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 21 B F F F O H 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 4 3 4 3 4 4 4 3 4 3 4 3 4 163.80260959999998 AuxInfo=1/0/N:1,2,3,4,5;19;17;21;11;13/E:(2,3,4);;;;;/CRV:1.4,5.3;;;;;/rA:22nB4FFFO3HHHHHOHOHHHOHOHOH/rB:s1;s1;s1;s1;s5;s5;;;;;s11;;s13;s11;s13;s9;s17;s8;s19;s10;s21;/rC:1.0771,.2991,-.0761;.1267,.9944,.6893;1.3953,1.0413,-1.1996;2.2047,.0538,.6933;.5314,-1.0239,-.5191;.4173,-1.7409,.2221;-.3064,-1.0139,-1.1471;-3.173,1.7881,.0724;-2.0038,1.9244,-1.7722;.1808,-.5744,3.4348;-1.4306,-1.0256,-2.0542;-1.5804,-.0786,-2.3097;.2657,-2.758,1.2826;.9868,-3.3871,1.1736;-1.1386,-1.4644,-2.8604;.4638,-2.2815,2.1224;-1.7228,1.5606,-2.6389;-.8032,1.8333,-2.7273;-2.4499,2.3902,-.1256;-1.68,1.9959,.3003;.8468,-1.2702,3.4696;1.6515,-.8351,3.1657; 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 622 RIJ-ON(X) (HFX calculated with O(N)) on functions 622 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 92 Dim 174 ENuc 662.4822439969 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 2.050e-02 Time for diagonalization 0.009 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.012 sec Total time needed 0.022 sec 0 1 pbeh-3c DEFGRID2 loosescf smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 cpcm smd true smdsolvent "WATER" 163.80260959999998 AuxInfo=1/0/N:1,2,3,4,5;19;17;21;11;13/E:(2,3,4);;;;;/CRV:1.4,5.3;;;;;/rA:22nB4FFFO3HHHHHOHOHHHOHOHOH/rB:s1;s1;s1;s1;s5;s5;;;;;s11;;s13;s11;s13;s9;s17;s8;s19;s10;s21;/rC:1.0771,.2991,-.0761;.1267,.9944,.6893;1.3953,1.0413,-1.1996;2.2047,.0538,.6933;.5314,-1.0239,-.5191;.4173,-1.7409,.2221;-.3064,-1.0139,-1.1471;-3.173,1.7881,.0724;-2.0038,1.9244,-1.7722;.1808,-.5744,3.4348;-1.4306,-1.0256,-2.0542;-1.5804,-.0786,-2.3097;.2657,-2.758,1.2826;.9868,-3.3871,1.1736;-1.1386,-1.4644,-2.8604;.4638,-2.2815,2.1224;-1.7228,1.5606,-2.6389;-.8032,1.8333,-2.7273;-2.4499,2.3902,-.1256;-1.68,1.9959,.3003;.8468,-1.2702,3.4696;1.6515,-.8351,3.1657; 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 1584 GEPOL Volume 1049.6898 GEPOL Surface-area 790.7065 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.2s -781.72565774 662.48224400 -1444.20790173 -2403.93466821 959.72676647 -0.06616658 -1558.65986183 776.93420409 2.00616713 46.000019891841 46.000019891841 92.000039783683 -49.233635240763 -4.184001001685 -53.417636242447 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 0.0000 0.0000 -681.6895 -681.6083 -681.6039 -531.0661 -530.6438 -530.6223 -530.5897 -530.4616 -530.2555 -192.2290 -35.6902 -34.3771 -34.3404 -31.4125 -30.7808 -30.6025 -30.4412 -30.2285 -29.9478 -17.6825 -17.3509 -16.3524 -16.3259 -16.2813 -16.1866 -15.9987 -15.9064 -15.2961 -15.0208 -13.5784 -13.1223 -12.9748 -12.8580 -12.6780 -12.5044 -12.3050 -12.2596 -12.0666 -11.8842 -11.5251 -11.1553 -10.6690 -10.4364 -10.3188 -10.2962 -10.1097 3.1020 3.4608 4.4117 4.8635 5.1288 5.9146 6.1731 6.9368 7.2542 8.1172 8.2241 8.3085 8.6160 9.2627 10.2921 10.5437 11.4968 12.8703 14.1008 14.9337 21.9877 22.3405 22.5479 23.4285 23.9178 24.0516 24.5524 25.0066 25.1530 25.6089 26.2341 26.4953 26.8256 27.1217 27.5868 27.7681 28.1669 28.6415 29.4118 29.7643 30.5442 30.7873 31.0984 31.4246 31.5628 31.8308 31.9849 32.2256 32.6033 32.8282 33.2299 33.4444 33.8262 34.2783 34.4827 34.6119 35.2445 35.4992 36.3045 36.6437 36.7880 37.6944 37.9699 38.4120 40.2527 41.1448 42.2933 45.0225 46.1150 46.5482 