Orca 5.0.3 RELEASE 1 2 3 4 8s4p1d 8s4p1d 8s4p1d 4s 4s2p1d 4s2p1d 4s2p1d 2s 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 B F F F O H H H H O H O H H H O H O H O H 1 2 2 2 3 4 4 4 4 3 4 3 4 4 4 3 4 3 4 3 4 163.80260959999998 AuxInfo=1/0/N:1,2,3,4,5;18;16;20;10;12/E:(2,3,4);;;;;/CRV:1.4;;;;;/rA:21nB4FFFOHHHHOHOHHHOHOHOH/rB:s1;s1;s1;s1;s5;;;;;s10;;s12;s10;s12;s8;s16;s7;s18;s9;s20;/rC:-1.5613,-.1255,-.1942;-2.8552,-.6003,-.3638;-1.6131,1.2654,-.0403;-1.0174,-.6619,.9753;-.7165,-.4966,-1.3158;-1.2247,-.4792,-2.1234;.349,-2.5849,.5756;-.0121,2.3951,.3913;.6164,.0568,1.8637;2.8564,-.8325,.0657;2.5843,-.1584,-.5932;1.6337,.987,-1.5507;.7987,.4872,-1.5165;2.2428,-1.5744,-.0846;1.5067,1.704,-.8964;.9166,2.6086,.5387;1.2174,1.9428,1.1941;.7325,-2.5918,-.3055;.2319,-1.8951,-.7734;1.4907,.4155,2.0543;2.0947,-.0397,1.425; Method DFT(GTOs) Exchange PBE PBE kappa parameter XKappa 1.024500 XMuePBE 0.123457 Correlation PBE PBE beta parameter CBetaPBE 0.030000 LDAOpt PW91-LDA PostSCFGGA off Hybrid DFT is turned on ScalHFX 0.420000 ScalDFX 0.580000 ScalDFC 1.000000 ScalLDAC 1.000000 Perturbative correction 0.000000 Density functional embedding theory OFF RI-approximation to the Coulomb term is turned on functions 611 RIJ-ON(X) (HFX calculated with O(N)) on functions 611 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge -1 Mult 1 NEL 92 Dim 172 ENuc 684.7334466453 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 1.976e-02 Time for diagonalization 0.006 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.009 sec Total time needed 0.015 sec -1 1 pbeh-3c DEFGRID2 loosescf smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 cpcm smd true smdsolvent "WATER" 163.80260959999998 AuxInfo=1/0/N:1,2,3,4,5;18;16;20;10;12/E:(2,3,4);;;;;/CRV:1.4;;;;;/rA:21nB4FFFOHHHHOHOHHHOHOHOH/rB:s1;s1;s1;s1;s5;;;;;s10;;s12;s10;s12;s8;s16;s7;s18;s9;s20;/rC:-1.5613,-.1255,-.1942;-2.8552,-.6003,-.3638;-1.6131,1.2654,-.0403;-1.0174,-.6619,.9753;-.7165,-.4966,-1.3158;-1.2247,-.4792,-2.1234;.349,-2.5849,.5756;-.0121,2.3951,.3913;.6164,.0568,1.8637;2.8564,-.8325,.0657;2.5843,-.1584,-.5932;1.6337,.987,-1.5507;.7987,.4872,-1.5165;2.2428,-1.5744,-.0846;1.5067,1.704,-.8964;.9166,2.6086,.5387;1.2174,1.9428,1.1941;.7325,-2.5918,-.3055;.2319,-1.8951,-.7734;1.4907,.4155,2.0543;2.0947,-.0397,1.425; 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 1456 GEPOL Volume 1011.7749 GEPOL Surface-area 704.1602 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.2s -781.28482902 684.73344665 -1466.01827566 -2462.26482736 996.24655170 -0.10501952 -1557.97203671 776.68720769 2.00591953 45.999952651760 45.999952651760 91.999905303519 -49.211124026163 -4.190600734784 -53.401724760947 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -681.5720 -681.3933 -681.2805 -530.0260 -529.9622 -529.8325 -529.8102 -529.6086 -529.5848 -191.6518 -35.5167 -34.2116 -34.0702 -30.2560 -30.0666 -29.8265 -29.6250 -29.5853 -29.1377 -17.1771 -16.1316 -15.7919 -15.7307 -15.5516 -15.5237 -15.4075 -15.0223 -14.9067 -13.3786 -12.8665 -12.7296 -12.5549 -12.4177 -12.3088 -12.1126 -12.0240 -11.6565 -11.5954 -11.2817 -10.7918 -9.9491 -9.8072 -9.7783 -9.6522 -9.6329 -9.4125 3.3246 4.8408 4.8744 5.8552 6.3989 7.3101 7.4577 7.8827 8.1807 8.5926 9.2168 9.5261 9.6066 9.6967 11.3145 12.7298 13.3677 14.4302 15.6254 22.2587 22.8552 23.4180 24.1601 24.4803 24.9624 25.2850 25.5963 25.9575 26.3648 26.7691 26.9609 27.5479 27.7795 28.2615 28.9407 29.0661 29.6892 30.0864 30.7760 31.1246 31.4794 31.7384 31.9996 32.0685 32.5137 32.8467 33.1354 33.5161 33.9430 34.5150 34.6341 35.2248 35.3725 35.8212 36.2668 37.0462 37.6370 37.7932 38.3418 39.2685 39.4223 40.0334 40.7595 42.7195 43.2210 45.5313 46.4260 46.6889 47.2459 48.2085 48.3098 48.4628 48.5831 48.7033 48.8839 48.9615 49.0090 49.1056 49.2664 49.4171 49.4533 49.6558 49.7604 49.9880 50.4099 50.6925 51.2103 51.5945 52.1895 53.2748 53.5531 54.2541 54.5580 54.8393 56.3695 57.5673 63.0124 66.1344 66.9922 68.0613 68.1369 69.4370 69.5238 69.8518 71.2289 71.9046 73.4988 74.4240 74.7948 75.4082 75.5894 75.9427 84.5556 88.2235 89.2230 89.9018 271.3128 688.7239 691.9031 693.4691 694.7980 695.7938 696.7429 890.6630 891.2532 899.2972 -1.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 B F F F O H H H H O H O H H H O H O H O H 0.674537 -0.399442 -0.406653 -0.409634 -0.769954 0.479061 0.453442 0.452755 0.453291 -0.951568 0.445383 -0.953371 0.461154 0.444178 0.443146 -0.932415 0.449448 -0.918525 0.475426 -0.938827 0.448568 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 B F F F O H H H H O H O H H H O H O H O H 4.3255 9.3994 9.4067 9.4096 8.7700 0.5209 0.5466 0.5472 0.5467 8.9516 0.5546 8.9534 0.5388 0.5558 0.5569 8.9324 0.5506 8.9185 0.5246 8.9388 0.5514 5.0000 9.0000 9.0000 9.0000 8.0000 1.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 8.0000 1.0000 0.6745 -0.3994 -0.4067 -0.4096 -0.7700 0.4791 0.4534 0.4528 0.4533 -0.9516 0.4454 -0.9534 0.4612 0.4442 0.4431 -0.9324 0.4494 -0.9185 0.4754 -0.9388 0.4486 3.6958 0.9997 1.0006 0.9978 1.8825 0.7522 0.7873 0.8055 0.8062 1.5881 0.8307 1.5864 0.8086 0.8289 0.8322 1.6073 0.8268 1.6246 0.7944 1.5996 0.8313 3.6958 0.9997 1.0006 0.9978 1.8825 0.7522 0.7873 0.8055 0.8062 1.5881 0.8307 1.5864 0.8086 0.8289 0.8322 1.6073 0.8268 1.6246 0.7944 1.5996 0.8313 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9693 0.8995 0.8707 0.8646 0.7436 0.1137 0.1163 0.7683 0.7351 0.7311 0.6745 0.6932 0.1682 0.1559 0.6873 0.6843 0.1355 0.1488 0.6734 0.1541 0.6719 0.6625 0 1 0 2 0 3 0 4 4 5 4 12 4 18 6 17 7 15 8 19 9 10 9 13 9 20 10 11 11 12 11 14 13 17 14 15 15 16 16 19 17 18 19 20 -0.008944121 -781.207550566862 16.12706 -17.46937 -1.34231 -0.04350 -0.65171 -0.69521 -0.89466 0.28106 -0.61360 1.63145 4.14681 Orca 5.0.3 RELEASE 1 2 3 4 8s4p1d 8s4p1d 8s4p1d 4s 4s2p1d 4s2p1d 4s2p1d 2s 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 B F F F O H H H H O H O H H H O H O H O H 1 2 2 2 3 4 4 4 4 3 4 3 4 4 4 3 4 3 4 