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:.9405,.5471,.0938;-.0039,.702,1.1075;.8016,1.5652,-.8526;2.218,.5544,.6332;.7444,-.7531,-.6243;.6972,-1.5973,-.0273;-.0229,-.786,-1.3356;-1.0803,2.5888,-.8315;-2.7659,1.2875,-1.1212;1.9939,-1.1799,3.0408;-1.0478,-.8742,-2.3451;-1.8554,-.381,-2.0302;.636,-2.7873,.8569;1.39,-3.3507,.6488;-.7332,-.3817,-3.1109;.8231,-2.4279,1.7584;-3.1561,.4639,-1.4892;-3.6331,.7497,-2.2748;-1.9695,2.703,-.4734;-1.8654,2.4717,.4564;1.166,-1.6347,3.2394;.5122,-.9253,3.2615; 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 664.1970999852 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 2.038e-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 0.009 sec Total time needed 0.036 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:.9405,.5471,.0938;-.0039,.702,1.1075;.8016,1.5652,-.8526;2.218,.5544,.6332;.7444,-.7531,-.6243;.6972,-1.5973,-.0273;-.0229,-.786,-1.3356;-1.0803,2.5888,-.8315;-2.7659,1.2875,-1.1212;1.9939,-1.1799,3.0408;-1.0478,-.8742,-2.3451;-1.8554,-.381,-2.0302;.636,-2.7873,.8569;1.39,-3.3507,.6488;-.7332,-.3817,-3.1109;.8231,-2.4279,1.7584;-3.1561,.4639,-1.4892;-3.6331,.7497,-2.2748;-1.9695,2.703,-.4734;-1.8654,2.4717,.4564;1.166,-1.6347,3.2394;.5122,-.9253,3.2615; 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 1052.0140 GEPOL Surface-area 792.8370 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.3s -781.72639012 664.19709999 -1445.92349011 -2407.65050747 961.72701736 -0.06440955 -1558.64691877 776.92052865 2.00618578 45.999991045781 45.999991045781 91.999982091563 -49.231802392341 -4.184686694375 -53.416489086717 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 -681.7377 -681.6017 -681.5680 -531.0677 -530.6790 -530.5802 -530.5457 -530.5283 -530.2274 -192.2311 -35.6816 -34.4064 -34.3070 -31.4092 -30.7625 -30.6204 -30.4317 -30.2034 -29.9200 -17.6818 -17.3442 -16.3123 -16.2996 -16.1802 -16.1068 -16.0158 -15.9930 -15.2694 -15.0281 -13.5988 -13.1359 -13.0864 -12.8960 -12.6565 -12.4841 -12.2806 -12.2483 -12.0410 -11.8685 -11.5360 -11.1847 -10.6076 -10.4352 -10.3214 -10.2858 -10.1088 3.1366 3.4993 4.4196 4.8625 5.1717 5.8757 6.2164 6.9193 7.1567 7.8865 8.3791 8.4989 8.7494 9.4086 10.1537 10.4874 11.4988 13.0783 14.0088 14.9650 22.0464 22.5034 22.8018 22.9904 23.5105 23.8425 24.1483 25.1630 25.2612 25.4086 26.3296 26.6391 26.9675 27.2490 27.3247 28.2704 28.3663 28.6483 29.8267 29.8448 30.1570 30.7103 31.3220 31.4885 31.5764 31.8264 32.1574 32.3337 32.4967 32.7800 33.4156 33.5687 33.8211 34.0205 34.3725 34.7284 34.8878 35.7479 35.9587 36.4829 37.2017 37.6670 38.0479 38.4382 40.4903 41.2261 41.8664 45.0723 45.9335 46.0938 47.0902 47.2670 47.6850 47.8850 47.9834 48.1019 48.1357 48.2292 48.2982 48.3848 48.4616 48.6462 48.6925 48.8026 48.9497 49.0275 49.1827 49.3480 