47.1433 47.4697 47.7709 47.8911 47.9537 47.9968 48.0849 48.2126 48.2624 48.3467 48.4346 48.5552 48.5992 48.8162 48.9409 49.1129 49.1289 49.6929 49.8832 51.7027 52.1368 52.4600 52.8953 53.1923 53.6660 56.1613 56.9757 60.4664 64.9386 66.0339 66.8396 67.2374 68.0629 68.6147 69.1746 69.6722 69.9875 72.4749 72.8138 74.2541 74.4967 75.3061 77.0169 80.7093 82.6634 87.8954 88.9656 89.1206 270.3806 687.3845 688.1620 691.8298 694.2049 695.8050 698.6700 890.3773 891.5415 899.2388 -0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 B F F F O H H H H H O H O H H H O H O H O H 0.700579 -0.405193 -0.390452 -0.394776 -0.820636 0.526604 0.528361 0.469797 0.463361 0.474787 -0.905023 0.477343 -0.899666 0.476589 0.476401 0.477646 -0.907023 0.462578 -0.882422 0.464463 -0.865878 0.472561 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 B F F F O H H H H H O H O H H H O H O H O H 4.2994 9.4052 9.3905 9.3948 8.8206 0.4734 0.4716 0.5302 0.5366 0.5252 8.9050 0.5227 8.8997 0.5234 0.5236 0.5224 8.9070 0.5374 8.8824 0.5355 8.8659 0.5274 5.0000 9.0000 9.0000 9.0000 8.0000 1.0000 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 0.7006 -0.4052 -0.3905 -0.3948 -0.8206 0.5266 0.5284 0.4698 0.4634 0.4748 -0.9050 0.4773 -0.8997 0.4766 0.4764 0.4776 -0.9070 0.4626 -0.8824 0.4645 -0.8659 0.4726 3.6698 1.0020 1.0095 1.0019 1.8094 0.7434 0.7397 0.7639 0.8096 0.7597 1.6667 0.7999 1.6746 0.7580 0.7583 0.7963 1.6463 0.7746 1.6670 0.7903 1.6943 0.7665 3.6698 1.0020 1.0095 1.0019 1.8094 0.7434 0.7397 0.7639 0.8096 0.7597 1.6667 0.7999 1.6746 0.7580 0.7583 0.7963 1.6463 0.7746 1.6670 0.7903 1.6943 0.7665 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9066 0.9677 0.9562 0.7665 0.5012 0.4857 0.2362 0.2482 0.7659 0.6628 0.1486 0.7589 0.6196 0.7576 0.1784 0.7577 0.6401 0.1551 0.7654 0.7307 0.7540 0 1 0 2 0 3 0 4 4 5 4 6 5 12 6 10 7 18 8 16 8 18 9 20 10 11 10 14 11 16 12 13 12 15 15 20 16 17 18 19 20 21 -0.007809349 -781.663786023724 -11.41458 10.79123 -0.62335 -6.01444 4.34033 -1.67411 -0.11346 0.56906 0.45560 1.84358 4.68601 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 21 B F F F O H 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 4 3 4 3 4 4 4 3 4 3 4 3 4 163.80260959999998 AuxInfo=1/0/N:1,2,3,4,5;19;17;21;11;13/E:(2,3,4);;;;;/CRV:1.4,5.3;;;;;/rA:22nB4FFFO3HHHHHOHOHHHOHOHOH/rB:s1;s1;s1;s1;s5;s5;;;;;s11;;s13;s11;s13;s9;s17;s8;s19;s10;s21;/rC:1.0866,.2971,-.0729;.1484,.9856,.7118;1.3922,1.0442,-1.1993;2.2225,.0419,.6823;.5341,-1.0214,-.5197;.417,-1.739,.2187;-.3016,-1.0091,-1.1489;-3.1733,1.7836,.0795;-2.0135,1.9167,-1.7775;.1754,-.5706,3.4293;-1.4313,-1.022,-2.0525;-1.5785,-.0742,-2.311;.2649,-2.7568,1.2794;.9886,-3.3857,1.1794;-1.1435,-1.4642,-2.8593;.4575,-2.2724,2.1177;-1.7266,1.5576,-2.6451;-.8077,1.8336,-2.7267;-2.4528,2.3857,-.1323;-1.6836,2.0021,.3047;.8381,-1.2691,3.467;1.6463,-.8361,3.1714; 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 622 RIJ-ON(X) (HFX calculated with O(N)) on functions 622 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 92 Dim 174 ENuc 662.1724946486 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 2.051e-02 Time for diagonalization 0.010 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.008 sec Total time needed 0.018 sec 0 1 pbeh-3c DEFGRID2 loosescf smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 cpcm smd true smdsolvent "WATER" 163.80260959999998 