24.1742 25.0433 25.5013 25.8248 25.9818 26.2478 26.7416 26.9951 27.4628 27.6524 27.8963 28.2075 28.5328 29.1311 29.8463 29.9504 30.3664 31.0088 31.4241 31.6729 31.7452 32.1286 32.5216 32.8092 33.1793 33.3913 33.8651 33.9261 34.8490 34.9524 35.4170 35.7297 36.5105 36.7876 37.4380 37.8579 39.3548 39.5415 40.1173 41.0862 42.1427 42.9162 45.0436 46.5808 46.8857 47.3539 48.0571 48.1233 48.2995 48.4734 48.5929 48.7872 48.8277 48.9540 49.0550 49.1875 49.2415 49.4117 49.4560 49.5299 49.6003 49.7230 49.9733 50.1605 51.1974 51.3745 52.6835 53.3442 53.8206 54.3190 55.1153 55.4352 57.2341 63.5349 65.7438 66.5975 66.8001 67.1083 68.0000 68.1425 69.1778 70.0620 71.9770 73.0108 73.5252 73.7140 74.3125 74.5894 75.3321 84.2115 87.1493 89.2555 89.3352 270.8477 687.5395 690.9460 692.3086 693.1303 694.9146 696.2506 890.0640 891.0717 898.5229 -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 0.671347 -0.431902 -0.416665 -0.416527 -0.757615 0.468444 0.449288 0.452696 0.443500 -0.920813 0.451580 -0.935714 0.433769 0.452927 0.446546 -0.918207 0.451163 -0.899916 0.458243 -0.943281 0.461138 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 4.3287 9.4319 9.4167 9.4165 8.7576 0.5316 0.5507 0.5473 0.5565 8.9208 0.5484 8.9357 0.5662 0.5471 0.5535 8.9182 0.5488 8.8999 0.5418 8.9433 0.5389 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 0.6713 -0.4319 -0.4167 -0.4165 -0.7576 0.4684 0.4493 0.4527 0.4435 -0.9208 0.4516 -0.9357 0.4338 0.4529 0.4465 -0.9182 0.4512 -0.8999 0.4582 -0.9433 0.4611 3.7036 0.9731 0.9799 0.9760 1.8723 0.7583 0.8203 0.8009 0.8291 1.6201 0.7960 1.5372 0.8217 0.8245 0.8118 1.6326 0.8259 1.6365 0.7761 1.5995 0.8095 3.7036 0.9731 0.9799 0.9760 1.8723 0.7583 0.8203 0.8009 0.8291 1.6201 0.7960 1.5372 0.8217 0.8245 0.8118 1.6326 0.8259 1.6365 0.7761 1.5995 0.8095 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.8350 0.8904 0.9450 0.9639 0.7499 0.1207 0.1183 0.7011 0.7426 0.1341 0.6956 0.7577 0.6590 0.1574 0.7598 0.7475 0.1659 0.6648 0.7735 0.6843 0 1 0 2 0 3 0 4 4 5 4 20 6 15 6 17 7 15 8 17 8 19 9 10 9 13 9 16 11 12 11 14 13 19 15 16 17 18 19 20 -0.008161268 -781.208532585700 15.22622 -15.89184 -0.66561 -4.33797 3.49956 -0.83842 2.42957 -1.95324 0.47633 1.17169 2.97821 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:-1.6667,.0889,-.2009;-1.0031,.3203,-1.4421;-.9827,.797,.8029;-2.9635,.6151,-.3261;-1.6636,-1.3069,.154;-2.0972,-1.8482,-.5131;2.027,-.0849,2.0092;1.1244,1.3097,.6706;1.1921,-1.9926,1.3636;1.9221,-.8945,-1.3241;1.1356,-.5754,-1.7789;.8743,2.5711,-2.0536;1.4611,2.3641,-1.3186;1.5706,-1.5445,-.6731;.1808,1.9078,-1.9729;2.0647,1.1539,.5243;2.0739,.4387,-.1508;1.7807,-.7706,2.6544;.9016,-.4984,2.9402;.8444,-2.4967,.6045;-.0576,-2.1453,.478; 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 658.8809572296 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 2.268e-02 Time for diagonalization 0.014 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.016 sec Total time needed 0.031 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:-1.6667,.0889,-.2009;-1.0031,.3203,-1.4421;-.9827,.797,.8029;-2.9635,.6151,-.3261;-1.6636,-1.3069,.154;-2.0972,-1.8482,-.5131;2.027,-.0849,2.0092;1.1244,1.3097,.6706;1.1921,-1.9926,1.3636;1.9221,-.8945,-1.3241;1.1356,-.5754,-1.7789;.8743,2.5711,-2.0536;1.4611,2.3641,-1.3186;1.5706,-1.5445,-.6731;.1808,1.9078,-1.9729;2.0647,1.1539,.5243;2.0739,.4387,-.1508;1.7807,-.7706,2.6544;.9016,-.4984,2.9402;.8444,-2.4967,.6045;-.0576,-2.1453,.478; 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 1045.3226 GEPOL Surface-area 763.5665 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.2s -781.27213352 658.88095723 -1440.15309075 -2410.36121792 970.20812717 -0.11595455 -1557.80303654 776.53090302 2.00610566 46.000088838039 46.000088838039 92.000177676077 -49.188472688449 -4.177456250306 -53.365928938755 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 -681.3427 -681.3147 -681.0779 -530.1236 -530.0695 -529.9666 -529.7916 -529.7500 -529.7098 -191.5562 -35.1818 -33.9417 -33.7942 -30.3257 -30.0011 -29.9047 -29.7448 -29.5785 -29.3611 -16.9362 -15.8229 -15.7580 -15.7243 -15.6364 -15.5698 -15.4340 -14.7788 -14.6390 -13.0480 -12.8084 -12.5029 -12.3826 -12.3658 -12.1958 -12.1667 -11.9333 -11.6588 -11.5686 -11.1419 -10.6765 -10.0264 -9.9159 -9.8888 -9.7730 -9.7336 -9.5747 2.9049 4.2624 4.6025 5.3585 6.0888 6.5417 6.9934 7.4020 7.7602 8.4856 8.7275 8.9566 9.3040 