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:-1.5946,.0554,-.3707;-.7155,-.4645,-1.3754;-2.2297,1.1694,-.9411;-2.5502,-.9287,-.1015;-.9051,.3771,.8474;-.3347,1.1627,.7721;.8692,-2.303,.7981;1.0264,2.3634,-.3628;-.3027,-.954,1.8266;2.9158,-.2114,.2511;2.3999,-1.0413,.1251;1.7433,1.3464,-1.6591;2.2374,.7785,-1.0253;2.4846,.2156,1.0113;.9529,.831,-1.8567;.5705,2.7878,.3926;-.2231,3.1573,.0044;1.3213,-2.4141,-.0672;.714,-2.0053,-.6952;-.0011,-1.7854,2.2572;-.7871,-2.3437,2.2664; 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 663.0030137015 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 2.131e-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 0.014 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:-1.5946,.0554,-.3707;-.7155,-.4645,-1.3754;-2.2297,1.1694,-.9411;-2.5502,-.9287,-.1015;-.9051,.3771,.8474;-.3347,1.1627,.7721;.8692,-2.303,.7981;1.0264,2.3634,-.3628;-.3027,-.954,1.8266;2.9158,-.2114,.2511;2.3999,-1.0413,.1251;1.7433,1.3464,-1.6591;2.2374,.7785,-1.0253;2.4846,.2156,1.0113;.9529,.831,-1.8567;.5705,2.7878,.3926;-.2231,3.1573,.0044;1.3213,-2.4141,-.0672;.714,-2.0053,-.6952;-.0011,-1.7854,2.2572;-.7871,-2.3437,2.2664; 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 1507 GEPOL Volume 1041.2877 GEPOL Surface-area 766.5860 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.2s -781.27506904 663.00301370 -1444.27808274 -2419.36933804 975.09125531 -0.11672761 -1557.81504270 776.53997367 2.00609768 46.000049078195 46.000049078195 92.000098156391 -49.192546166421 -4.181826597918 -53.374372764339 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 -681.1912 -681.0078 -680.9874 -530.0375 -530.0226 -530.0112 -529.9716 -529.9166 -529.4061 -191.3313 -35.0287 -33.7249 -33.6718 -30.3039 -30.1264 -29.9679 -29.6999 -29.5236 -29.1171 -16.7311 -15.8594 -15.8242 -15.7645 -15.6310 -15.6135 -15.3199 -14.6582 -14.4879 -13.0258 -12.6857 -12.4830 -12.3605 -12.3136 -12.2338 -12.1221 -11.9864 -11.4599 -11.3906 -10.9902 -10.5505 -9.9333 -9.9236 -9.8814 -9.8381 -9.7399 -9.4146 2.9941 4.2654 4.8682 5.0813 6.1346 6.7731 7.3651 7.7554 7.8782 8.6340 8.8594 9.0581 9.1746 9.7891 10.9423 13.2956 13.5449 14.1989 15.6507 22.4389 22.9918 23.3241 23.8899 24.5484 24.9316 25.4518 25.9301 26.1253 26.4723 26.5390 26.9300 27.5391 27.9197 28.1449 28.7722 28.9010 29.2900 30.2756 30.6990 31.0046 31.4078 31.5401 31.6404 31.8158 32.1943 32.8258 32.9615 33.1794 33.4409 33.6019 33.8400 34.3549 35.1108 35.5030 35.6054 36.2146 36.4858 37.1024 37.7008 37.9122 39.3339 40.0855 41.1842 41.8979 43.1817 45.1310 46.9014 47.1327 47.6890 48.1623 48.2180 48.2988 48.4446 48.6421 48.6924 48.7574 48.8418 48.9629 49.0467 49.1616 49.4013 49.4870 49.5146 49.7595 49.8268 49.9533 50.2035 51.7041 52.1943 52.3562 53.3165 53.7678 54.4151 55.7477 56.3176 57.8801 63.8857 66.2731 66.9648 67.6206 68.2421 68.3069 68.5684 69.4138 69.7429 72.0774 74.0540 74.1847 74.3171 74.6515 74.8505 76.0692 84.6846 87.4494 89.3968 89.6913 271.1280 687.6183 690.9051 692.7053 694.9371 695.8299 696.8858 890.5097 891.3810 898.7808 -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 0.649694 -0.439432 -0.422055 -0.415718 -0.797055 0.459506 0.452908 0.450750 0.472704 -0.913904 0.455697 -0.928874 0.454148 0.455245 0.452982 -0.916351 0.455332 -0.921587 0.454688 -0.916210 0.457534 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 4.3503 9.4394 9.4221 9.4157 8.7971 0.5405 0.5471 0.5492 0.5273 8.9139 0.5443 8.9289 0.5459 0.5448 0.5470 8.9164 0.5447 8.9216 0.5453 8.9162 0.5425 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 0.6497 -0.4394 -0.4221 -0.4157 -0.7971 0.4595 0.4529 0.4508 0.4727 -0.9139 0.4557 -0.9289 0.4541 0.4552 0.4530 -0.9164 0.4553 -0.9216 0.4547 -0.9162 0.4575 3.7388 0.9614 0.9697 0.9731 1.8279 0.8062 0.8229 0.8249 0.8008 1.6267 0.8209 1.6114 0.8210 0.7796 0.8002 1.6157 0.7796 1.6226 0.7975 1.6298 0.7756 3.7388 0.9614 0.9697 0.9731 1.8279 0.8062 0.8229 