49.9722 51.8096 52.0714 52.2948 52.7791 53.3014 53.8797 56.0006 57.2087 60.5211 64.8691 65.5121 66.8068 67.2025 68.5900 68.7896 69.3593 69.6334 70.0400 72.4056 72.6655 74.4290 74.6651 75.7162 77.1271 80.6680 82.6203 87.8994 88.9650 89.0331 270.2274 687.2914 688.1359 691.9839 694.3910 695.9221 698.7092 890.5344 891.4275 899.3160 -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 0.698210 -0.401500 -0.403683 -0.391001 -0.819602 0.525296 0.530825 0.470016 0.465654 0.474991 -0.907958 0.479567 -0.901588 0.475535 0.474139 0.477696 -0.909025 0.464391 -0.879413 0.468621 -0.865148 0.473978 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 4.3018 9.4015 9.4037 9.3910 8.8196 0.4747 0.4692 0.5300 0.5343 0.5250 8.9080 0.5204 8.9016 0.5245 0.5259 0.5223 8.9090 0.5356 8.8794 0.5314 8.8651 0.5260 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 0.6982 -0.4015 -0.4037 -0.3910 -0.8196 0.5253 0.5308 0.4700 0.4657 0.4750 -0.9080 0.4796 -0.9016 0.4755 0.4741 0.4777 -0.9090 0.4644 -0.8794 0.4686 -0.8651 0.4740 3.6776 1.0022 0.9987 1.0089 1.8111 0.7450 0.7370 0.7827 0.8077 0.7610 1.6636 0.7978 1.6710 0.7590 0.7607 0.7959 1.6429 0.7687 1.6770 0.7696 1.6968 0.7638 3.6776 1.0022 0.9987 1.0089 1.8111 0.7450 0.7370 0.7827 0.8077 0.7610 1.6636 0.7978 1.6710 0.7590 0.7607 0.7959 1.6429 0.7687 1.6770 0.7696 1.6968 0.7638 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9426 0.9119 0.9739 0.7665 0.5051 0.4847 0.2344 0.2462 0.7315 0.6568 0.1510 0.7564 0.6111 0.7588 0.1849 0.7586 0.6376 0.1572 0.7697 0.7595 0.7548 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 -0.007843907 -781.663723495454 -9.82034 9.54952 -0.27082 -7.17862 6.63198 -0.54664 -2.50549 1.89677 -0.60872 0.86180 2.19051 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:.9432,.5456,.0932;-.0006,.703,1.1072;.8065,1.5636,-.8535;2.2208,.5501,.6326;.7429,-.7546,-.6239;.6972,-1.5986,-.0272;-.0249,-.7869,-1.3346;-1.0848,2.5896,-.8293;-2.7681,1.2903,-1.124;1.9946,-1.1847,3.0478;-1.0493,-.8734,-2.3446;-1.8558,-.3774,-2.0317;.6386,-2.7893,.8564;1.3951,-3.3494,.6493;-.7323,-.3831,-3.1116;.8229,-2.4295,1.7582;-3.1567,.4647,-1.4895;-3.6339,.7473,-2.2763;-1.9737,2.7073,-.4743;-1.8727,2.4782,.4558;1.1647,-1.6354,3.2399;.5158,-.9231,3.2607; 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 663.9530589862 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 2.038e-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:.9432,.5456,.0932;-.0006,.703,1.1072;.8065,1.5636,-.8535;2.2208,.5501,.6326;.7429,-.7546,-.6239;.6972,-1.5986,-.0272;-.0249,-.7869,-1.3346;-1.0848,2.5896,-.8293;-2.7681,1.2903,-1.124;1.9946,-1.1847,3.0478;-1.0493,-.8734,-2.3446;-1.8558,-.3774,-2.0317;.6386,-2.7893,.8564;1.3951,-3.3494,.6493;-.7323,-.3831,-3.1116;.8229,-2.4295,1.7582;-3.1567,.4647,-1.4895;-3.6339,.7473,-2.2763;-1.9737,2.7073,-.4743;-1.8727,2.4782,.4558;1.1647,-1.6354,3.2399;.5158,-.9231,3.2607; 