9.6871 10.3578 13.0001 13.4627 13.9311 15.3337 22.4357 23.3676 23.8189 23.9594 24.2049 25.0333 25.4990 25.8331 25.9778 26.2428 26.7664 27.0075 27.4539 27.6489 27.9126 28.1893 28.5575 29.1579 29.8787 29.9588 30.3931 31.0271 31.4294 31.7453 31.7601 32.1263 32.5298 32.8427 33.1695 33.4158 33.8508 33.9266 34.8559 34.9464 35.4140 35.6956 36.5058 36.7943 37.4097 37.8575 39.4074 39.5569 40.1146 41.0805 42.1718 42.8826 45.0708 46.6169 46.8475 47.3481 48.0516 48.1264 48.2921 48.4626 48.5827 48.7750 48.8219 48.9678 49.0536 49.1872 49.2381 49.3899 49.4312 49.5434 49.6280 49.7425 49.9671 50.1587 51.2049 51.3630 52.6947 53.3626 53.8223 54.2975 55.1151 55.4185 57.2409 63.5688 65.7482 66.7632 66.8720 67.1644 68.0281 68.1464 69.1750 70.0998 71.9980 73.1347 73.5668 73.7551 74.4464 74.6222 75.3116 84.2243 87.1827 89.2061 89.3972 270.8755 687.5784 690.9601 692.4326 693.1266 694.9217 696.2847 890.0860 891.0547 898.5399 -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 0.670673 -0.431038 -0.417801 -0.416218 -0.756639 0.468266 0.449154 0.452892 0.443887 -0.921131 0.451272 -0.935165 0.433939 0.453047 0.446604 -0.917962 0.451236 -0.900498 0.458101 -0.943590 0.460973 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 4.3293 9.4310 9.4178 9.4162 8.7566 0.5317 0.5508 0.5471 0.5561 8.9211 0.5487 8.9352 0.5661 0.5470 0.5534 8.9180 0.5488 8.9005 0.5419 8.9436 0.5390 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 0.6707 -0.4310 -0.4178 -0.4162 -0.7566 0.4683 0.4492 0.4529 0.4439 -0.9211 0.4513 -0.9352 0.4339 0.4530 0.4466 -0.9180 0.4512 -0.9005 0.4581 -0.9436 0.4610 3.7043 0.9740 0.9783 0.9767 1.8732 0.7584 0.8211 0.8009 0.8286 1.6195 0.7962 1.5379 0.8210 0.8246 0.8118 1.6332 0.8260 1.6360 0.7760 1.5996 0.8095 3.7043 0.9740 0.9783 0.9767 1.8732 0.7584 0.8211 0.8009 0.8286 1.6195 0.7962 1.5379 0.8210 0.8246 0.8118 1.6332 0.8260 1.6360 0.7760 1.5996 0.8095 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.8363 0.8882 0.9454 0.9651 0.7500 0.1206 0.1211 0.6991 0.7418 0.1345 0.6949 0.7582 0.6588 0.1572 0.7610 0.7476 0.1662 0.6653 0.7739 0.6846 0 1 0 2 0 3 0 4 4 5 4 20 6 15 6 17 7 15 8 17 8 19 9 10 9 13 9 16 11 12 11 14 13 19 15 16 17 18 19 20 -0.008162632 -781.208653113286 15.22138 -15.89097 -0.66959 -4.33116 3.49788 -0.83328 2.45611 -1.93897 0.51714 1.18749 3.01836 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:-1.6679,.0889,-.1987;-.9978,.3173,-1.4352;-.9831,.7957,.8079;-2.9623,.6174,-.3336;-1.6697,-1.3039,.1623;-2.0996,-1.8486,-.5043;2.0107,-.0846,1.9979;1.1269,1.3046,.6652;1.1864,-1.9895,1.3606;1.9344,-.8984,-1.3232;1.1518,-.5726,-1.7792;.864,2.5748,-2.0591;1.4547,2.3754,-1.3266;1.574,-1.5436,-.6736;.1781,1.9052,-1.9729;2.0691,1.1386,.5381;2.0838,.4411,-.1532;1.7762,-.772,2.6456;.9075,-.4987,2.9559;.8417,-2.4952,.5997;-.0602,-2.1434,.4737; 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 658.9639988701 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 2.268e-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:-1.6679,.0889,-.1987;-.9978,.3173,-1.4352;-.9831,.7957,.8079;-2.9623,.6174,-.3336;-1.6697,-1.3039,.1623;-2.0996,-1.8486,-.5043;2.0107,-.0846,1.9979;1.1269,1.3046,.6652;1.1864,-1.9895,1.3606;1.9344,-.8984,-1.3232;1.1518,-.5726,-1.7792;.864,2.5748,-2.0591;1.4547,2.3754,-1.3266;1.574,-1.5436,-.6736;.1781,1.9052,-1.9729;2.0691,1.1386,.5381;2.0838,.4411,-.1532;1.7762,-.772,2.6456;.9075,-.4987,2.9559;.8417,-2.4952,.5997;-.0602,-2.1434,.4737; 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 1516 GEPOL Volume 1045.1933 GEPOL Surface-area 763.5646 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.2s -781.27218178 658.96399887 -1440.23618065 -2410.53676656 970.30058591 -0.11609998 -1557.81855863 776.54637685 2.00608567 46.000079465137 46.000079465137 92.000158930275 -49.190483020417 -4.177706732476 -53.368189752893 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 -681.3452 -681.3016 -681.0810 -530.0981 -530.0799 -529.9643 -529.7886 -529.7626 -529.7080 -191.5489 -35.1792 -33.9336 -33.7993 -30.3349 -29.9969 -29.9098 -29.7677 -29.5829 -29.3595 -16.9374 -15.8276 -15.7665 -15.7355 -15.6191 -15.5720 -15.4415 -14.7776 -14.6352 -13.0505 -12.8144 -12.5120 -12.3772 -12.3519 -12.1988 -12.1716 -11.9419 -11.6520 -11.5708 -11.1417 -10.6802 -10.0205 -9.9276 -9.8797 -9.7848 -9.7295 -9.5759 2.9053 4.2716 4.6025 5.3489 6.0934 6.5362 6.9997 7.4650 7.7540 8.4873 8.7601 8.9645 9.3255 9.6989 10.3614 12.9803 