3 4 163.80260959999998 AuxInfo=1/0/N:1,2,3,4,5;18;16;20;10;12/E:(2,3,4);;;;;/CRV:1.4;;;;;/rA:21nB4FFFOHHHHOHOHHHOHOHOH/rB:s1;s1;s1;s1;s5;;;;;s10;;s12;s10;s12;s8;s16;s7;s18;s9;s20;/rC:-1.5918,-.1035,-.191;-2.8867,-.5908,-.3691;-1.6561,1.2964,-.0517;-1.0626,-.6267,1.001;-.7208,-.4935,-1.2901;-1.2035,-.4943,-2.1233;.3911,-2.6186,.5599;.0024,2.4216,.3804;.6341,.0544,1.8965;2.8923,-.8345,.0491;2.5594,-.154,-.5792;1.6418,1.0117,-1.578;.8252,.4763,-1.5597;2.2358,-1.5568,-.0377;1.4852,1.6852,-.8816;.9236,2.6426,.5676;1.2087,1.9222,1.175;.7555,-2.6291,-.3307;.235,-1.9408,-.7908;1.5161,.4044,2.0714;2.0864,-.0501,1.4083; Method DFT(GTOs) Exchange PBE PBE kappa parameter XKappa 1.024500 XMuePBE 0.123457 Correlation PBE PBE beta parameter CBetaPBE 0.030000 LDAOpt PW91-LDA PostSCFGGA off Hybrid DFT is turned on ScalHFX 0.420000 ScalDFX 0.580000 ScalDFC 1.000000 ScalLDAC 1.000000 Perturbative correction 0.000000 Density functional embedding theory OFF RI-approximation to the Coulomb term is turned on functions 611 RIJ-ON(X) (HFX calculated with O(N)) on functions 611 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge -1 Mult 1 NEL 92 Dim 172 ENuc 677.9901423125 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 2.071e-02 Time for diagonalization 0.006 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.010 sec Total time needed 0.016 sec -1 1 pbeh-3c DEFGRID2 loosescf smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 cpcm smd true smdsolvent "WATER" 163.80260959999998 AuxInfo=1/0/N:1,2,3,4,5;18;16;20;10;12/E:(2,3,4);;;;;/CRV:1.4;;;;;/rA:21nB4FFFOHHHHOHOHHHOHOHOH/rB:s1;s1;s1;s1;s5;;;;;s10;;s12;s10;s12;s8;s16;s7;s18;s9;s20;/rC:-1.5918,-.1035,-.191;-2.8867,-.5908,-.3691;-1.6561,1.2964,-.0517;-1.0626,-.6267,1.001;-.7208,-.4935,-1.2901;-1.2035,-.4943,-2.1233;.3911,-2.6186,.5599;.0024,2.4216,.3804;.6341,.0544,1.8965;2.8923,-.8345,.0491;2.5594,-.154,-.5792;1.6418,1.0117,-1.578;.8252,.4763,-1.5597;2.2358,-1.5568,-.0377;1.4852,1.6852,-.8816;.9236,2.6426,.5676;1.2087,1.9222,1.175;.7555,-2.6291,-.3307;.235,-1.9408,-.7908;1.5161,.4044,2.0714;2.0864,-.0501,1.4083; 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 1476 GEPOL Volume 1020.7588 GEPOL Surface-area 716.4864 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.2s -781.28464739 677.99014231 -1459.27478970 -2448.53123930 989.25644960 -0.10805129 -1557.83256285 776.54791546 2.00609973 46.000007657316 46.000007657316 92.000015314632 -49.191528292598 -4.186394864230 -53.377923156828 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -681.4929 -681.3697 -681.2580 -530.0410 -530.0161 -529.9009 -529.8861 -529.7115 -529.6697 -191.6926 -35.3922 -34.1015 -34.0026 -30.2402 -30.0592 -29.8086 -29.6510 -29.5928 -29.1848 -17.0935 -16.0047 -15.7220 -15.6887 -15.5003 -15.4684 -15.3592 -14.9511 -14.8163 -13.2952 -12.7928 -12.6722 -12.5176 -12.4016 -12.3262 -12.1800 -12.0494 -11.6744 -11.6098 -11.2554 -10.7737 -9.9357 -9.8273 -9.7897 -9.7430 -9.6685 -9.5416 3.1877 4.7311 