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 1585 GEPOL Volume 1052.3057 GEPOL Surface-area 793.3561 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.3s -781.72624164 663.95305899 -1445.67930062 -2407.16718498 961.48788436 -0.06451587 -1558.65433636 776.92809472 2.00617579 45.999991384840 45.999991384840 91.999982769681 -49.232931917588 -4.184702131648 -53.417634049236 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 -681.7357 -681.5964 -681.5677 -531.0629 -530.6671 -530.5849 -530.5445 -530.5236 -530.2298 -192.2291 -35.6787 -34.4038 -34.3036 -31.4087 -30.7698 -30.6276 -30.4380 -30.2090 -29.9207 -17.6799 -17.3468 -16.3166 -16.2963 -16.1903 -16.1134 -16.0138 -15.9935 -15.2683 -15.0268 -13.5954 -13.1317 -13.0860 -12.8945 -12.6588 -12.4853 -12.2793 -12.2486 -12.0412 -11.8707 -11.5334 -11.1803 -10.6091 -10.4365 -10.3235 -10.2859 -10.1107 3.1395 3.5000 4.4167 4.8655 5.1690 5.8887 6.2176 6.9189 7.1559 7.8862 8.3752 8.4986 8.7457 9.4104 10.1609 10.4915 11.5007 13.0759 14.0114 14.9679 22.0488 22.5024 22.8031 22.9938 23.5154 23.8445 24.1421 25.1674 25.2686 25.4117 26.3284 26.6563 26.9717 27.2592 27.3212 28.2697 28.3690 28.6440 29.8268 29.8426 30.1527 30.7156 31.3144 31.4923 31.5772 31.8296 32.1562 32.3321 32.4926 32.7735 33.4119 33.5616 33.8204 34.0256 34.3688 34.7146 34.8837 35.7470 35.9472 36.4840 37.1993 37.6573 38.0415 38.4265 40.4781 41.2223 41.8780 45.0750 45.9388 46.1017 47.0949 47.2735 47.6809 47.8826 47.9817 48.1013 48.1373 48.2253 48.2926 48.3811 48.4571 48.6434 48.6878 48.7979 48.9423 49.0254 49.1872 49.3502 49.9738 51.8050 52.0719 52.3017 52.7847 53.2938 53.8710 55.9951 57.2095 60.5182 64.9134 65.5248 66.8062 67.2004 68.5922 68.7860 69.3515 69.6294 70.0360 72.4682 72.6828 74.4099 74.6613 75.7223 77.1425 80.6832 82.6183 87.8964 88.9628 89.0343 270.2252 687.3013 688.1411 691.9809 694.3790 695.9289 698.7118 890.5363 891.4258 899.3158 -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 0.698246 -0.401603 -0.403613 -0.391196 -0.819727 0.525323 0.530829 0.469925 0.465660 0.474882 -0.907998 0.479551 -0.901596 0.475554 0.474151 0.477788 -0.908858 0.464438 -0.879142 0.468634 -0.865179 0.473932 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 4.3018 9.4016 9.4036 9.3912 8.8197 0.4747 0.4692 0.5301 0.5343 0.5251 8.9080 0.5204 8.9016 0.5244 0.5258 0.5222 8.9089 0.5356 8.8791 0.5314 8.8652 0.5261 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 0.6982 -0.4016 -0.4036 -0.3912 -0.8197 0.5253 0.5308 0.4699 0.4657 0.4749 -0.9080 0.4796 -0.9016 0.4756 0.4742 0.4778 -0.9089 0.4644 -0.8791 0.4686 -0.8652 0.4739 3.6776 1.0020 0.9986 1.0087 1.8109 0.7450 0.7370 0.7826 0.8077 0.7610 1.6635 0.7978 1.6711 0.7590 0.7607 