0.8249 0.8008 1.6267 0.8209 1.6114 0.8210 0.7796 0.8002 1.6157 0.7796 1.6226 0.7975 1.6298 0.7756 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.8210 0.9315 0.9402 0.9658 0.6682 0.1366 0.1299 0.6684 0.1546 0.1530 0.6717 0.6576 0.6596 0.1570 0.7746 0.1614 0.6655 0.7452 0.7752 0.7461 0.7757 0 1 0 2 0 3 0 4 4 5 4 8 5 15 6 17 6 19 7 11 7 15 8 19 9 10 9 12 9 13 10 17 11 12 11 14 15 16 17 18 19 20 -0.008265361 -781.210109059739 15.73194 -15.77325 -0.04130 0.12249 -0.19806 -0.07558 5.81575 -5.32782 0.48792 0.49547 1.25937 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:-1.5949,.0541,-.3703;-.7011,-.4575,-1.3682;-2.2362,1.1671,-.9418;-2.5448,-.9416,-.1113;-.9169,.3786,.8539;-.348,1.1654,.7807;.8637,-2.3014,.7925;1.0222,2.3618,-.3711;-.3082,-.9506,1.8247;2.9166,-.2133,.253;2.4027,-1.0421,.1228;1.7428,1.3433,-1.6576;2.2397,.7769,-1.0253;2.4848,.2066,1.0059;.9551,.823,-1.8533;.5671,2.7705,.3949;-.2118,3.1836,.0083;1.3197,-2.4115,-.0703;.7126,-2.0034,-.6981;.0039,-1.7774,2.254;-.7778,-2.3388,2.2739; 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 663.3778507919 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 2.140e-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 0.009 sec Total time needed 0.015 sec -1 1 pbeh-3c DEFGRID2 loosescf smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 cpcm smd true smdsolvent "WATER" 163.80260959999998 AuxInfo=1/0/N:1,2,3,4,5;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:-1.5949,.0541,-.3703;-.7011,-.4575,-1.3682;-2.2362,1.1671,-.9418;-2.5448,-.9416,-.1113;-.9169,.3786,.8539;-.348,1.1654,.7807;.8637,-2.3014,.7925;1.0222,2.3618,-.3711;-.3082,-.9506,1.8247;2.9166,-.2133,.253;2.4027,-1.0421,.1228;1.7428,1.3433,-1.6576;2.2397,.7769,-1.0253;2.4848,.2066,1.0059;.9551,.823,-1.8533;.5671,2.7705,.3949;-.2118,3.1836,.0083;1.3197,-2.4115,-.0703;.7126,-2.0034,-.6981;.0039,-1.7774,2.254;-.7778,-2.3388,2.2739; 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 1501 GEPOL Volume 1040.6909 GEPOL Surface-area 766.1659 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.2s -781.27548312 663.37785079 -1444.65333391 -2420.17643722 975.52310331 -0.11666568 -1557.81776842 776.54228530 2.00609522 46.000061589783 46.000061589783 92.000123179566 -49.193497882305 -4.182027471206 -53.375525353511 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 -681.2059 -681.0124 -680.9945 -530.0080 -529.9998 -529.9978 -529.9818 -529.9120 -529.4008 -191.3572 -35.0145 -33.7187 -33.6745 -30.3207 -30.1215 -29.9759 -29.6960 -29.5443 -29.1111 -16.7287 -15.8616 -15.8191 -15.7608 -15.6562 -15.6071 -15.3101 -14.6537 -14.4780 -13.0335 -12.6968 -12.5007 -12.3595 -12.3067 -12.2316 -12.1147 -11.9941 -11.4657 -11.3904 -10.9993 -10.5554 -9.9370 -9.9244 -9.8771 -9.8340 -9.7288 -9.4122 3.0195 4.2701 4.8722 5.1478 6.1456 6.7657 7.3758 7.7816 7.8837 8.6465 8.8278 9.0735 9.1951 9.7991 10.9331 13.2690 13.4917 14.1462 15.5824 22.4631 22.9796 23.3175 23.8788 24.5389 24.9323 25.3951 25.9357 26.1632 26.4635 26.5457 26.9492 27.5511 27.8964 28.1732 28.8175 28.9213 29.3025 30.3000 30.7283 30.9977 31.4348 31.5792 31.6964 31.8415 32.2260 32.8761 32.9762 33.2100 33.4536 33.5822 33.8664 34.3532 35.1290 35.4944 35.5903 36.2394 36.3920 37.0894 37.6649 37.8583 39.3280 40.0586 41.1938 41.8833 43.2051 45.1178 46.8519 47.0582 47.6518 48.1480 48.2304 48.2871 48.4299 48.6197 48.6858 48.7414 48.8422 48.9447 49.0523 49.1498 49.3967 49.4680 49.5041 49.6834 49.7963 49.9033 50.2536 51.6964 52.1762 52.3924 53.3187 53.7760 54.4047 55.7475 56.2957 57.8562 63.8249 66.2252 66.9186 67.7371 68.2798 68.3586 68.6471 69.4403 69.7963 72.0419 73.9875 74.2129 74.3770 74.7330 74.8937 76.1265 84.6436 87.3994 89.2924 89.6173 271.0366 687.6606 690.9293 692.7083 694.9799 695.8458 696.9364 890.4411 891.3075 898.7241 -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 0.652848 -0.439678 -0.423596 -0.417512 -0.798085 0.460950 0.452906 0.451354 0.472891 -0.913877 0.455587 -0.929003 0.454068 0.455032 0.453025 -0.916071 0.455615 -0.921885 0.454629 -0.916516 0.457318 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 4.3472 9.4397 9.4236 9.4175 8.7981 0.5391 0.5471 0.5486 0.5271 8.9139 0.5444 8.9290 0.5459 0.5450 0.5470 8.9161 0.5444 8.9219 0.5454 8.9165 0.5427 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 0.6528 -0.4397 -0.4236 -0.4175 -0.7981 0.4609 0.4529 0.4514 0.4729 -0.9139 0.4556 -0.9290 0.4541 0.4550 0.4530 -0.9161 0.4556 -0.9219 0.4546 -0.9165 0.4573 3.7345 0.9620 0.9680 0.9710 1.8272 0.8049 0.8229 0.8239 0.8008 1.6267 0.8212 1.6116 0.8210 0.7795 0.8007 1.6169 0.7790 1.6224 0.7977 1.6294 0.7757 3.7345 0.9620 0.9680 0.9710 1.8272 0.8049 0.8229 0.8239 0.8008 1.6267 0.8212 1.6116 0.8210 0.7795 0.8007 1.6169 0.7790 1.6224 0.7977 1.6294 0.7757 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.8188 0.9300 0.9378 0.9668 0.6662 0.1374 0.1309 0.6686 0.1546 0.1534 0.6704 0.6569 0.6602 0.1565 0.7747 0.1613 0.6662 0.7441 0.7754 0.7458 0.7759 0 1 0 2 0 3 0 4 4 5 4 8 5 15 6 17 6 19 7 11 7 15 8 19 9 10 9 12 9 13 10 17 11 12 11 14 15 16 17 18 19 20 -0.008268337 -781.210353233576 15.71552 -15.74849 -0.03297 0.16193 -0.19259 -0.03067 5.81409 -5.33396 0.48013 0.48224 1.22575 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:-1.5938,.0521,-.3696;-.6846,-.4512,-1.3601;-2.2437,1.1596,-.9468;-2.5357,-.9566,-.1205;-.9307,.385,.8605;-.3628,1.1737,.7854;.8637,-2.2944,.7877;1.016,2.3495,-.3694;-.3115,-.9435,1.8211;2.9178,-.2191,.2516;2.4042,-1.0468,.1186;1.7414,1.3414,-1.6566;2.2418,.7775,-1.0253;2.4863,.1976,1.0024;.9562,.816,-1.8489;.5653,2.7597,.3995;-.2006,3.2016,.0135;1.3147,-2.4127,-.0765;.7087,-1.9981,-.7011;.0088,-1.7667,2.2507;-.7699,-2.3311,2.2811; 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 663.6846729874 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 2.144e-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:-1.5938,.0521,-.3696;-.6846,-.4512,-1.3601;-2.2437,1.1596,-.9468;-2.5357,-.9566,-.1205;-.9307,.385,.8605;-.3628,1.1737,.7854;.8637,-2.2944,.7877;1.016,2.3495,-.3694;-.3115,-.9435,1.8211;2.9178,-.2191,.2516;2.4042,-1.0468,.1186;1.7414,1.3414,-1.6566;2.2418,.7775,-1.0253;2.4863,.1976,1.0024;.9562,.816,-1.8489;.5653,2.7597,.3995;-.2006,3.2016,.0135;1.3147,-2.4127,-.0765;.7087,-1.9981,-.7011;.0088,-1.7667,2.2507;-.7699,-2.3311,2.2811; 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 1500 GEPOL Volume 1040.1394 GEPOL Surface-area 765.6174 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.2s -781.27579531 663.68467299 -1444.96046830 -2420.80513418 975.84466588 -0.11677452 -1557.81243287 776.53663756 2.00610294 46.000074444112 46.000074444112 92.000148888225 -49.192894583497 -4.182073672326 -53.374968255823 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 -681.2255 -681.0143 -680.9965 -530.0067 -530.0020 -529.9958 -529.9835 -529.9165 -529.4080 -191.3787 -35.0047 -33.7149 -33.6746 -30.3296 -30.1209 -29.9797 -29.6937 -29.5557 -29.1098 -16.7259 -15.8619 -15.8246 -15.7579 -15.6702 -15.6027 -15.3003 -14.6501 -14.4692 -13.0437 -12.7061 -12.5075 -12.3598 -12.3035 -12.2343 -12.1126 -11.9993 -11.4686 -11.3887 -11.0060 -10.5670 -9.9397 -9.9210 -9.8770 -9.8349 -9.7330 -9.4172 3.0304 4.2742 4.8767 5.1768 6.1626 6.7580 7.3809 7.7999 7.8795 8.6596 8.8061 9.0788 9.2031 9.8063 10.9148 13.2518 13.4567 14.0983 15.5302 22.4710 22.9681 23.3195 23.8712 24.5343 24.9311 25.3671 25.9356 26.1729 26.4644 26.5507 26.9417 27.5511 27.8583 28.1901 28.8418 28.9361 29.3025 30.3160 30.7500 31.0339 31.4577 31.5996 31.7374 31.8645 32.2437 32.8950 32.9833 33.2164 33.4738 33.5875 33.8848 34.3532 35.1428 35.4879 35.5782 36.2508 36.3290 37.0800 37.6473 37.8275 39.3484 40.0360 41.2406 41.8706 43.2633 45.0856 46.8139 47.0086 47.6298 48.1412 48.2329 48.2846 48.4267 48.5933 48.6877 48.7368 48.8454 48.9376 49.0453 49.1392 49.4036 49.4577 49.5034 49.6049 49.7864 49.8599 50.2791 