AuxInfo=1/0/N:1,2,3,4,5;19;17;21;11;13/E:(2,3,4);;;;;/CRV:1.4,5.3;;;;;/rA:22nB4FFFO3HHHHHOHOHHHOHOHOH/rB:s1;s1;s1;s1;s5;s5;;;;;s11;;s13;s11;s13;s9;s17;s8;s19;s10;s21;/rC:1.0866,.2971,-.0729;.1484,.9856,.7118;1.3922,1.0442,-1.1993;2.2225,.0419,.6823;.5341,-1.0214,-.5197;.417,-1.739,.2187;-.3016,-1.0091,-1.1489;-3.1733,1.7836,.0795;-2.0135,1.9167,-1.7775;.1754,-.5706,3.4293;-1.4313,-1.022,-2.0525;-1.5785,-.0742,-2.311;.2649,-2.7568,1.2794;.9886,-3.3857,1.1794;-1.1435,-1.4642,-2.8593;.4575,-2.2724,2.1177;-1.7266,1.5576,-2.6451;-.8077,1.8336,-2.7267;-2.4528,2.3857,-.1323;-1.6836,2.0021,.3047;.8381,-1.2691,3.467;1.6463,-.8361,3.1714; 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 1586 GEPOL Volume 1050.2670 GEPOL Surface-area 791.8561 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.3s -781.72553011 662.17249465 -1443.89802476 -2403.33020348 959.43217872 -0.06624746 -1558.65390057 776.92837046 2.00617452 46.000016394901 46.000016394901 92.000032789801 -49.232881603589 -4.183854969739 -53.416736573329 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 0.0000 0.0000 -681.6882 -681.6072 -681.5993 -531.0593 -530.6459 -530.6190 -530.5845 -530.4854 -530.2485 -192.2305 -35.6760 -34.3688 -34.3341 -31.4112 -30.7757 -30.6074 -30.4398 -30.2217 -29.9429 -17.6831 -17.3528 -16.3361 -16.3081 -16.2548 -16.1919 -15.9953 -15.9072 -15.2886 -15.0125 -13.5697 -13.1234 -12.9732 -12.8565 -12.6814 -12.5050 -12.3013 -12.2581 -12.0672 -11.8838 -11.5237 -11.1490 -10.6598 -10.4362 -10.3132 -10.3032 -10.1085 3.0940 3.4571 4.4011 4.8601 5.1261 5.9109 6.1439 6.9333 7.2367 8.1212 8.2265 8.2995 8.6233 9.2774 10.3044 10.5295 11.4976 12.8826 14.0963 14.9116 21.9908 22.3292 22.5375 23.4073 23.9151 24.0203 24.5458 24.9976 25.1533 25.5996 26.2358 26.4985 26.8481 27.1300 27.5863 27.7808 28.1825 28.6511 29.4156 29.7786 30.5129 30.7912 31.0894 31.4123 31.5450 31.7930 31.9905 32.2420 32.5999 32.8431 33.2582 33.4472 33.8462 34.2781 34.4786 34.5836 35.2687 35.4931 36.2815 36.5931 36.8018 37.6410 37.9798 38.3675 40.2206 41.1623 42.3308 45.0549 46.0671 46.4922 47.1414 47.4667 47.7699 47.9042 47.9555 47.9935 48.0797 48.2014 48.2526 48.3412 48.4236 48.5572 48.6039 48.8025 48.9226 49.0440 49.1420 49.6828 49.8785 51.7211 52.0859 52.4686 52.9032 53.1695 53.6524 56.1526 56.9869 60.4446 64.9529 65.8645 66.8591 67.2194 68.0705 68.5939 69.1527 69.6784 69.9822 72.4990 72.7529 74.2589 74.5110 75.3486 77.0284 80.7390 82.6402 87.9385 88.9649 89.0405 270.3544 687.3695 688.1161 691.8181 694.2310 695.8526 698.6749 890.3885 891.5009 899.2511 -0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 B F F F O H H H H H O H O H H H O H O H O H 0.701818 -0.404851 -0.392407 -0.395545 -0.820046 0.526470 0.528119 0.470064 0.463860 0.474840 -0.905912 0.477287 -0.900364 0.476420 0.476081 0.477754 -0.906973 0.462587 -0.880983 0.464445 -0.865512 0.472850 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 B F F F O H H H H H O H O H H H O H O H O H 4.2982 9.4049 9.3924 9.3955 8.8200 0.4735 0.4719 0.5299 0.5361 0.5252 8.9059 0.5227 8.9004 0.5236 0.5239 0.5222 8.9070 0.5374 8.8810 0.5356 8.8655 0.5272 5.0000 9.0000 9.0000 9.0000 8.0000 1.0000 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 0.7018 -0.4049 -0.3924 -0.3955 -0.8200 0.5265 0.5281 0.4701 0.4639 0.4748 -0.9059 0.4773 -0.9004 0.4764 0.4761 0.4778 -0.9070 0.4626 -0.8810 0.4644 -0.8655 0.4728 3.6686 1.0020 1.0072 1.0008 1.8099 0.7436 0.7403 0.7636 0.8090 