0.7957 1.6432 0.7687 1.6771 0.7694 1.6967 0.7639 3.6776 1.0020 0.9986 1.0087 1.8109 0.7450 0.7370 0.7826 0.8077 0.7610 1.6635 0.7978 1.6711 0.7590 0.7607 0.7957 1.6432 0.7687 1.6771 0.7694 1.6967 0.7639 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.9427 0.9126 0.9737 0.7663 0.5052 0.4846 0.2342 0.2462 0.7321 0.6570 0.1508 0.7567 0.6109 0.7588 0.1850 0.7586 0.6378 0.1568 0.7696 0.7597 0.7548 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 -0.007836202 -781.663711892778 -9.84486 9.57089 -0.27398 -7.16516 6.62179 -0.54337 -2.49860 1.89211 -0.60649 0.85916 2.18380 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:.9473,.5426,.0921;.006,.7032,1.1081;.8117,1.5605,-.8542;2.2261,.542,.6293;.7405,-.7574,-.6237;.6993,-1.6014,-.0276;-.0281,-.789,-1.3335;-1.0914,2.595,-.8272;-2.774,1.293,-1.1261;1.9962,-1.1914,3.0584;-1.0513,-.8724,-2.3444;-1.8575,-.3765,-2.0304;.6444,-2.7923,.8578;1.4024,-3.35,.6499;-.7336,-.3812,-3.1109;.8288,-2.4322,1.7593;-3.1589,.4669,-1.4943;-3.6339,.7489,-2.2826;-1.9815,2.7145,-.478;-1.886,2.491,.4538;1.1636,-1.6376,3.2447;.5193,-.9221,3.2606; 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 663.4138082911 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 2.039e-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:.9473,.5426,.0921;.006,.7032,1.1081;.8117,1.5605,-.8542;2.2261,.542,.6293;.7405,-.7574,-.6237;.6993,-1.6014,-.0276;-.0281,-.789,-1.3335;-1.0914,2.595,-.8272;-2.774,1.293,-1.1261;1.9962,-1.1914,3.0584;-1.0513,-.8724,-2.3444;-1.8575,-.3765,-2.0304;.6444,-2.7923,.8578;1.4024,-3.35,.6499;-.7336,-.3812,-3.1109;.8288,-2.4322,1.7593;-3.1589,.4669,-1.4943;-3.6339,.7489,-2.2826;-1.9815,2.7145,-.478;-1.886,2.491,.4538;1.1636,-1.6376,3.2447;.5193,-.9221,3.2606; 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 1591 GEPOL Volume 1053.0341 GEPOL Surface-area 794.6688 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.2s -781.72604934 663.41380829 -1445.13985763 -2406.09994463 960.96008700 -0.06459783 -1558.65780076 776.93175142 2.00617081 45.999993169044 45.999993169044 91.999986338089 -49.233527709049 -4.184623163230 -53.418150872278 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 -681.7312 -681.5892 -681.5653 -531.0608 -530.6599 -530.5841 -530.5443 -530.5240 -530.2344 -192.2260 -35.6737 -34.4003 -34.2978 -31.4070 -30.7728 -30.6316 -30.4415 -30.2125 -29.9223 -17.6772 -17.3529 -16.3161 -16.2966 -16.1945 -16.1187 -16.0095 -15.9959 -15.2657 -15.0247 -13.5885 -13.1227 -13.0839 -12.8931 -12.6592 -12.4871 -12.2772 -12.2479 -12.0404 -11.8718 -11.5290 -11.1736 -10.6090 -10.4370 -10.3266 -10.2861 -10.1121 3.1399 3.4964 4.4105 4.8657 5.1667 5.8991 6.2144 6.9162 7.1517 7.8789 8.3680 8.4949 8.7373 9.4095 10.1652 10.4955 11.5033 13.0696 14.0147 14.9694 22.0442 22.5064 22.8006 22.9975 23.5184 