51.6942 52.1786 52.4335 53.3150 53.7919 54.4032 55.7216 56.2900 57.8522 63.7912 66.1751 66.8491 67.7888 68.3223 68.4183 68.6783 69.4579 69.8175 72.0158 73.9658 74.2357 74.3888 74.7645 74.9026 76.1289 84.6158 87.3320 89.2159 89.5708 270.9537 687.6805 690.9598 692.7202 695.0232 695.8566 696.9682 890.3785 891.2569 898.6655 -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 0.655542 -0.440026 -0.424704 -0.419005 -0.798531 0.462064 0.452773 0.451683 0.473208 -0.913884 0.455356 -0.929135 0.453998 0.455226 0.453184 -0.915885 0.455771 -0.922575 0.454583 -0.916877 0.457236 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 4.3445 9.4400 9.4247 9.4190 8.7985 0.5379 0.5472 0.5483 0.5268 8.9139 0.5446 8.9291 0.5460 0.5448 0.5468 8.9159 0.5442 8.9226 0.5454 8.9169 0.5428 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 0.6555 -0.4400 -0.4247 -0.4190 -0.7985 0.4621 0.4528 0.4517 0.4732 -0.9139 0.4554 -0.9291 0.4540 0.4552 0.4532 -0.9159 0.4558 -0.9226 0.4546 -0.9169 0.4572 3.7306 0.9627 0.9667 0.9692 1.8273 0.8040 0.8230 0.8236 0.8005 1.6266 0.8216 1.6120 0.8210 0.7793 0.8011 1.6176 0.7787 1.6216 0.7982 1.6290 0.7757 3.7306 0.9627 0.9667 0.9692 1.8273 0.8040 0.8230 0.8236 0.8005 1.6266 0.8216 1.6120 0.8210 0.7793 0.8011 1.6176 0.7787 1.6216 0.7982 1.6290 0.7757 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.8156 0.9290 0.9357 0.9683 0.6640 0.1381 0.1324 0.6687 0.1546 0.1543 0.6689 0.6561 0.6608 0.1560 0.7746 0.1611 0.6668 0.7428 0.7756 0.7449 0.7760 0 1 0 2 0 3 0 4 4 5 4 8 5 15 6 17 6 19 7 11 7 15 8 19 9 10 9 12 9 13 10 17 11 12 11 14 15 16 17 18 19 20 -0.008274870 -781.210435497478 15.69114 -15.71295 -0.02180 0.21180 -0.20463 0.00717 5.82661 -5.33838 0.48823 0.48876 1.24234 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:-1.5912,.0482,-.37;-.6537,-.4407,-1.3459;-2.2561,1.1426,-.9614;-2.5158,-.984,-.1368;-.9577,.3984,.8707;-.3913,1.1898,.7924;.8564,-2.2872,.7773;1.0072,2.3311,-.3633;-.319,-.9256,1.8167;2.9225,-.2302,.2483;2.4089,-1.0554,.1055;1.7366,1.3394,-1.6514;2.2454,.7754,-1.0274;2.4875,.1812,.9979;.956,.8053,-1.8404;.5601,2.7372,.4113;-.1793,3.229,.0264;1.3047,-2.4138,-.0872;.7022,-1.9897,-.7091;.0201,-1.7428,2.2446;-.7521,-2.3148,2.2988; 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 664.4121143953 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 2.147e-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 0.018 sec Total time needed 0.026 sec -1 1 pbeh-3c DEFGRID2 loosescf smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 cpcm smd true smdsolvent "WATER" 163.80260959999998 AuxInfo=1/0/N:1,2,3,4,5;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:-1.5912,.0482,-.37;-.6537,-.4407,-1.3459;-2.2561,1.1426,-.9614;-2.5158,-.984,-.1368;-.9577,.3984,.8707;-.3913,1.1898,.7924;.8564,-2.2872,.7773;1.0072,2.3311,-.3633;-.319,-.9256,1.8167;2.9225,-.2302,.2483;2.4089,-1.0554,.1055;1.7366,1.3394,-1.6514;2.2454,.7754,-1.0274;2.4875,.1812,.9979;.956,.8053,-1.8404;.5601,2.7372,.4113;-.1793,3.229,.0264;1.3047,-2.4138,-.0872;.7022,-1.9897,-.7091;.0201,-1.7428,2.2446;-.7521,-2.3148,2.2988; 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 1502 GEPOL Volume 1038.9124 GEPOL Surface-area 764.4109 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.2s -781.27630793 664.41211440 -1445.68842233 -2422.31487755 976.62645522 -0.11689339 -1557.79195510 776.51564716 2.00613080 46.000098496320 46.000098496320 92.000196992641 -49.190561422076 -4.182179462557 -53.372740884632 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 -681.2706 -681.0076 -680.9915 -530.0215 -529.9988 -529.9806 -529.9745 -529.9251 -529.4014 -191.4107 -34.9913 -33.7154 -33.6690 -30.3311 -30.1149 -29.9762 -29.6825 -29.5628 -29.0991 -16.7209 -15.8509 -15.8263 -15.7487 -15.6756 -15.5965 -15.2837 -14.6434 -14.4535 -13.0612 -12.7231 -12.5202 -12.3572 -12.2971 -12.2340 -12.1001 -12.0055 -11.4692 -11.3824 -11.0151 -10.5853 -9.9446 -9.9135 -9.8687 -9.8313 -9.7313 -9.4185 3.0481 4.2835 4.8833 5.2067 6.1929 6.7511 7.3921 7.8337 7.8620 8.6804 8.7748 9.0921 9.2106 9.8163 10.8739 13.2188 13.4053 14.0343 15.4534 22.4604 22.9547 23.3223 23.8614 24.5228 24.9262 25.3170 25.9279 26.1721 26.4646 26.5561 26.9167 27.5530 27.7786 28.2281 28.8886 28.9603 29.3104 30.3502 30.7784 31.1166 31.4764 31.6309 31.7733 31.9484 32.2861 32.9086 32.9918 33.1805 33.5295 33.6262 33.9368 34.3559 35.1605 35.4785 35.5575 36.2310 36.2636 37.0723 37.6250 37.7852 39.3592 40.0178 41.3118 41.8434 43.3262 45.0203 46.7612 46.9394 47.5934 48.1353 48.2372 48.2876 48.4202 48.5562 48.6948 48.7343 48.8504 48.9374 49.0378 49.1236 49.4130 49.4405 49.4778 49.5281 49.7639 49.8190 50.3328 51.6793 52.1807 52.5172 53.3185 53.8134 54.3984 55.6737 56.2871 57.8400 63.7503 66.0970 66.7394 67.8008 68.3794 68.5085 68.7136 69.4800 69.8747 71.9785 73.9569 74.2468 74.4405 74.7317 74.8936 76.1478 84.5872 87.2126 89.1041 89.5155 270.8274 687.7099 691.0165 692.7054 695.1001 695.8574 697.0550 890.2759 891.1951 898.5727 -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 0.658976 -0.441247 -0.425894 -0.420936 -0.799141 0.463998 0.452553 0.452311 0.473596 -0.914339 0.455217 -0.929545 0.453844 0.455398 0.453666 -0.914942 0.455980 -0.923652 0.454539 -0.917418 0.457035 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 4.3410 9.4412 9.4259 9.4209 8.7991 0.5360 0.5474 0.5477 0.5264 8.9143 0.5448 8.9295 0.5462 0.5446 0.5463 8.9149 0.5440 8.9237 0.5455 8.9174 0.5430 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 0.6590 -0.4412 -0.4259 -0.4209 -0.7991 0.4640 0.4526 0.4523 0.4736 -0.9143 0.4552 -0.9295 0.4538 0.4554 0.4537 -0.9149 0.4560 -0.9237 0.4545 -0.9174 0.4570 3.7254 0.9631 0.9654 0.9669 1.8276 0.8024 0.8231 0.8229 0.8002 1.6259 0.8218 1.6125 0.8209 0.7791 0.8017 1.6200 0.7781 1.6205 0.7990 1.6283 0.7759 3.7254 0.9631 0.9654 0.9669 1.8276 0.8024 0.8231 0.8229 0.8002 1.6259 0.8218 1.6125 0.8209 0.7791 0.8017 1.6200 0.7781 1.6205 0.7990 1.6283 0.7759 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.8089 0.9282 0.9331 0.9715 0.6596 0.1393 0.1357 0.6692 0.1543 0.1558 0.6665 0.6546 0.6615 0.1549 0.7745 0.1607 0.6681 0.7400 0.7759 0.7433 0.7762 0 1 0 2 0 3 0 4 4 5 4 8 5 15 6 17 6 19 7 11 7 15 8 19 9 10 9 12 9 13 10 17 11 12 11 14 15 16 17 18 19 20 -0.008287327 -781.210444376393 15.63369 -15.64053 -0.00684 0.30603 -0.23427 0.07177 5.85951 -5.36106 0.49845 0.50363 1.28013 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:-1.5906,.0465,-.3716;-.6463,-.4397,-1.3433;-2.2592,1.1341,-.9713;-2.5075,-.9922,-.1394;-.9668,.4047,.871;-.3995,1.196,.7903;.855,-2.2823,.7739;1.0058,2.3247,-.3553;-.3201,-.9161,1.8139;2.9249,-.2371,.2454;2.4101,-1.0614,.1007;1.735,1.3406,-1.6476;2.2469,.776,-1.0268;2.489,.1738,.9962;.9551,.8048,-1.8349;.5581,2.7333,.4176;-.1764,3.225,.0339;1.2986,-2.4159,-.0923;.6984,-1.986,-.7126;.0252,-1.7306,2.2424;-.7447,-2.3048,2.3073; 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 664.7347777727 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 2.140e-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 0.012 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:-1.5906,.0465,-.3716;-.6463,-.4397,-1.3433;-2.2592,1.1341,-.9713;-2.5075,-.9922,-.1394;-.9668,.4047,.871;-.3995,1.196,.7903;.855,-2.2823,.7739;1.0058,2.3247,-.3553;-.3201,-.9161,1.8139;2.9249,-.2371,.2454;2.4101,-1.0614,.1007;1.735,1.3406,-1.6476;2.2469,.776,-1.0268;2.489,.1738,.9962;.9551,.8048,-1.8349;.5581,2.7333,.4176;-.1764,3.225,.0339;1.2986,-2.4159,-.0923;.6984,-1.986,-.7126;.0252,-1.7306,2.2424;-.7447,-2.3048,2.3073; 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 1500 GEPOL Volume 1038.2904 GEPOL Surface-area 763.8353 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.2s -781.27651308 664.73477777 -1446.01129085 -2422.94975905 976.93846820 -0.11689977 -1557.79884559 776.52233251 2.00612240 46.000103490740 46.000103490740 