0.7598 1.6654 0.7999 1.6736 0.7582 0.7586 0.7961 1.6468 0.7746 1.6689 0.7892 1.6952 0.7660 3.6686 1.0020 1.0072 1.0008 1.8099 0.7436 0.7403 0.7636 0.8090 0.7598 1.6654 0.7999 1.6736 0.7582 0.7586 0.7961 1.6468 0.7746 1.6689 0.7892 1.6952 0.7660 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.9096 0.9648 0.9557 0.7661 0.5019 0.4862 0.2357 0.2481 0.7657 0.6622 0.1485 0.7587 0.6182 0.7579 0.1797 0.7578 0.6391 0.1558 0.7653 0.7331 0.7541 0 1 0 2 0 3 0 4 4 5 4 6 5 12 6 10 7 18 8 16 8 18 9 20 10 11 10 14 11 16 12 13 12 15 15 20 16 17 18 19 20 21 -0.007803474 -781.663866927640 -11.50894 10.86074 -0.64820 -5.96441 4.33160 -1.63281 -0.12339 0.61115 0.48776 1.82322 4.63426 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 21 B F F F O H 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 4 3 4 3 4 4 4 3 4 3 4 3 4 163.80260959999998 AuxInfo=1/0/N:1,2,3,4,5;19;17;21;11;13/E:(2,3,4);;;;;/CRV:1.4,5.3;;;;;/rA:22nB4FFFO3HHHHHOHOHHHOHOHOH/rB:s1;s1;s1;s1;s5;s5;;;;;s11;;s13;s11;s13;s9;s17;s8;s19;s10;s21;/rC:1.1022,.2909,-.0643;.1799,.9665,.7468;1.3934,1.0516,-1.1891;2.2485,.0205,.6722;.5415,-1.0195,-.5236;.4172,-1.7391,.2092;-.2896,-1.0022,-1.1557;-3.1713,1.774,.0934;-2.0223,1.906,-1.7801;.1663,-.5562,3.4142;-1.4315,-1.0159,-2.0512;-1.5804,-.0675,-2.313;.262,-2.7522,1.2767;.9873,-3.3815,1.1863;-1.1533,-1.4615,-2.86;.4529,-2.2579,2.1115;-1.7378,1.5507,-2.6509;-.8209,1.8324,-2.7345;-2.4568,2.3771,-.1404;-1.6866,2.0108,.3101;.8202,-1.2626,3.4589;1.6382,-.837,3.1797; 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 622 RIJ-ON(X) (HFX calculated with O(N)) on functions 622 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 92 Dim 174 ENuc 661.8905349582 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 2.052e-02 Time for diagonalization 0.009 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.008 sec Total time needed 0.018 sec 0 1 pbeh-3c DEFGRID2 loosescf smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 cpcm smd true smdsolvent "WATER" 163.80260959999998 AuxInfo=1/0/N:1,2,3,4,5;19;17;21;11;13/E:(2,3,4);;;;;/CRV:1.4,5.3;;;;;/rA:22nB4FFFO3HHHHHOHOHHHOHOHOH/rB:s1;s1;s1;s1;s5;s5;;;;;s11;;s13;s11;s13;s9;s17;s8;s19;s10;s21;/rC:1.1022,.2909,-.0643;.1799,.9665,.7468;1.3934,1.0516,-1.1891;2.2485,.0205,.6722;.5415,-1.0195,-.5236;.4172,-1.7391,.2092;-.2896,-1.0022,-1.1557;-3.1713,1.774,.0934;-2.0223,1.906,-1.7801;.1663,-.5562,3.4142;-1.4315,-1.0159,-2.0512;-1.5804,-.0675,-2.313;.262,-2.7522,1.2767;.9873,-3.3815,1.1863;-1.1533,-1.4615,-2.86;.4529,-2.2579,2.1115;-1.7378,1.5507,-2.6509;-.8209,1.8324,-2.7345;-2.4568,2.3771,-.1404;-1.6866,2.0108,.3101;.8202,-1.2626,3.4589;1.6382,-.837,3.1797; 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 1590 GEPOL Volume 1051.1903 GEPOL Surface-area 794.1381 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.3s -781.72532222 661.89053496 -1443.61585717 -2402.79044459 959.17458742 -0.06633779 -1558.64696505 776.92164283 2.00618297 46.000004727279 46.000004727279 92.000009454558 -49.231994461062 -4.183748839712 -53.415743300774 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 0.0000 0.0000 -681.6847 -681.6044 -681.5867 -531.0608 -530.6560 -530.6051 -530.5619 -530.5105 -530.2550 -192.2332 -35.6571 -34.3537 -34.3235 -31.4150 -30.7712 -30.6177 -30.4341 -30.2137 -29.9370 -17.6856 -17.3564 -16.3145 -16.2827 -16.2174 -16.1977 -15.9953 -15.9085 -15.2767 -14.9991 -13.5615 -13.1288 -12.9755 -12.8536 -12.6840 -12.5024 -12.3014 -12.2502 -12.0660 -11.8798 -11.5177 -11.1470 -10.6442 -10.4370 -10.3132 -10.3035 -10.1095 3.0840 3.4559 4.3894 4.8596 5.1261 5.8982 6.1061 6.9194 7.2233 8.1282 8.2324 8.2877 8.6520 9.3162 10.3232 10.4962 11.4975 12.8977 14.0738 14.8884 22.0009 22.3097 22.5172 23.3776 23.9122 23.9814 24.5326 24.9835 25.1554 25.5770 26.2424 26.5054 26.8708 27.1488 27.5857 27.7990 28.1953 28.6720 29.4318 29.7993 30.4596 30.7863 31.0885 31.4044 31.5550 31.7453 32.0068 32.2634 32.5984 32.8642 33.3084 33.4685 33.8611 34.2842 34.4744 34.5770 35.3103 35.4875 36.2514 36.5222 36.8075 37.5381 37.9712 38.2971 40.1572 41.1641 42.3676 45.0761 46.0173 46.4394 47.1402 47.4560 47.7638 47.9020 47.9516 47.9997 48.0690 48.1790 48.2417 48.3267 48.4132 48.5627 48.6072 48.7923 48.8993 48.9882 49.1563 49.6607 49.8734 51.7399 52.0026 52.4543 52.9017 53.1427 53.6463 56.1225 57.0374 60.4209 64.9559 65.6437 66.8646 67.2007 68.1239 68.6380 69.1376 69.6978 69.9765 72.4882 72.6495 74.3108 74.6089 75.4769 77.0296 80.7535 82.6107 87.9731 88.8983 89.0206 270.3137 687.3469 688.0539 691.8227 694.3012 695.9374 698.6646 890.4183 891.4464 899.2607 -0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 B F F F O H H H H H O H O H H H O H O H O H 0.703235 -0.403957 -0.395110 -0.396814 -0.819110 0.526245 0.527805 0.470440 0.464762 0.475009 -0.907455 0.477221 -0.901434 0.475908 0.475327 0.478026 -0.906861 0.462715 -0.878857 0.464563 -0.865041 0.473383 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 B F F F O H H H H H O H O H H H O H O H O H 4.2968 9.4040 9.3951 9.3968 8.8191 0.4738 0.4722 0.5296 0.5352 0.5250 8.9075 0.5228 8.9014 0.5241 0.5247 0.5220 8.9069 0.5373 8.8789 0.5354 8.8650 0.5266 5.0000 9.0000 9.0000 9.0000 8.0000 1.0000 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 0.7032 -0.4040 -0.3951 -0.3968 -0.8191 0.5262 0.5278 0.4704 0.4648 0.4750 -0.9075 0.4772 -0.9014 0.4759 0.4753 0.4780 -0.9069 0.4627 -0.8789 0.4646 -0.8650 0.4734 3.6673 1.0026 1.0039 0.9992 1.8109 0.7439 0.7413 0.7632 0.8080 0.7599 1.6631 0.7998 1.6719 0.7586 0.7593 0.7957 1.6476 0.7743 1.6717 0.7874 1.6965 0.7652 3.6673 1.0026 1.0039 0.9992 1.8109 0.7439 0.7413 0.7632 0.8080 0.7599 1.6631 0.7998 1.6719 0.7586 0.7593 0.7957 1.6476 0.7743 1.6717 0.7874 1.6965 0.7652 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.9142 0.9613 0.9548 0.7653 0.5032 0.4873 0.2350 0.2479 0.7654 0.6609 0.1488 0.7582 0.6158 0.7585 0.1820 0.7583 0.6373 0.1571 0.7655 0.7363 0.7540 0 1 0 2 0 3 0 4 4 5 4 6 5 12 6 10 7 18 8 16 8 18 9 20 10 11 10 14 11 16 12 13 12 15 15 20 16 17 18 19 20 21 -0.007797218 -781.663916622636 -11.65312 10.98065 -0.67248 -5.86857 4.30386 -1.56471 -0.19188 0.70289 0.51100 1.77811 4.51959 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 21 B F F F O H 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 4 3 4 3 4 4 4 3 4 3 4 3 4 163.80260959999998 AuxInfo=1/0/N:1,2,3,4,5;19;17;21;11;13/E:(2,3,4);;;;;/CRV:1.4,5.3;;;;;/rA:22nB4FFFO3HHHHHOHOHHHOHOHOH/rB:s1;s1;s1;s1;s5;s5;;;;;s11;;s13;s11;s13;s9;s17;s8;s19;s10;s21;/rC:1.1061,.2865,-.0609;.1833,.9553,.7534;1.3959,1.0531,-1.182;2.2534,.0136,.6729;.5462,-1.0218,-.5267;.4171,-1.7398,.2064;-.2837,-1.0025,-1.1593;-3.1666,1.7712,.0973;-2.0284,1.9038,-1.7799;.1639,-.5476,3.406;-1.4297,-1.0135,-2.0523;-1.5807,-.0648,-2.3138;.2608,-2.7511,1.2766;.9887,-3.3777,1.1898;-1.1562,-1.4592,-2.8625;.4482,-2.2532,2.1103;-1.7443,1.5487,-2.6512;-.8288,1.8349,-2.7377;-2.4533,2.374,-.139;-1.6829,2.0105,.3127;.814,-1.2573,3.4543;1.6361,-.8354,3.1815; 