23.8460 24.1416 25.1719 25.2752 25.4116 26.3288 26.6710 26.9683 27.2699 27.3084 28.2669 28.3663 28.6353 29.8232 29.8424 30.1492 30.7172 31.3059 31.4916 31.5828 31.8291 32.1523 32.3252 32.4860 32.7649 33.4078 33.5457 33.8194 34.0355 34.3604 34.6956 34.8736 35.7380 35.9252 36.4854 37.1941 37.6294 38.0233 38.4003 40.4560 41.2188 41.8945 45.0843 45.9437 46.1061 47.0998 47.2827 47.6781 47.8782 47.9781 48.1001 48.1372 48.2234 48.2899 48.3753 48.4539 48.6370 48.6854 48.7950 48.9347 49.0249 49.1891 49.3431 49.9725 51.7965 52.0769 52.3053 52.7963 53.2843 53.8634 55.9875 57.2089 60.5107 64.9440 65.5208 66.8102 67.1901 68.5681 68.7924 69.3286 69.6194 70.0289 72.5003 72.6891 74.3890 74.6432 75.7462 77.1527 80.6969 82.6078 87.8929 88.9609 89.0297 270.2243 687.2998 688.1295 691.9653 694.3632 695.9181 698.7031 890.5422 891.4175 899.3127 -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 0.698338 -0.401767 -0.403416 -0.391583 -0.819940 0.525350 0.530917 0.469788 0.465671 0.474753 -0.908131 0.479688 -0.901491 0.475519 0.474142 0.477674 -0.908700 0.464567 -0.878684 0.468691 -0.865187 0.473802 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 4.3017 9.4018 9.4034 9.3916 8.8199 0.4746 0.4691 0.5302 0.5343 0.5252 8.9081 0.5203 8.9015 0.5245 0.5259 0.5223 8.9087 0.5354 8.8787 0.5313 8.8652 0.5262 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 0.6983 -0.4018 -0.4034 -0.3916 -0.8199 0.5254 0.5309 0.4698 0.4657 0.4748 -0.9081 0.4797 -0.9015 0.4755 0.4741 0.4777 -0.9087 0.4646 -0.8787 0.4687 -0.8652 0.4738 3.6775 1.0016 0.9986 1.0082 1.8104 0.7450 0.7369 0.7823 0.8076 0.7610 1.6633 0.7976 1.6711 0.7590 0.7607 0.7958 1.6434 0.7686 1.6773 0.7691 1.6965 0.7640 3.6775 1.0016 0.9986 1.0082 1.8104 0.7450 0.7369 0.7823 0.8076 0.7610 1.6633 0.7976 1.6711 0.7590 0.7607 0.7958 1.6434 0.7686 1.6773 0.7691 1.6965 0.7640 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.9430 0.9138 0.9732 0.7658 0.5056 0.4844 0.2339 0.2463 0.7330 0.6574 0.1503 0.7569 0.6107 0.7588 0.1851 0.7587 0.6383 0.1565 0.7695 0.7601 0.7549 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 -0.007820431 -781.663739981386 -9.88410 9.60297 -0.28113 -7.13351 6.60227 -0.53124 -2.48474 1.88437 -0.60037 0.84952 2.15931 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:.9495,.5396,.0923;.0108,.7031,1.1102;.8147,1.5581,-.8532;2.2292,.5337,.6275;.7375,-.7598,-.6233;.6988,-1.6038,-.0278;-.0312,-.7897,-1.333;-1.0959,2.5997,-.8264;-2.7772,1.3002,-1.1351;2.0003,-1.1982,3.0681;-1.055,-.8715,-2.3427;-1.8603,-.3716,-2.0323;.653,-2.7965,.8582;1.4154,-3.3492,.6529;-.7341,-.3842,-3.1103;.8314,-2.4356,1.7605;-3.1616,.4715,-1.4972;-3.6372,.7478,-2.2872;-1.9875,2.7227,-.4814;-1.8981,2.5014,.4515;1.1641,-1.6411,3.2484;.5228,-.9224,3.2621; 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 