13.4988 13.9369 15.3440 22.4084 23.3585 23.8145 23.9411 24.2251 25.0360 25.4886 25.8363 25.9627 26.2341 26.7795 27.0081 27.4488 27.6434 27.9121 28.1343 28.5883 29.1888 29.8968 29.9728 30.3798 31.0476 31.4394 31.7508 31.8664 32.1254 32.5336 32.8880 33.1603 33.4364 33.8330 33.9313 34.8518 34.9367 35.3956 35.6571 36.5027 36.8037 37.3861 37.8691 39.4688 39.5804 40.1288 41.0359 42.1025 42.8067 45.0809 46.6635 46.8105 47.3457 48.0421 48.1361 48.2832 48.4496 48.5761 48.7603 48.8197 48.9798 49.0517 49.1780 49.2336 49.3779 49.4324 49.5668 49.6414 49.7575 49.9717 50.1565 51.2004 51.3224 52.6828 53.3927 53.7966 54.2834 55.1110 55.4433 57.2479 63.6157 65.7400 66.8201 67.0166 67.1967 68.0313 68.2353 69.1740 70.1477 72.0268 73.2509 73.5998 73.7859 74.4531 74.7002 75.2944 84.2320 87.1919 89.1590 89.4640 270.8924 687.5991 690.9419 692.6090 693.1049 694.9192 696.3501 890.1040 891.0494 898.5454 -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 0.669812 -0.429988 -0.419481 -0.415931 -0.755636 0.468184 0.449777 0.453256 0.443899 -0.921215 0.451027 -0.933986 0.434529 0.452928 0.447053 -0.917630 0.451540 -0.902660 0.457785 -0.944047 0.460782 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 4.3302 9.4300 9.4195 9.4159 8.7556 0.5318 0.5502 0.5467 0.5561 8.9212 0.5490 8.9340 0.5655 0.5471 0.5529 8.9176 0.5485 8.9027 0.5422 8.9440 0.5392 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 0.6698 -0.4300 -0.4195 -0.4159 -0.7556 0.4682 0.4498 0.4533 0.4439 -0.9212 0.4510 -0.9340 0.4345 0.4529 0.4471 -0.9176 0.4515 -0.9027 0.4578 -0.9440 0.4608 3.7054 0.9753 0.9758 0.9772 1.8743 0.7585 0.8216 0.8005 0.8287 1.6191 0.7961 1.5394 0.8190 0.8249 0.8115 1.6337 0.8257 1.6338 0.7762 1.5992 0.8096 3.7054 0.9753 0.9758 0.9772 1.8743 0.7585 0.8216 0.8005 0.8287 1.6191 0.7961 1.5394 0.8190 0.8249 0.8115 1.6337 0.8257 1.6338 0.7762 1.5992 0.8096 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.8381 0.8860 0.9458 0.9664 0.7500 0.1205 0.1262 0.6945 0.7413 0.1359 0.6937 0.7589 0.6588 0.1568 0.7635 0.7470 0.1665 0.6658 0.7744 0.6848 0 1 0 2 0 3 0 4 4 5 4 20 6 15 6 17 7 15 8 17 8 19 9 10 9 13 9 16 11 12 11 14 13 19 15 16 17 18 19 20 -0.008159115 -781.208727860461 15.21866 -15.88280 -0.66414 -4.30737 3.51963 -0.78773 2.43408 -1.94615 0.48793 1.14003 2.89774 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:-1.668,.0896,-.1946;-.9877,.3137,-1.4247;-.9868,.7976,.8162;-2.9595,.6217,-.3412;-1.6783,-1.3005,.1732;-2.1045,-1.8486,-.4931;1.9883,-.0843,1.9804;1.1274,1.2974,.657;1.1786,-1.983,1.3555;1.9524,-.901,-1.3244;1.1738,-.5699,-1.7835;.8479,2.5777,-2.0699;1.4474,2.3924,-1.3413;1.5836,-1.5429,-.6758;.1719,1.8993,-1.9723;2.0723,1.1251,.5553;2.1008,.4334,-.1412;1.7715,-.7754,2.6333;.9148,-.5025,2.9776;.8376,-2.4911,.5935;-.0646,-2.1399,.4672; 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 658.9571143167 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 2.270e-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:-1.668,.0896,-.1946;-.9877,.3137,-1.4247;-.9868,.7976,.8162;-2.9595,.6217,-.3412;-1.6783,-1.3005,.1732;-2.1045,-1.8486,-.4931;1.9883,-.0843,1.9804;1.1274,1.2974,.657;1.1786,-1.983,1.3555;1.9524,-.901,-1.3244;1.1738,-.5699,-1.7835;.8479,2.5777,-2.0699;1.4474,2.3924,-1.3413;1.5836,-1.5429,-.6758;.1719,1.8993,-1.9723;2.0723,1.1251,.5553;2.1008,.4334,-.1412;1.7715,-.7754,2.6333;.9148,-.5025,2.9776;.8376,-2.4911,.5935;-.0646,-2.1399,.4672; 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 1518 GEPOL Volume 1044.8644 GEPOL Surface-area 763.7941 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.1s -781.27223023 658.95711432 -1440.22934454 -2410.54485003 970.31550549 -0.11640025 -1557.81891472 776.54668450 2.00608533 46.000069122128 46.000069122128 92.000138244256 -49.190541239636 -4.177831982367 -53.368373222003 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 -681.3538 -681.2880 -681.0814 -530.1012 -530.0842 -529.9679 -529.7775 -529.7770 -529.7092 -191.5470 -35.1776 -33.9259 -33.8034 -30.3360 -29.9727 -29.9101 -29.7809 -29.5835 -29.3536 -16.9397 -15.8315 -15.7742 -15.7360 -15.6014 -15.5633 -15.4460 -14.7767 -14.6314 -13.0520 -12.8189 -12.5217 -12.3704 -12.3348 -12.2046 -12.1699 -11.9438 -11.6485 -11.5697 -11.1417 -10.6837 -10.0111 -9.9292 -9.8770 -9.7933 -9.7244 -9.5767 2.9000 4.2743 4.6022 5.3299 6.0820 6.5197 7.0068 7.5255 7.7482 8.4845 8.7771 8.9765 9.3409 9.7097 10.3542 12.9622 13.5271 13.9404 15.3476 