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 622 RIJ-ON(X) (HFX calculated with O(N)) on functions 622 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 92 Dim 174 ENuc 662.0685607379 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 2.053e-02 Time for diagonalization 0.010 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.008 sec Total time needed 0.019 sec 0 1 pbeh-3c DEFGRID2 loosescf smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 cpcm smd true smdsolvent "WATER" 163.80260959999998 AuxInfo=1/0/N:1,2,3,4,5;19;17;21;11;13/E:(2,3,4);;;;;/CRV:1.4,5.3;;;;;/rA:22nB4FFFO3HHHHHOHOHHHOHOHOH/rB:s1;s1;s1;s1;s5;s5;;;;;s11;;s13;s11;s13;s9;s17;s8;s19;s10;s21;/rC:1.1061,.2865,-.0609;.1833,.9553,.7534;1.3959,1.0531,-1.182;2.2534,.0136,.6729;.5462,-1.0218,-.5267;.4171,-1.7398,.2064;-.2837,-1.0025,-1.1593;-3.1666,1.7712,.0973;-2.0284,1.9038,-1.7799;.1639,-.5476,3.406;-1.4297,-1.0135,-2.0523;-1.5807,-.0648,-2.3138;.2608,-2.7511,1.2766;.9887,-3.3777,1.1898;-1.1562,-1.4592,-2.8625;.4482,-2.2532,2.1103;-1.7443,1.5487,-2.6512;-.8288,1.8349,-2.7377;-2.4533,2.374,-.139;-1.6829,2.0105,.3127;.814,-1.2573,3.4543;1.6361,-.8354,3.1815; 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 1588 GEPOL Volume 1051.0830 GEPOL Surface-area 794.2834 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.3s -781.72535661 662.06856074 -1443.79391735 -2403.14652740 959.35261005 -0.06622393 -1558.64592681 776.92057019 2.00618440 45.999998887410 45.999998887410 91.999997774820 -49.232179603749 -4.183840276188 -53.416019879936 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 0.0000 0.0000 -681.6798 -681.5942 -681.5828 -531.0782 -530.6633 -530.5898 -530.5366 -530.5092 -530.2541 -192.2297 -35.6584 -34.3498 -34.3267 -31.4210 -30.7695 -30.6218 -30.4321 -30.2120 -29.9323 -17.6880 -17.3589 -16.3095 -16.2739 -16.2183 -16.2002 -15.9940 -15.9136 -15.2787 -14.9975 -13.5622 -13.1310 -12.9783 -12.8551 -12.6839 -12.4993 -12.3008 -12.2484 -12.0619 -11.8765 -11.5152 -11.1517 -10.6388 -10.4370 -10.3147 -10.2970 -10.1070 3.0849 3.4589 4.3923 4.8635 5.1292 5.8962 6.1060 6.9164 7.2263 8.1286 8.2345 8.2909 8.6614 9.3321 10.3279 10.4950 11.4973 12.9130 14.0645 14.8999 22.0116 22.3097 22.5093 23.3693 23.9046 23.9821 24.5328 24.9799 25.1589 25.5718 26.2483 26.5068 26.8783 27.1544 27.5834 27.7986 28.1963 28.6784 29.4370 29.8037 30.4546 30.7877 31.0932 31.4056 31.5612 31.7368 32.0173 32.2722 32.5956 32.8643 33.3342 33.4845 33.8673 34.2928 34.4845 34.5744 35.3282 35.4851 36.2492 36.5115 36.7939 37.5133 37.9687 38.2789 40.1574 41.1609 42.3636 45.0991 46.0210 46.4359 47.1427 47.4624 47.7635 47.8993 47.9576 48.0080 48.0660 48.1749 48.2437 48.3243 48.4065 48.5683 48.6115 48.7944 48.8910 48.9963 49.1625 49.6613 49.8720 51.7497 51.9995 52.4491 52.8986 53.1466 53.6565 56.1163 57.0710 60.4242 64.9581 65.6292 66.8933 67.2222 68.1288 68.6430 69.1537 69.7100 69.9847 72.4916 72.6761 74.3143 74.6491 75.5317 77.0113 80.7290 82.6242 88.0058 88.9103 89.0242 270.3274 687.3492 688.0525 691.8303 694.3153 695.9641 698.6569 890.4426 891.4582 899.2932 0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 B F F F O H H H H H O H O H H H O H O H O H 0.702129 -0.403086 -0.395113 -0.396691 -0.819202 0.526248 0.527783 0.470472 0.464990 0.475111 -0.907595 