662.9129314899 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 2.039e-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:.9495,.5396,.0923;.0108,.7031,1.1102;.8147,1.5581,-.8532;2.2292,.5337,.6275;.7375,-.7598,-.6233;.6988,-1.6038,-.0278;-.0312,-.7897,-1.333;-1.0959,2.5997,-.8264;-2.7772,1.3002,-1.1351;2.0003,-1.1982,3.0681;-1.055,-.8715,-2.3427;-1.8603,-.3716,-2.0323;.653,-2.7965,.8582;1.4154,-3.3492,.6529;-.7341,-.3842,-3.1103;.8314,-2.4356,1.7605;-3.1616,.4715,-1.4972;-3.6372,.7478,-2.2872;-1.9875,2.7227,-.4814;-1.8981,2.5014,.4515;1.1641,-1.6411,3.2484;.5228,-.9224,3.2621; 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 1053.6438 GEPOL Surface-area 795.7866 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.2s -781.72590886 662.91293149 -1444.63884035 -2405.11450881 960.47566847 -0.06472191 -1558.65400443 776.92809557 2.00617536 45.999994590254 45.999994590254 91.999989180508 -49.233193959868 -4.184500346292 -53.417694306160 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 -681.7296 -681.5845 -681.5627 -531.0601 -530.6546 -530.5824 -530.5448 -530.5241 -530.2371 -192.2235 -35.6710 -34.3991 -34.2932 -31.4055 -30.7664 -30.6288 -30.4388 -30.2106 -29.9251 -17.6752 -17.3595 -16.3135 -16.2969 -16.1856 -16.1183 -16.0079 -15.9970 -15.2634 -15.0243 -13.5825 -13.1142 -13.0809 -12.8900 -12.6570 -12.4854 -12.2741 -12.2467 -12.0391 -11.8738 -11.5257 -11.1696 -10.6100 -10.4327 -10.3266 -10.2850 -10.1159 3.1379 3.4903 4.4049 4.8629 5.1640 5.9004 6.2065 6.9121 7.1486 7.8741 8.3587 8.4887 8.7310 9.4079 10.1639 10.5005 11.5029 13.0655 14.0164 14.9718 22.0410 22.5073 22.8047 23.0056 23.5208 23.8487 24.1334 25.1757 25.2816 25.4108 26.3251 26.6695 26.9721 27.2748 27.2956 28.2667 28.3662 28.6310 29.8162 29.8400 30.1464 30.7163 31.2919 31.4883 31.5825 31.8299 32.1505 32.3196 32.4818 32.7560 33.4022 33.5320 33.8182 34.0412 34.3580 34.6699 34.8604 35.7287 35.9103 36.4853 37.1896 37.5949 38.0042 38.3920 40.4398 41.2099 41.9001 45.0865 45.9553 46.1045 47.1036 47.2963 47.6795 47.8809 47.9798 48.0985 48.1380 48.2193 48.2953 48.3761 48.4524 48.6332 48.6824 48.7936 48.9297 49.0303 49.1954 49.3445 49.9712 51.7866 52.0732 52.3165 52.8105 53.2736 53.8535 55.9736 57.2069 60.5071 64.9371 65.4970 66.8138 67.1869 68.5780 68.7679 69.3354 69.6203 70.0296 72.4932 72.6620 74.3689 74.6286 75.7381 77.1525 80.7027 82.5989 87.8882 88.9652 89.0279 270.2261 687.2926 688.1152 691.9531 694.3407 695.9145 698.6954 890.5504 891.4081 899.3080 -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 0.698232 -0.401830 -0.403223 -0.391858 -0.820001 0.525415 0.531015 0.469695 0.465624 0.474653 -0.908183 0.479724 -0.901508 0.475489 0.474129 0.477531 -0.908482 0.464637 -0.878315 0.468720 -0.865173 0.473708 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 