92.000206981479 -49.191365679705 -4.182355844783 -53.373721524488 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 -681.2671 -681.0111 -680.9961 -530.0202 -530.0005 -529.9801 -529.9695 -529.9253 -529.4098 -191.4086 -34.9939 -33.7152 -33.6717 -30.3278 -30.1194 -29.9852 -29.6879 -29.5640 -29.1030 -16.7228 -15.8509 -15.8326 -15.7485 -15.6756 -15.6136 -15.2844 -14.6424 -14.4541 -13.0673 -12.7270 -12.5182 -12.3554 -12.2995 -12.2375 -12.1018 -12.0068 -11.4648 -11.3835 -11.0158 -10.5957 -9.9434 -9.9107 -9.8690 -9.8313 -9.7373 -9.4234 3.0527 4.2977 4.8942 5.2070 6.2113 6.7615 7.3984 7.8387 7.8582 8.6860 8.7881 9.0921 9.2132 9.8195 10.8689 13.2198 13.4101 14.0426 15.4599 22.4511 22.9529 23.3267 23.8628 24.5356 24.9254 25.3273 25.9264 26.1614 26.4757 26.5596 26.9035 27.5504 27.7561 28.2377 28.8891 28.9592 29.3120 30.3575 30.7893 31.1655 31.4854 31.6295 31.7705 31.9753 32.2939 32.9063 32.9943 33.1765 33.5623 33.6323 33.9577 34.3552 35.1699 35.4732 35.5618 36.2343 36.2659 37.0736 37.6289 37.7971 39.3780 40.0205 41.3541 41.8411 43.3652 45.0023 46.7811 46.9390 47.6012 48.1367 48.2386 48.2854 48.4181 48.5452 48.6999 48.7338 48.8516 48.9417 49.0257 49.1195 49.4158 49.4570 49.4874 49.5439 49.7547 49.8211 50.3259 51.6758 52.1843 52.5451 53.3202 53.8238 54.4033 55.6490 56.3095 57.8564 63.7772 66.0958 66.7349 67.7841 68.4543 68.5453 68.7354 69.4981 69.9085 71.9892 74.0261 74.2520 74.4418 74.7297 74.8646 76.1592 84.6099 87.1910 89.0987 89.5564 270.8306 687.7222 691.0445 692.7109 695.1200 695.8579 697.0814 890.2817 891.1946 898.5699 -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 0.658680 -0.441396 -0.425870 -0.420745 -0.799055 0.464399 0.452496 0.452461 0.473829 -0.914080 0.454977 -0.929515 0.453735 0.455336 0.453806 -0.914946 0.456255 -0.924253 0.454557 -0.917694 0.457023 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 4.3413 9.4414 9.4259 9.4207 8.7991 0.5356 0.5475 0.5475 0.5262 8.9141 0.5450 8.9295 0.5463 0.5447 0.5462 8.9149 0.5437 8.9243 0.5454 8.9177 0.5430 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 0.6587 -0.4414 -0.4259 -0.4207 -0.7991 0.4644 0.4525 0.4525 0.4738 -0.9141 0.4550 -0.9295 0.4537 0.4553 0.4538 -0.9149 0.4563 -0.9243 0.4546 -0.9177 0.4570 3.7256 0.9634 0.9654 0.9670 1.8279 0.8021 0.8231 0.8229 0.8000 1.6261 0.8221 1.6129 0.8210 0.7792 0.8018 1.6206 0.7777 1.6198 0.7994 1.6279 0.7759 3.7256 0.9634 0.9654 0.9670 1.8279 0.8021 0.8231 0.8229 0.8000 1.6261 0.8221 1.6129 0.8210 0.7792 0.8018 1.6206 0.7777 1.6198 0.7994 1.6279 0.7759 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.8070 0.9284 0.9333 0.9728 0.6581 0.1397 0.1371 0.6693 0.1542 0.1563 0.6660 0.6541 0.6619 0.1546 0.7745 0.1605 0.6686 0.7393 0.7756 0.7425 0.7762 0 1 0 2 0 3 0 4 4 5 4 8 5 15 6 17 6 19 7 11 7 15 8 19 9 10 9 12 9 13 10 17 11 12 11 14 15 16 17 18 19 20 -0.008294462 -781.210476525308 15.61662 -15.61843 -0.00181 0.33990 -0.25472 0.08518 5.88823 -5.37782 0.51041 0.51748 1.31532 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:-1.5918,.041,-.378;-.6394,-.442,-1.3439;-2.2635,1.117,-.9927;-2.496,-1.0053,-.1436;-.983,.4116,.8661;-.4132,1.2019,.7836;.8514,-2.2744,.7693;1.002,2.3144,-.3398;-.3171,-.8966,1.809;2.9309,-.2503,.2388;2.4127,-1.0722,.0916;1.7328,1.3448,-1.6387;2.249,.7764,-1.0253;2.494,.1608,.9929;.9524,.8091,-1.8245;.5488,2.7136,.4347;-.1641,3.2334,.0495;1.2874,-2.4197,-.0994;.6913,-1.9814,-.7181;.0364,-1.7059,2.2413;-.7298,-2.2827,2.3245; 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 665.3891934151 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 2.122e-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 0.011 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:-1.5918,.041,-.378;-.6394,-.442,-1.3439;-2.2635,1.117,-.9927;-2.496,-1.0053,-.1436;-.983,.4116,.8661;-.4132,1.2019,.7836;.8514,-2.2744,.7693;1.002,2.3144,-.3398;-.3171,-.8966,1.809;2.9309,-.2503,.2388;2.4127,-1.0722,.0916;1.7328,1.3448,-1.6387;2.249,.7764,-1.0253;2.494,.1608,.9929;.9524,.8091,-1.8245;.5488,2.7136,.4347;-.1641,3.2334,.0495;1.2874,-2.4197,-.0994;.6913,-1.9814,-.7181;.0364,-1.7059,2.2413;-.7298,-2.2827,2.3245; 