22.3962 23.3335 23.8007 23.9246 24.2525 25.0339 25.4724 25.8269 25.9360 26.2275 26.7920 27.0020 27.4383 27.6253 27.8954 28.0609 28.6026 29.2193 29.9106 29.9897 30.3956 31.0725 31.4301 31.7534 31.9850 32.1381 32.5344 32.9312 33.1454 33.4495 33.8110 33.9218 34.8410 34.9328 35.3603 35.6244 36.4891 36.8038 37.3744 37.8746 39.5001 39.6129 40.1083 40.9750 41.9987 42.7263 45.0837 46.7003 46.7901 47.3606 48.0316 48.1615 48.2941 48.4433 48.5659 48.7478 48.8225 48.9933 49.0530 49.1739 49.2373 49.3672 49.4371 49.5809 49.6356 49.7652 49.9750 50.1636 51.1926 51.2727 52.6581 53.4067 53.7898 54.2941 55.0657 55.4884 57.2242 63.6541 65.7198 66.8398 67.1257 67.2594 67.9943 68.2955 69.1510 70.2417 72.0424 73.3590 73.6430 73.8256 74.4428 74.6537 75.2743 84.2354 87.1860 89.1292 89.4978 270.8885 687.6050 690.8989 692.8088 693.0977 694.9140 696.3879 890.1098 891.0471 898.5400 -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 0.669444 -0.428987 -0.421163 -0.415762 -0.754902 0.468242 0.450532 0.453894 0.443898 -0.921198 0.450753 -0.933231 0.435420 0.452837 0.447651 -0.917035 0.451769 -0.905385 0.457526 -0.944811 0.460509 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 4.3306 9.4290 9.4212 9.4158 8.7549 0.5318 0.5495 0.5461 0.5561 8.9212 0.5492 8.9332 0.5646 0.5472 0.5523 8.9170 0.5482 8.9054 0.5425 8.9448 0.5395 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 0.6694 -0.4290 -0.4212 -0.4158 -0.7549 0.4682 0.4505 0.4539 0.4439 -0.9212 0.4508 -0.9332 0.4354 0.4528 0.4477 -0.9170 0.4518 -0.9054 0.4575 -0.9448 0.4605 3.7059 0.9768 0.9734 0.9774 1.8751 0.7584 0.8219 0.7999 0.8290 1.6188 0.7960 1.5403 0.8164 0.8250 0.8112 1.6347 0.8253 1.6310 0.7764 1.5984 0.8099 3.7059 0.9768 0.9734 0.9774 1.8751 0.7584 0.8219 0.7999 0.8290 1.6188 0.7960 1.5403 0.8164 0.8250 0.8112 1.6347 0.8253 1.6310 0.7764 1.5984 0.8099 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.8395 0.8837 0.9461 0.9675 0.7498 0.1206 0.1326 0.6881 0.7405 0.1381 0.6918 0.7599 0.6589 0.1561 0.7662 0.7458 0.1665 0.6665 0.7748 0.6852 0 1 0 2 0 3 0 4 4 5 4 20 6 15 6 17 7 15 8 17 8 19 9 10 9 13 9 16 11 12 11 14 13 19 15 16 17 18 19 20 -0.008153044 -781.208785203864 15.21374 -15.86303 -0.64928 -4.30141 3.54828 -0.75313 2.40032 -1.93566 0.46467 1.09759 2.78984 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:-1.6672,.0908,-.1904;-.9806,.3124,-1.4177;-.9897,.7998,.8226;-2.9572,.6254,-.3414;-1.6823,-1.2993,.1777;-2.1085,-1.847,-.4888;1.9817,-.0844,1.9786;1.1289,1.2982,.6555;1.1753,-1.9793,1.3529;1.9648,-.9023,-1.3249;1.1899,-.5694,-1.7892;.8367,2.5769,-2.08;1.4439,2.4014,-1.355;1.5907,-1.5442,-.6786;.1653,1.8948,-1.9721;2.073,1.1151,.5682;2.1041,.4311,-.1366;1.7677,-.7792,2.6303;.9142,-.5079,2.9818;.8352,-2.4874,.5904;-.0671,-2.1368,.4637; 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 658.8885744643 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 2.273e-02 Time for diagonalization 0.018 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 0.033 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:-1.6672,.0908,-.1904;-.9806,.3124,-1.4177;-.9897,.7998,.8226;-2.9572,.6254,-.3414;-1.6823,-1.2993,.1777;-2.1085,-1.847,-.4888;1.9817,-.0844,1.9786;1.1289,1.2982,.6555;1.1753,-1.9793,1.3529;1.9648,-.9023,-1.3249;1.1899,-.5694,-1.7892;.8367,2.5769,-2.08;1.4439,2.4014,-1.355;1.5907,-1.5442,-.6786;.1653,1.8948,-1.9721;2.073,1.1151,.5682;2.1041,.4311,-.1366;1.7677,-.7792,2.6303;.9142,-.5079,2.9818;.8352,-2.4874,.5904;-.0671,-2.1368,.4637; 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 1044.6361 GEPOL Surface-area 764.3493 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.2s -781.27220581 658.88857446 -1440.16078027 -2410.42602162 970.26524134 -0.11651276 -1557.81568353 776.54347772 2.00608946 46.000064892843 46.000064892843 92.000129785686 -49.190347439923 -4.177866045912 -53.368213485835 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 -681.3596 -681.2820 -681.0807 -530.1050 -530.0642 -529.9711 -529.7854 -529.7651 -529.7095 -191.5493 -35.1765 -33.9237 -33.8036 -30.3337 -29.9594 -29.9057 -29.7826 -29.5813 -29.3481 -16.9401 -15.8311 -15.7747 -15.7316 -15.5970 -15.5610 -15.4465 -14.7765 -14.6298 -13.0500 -12.8201 -12.5278 -12.3659 -12.3277 -12.2028 -12.1660 -11.9392 -11.6497 -11.5668 -11.1417 -10.6822 -10.0062 -9.9273 -9.8698 -9.7962 -9.7185 -9.5750 2.8965 4.2768 4.6030 5.3135 6.0872 6.5066 7.0132 7.5457 7.7468 8.4855 8.7839 8.9806 9.3533 