4.3018 9.4018 9.4032 9.3919 8.8200 0.4746 0.4690 0.5303 0.5344 0.5253 8.9082 0.5203 8.9015 0.5245 0.5259 0.5225 8.9085 0.5354 8.8783 0.5313 8.8652 0.5263 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 0.6982 -0.4018 -0.4032 -0.3919 -0.8200 0.5254 0.5310 0.4697 0.4656 0.4747 -0.9082 0.4797 -0.9015 0.4755 0.4741 0.4775 -0.9085 0.4646 -0.8783 0.4687 -0.8652 0.4737 3.6777 1.0014 0.9986 1.0077 1.8103 0.7451 0.7368 0.7822 0.8076 0.7611 1.6632 0.7976 1.6710 0.7591 0.7607 0.7960 1.6437 0.7685 1.6774 0.7688 1.6964 0.7641 3.6777 1.0014 0.9986 1.0077 1.8103 0.7451 0.7368 0.7822 0.8076 0.7611 1.6632 0.7976 1.6710 0.7591 0.7607 0.7960 1.6437 0.7685 1.6774 0.7688 1.6964 0.7641 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.9434 0.9147 0.9729 0.7655 0.5062 0.4841 0.2332 0.2465 0.7336 0.6577 0.1501 0.7572 0.6105 0.7588 0.1852 0.7587 0.6387 0.1562 0.7694 0.7604 0.7550 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 -0.007805782 -781.663758209909 -9.90794 9.62110 -0.28684 -7.10394 6.58094 -0.52301 -2.48798 1.88320 -0.60479 0.84946 2.15915 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:.9495,.5396,.0923;.0108,.7031,1.1102;.8147,1.5581,-.8532;2.2292,.5337,.6275;.7375,-.7598,-.6233;.6988,-1.6038,-.0278;-.0312,-.7897,-1.333;-1.0959,2.5997,-.8264;-2.7772,1.3002,-1.1351;2.0003,-1.1982,3.0681;-1.055,-.8715,-2.3427;-1.8603,-.3716,-2.0323;.653,-2.7965,.8582;1.4154,-3.3492,.6529;-.7341,-.3842,-3.1103;.8314,-2.4356,1.7605;-3.1616,.4715,-1.4972;-3.6372,.7478,-2.2872;-1.9875,2.7227,-.4814;-1.8981,2.5014,.4515;1.1641,-1.6411,3.2484;.5228,-.9224,3.2621; 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 662.9129314899 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 2.039e-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 0.021 sec Total time needed 0.032 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:.9495,.5396,.0923;.0108,.7031,1.1102;.8147,1.5581,-.8532;2.2292,.5337,.6275;.7375,-.7598,-.6233;.6988,-1.6038,-.0278;-.0312,-.7897,-1.333;-1.0959,2.5997,-.8264;-2.7772,1.3002,-1.1351;2.0003,-1.1982,3.0681;-1.055,-.8715,-2.3427;-1.8603,-.3716,-2.0323;.653,-2.7965,.8582;1.4154,-3.3492,.6529;-.7341,-.3842,-3.1103;.8314,-2.4356,1.7605;-3.1616,.4715,-1.4972;-3.6372,.7478,-2.2872;-1.9875,2.7227,-.4814;-1.8981,2.5014,.4515;1.1641,-1.6411,3.2484;.5228,-.9224,3.2621; 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 1053.6438 GEPOL Surface-area 795.7866 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.2s -781.72592988 662.91293149 -1444.63886137 -2405.11564037 960.47677900 -0.06472204 -1558.65521871 776.92928883 2.00617385 45.999994591620 45.999994591620 91.999989183240 -49.233229710810 -4.184501591694 -53.417731302504 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 -681.7300 -681.5856 -681.5626 -531.0590 -530.6592 -530.5813 -530.5450 -530.5281 -530.2378 -192.2233 -35.6710 -34.3991 -34.2932 -31.4051 -30.7671 -30.6300 -30.4397 -30.2108 -29.9254 -17.6751 -17.3593 -16.3132 -16.2969 -16.1869 -16.1197 -16.0080 -15.9972 -15.2634 -15.0244 -13.5826 -13.1147 -13.0812 -12.8902 -12.6576 -12.4859 -12.2742 -12.2470 -12.0393 -11.8740 -11.5257 -11.1694 -10.6101 -10.4339 -10.3279 -10.2854 -10.1162 3.1376 3.4900 4.4048 4.8627 5.1641 5.9000 6.2061 6.9122 7.1486 7.8740 8.3585 8.4886 8.7309 9.4076 10.1641 10.5005 11.5031 13.0657 14.0166 14.9719 22.0411 22.5071 22.8046 23.0052 23.5208 23.8485 24.1330 25.1754 25.2814 25.4106 26.3249 26.6689 26.9716 27.2747 27.2953 28.2665 28.3657 28.6308 29.8159 29.8397 30.1461 30.7153 31.2916 31.4879 31.5824 31.8296 32.1506 32.3194 32.4818 32.7559 33.4022 33.5318 33.8182 34.0413 34.3580 34.6699 34.8603 35.7287 35.9104 36.4853 37.1896 37.5947 38.0041 38.3919 40.4397 41.2098 41.9002 45.0866 45.9553 46.1046 47.1030 47.2954 47.6792 47.8807 47.9796 48.0985 48.1378 48.2189 48.2942 48.3752 48.4523 48.6327 48.6820 48.7934 48.9296 49.0302 49.1945 49.3440 49.9713 51.7863 52.0730 52.3164 52.8105 53.2735 53.8531 55.9734 57.2070 60.5074 64.9361 65.4959 66.8140 67.1869 68.5778 68.7681 69.3354 69.6204 70.0298 72.4922 72.6608 74.3685 74.6288 75.7379 77.1527 80.7028 82.5991 87.8883 88.9654 89.0280 270.2264 687.2906 688.1126 691.9516 694.3403 695.9141 698.6962 890.5498 891.4081 899.3076 -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 0.698239 -0.401843 -0.403222 -0.391865 -0.819984 0.525417 0.531016 0.469688 0.465623 0.474682 -0.908191 0.479722 -0.901483 0.475466 0.474136 0.477532 -0.908473 0.464655 -0.878351 0.468759 -0.865241 0.473718 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 4.3018 9.4018 9.4032 9.3919 8.8200 0.4746 0.4690 0.5303 0.5344 0.5253 8.9082 0.5203 8.9015 0.5245 0.5259 0.5225 8.9085 0.5353 8.8784 0.5312 8.8652 0.5263 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 0.6982 -0.4018 -0.4032 -0.3919 -0.8200 0.5254 0.5310 0.4697 0.4656 0.4747 -0.9082 0.4797 -0.9015 0.4755 0.4741 0.4775 -0.9085 0.4647 -0.8784 0.4688 -0.8652 0.4737 3.6777 1.0014 0.9986 1.0077 1.8104 0.7451 0.7368 0.7821 0.8076 0.7611 1.6632 0.7976 1.6710 0.7591 0.7607 0.7960 1.6437 0.7685 1.6774 0.7688 1.6963 0.7641 3.6777 1.0014 0.9986 1.0077 1.8104 0.7451 0.7368 0.7821 0.8076 0.7611 1.6632 0.7976 1.6710 0.7591 0.7607 0.7960 1.6437 0.7685 1.6774 0.7688 1.6963 0.7641 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9434 0.9148 0.9729 0.7654 0.5062 0.4841 0.2332 0.2465 0.7336 0.6577 0.1501 0.7571 0.6105 0.7588 0.1852 0.7587 0.6388 0.1561 0.7694 0.7604 0.7549 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 -0.007805782 -781.663779232503 -9.90794 9.62090 -0.28704 -7.10394 6.58103 -0.52291 -2.48798 1.88298 -0.60500 0.84962 2.15956