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 1501 GEPOL Volume 1037.3420 GEPOL Surface-area 763.2036 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.1s -781.27684750 665.38919342 -1446.66604091 -2424.29275395 977.62671304 -0.11717560 -1557.80760414 776.53075664 2.00611192 46.000110168284 46.000110168284 92.000220336568 -49.192251459227 -4.182747002283 -53.374998461510 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 -681.2591 -681.0057 -680.9885 -530.0345 -529.9954 -529.9876 -529.9757 -529.9298 -529.3904 -191.3823 -35.0008 -33.7163 -33.6704 -30.3201 -30.1230 -29.9876 -29.6893 -29.5606 -29.0913 -16.7237 -15.8481 -15.8332 -15.7481 -15.6629 -15.6234 -15.2896 -14.6380 -14.4558 -13.0760 -12.7331 -12.5168 -12.3500 -12.2997 -12.2392 -12.0977 -12.0122 -11.4508 -11.3810 -11.0096 -10.6012 -9.9439 -9.9043 -9.8674 -9.8298 -9.7407 -9.4156 3.0571 4.3080 4.9035 5.2006 6.2196 6.7859 7.4146 7.8289 7.8733 8.6925 8.7983 9.1139 9.2192 9.8347 10.8709 13.2431 13.4455 14.0894 15.5070 22.4292 22.9494 23.3330 23.8694 24.5248 24.9372 25.3226 25.9288 26.1400 26.4716 26.5760 26.8879 27.5487 27.7179 28.2559 28.9133 28.9750 29.3117 30.3671 30.8138 31.2275 31.5109 31.6259 31.7921 32.0142 32.2954 32.9043 33.0102 33.1490 33.5740 33.6609 34.0031 34.3585 35.1923 35.4661 35.5713 36.2035 36.2574 37.0756 37.6501 37.8249 39.4032 40.0447 41.4116 41.8524 43.4206 44.9896 46.8438 46.9669 47.6317 48.1419 48.2374 48.2874 48.4139 48.5401 48.7056 48.7308 48.8480 48.9455 49.0290 49.1115 49.4217 49.4934 49.5415 49.6132 49.7591 49.8330 50.3548 51.6768 52.1804 52.5998 53.3367 53.8587 54.4115 55.6179 56.3457 57.8880 63.8743 66.1537 66.7683 67.7226 68.4785 68.6069 68.7428 69.5248 69.9906 72.0340 74.0432 74.2792 74.4815 74.6973 74.8058 76.2883 84.7044 87.1928 89.1431 89.6823 270.9033 687.7245 691.0871 692.6952 695.1406 695.8491 697.1979 890.3317 891.2270 898.6083 -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 0.655221 -0.441833 -0.425269 -0.419295 -0.799344 0.465916 0.452336 0.453096 0.473874 -0.913879 0.454697 -0.929335 0.453570 0.455324 0.454035 -0.914313 0.456914 -0.925062 0.454612 -0.918186 0.456919 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 4.3448 9.4418 9.4253 9.4193 8.7993 0.5341 0.5477 0.5469 0.5261 8.9139 0.5453 8.9293 0.5464 0.5447 0.5460 8.9143 0.5431 8.9251 0.5454 8.9182 0.5431 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 0.6552 -0.4418 -0.4253 -0.4193 -0.7993 0.4659 0.4523 0.4531 0.4739 -0.9139 0.4547 -0.9293 0.4536 0.4553 0.4540 -0.9143 0.4569 -0.9251 0.4546 -0.9182 0.4569 3.7298 0.9631 0.9659 0.9686 1.8281 0.8010 0.8232 0.8223 0.8001 1.6262 0.8223 1.6133 0.8211 0.7792 0.8018 1.6229 0.7769 1.6188 0.8000 1.6271 0.7760 3.7298 0.9631 0.9659 0.9686 1.8281 0.8010 0.8232 0.8223 0.8001 1.6262 0.8223 1.6133 0.8211 0.7792 0.8018 1.6229 0.7769 1.6188 0.8000 1.6271 0.7760 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.8040 0.9295 0.9353 0.9763 0.6536 0.1408 0.1406 0.6695 0.1540 0.1570 0.6647 0.6530 0.6625 0.1541 0.7746 0.1602 0.6693 0.7384 0.7753 0.7413 0.7762 0 1 0 2 0 3 0 4 4 5 4 8 5 15 6 17 6 19 7 11 7 15 8 19 9 10 9 12 9 13 10 17 11 12 11 14 15 16 17 18 19 20 -0.008303932 -781.210491767030 15.61614 -15.58820 0.02794 0.43638 -0.28800 0.14838 5.95898 -5.43257 0.52641 0.54764 1.39198 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:-1.5918,.041,-.378;-.6394,-.442,-1.3439;-2.2635,1.117,-.9927;-2.496,-1.0053,-.1436;-.983,.4116,.8661;-.4132,1.2019,.7836;.8514,-2.2744,.7693;1.002,2.3144,-.3398;-.3171,-.8966,1.809;2.9309,-.2503,.2388;2.4127,-1.0722,.0916;1.7328,1.3448,-1.6387;2.249,.7764,-1.0253;2.494,.1608,.9929;.9524,.8091,-1.8245;.5488,2.7136,.4347;-.1641,3.2334,.0495;1.2874,-2.4197,-.0994;.6913,-1.9814,-.7181;.0364,-1.7059,2.2413;-.7298,-2.2827,2.3245; 