4.7399 5.7575 6.2598 7.2479 7.3583 7.8477 8.0592 8.4892 9.1080 9.3847 9.4565 9.5735 11.0800 12.6757 13.2818 14.2663 15.3980 22.3175 22.8785 23.4831 24.1896 24.5534 24.8927 25.3782 25.7091 26.0907 26.3984 26.7738 27.0748 27.7101 27.9463 28.2728 28.8385 29.0743 29.5029 30.0915 30.6404 31.1230 31.3730 31.6413 31.8477 31.9649 32.5734 32.7940 33.0818 33.3152 33.8322 34.1380 34.4400 35.0263 35.3019 35.6397 36.0726 36.9576 37.6022 37.6640 38.1355 39.2195 39.7187 40.3018 41.0852 43.0611 43.4388 45.2718 46.3763 46.5952 47.1462 48.1564 48.2463 48.3965 48.5086 48.8102 48.8955 48.9289 49.0162 49.0974 49.2268 49.4585 49.4960 49.5798 49.6485 49.8354 50.1278 50.5844 50.9021 51.4227 52.0073 53.0037 53.4593 54.2384 54.6020 54.8885 56.5102 57.2819 62.8960 65.8730 66.6188 67.8813 68.1813 68.9876 69.4110 69.5544 70.6594 71.7651 73.2547 74.1354 74.4239 74.9565 75.0966 75.3910 84.4731 87.8082 89.0434 89.6187 271.0056 688.4199 691.8557 693.4498 694.7450 695.5993 696.7787 890.4381 891.0465 898.9288 -1.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 B F F F O H H H H O H O H H H O H O H O H 0.685765 -0.405287 -0.412836 -0.415144 -0.767914 0.477820 0.454137 0.452064 0.452528 -0.948683 0.442858 -0.946948 0.459338 0.442503 0.440288 -0.929666 0.447541 -0.914568 0.473227 -0.933571 0.446549 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 B F F F O H H H H O H O H H H O H O H O H 4.3142 9.4053 9.4128 9.4151 8.7679 0.5222 0.5459 0.5479 0.5475 8.9487 0.5571 8.9469 0.5407 0.5575 0.5597 8.9297 0.5525 8.9146 0.5268 8.9336 0.5535 5.0000 9.0000 9.0000 9.0000 8.0000 1.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 8.0000 1.0000 0.6858 -0.4053 -0.4128 -0.4151 -0.7679 0.4778 0.4541 0.4521 0.4525 -0.9487 0.4429 -0.9469 0.4593 0.4425 0.4403 -0.9297 0.4475 -0.9146 0.4732 -0.9336 0.4465 3.6818 0.9927 0.9929 0.9883 1.8852 0.7529 0.7848 0.8048 0.8051 1.5897 0.8329 1.5924 0.8093 0.8300 0.8345 1.6086 0.8283 1.6284 0.7961 1.6046 0.8326 3.6818 0.9927 0.9929 0.9883 1.8852 0.7529 0.7848 0.8048 0.8051 1.5897 0.8329 1.5924 0.8093 0.8300 0.8345 1.6086 0.8283 1.6284 0.7961 1.6046 0.8326 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.9606 0.8942 0.8695 0.8712 0.7441 0.1112 0.1136 0.7699 0.7384 0.7352 0.6763 0.6939 0.1685 0.1562 0.6920 0.6871 0.1359 0.1481 0.6744 0.1545 0.6772 0.6641 0 1 0 2 0 3 0 4 4 5 4 12 4 18 6 17 7 15 8 19 9 10 9 13 9 20 10 11 11 12 11 14 13 17 14 15 15 16 16 19 17 18 19 20 -0.008820836 -781.210516213511 16.35389 -17.72619 -1.37230 -0.30119 -0.51993 -0.82112 -0.92785 0.29862 -0.62922 1.71853 4.36817 Orca 5.0.3 RELEASE 1 2 3 4 8s4p1d 8s4p1d 8s4p1d 4s 4s2p1d 4s2p1d 4s2p1d 2s 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 B F F F O H H H H O H O H H H O H O H O H 1 2 2 2 3 4 4 4 4 3 4 3 4 4 4 3 4 3 4 3 4 163.80260959999998 