9.7126 10.3491 12.9605 13.5255 13.9350 15.3439 22.3865 23.3273 23.7993 23.9179 24.2620 25.0338 25.4511 25.8172 25.9272 26.2239 26.7937 26.9981 27.4293 27.6080 27.8815 28.0271 28.6029 29.2399 29.9048 29.9930 30.3908 31.0887 31.4270 31.7584 32.0291 32.1462 32.5371 32.9546 33.1419 33.4461 33.8053 33.9298 34.8261 34.9336 35.3446 35.6276 36.4838 36.8013 37.3840 37.8632 39.4811 39.6295 40.0803 40.9189 41.8971 42.6497 45.0893 46.6940 46.7968 47.3738 48.0308 48.1737 48.3026 48.4466 48.5642 48.7424 48.8261 48.9917 49.0529 49.1724 49.2442 49.3651 49.4370 49.5779 49.6230 49.7420 49.9850 50.1673 51.1884 51.2371 52.6422 53.3962 53.7865 54.3175 55.0519 55.5118 57.2143 63.6531 65.7144 66.8437 67.1413 67.2881 67.9605 68.3613 69.1431 70.3052 72.0362 73.3968 73.6615 73.8517 74.4385 74.6303 75.2853 84.2321 87.1764 89.1351 89.4693 270.8727 687.6125 690.8695 692.8755 693.0970 694.9198 696.4138 890.1062 891.0451 898.5358 -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 0.669606 -0.428947 -0.421454 -0.415843 -0.754980 0.468335 0.451054 0.454191 0.443829 -0.921008 0.450683 -0.932976 0.436221 0.452856 0.448064 -0.916879 0.451778 -0.906764 0.457191 -0.945422 0.460466 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 4.3304 9.4289 9.4215 9.4158 8.7550 0.5317 0.5489 0.5458 0.5562 8.9210 0.5493 8.9330 0.5638 0.5471 0.5519 8.9169 0.5482 8.9068 0.5428 8.9454 0.5395 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 0.6696 -0.4289 -0.4215 -0.4158 -0.7550 0.4683 0.4511 0.4542 0.4438 -0.9210 0.4507 -0.9330 0.4362 0.4529 0.4481 -0.9169 0.4518 -0.9068 0.4572 -0.9454 0.4605 3.7058 0.9770 0.9729 0.9773 1.8750 0.7583 0.8219 0.7995 0.8293 1.6188 0.7958 1.5407 0.8144 0.8249 0.8112 1.6347 0.8252 1.6297 0.7766 1.5977 0.8100 3.7058 0.9770 0.9729 0.9773 1.8750 0.7583 0.8219 0.7995 0.8293 1.6188 0.7958 1.5407 0.8144 0.8249 0.8112 1.6347 0.8252 1.6297 0.7766 1.5977 0.8100 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.8393 0.8839 0.9461 0.9673 0.7497 0.1207 0.1359 0.6849 0.7407 0.1394 0.6908 0.7605 0.6589 0.1559 0.7680 0.7447 0.1663 0.6667 0.7751 0.6851 0 1 0 2 0 3 0 4 4 5 4 20 6 15 6 17 7 15 8 17 8 19 9 10 9 13 9 16 11 12 11 14 13 19 15 16 17 18 19 20 -0.008146454 -781.208821616419 15.20779 -15.84684 -0.63905 -4.29926 3.57593 -0.72333 2.35631 -1.91861 0.43771 1.05980 2.69379 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:-1.6579,.1051,-.14;-.8943,.2973,-1.3299;-1.023,.8191,.9028;-2.9291,.6714,-.3489;-1.7328,-1.2836,.2324;-2.1569,-1.827,-.4386;1.8874,-.0862,1.9468;1.1459,1.3072,.6298;1.1335,-1.9373,1.3208;2.1135,-.9161,-1.3266;1.3861,-.5598,-1.8588;.6999,2.5654,-2.2009;1.4025,2.5133,-1.5225;1.6682,-1.5537,-.7093;.0903,1.8352,-1.964;2.0825,.9987,.7182;2.1531,.4016,-.0762;1.7233,-.8263,2.5884;.916,-.5699,3.0546;.8069,-2.4447,.5499;-.0963,-2.1005,.4178; 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 657.7276109767 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 2.326e-02 Time for diagonalization 0.005 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.012 sec Total time needed 0.017 sec -1 1 pbeh-3c DEFGRID2 loosescf smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 cpcm smd true smdsolvent "WATER" 163.80260959999998 AuxInfo=1/0/N:1,2,3,4,5;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:-1.6579,.1051,-.14;-.8943,.2973,-1.3299;-1.023,.8191,.9028;-2.9291,.6714,-.3489;-1.7328,-1.2836,.2324;-2.1569,-1.827,-.4386;1.8874,-.0862,1.9468;1.1459,1.3072,.6298;1.1335,-1.9373,1.3208;2.1135,-.9161,-1.3266;1.3861,-.5598,-1.8588;.6999,2.5654,-2.2009;1.4025,2.5133,-1.5225;1.6682,-1.5537,-.7093;.0903,1.8352,-1.964;2.0825,.9987,.7182;2.1531,.4016,-.0762;1.7233,-.8263,2.5884;.916,-.5699,3.0546;.8069,-2.4447,.5499;-.0963,-2.1005,.4178; 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 1044.7260 GEPOL Surface-area 774.1243 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.1s -781.26913232 657.72761098 -1438.99674330 -2408.41357436 969.41683107 -0.11981431 -1557.64451598 776.37538366 2.00630333 45.999987618779 45.999987618779 91.999975237557 -49.170184179898 -4.177579278601 -53.347763458499 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 -681.4156 -681.2428 -681.0785 -530.3160 -530.0152 -529.8514 -529.8428 -529.7207 -529.6617 -191.5942 -35.1525 -33.9170 -33.7843 -30.2774 -29.8406 -29.7422 -29.5872 -29.5074 -29.2376 -16.9452 -15.7953 -15.7098 -15.5825 -15.4896 -15.4355 -15.3727 -14.7437 -14.5917 -13.0354 -12.8670 -12.6141 -12.3303 -12.3087 -12.1380 -12.0673 -11.8246 -11.6606 -11.5395 -11.1423 -10.6712 -9.9618 -9.9114 -9.7584 -9.7240 -9.6498 -9.5569 2.7845 4.2615 4.6088 5.0916 6.0022 6.2829 7.0045 7.6275 7.7345 8.3919 8.8211 8.9470 9.6604 9.8095 10.2897 12.9014 13.4868 13.8193 15.2665 22.1899 23.1972 23.7361 23.7967 24.1803 24.9483 25.1943 25.5739 25.8811 26.1995 26.6963 26.8840 27.2960 27.4144 27.7736 27.9138 28.6922 29.4824 29.7444 29.9437 30.4020 30.9467 31.5940 31.8500 32.0639 32.3925 32.5806 33.0259 33.3658 33.4484 33.6769 33.9859 34.4212 34.8582 35.2708 35.6665 36.4389 36.7747 37.4235 37.7213 38.9529 39.4250 39.7896 40.4536 40.8282 41.5694 45.1044 46.4173 46.8647 47.5012 47.9662 48.2953 48.4740 48.5040 48.6201 48.6724 48.8778 48.9858 49.0185 49.2119 49.2850 49.3302 49.4007 49.4678 49.6023 49.6388 50.0993 50.2750 50.9280 51.1628 52.5593 53.0487 53.9249 54.5572 54.8792 55.7501 57.0716 63.5599 65.6041 66.7424 67.0132 67.0841 67.5953 68.4532 69.4316 71.0041 71.8404 72.4991 73.4651 74.0205 74.1160 75.5588 76.0507 84.1212 86.9938 89.0477 89.1770 270.6178 687.5311 690.5717 693.0323 693.6375 695.0644 696.9792 890.0078 891.0045 898.4450 -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 0.674676 -0.430186 -0.425346 -0.417598 -0.756208 0.469153 0.459109 0.458628 0.443432 -0.918057 0.450466 -0.934772 0.444272 0.452331 0.451226 -0.909634 0.452453 -0.923253 0.452247 -0.952916 0.459978 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 4.3253 9.4302 9.4253 9.4176 8.7562 0.5308 0.5409 0.5414 0.5566 8.9181 0.5495 8.9348 0.5557 0.5477 0.5488 8.9096 0.5475 8.9233 0.5478 8.9529 0.5400 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 0.6747 -0.4302 -0.4253 -0.4176 -0.7562 0.4692 0.4591 0.4586 0.4434 -0.9181 0.4505 -0.9348 0.4443 0.4523 0.4512 -0.9096 0.4525 -0.9233 0.4522 -0.9529 0.4600 3.7002 0.9777 0.9670 0.9757 1.8732 0.7579 0.8153 0.7924 0.8327 1.6207 0.7924 1.5389 0.7956 0.8243 0.8111 1.6445 0.8217 1.6121 0.7808 1.5881 0.8110 3.7002 0.9777 0.9670 0.9757 1.8732 0.7579 0.8153 0.7924 0.8327 1.6207 0.7924 1.5389 0.7956 0.8243 0.8111 1.6445 0.8217 1.6121 0.7808 1.5881 0.8110 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.8332 0.8859 0.9443 0.9652 0.7488 0.1218 0.1708 0.6432 0.7421 0.1554 0.6776 0.7667 0.6601 0.1536 0.7801 0.7314 0.1641 0.6672 0.7792 0.6853 0 1 0 2 0 3 0 4 4 5 4 20 6 15 6 17 7 15 8 17 8 19 9 10 9 13 9 16 11 12 11 14 13 19 15 16 17 18 19 20 -0.008062973 -781.205932428911 15.13417 -15.61918 -0.48500 -4.26041 3.88991 -0.37050 1.83809 -1.67856 0.15953 0.63083 1.60344 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:-1.665,.0934,-.1821;-.9687,.3117,-1.4054;-.9937,.8013,.8349;-2.9524,.6331,-.3389;-1.6881,-1.298,.1827;-2.1163,-1.8423,-.4852;1.9725,-.087,1.977;1.1313,1.2987,.6596;1.1715,-1.9735,1.3484;1.9848,-.9029,-1.323;1.2184,-.5685,-1.8009;.8199,2.5722,-2.0958;1.4375,2.4086,-1.3775;1.5998,-1.5455,-.6829;.154,1.8872,-1.974;2.0717,1.1092,.5793;2.1061,.4267,-.1265;1.7621,-.7857,2.6286;.9112,-.5173,2.9863;.832,-2.4813,.5856;-.0701,-2.1312,.4566; 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 658.8496058551 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 2.277e-02 Time for diagonalization 0.013 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.014 sec Total time needed 0.027 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:-1.665,.0934,-.1821;-.9687,.3117,-1.4054;-.9937,.8013,.8349;-2.9524,.6331,-.3389;-1.6881,-1.298,.1827;-2.1163,-1.8423,-.4852;1.9725,-.087,1.977;1.1313,1.2987,.6596;1.1715,-1.9735,1.3484;1.9848,-.9029,-1.323;1.2184,-.5685,-1.8009;.8199,2.5722,-2.0958;1.4375,2.4086,-1.3775;1.5998,-1.5455,-.6829;.154,1.8872,-1.974;2.0717,1.1092,.5793;2.1061,.4267,-.1265;1.7621,-.7857,2.6286;.9112,-.5173,2.9863;.832,-2.4813,.5856;-.0701,-2.1312,.4566; 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 1044.1251 GEPOL Surface-area 765.1521 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.1s -781.27212342 658.84960586 -1440.12172928 -2410.35986692 970.23813765 -0.11666825 -1557.81319678 776.54107336 2.00609247 46.000063465948 46.000063465948 92.000126931896 -49.190722444515 -4.177933421724 -53.368655866239 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 -681.3691 -681.2792 -681.0796 -530.0911 -530.0402 -529.9575 -529.7591 -529.7590 -529.7105 -191.5524 -35.1765 -33.9254 -33.8028 -30.3338 -29.9442 -29.9045 -29.7811 -29.5794 -29.3415 -16.9409 -15.8355 -15.7840 -15.7346 -15.5965 -15.5644 -15.4462 -14.7770 -14.6306 -13.0450 -12.8156 -12.5314 -12.3606 -12.3221 -12.1974 -12.1592 -11.9244 -11.6535 -11.5640 -11.1424 -10.6787 -9.9990 -9.9212 -9.8641 -9.7893 -9.7119 -9.5737 2.8990 4.2806 4.6091 5.2978 6.1015 6.5055 7.0224 7.5512 7.7467 8.4990 8.7823 8.9964 9.3670 9.7280 10.3475 12.9641 13.5134 13.9239 15.3391 22.3950 23.3258 23.7985 23.9200 24.2787 25.0371 25.4324 25.8052 25.9224 26.2252 26.8039 26.9976 27.4185 27.5850 27.8616 27.9997 28.5880 29.2546 29.9003 29.9979 30.3953 31.1166 31.4289 31.7681 32.0539 32.1644 32.5410 32.9768 33.1430 33.4394 33.8066 33.9392 34.8113 34.9507 35.3363 35.6488 36.4832 36.7931 37.4042 37.8423 39.4265 39.6352 40.0255 40.8212 41.7989 42.5916 45.1028 46.6638 46.8189 47.3954 48.0368 48.1914 48.3158 48.4555 48.5653 48.7356 48.8248 48.9954 49.0479 49.1718 49.2568 49.3659 49.4328 49.5695 49.6127 49.7142 49.9959 50.1723 51.1873 51.2008 52.6267 53.3873 53.8179 54.3644 55.0397 55.5402 57.2092 63.6345 65.7172 66.8853 67.1693 67.3517 67.9275 68.4123 69.1768 70.3918 72.0178 73.4473 73.6924 73.9255 74.4768 74.5865 75.3236 84.2271 87.1594 89.1605 89.4112 270.8492 687.6287 690.8916 692.9341 693.1063 694.9358 696.4448 890.0978 891.0481 898.5334 -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 0.669836 -0.429473 -0.420933 -0.416030 -0.755437 0.468478 0.451268 0.454523 0.443838 -0.920406 0.450525 -0.933053 0.437013 0.452916 0.448438 -0.916912 0.451694 -0.907520 0.457035 -0.946427 0.460628 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 4.3302 9.4295 9.4209 9.4160 8.7554 0.5315 0.5487 0.5455 0.5562 8.9204 0.5495 8.9331 0.5630 0.5471 0.5516 8.9169 0.5483 8.9075 0.5430 8.9464 0.5394 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 0.6698 -0.4295 -0.4209 -0.4160 -0.7554 0.4685 0.4513 0.4545 0.4438 -0.9204 0.4505 -0.9331 0.4370 0.4529 0.4484 -0.9169 0.4517 -0.9075 0.4570 -0.9464 0.4606 3.7056 0.9766 0.9736 0.9771 1.8745 0.7583 0.8220 0.7990 0.8297 1.6193 0.7954 1.5408 0.8124 0.8246 0.8114 1.6340 0.8254 1.6292 0.7768 1.5964 0.8100 3.7056 0.9766 0.9736 0.9771 1.8745 0.7583 0.8220 0.7990 0.8297 1.6193 0.7954 1.5408 0.8124 0.8246 0.8114 1.6340 0.8254 1.6292 0.7768 1.5964 0.8100 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.8384 0.8854 0.9459 0.9664 0.7496 0.1211 0.1385 0.6823 0.7411 0.1410 0.6895 0.7617 0.6589 0.1559 0.7699 0.7431 0.1661 0.6669 0.7752 0.6847 0 1 0 2 0 3 0 4 4 5 4 20 6 15 6 17 7 15 8 17 8 19 9 10 9 13 9 16 11 12 11 14 13 19 15 16 17 18 19 20 -0.008138179 -781.208839763126 15.18961 -15.81718 -0.62758 -4.31079 3.60865 -0.70213 2.27594 -1.86450 0.41143 1.02768 2.61215 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:-1.6642,.0944,-.177;-.964,.3126,-1.3985;-.9946,.7995,.8425;-2.9501,.6368,-.3362;-1.6909,-1.2978,.1848;-2.1208,-1.8393,-.4844;1.9701,-.088,1.9807;1.1315,1.3063,.6545;1.1688,-1.9734,1.3464;1.9954,-.9018,-1.3216;1.2334,-.5694,-1.8076;.8127,2.5669,-2.1049;1.4347,2.411,-1.3889;1.6056,-1.5437,-.6837;.148,1.8827,-1.9729;2.0713,1.1042,.5873;2.1074,.4271,-.124;1.7579,-.7909,2.6272;.9088,-.5211,2.9887;.8302,-2.4783,.5811;-.0724,-2.1291,.4532; 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 658.8785279946 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 2.279e-02 Time for diagonalization 0.005 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.015 sec Total time needed 0.021 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:-1.6642,.0944,-.177;-.964,.3126,-1.3985;-.9946,.7995,.8425;-2.9501,.6368,-.3362;-1.6909,-1.2978,.1848;-2.1208,-1.8393,-.4844;1.9701,-.088,1.9807;1.1315,1.3063,.6545;1.1688,-1.9734,1.3464;1.9954,-.9018,-1.3216;1.2334,-.5694,-1.8076;.8127,2.5669,-2.1049;1.4347,2.411,-1.3889;1.6056,-1.5437,-.6837;.148,1.8827,-1.9729;2.0713,1.1042,.5873;2.1074,.4271,-.124;1.7579,-.7909,2.6272;.9088,-.5211,2.9887;.8302,-2.4783,.5811;-.0724,-2.1291,.4532; 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 1516 GEPOL Volume 1043.8750 GEPOL Surface-area 765.5575 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.2s -781.27210737 658.87852799 -1440.15063537 -2410.45028002 970.29964466 -0.11669590 -1557.81711849 776.54501112 2.00608734 46.000064429695 46.000064429695 92.000128859391 -49.191112517414 -4.178000869475 -53.369113386888 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 -681.3590 -681.2823 -681.0790 -530.0930 -530.0482 -529.9712 -529.7829 -529.7472 -529.7100 -191.5524 -35.1757 -33.9249 -33.8021 -30.3302 -29.9446 -29.8984 -29.7876 -29.5782 -29.3374 -16.9404 -15.8392 -15.7838 -15.7276 -15.6002 -15.5643 -15.4476 -14.7753 -14.6306 -13.0436 -12.8161 -12.5387 -12.3607 -12.3226 -12.1899 -12.1551 -11.9266 -11.6536 -11.5624 -11.1415 -10.6767 -9.9991 -9.9229 -9.8593 -9.7969 -9.7084 -9.5715 2.8977 4.2813 4.6100 5.2822 6.1065 6.4983 7.0227 7.5577 7.7447 8.5059 8.7837 8.9974 9.3790 9.7346 10.3476 12.9639 13.5135 13.9179 15.3405 22.3930 23.3200 23.7958 23.9157 24.2788 25.0354 25.4158 25.7983 25.9203 26.2169 26.7940 26.9899 27.4060 27.5697 27.8494 27.9911 28.5888 29.2698 29.8864 29.9974 30.3846 31.1336 31.4271 31.7729 32.0546 32.1770 32.5416 32.9935 33.1420 33.4417 33.7981 33.9487 34.8017 34.9498 35.3387 35.6541 36.4851 36.7924 37.4054 37.8397 39.3940 39.6372 39.9803 40.7638 41.7180 42.5107 45.1104 46.6545 46.8195 47.3962 48.0416 48.1938 48.3171 48.4550 48.5625 48.7343 48.8230 48.9881 49.0428 49.1664 49.2589 49.3666 49.4254 49.5672 49.6071 49.7070 50.0056 50.1794 51.1679 51.1845 52.6288 53.3836 53.8264 54.3891 55.0452 55.5489 57.2088 63.6284 65.7216 66.8952 67.1901 67.3311 67.9282 68.4428 69.1803 70.4356 72.0098 73.4612 73.7029 73.9601 74.4620 74.5985 75.3390 84.2247 87.1549 89.1647 89.3979 270.8422 687.6186 690.8789 692.9374 693.1052 694.9379 696.4628 890.1030 891.0533 898.5392 -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 0.669618 -0.429572 -0.420747 -0.416043 -0.755564 0.468481 0.451682 0.454754 0.443919 -0.920417 0.450567 -0.933377 0.437465 0.453143 0.448786 -0.917187 0.451722 -0.908071 0.456970 -0.946805 0.460677 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 4.3304 9.4296 9.4207 9.4160 8.7556 0.5315 0.5483 0.5452 0.5561 8.9204 0.5494 8.9334 0.5625 0.5469 0.5512 8.9172 0.5483 8.9081 0.5430 8.9468 0.5393 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 0.6696 -0.4296 -0.4207 -0.4160 -0.7556 0.4685 0.4517 0.4548 0.4439 -0.9204 0.4506 -0.9334 0.4375 0.4531 0.4488 -0.9172 0.4517 -0.9081 0.4570 -0.9468 0.4607 3.7060 0.9765 0.9738 0.9771 1.8743 0.7583 0.8216 0.7986 0.8296 1.6192 0.7950 1.5406 0.8113 0.8244 0.8114 1.6333 0.8253 1.6288 0.7768 1.5960 0.8100 3.7060 0.9765 0.9738 0.9771 1.8743 0.7583 0.8216 0.7986 0.8296 1.6192 0.7950 1.5406 0.8113 0.8244 0.8114 1.6333 0.8253 1.6288 0.7768 1.5960 0.8100 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.8381 0.8862 0.9459 0.9661 0.7496 0.1213 0.1392 0.6814 0.7414 0.1414 0.6890 0.7622 0.6587 0.1558 0.7706 0.7422 0.1660 0.6669 0.7752 0.6846 0 1 0 2 0 3 0 4 4 5 4 20 6 15 6 17 7 15 8 17 8 19 9 10 9 13 9 16 11 12 11 14 13 19 15 16 17 18 19 20 -0.008133002 -781.208858844130 15.18147 -15.80294 -0.62147 -4.30338 3.62750 -0.67588 2.22628 -1.82991 0.39637 1.00007 2.54198 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:-1.6642,.0944,-.177;-.964,.3126,-1.3985;-.9946,.7995,.8425;-2.9501,.6368,-.3362;-1.6909,-1.2978,.1848;-2.1208,-1.8393,-.4844;1.9701,-.088,1.9807;1.1315,1.3063,.6545;1.1688,-1.9734,1.3464;1.9954,-.9018,-1.3216;1.2334,-.5694,-1.8076;.8127,2.5669,-2.1049;1.4347,2.411,-1.3889;1.6056,-1.5437,-.6837;.148,1.8827,-1.9729;2.0713,1.1042,.5873;2.1074,.4271,-.124;1.7579,-.7909,2.6272;.9088,-.5211,2.9887;.8302,-2.4783,.5811;-.0724,-2.1291,.4532; 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 658.8785279946 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 2.279e-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 0.020 sec Total time needed 0.028 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:-1.6642,.0944,-.177;-.964,.3126,-1.3985;-.9946,.7995,.8425;-2.9501,.6368,-.3362;-1.6909,-1.2978,.1848;-2.1208,-1.8393,-.4844;1.9701,-.088,1.9807;1.1315,1.3063,.6545;1.1688,-1.9734,1.3464;1.9954,-.9018,-1.3216;1.2334,-.5694,-1.8076;.8127,2.5669,-2.1049;1.4347,2.411,-1.3889;1.6056,-1.5437,-.6837;.148,1.8827,-1.9729;2.0713,1.1042,.5873;2.1074,.4271,-.124;1.7579,-.7909,2.6272;.9088,-.5211,2.9887;.8302,-2.4783,.5811;-.0724,-2.1291,.4532; 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 1516 GEPOL Volume 1043.8750 GEPOL Surface-area 765.5575 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.2s -781.27209790 658.87852799 -1440.15062590 -2410.44971163 970.29908573 -0.11669493 -1557.81644500 776.54434710 2.00608819 46.000064429769 46.000064429769 92.000128859538 -49.191093860890 -4.177999720585 -53.369093581475 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 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