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 665.3891934151 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 2.122e-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:-1.5918,.041,-.378;-.6394,-.442,-1.3439;-2.2635,1.117,-.9927;-2.496,-1.0053,-.1436;-.983,.4116,.8661;-.4132,1.2019,.7836;.8514,-2.2744,.7693;1.002,2.3144,-.3398;-.3171,-.8966,1.809;2.9309,-.2503,.2388;2.4127,-1.0722,.0916;1.7328,1.3448,-1.6387;2.249,.7764,-1.0253;2.494,.1608,.9929;.9524,.8091,-1.8245;.5488,2.7136,.4347;-.1641,3.2334,.0495;1.2874,-2.4197,-.0994;.6913,-1.9814,-.7181;.0364,-1.7059,2.2413;-.7298,-2.2827,2.3245; 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 1501 GEPOL Volume 1037.3420 GEPOL Surface-area 763.2036 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.2s -781.27683012 665.38919342 -1446.66602354 -2424.29191958 977.62589605 -0.11717482 -1557.80669358 776.52986346 2.00611305 46.000110166156 46.000110166156 92.000220332313 -49.192221256300 -4.182746074076 -53.374967330376 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 -681.2627 -681.0113 -680.9900 -530.0112 -530.0054 -529.9914 -529.9717 -529.9307 -529.3860 -191.3865 -35.0026 -33.7187 -33.6717 -30.3175 -30.1242 -29.9865 -29.6901 -29.5578 -29.0906 -16.7247 -15.8469 -15.8337 -15.7473 -15.6606 -15.6244 -15.2900 -14.6394 -14.4573 -13.0762 -12.7330 -12.5147 -12.3515 -12.3015 -12.2371 -12.0986 -12.0128 -11.4518 -11.3829 -11.0112 -10.6014 -9.9404 -9.9030 -9.8666 -9.8281 -9.7430 -9.4144 3.0574 4.3074 4.9033 5.2020 6.2195 6.7857 7.4145 7.8297 7.8729 8.6928 8.7970 9.1148 9.2198 9.8353 10.8699 13.2417 13.4437 14.0877 15.5055 22.4300 22.9498 23.3333 23.8708 24.5242 24.9374 25.3208 25.9292 26.1428 26.4695 26.5760 26.8888 27.5494 27.7184 28.2564 28.9136 28.9735 29.3136 30.3670 30.8136 31.2270 31.5112 31.6256 31.7922 32.0139 32.2960 32.9042 33.0112 33.1482 33.5731 33.6610 34.0028 34.3577 35.1924 35.4653 35.5708 36.2025 36.2582 37.0748 37.6492 37.8238 39.4034 40.0448 41.4112 41.8523 43.4204 44.9884 46.8435 46.9662 47.6315 48.1427 48.2410 48.2871 48.4140 48.5394 48.7061 48.7300 48.8481 48.9479 49.0286 49.1114 49.4210 49.4948 49.5423 49.6126 49.7592 49.8338 50.3539 51.6774 52.1802 52.6006 53.3365 53.8591 54.4140 55.6172 56.3446 57.8870 63.8732 66.1519 66.7668 67.7259 68.4765 68.6070 68.7439 69.5253 69.9893 72.0328 74.0403 74.2807 74.4821 74.6994 74.8070 76.2886 84.7037 87.1910 89.1411 89.6801 270.8998 687.7285 691.0830 692.7035 695.1390 695.8551 697.1999 890.3285 891.2239 898.6052 -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 0.655160 -0.441847 -0.425253 -0.419312 -0.799249 0.465931 0.452306 0.453183 0.473842 -0.913575 0.454587 -0.929347 0.453544 0.455180 0.454048 -0.914540 0.457022 -0.925035 0.454600 -0.918147 0.456902 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 4.3448 9.4418 9.4253 9.4193 8.7992 0.5341 0.5477 0.5468 0.5262 8.9136 0.5454 8.9293 0.5465 0.5448 0.5460 8.9145 0.5430 8.9250 0.5454 8.9181 0.5431 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 0.6552 -0.4418 -0.4253 -0.4193 -0.7992 0.4659 0.4523 0.4532 0.4738 -0.9136 0.4546 -0.9293 0.4535 0.4552 0.4540 -0.9145 0.4570 -0.9250 0.4546 -0.9181 0.4569 3.7299 0.9630 0.9660 0.9685 1.8282 0.8010 0.8233 0.8222 0.8002 1.6265 0.8224 1.6133 0.8212 0.7794 0.8018 1.6227 0.7768 1.6189 0.8000 1.6272 0.7760 3.7299 0.9630 0.9660 0.9685 1.8282 0.8010 0.8233 0.8222 0.8002 1.6265 0.8224 1.6133 0.8212 0.7794 0.8018 1.6227 0.7768 1.6189 0.8000 1.6272 0.7760 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.8040 0.9295 0.9353 0.9764 0.6536 0.1408 0.1406 0.6695 0.1540 0.1570 0.6646 0.6530 0.6626 0.1541 0.7747 0.1602 0.6693 0.7384 0.7752 0.7413 0.7763 0 1 0 2 0 3 0 4 4 5 4 8 5 15 6 17 6 19 7 11 7 15 8 19 9 10 9 12 9 13 10 17 11 12 11 14 15 16 17 18 19 20 -0.008303932 -781.210474389516 15.61614 -15.58810 0.02804 0.43638 -0.28812 0.14826 5.95898 -5.43280 0.52618 0.54739 1.39135