0.477108 -0.901361 0.475645 0.474902 0.478058 -0.906751 0.462816 -0.878535 0.464617 -0.865076 0.473531 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 B F F F O H H H H H O H O H H H O H O H O H 4.2979 9.4031 9.3951 9.3967 8.8192 0.4738 0.4722 0.5295 0.5350 0.5249 8.9076 0.5229 8.9014 0.5244 0.5251 0.5219 8.9068 0.5372 8.8785 0.5354 8.8651 0.5265 5.0000 9.0000 9.0000 9.0000 8.0000 1.0000 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 0.7021 -0.4031 -0.3951 -0.3967 -0.8192 0.5262 0.5278 0.4705 0.4650 0.4751 -0.9076 0.4771 -0.9014 0.4756 0.4749 0.4781 -0.9068 0.4628 -0.8785 0.4646 -0.8651 0.4735 3.6689 1.0036 1.0038 0.9994 1.8109 0.7439 0.7416 0.7631 0.8077 0.7600 1.6628 0.7998 1.6720 0.7589 0.7597 0.7956 1.6480 0.7741 1.6722 0.7872 1.6967 0.7650 3.6689 1.0036 1.0038 0.9994 1.8109 0.7439 0.7416 0.7631 0.8077 0.7600 1.6628 0.7998 1.6720 0.7589 0.7597 0.7956 1.6480 0.7741 1.6722 0.7872 1.6967 0.7650 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.9155 0.9616 0.9550 0.7649 0.5035 0.4877 0.2349 0.2478 0.7653 0.6606 0.1489 0.7579 0.6151 0.7589 0.1827 0.7585 0.6370 0.1573 0.7656 0.7368 0.7539 0 1 0 2 0 3 0 4 4 5 4 6 5 12 6 10 7 18 8 16 8 18 9 20 10 11 10 14 11 16 12 13 12 15 15 20 16 17 18 19 20 21 -0.007799629 -781.663924794012 -11.68419 11.00597 -0.67821 -5.81705 4.28072 -1.53632 -0.22518 0.73604 0.51086 1.75535 4.46174 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 21 B F F F O H 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 4 3 4 3 4 4 4 3 4 3 4 3 4 163.80260959999998 AuxInfo=1/0/N:1,2,3,4,5;19;17;21;11;13/E:(2,3,4);;;;;/CRV:1.4,5.3;;;;;/rA:22nB4FFFO3HHHHHOHOHHHOHOHOH/rB:s1;s1;s1;s1;s5;s5;;;;;s11;;s13;s11;s13;s9;s17;s8;s19;s10;s21;/rC:1.1061,.2865,-.0609;.1833,.9553,.7534;1.3959,1.0531,-1.182;2.2534,.0136,.6729;.5462,-1.0218,-.5267;.4171,-1.7398,.2064;-.2837,-1.0025,-1.1593;-3.1666,1.7712,.0973;-2.0284,1.9038,-1.7799;.1639,-.5476,3.406;-1.4297,-1.0135,-2.0523;-1.5807,-.0648,-2.3138;.2608,-2.7511,1.2766;.9887,-3.3777,1.1898;-1.1562,-1.4592,-2.8625;.4482,-2.2532,2.1103;-1.7443,1.5487,-2.6512;-.8288,1.8349,-2.7377;-2.4533,2.374,-.139;-1.6829,2.0105,.3127;.814,-1.2573,3.4543;1.6361,-.8354,3.1815; 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 622 RIJ-ON(X) (HFX calculated with O(N)) on functions 622 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 92 Dim 174 ENuc 662.0685607379 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 2.053e-02 Time for diagonalization 0.012 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.008 sec Total time needed 0.021 sec 0 1 pbeh-3c DEFGRID2 loosescf smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 cpcm smd true smdsolvent "WATER" 163.80260959999998 AuxInfo=1/0/N:1,2,3,4,5;19;17;21;11;13/E:(2,3,4);;;;;/CRV:1.4,5.3;;;;;/rA:22nB4FFFO3HHHHHOHOHHHOHOHOH/rB:s1;s1;s1;s1;s5;s5;;;;;s11;;s13;s11;s13;s9;s17;s8;s19;s10;s21;/rC:1.1061,.2865,-.0609;.1833,.9553,.7534;1.3959,1.0531,-1.182;2.2534,.0136,.6729;.5462,-1.0218,-.5267;.4171,-1.7398,.2064;-.2837,-1.0025,-1.1593;-3.1666,1.7712,.0973;-2.0284,1.9038,-1.7799;.1639,-.5476,3.406;-1.4297,-1.0135,-2.0523;-1.5807,-.0648,-2.3138;.2608,-2.7511,1.2766;.9887,-3.3777,1.1898;-1.1562,-1.4592,-2.8625;.4482,-2.2532,2.1103;-1.7443,1.5487,-2.6512;-.8288,1.8349,-2.7377;-2.4533,2.374,-.139;-1.6829,2.0105,.3127;.814,-1.2573,3.4543;1.6361,-.8354,3.1815; 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 1588 GEPOL Volume 1051.0830 GEPOL Surface-area 794.2834 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.3s -781.72537561 662.06856074 -1443.79393635 -2403.14703380 959.35309745 -0.06622472 -1558.64708608 776.92171048 2.00618295 45.999998889422 45.999998889422 91.999997778844 -49.232212375872 -4.183840993534 -53.416053369406 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 0.0000 0.0000 -681.6813 -681.5979 -681.5835 -531.0698 -530.6599 -530.5946 -530.5446 -530.5070 -530.2567 -192.2277 -35.6588 -34.3506 -34.3271 -31.4192 -30.7698 -30.6217 -30.4324 -30.2123 -29.9336 -17.6870 -17.3572 -16.3106 -16.2755 -16.2178 -16.1994 -15.9949 -15.9137 -15.2790 -14.9979 -13.5630 -13.1315 -12.9786 -12.8555 -12.6841 -12.4995 -12.3009 -12.2490 -12.0623 -11.8772 -11.5159 -11.1507 -10.6391 -10.4365 -10.3145 -10.2980 -10.1081 3.0848 3.4589 4.3922 4.8633 5.1290 5.8965 6.1062 6.9166 7.2262 8.1286 8.2342 8.2911 8.6612 9.3315 10.3281 10.4956 11.4988 12.9136 14.0652 14.9005 22.0120 22.3095 22.5092 23.3696 23.9047 23.9821 24.5322 24.9793 25.1588 25.5713 26.2487 26.5067 26.8783 27.1542 27.5829 27.7985 28.1961 28.6781 29.4376 29.8038 30.4547 30.7881 31.0932 31.4056 31.5612 31.7366 32.0163 32.2713 32.5954 32.8642 33.3339 33.4836 33.8668 34.2925 34.4841 34.5741 35.3279 35.4850 36.2489 36.5112 36.7935 37.5130 37.9682 38.2786 40.1577 41.1609 42.3641 45.0993 46.0210 46.4362 47.1430 47.4623 47.7635 47.8995 47.9564 48.0073 48.0666 48.1751 48.2438 48.3248 48.4068 48.5677 48.6107 48.7943 48.8911 48.9960 49.1616 49.6613 49.8714 51.7495 51.9992 52.4500 52.8985 53.1462 53.6562 56.1160 57.0713 60.4258 64.9588 65.6296 66.8941 67.2226 68.1279 68.6423 69.1535 69.7100 69.9854 72.4923 72.6765 74.3133 74.6484 75.5304 77.0122 80.7302 82.6258 88.0060 88.9106 89.0246 270.3291 687.3497 688.0530 691.8295 694.3142 695.9604 698.6604 890.4412 891.4563 899.2915 -0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 B F F F O H H H H H O H O H H H O H O H O H 0.702191 -0.403109 -0.395170 -0.396715 -0.819028 0.526215 0.527752 0.470463 0.465005 0.475082 -0.907749 0.477154 -0.901461 0.475660 0.474936 0.478093 -0.906777 0.462837 -0.878491 0.464610 -0.865024 0.473526 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 B F F F O H H H H H O H O H H H O H O H O H 4.2978 9.4031 9.3952 9.3967 8.8190 0.4738 0.4722 0.5295 0.5350 0.5249 8.9077 0.5228 8.9015 0.5243 0.5251 0.5219 8.9068 0.5372 8.8785 0.5354 8.8650 0.5265 5.0000 9.0000 9.0000 9.0000 8.0000 1.0000 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 0.7022 -0.4031 -0.3952 -0.3967 -0.8190 0.5262 0.5278 0.4705 0.4650 0.4751 -0.9077 0.4772 -0.9015 0.4757 0.4749 0.4781 -0.9068 0.4628 -0.8785 0.4646 -0.8650 0.4735 3.6688 1.0035 1.0037 0.9993 1.8112 0.7440 0.7416 0.7631 0.8077 0.7600 1.6626 0.7998 1.6719 0.7588 0.7596 0.7956 1.6479 0.7741 1.6723 0.7872 1.6968 0.7650 3.6688 1.0035 1.0037 0.9993 1.8112 0.7440 0.7416 0.7631 0.8077 0.7600 1.6626 0.7998 1.6719 0.7588 0.7596 0.7956 1.6479 0.7741 1.6723 0.7872 1.6968 0.7650 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9155 0.9616 0.9550 0.7649 0.5036 0.4878 0.2348 0.2477 0.7653 0.6605 0.1489 0.7579 0.6151 0.7589 0.1827 0.7585 0.6369 0.1574 0.7656 0.7368 0.7539 0 1 0 2 0 3 0 4 4 5 4 6 5 12 6 10 7 18 8 16 8 18 9 20 10 11 10 14 11 16 12 13 12 15 15 20 16 17 18 19 20 21 -0.007799629 -781.663943786992 -11.68419 11.00615 -0.67804 -5.81705 4.28086 -1.53619 -0.22518 0.73609 0.51092 1.75518 4.46131