AuxInfo=1/0/N:1,2,3,4,5;18;16;20;10;12/E:(2,3,4);;;;;/CRV:1.4;;;;;/rA:21nB4FFFOHHHHOHOHHHOHOHOH/rB:s1;s1;s1;s1;s5;;;;;s10;;s12;s10;s12;s8;s16;s7;s18;s9;s20;/rC:-1.6271,-.0812,-.1896;-2.9238,-.5739,-.3804;-1.6983,1.3281,-.0813;-1.1198,-.5822,1.0306;-.7291,-.497,-1.2596;-1.1792,-.5175,-2.1163;.4358,-2.6601,.5518;.008,2.4577,.392;.6511,.0292,1.9336;2.894,-.8307,.0504;2.5741,-.1564,-.5859;1.6535,1.0142,-1.5942;.8326,.4871,-1.5866;2.2478,-1.5533,-.0617;1.4846,1.6852,-.9029;.9372,2.6453,.5731;1.1884,1.9228,1.1891;.785,-2.6617,-.3458;.2421,-1.9823,-.7934;1.5281,.4039,2.0857;2.0865,-.055,1.4176; Method DFT(GTOs) Exchange PBE PBE kappa parameter XKappa 1.024500 XMuePBE 0.123457 Correlation PBE PBE beta parameter CBetaPBE 0.030000 LDAOpt PW91-LDA PostSCFGGA off Hybrid DFT is turned on ScalHFX 0.420000 ScalDFX 0.580000 ScalDFC 1.000000 ScalLDAC 1.000000 Perturbative correction 0.000000 Density functional embedding theory OFF RI-approximation to the Coulomb term is turned on functions 611 RIJ-ON(X) (HFX calculated with O(N)) on functions 611 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge -1 Mult 1 NEL 92 Dim 172 ENuc 672.8973390264 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 2.152e-02 Time for diagonalization 0.005 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.015 sec Total time needed 0.020 sec -1 1 pbeh-3c DEFGRID2 loosescf smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 cpcm smd true smdsolvent "WATER" 163.80260959999998 AuxInfo=1/0/N:1,2,3,4,5;18;16;20;10;12/E:(2,3,4);;;;;/CRV:1.4;;;;;/rA:21nB4FFFOHHHHOHOHHHOHOHOH/rB:s1;s1;s1;s1;s5;;;;;s10;;s12;s10;s12;s8;s16;s7;s18;s9;s20;/rC:-1.6271,-.0812,-.1896;-2.9238,-.5739,-.3804;-1.6983,1.3281,-.0813;-1.1198,-.5822,1.0306;-.7291,-.497,-1.2596;-1.1792,-.5175,-2.1163;.4358,-2.6601,.5518;.008,2.4577,.392;.6511,.0292,1.9336;2.894,-.8307,.0504;2.5741,-.1564,-.5859;1.6535,1.0142,-1.5942;.8326,.4871,-1.5866;2.2478,-1.5533,-.0617;1.4846,1.6852,-.9029;.9372,2.6453,.5731;1.1884,1.9228,1.1891;.785,-2.6617,-.3458;.2421,-1.9823,-.7934;1.5281,.4039,2.0857;2.0865,-.055,1.4176; 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 1490 GEPOL Volume 1028.0549 GEPOL Surface-area 727.2348 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.1s -781.28303444 672.89733903 -1454.18037347 -2438.45126372 984.27089025 -0.10863099 -1557.78223309 776.49919865 2.00616077 46.000036374570 46.000036374570 92.000072749140 -49.185494833124 -4.183956225756 -53.369451058880 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -681.4177 -681.3247 -681.2355 -530.0505 -530.0269 -529.9041 -529.8999 -529.7403 -529.6720 -191.7203 -35.2737 -34.0011 -33.9286 -30.2445 -30.0553 -29.8055 -29.6829 -29.5817 -29.2382 -17.0231 -15.9067 -15.6980 -15.6523 -15.4908 -15.4573 -15.3690 -14.8777 -14.7332 -13.2163 -12.7239 -12.6109 -12.5256 -12.4046 -12.3088 -12.1543 -12.0824 -11.6635 -11.5863 -11.2196 -10.7466 -9.9358 -9.8561 -9.7853 -9.7511 -9.7050 -9.5547 3.1244 4.6405 4.6803 5.7129 6.1624 7.2114 7.3056 7.8469 7.9679 8.3742 9.0268 9.2788 9.4184 9.5430 10.9078 12.6415 13.2144 14.1269 15.2081 22.3493 22.8942 23.5142 24.2218 24.5845 24.8947 25.3691 25.7640 26.1526 26.4320 26.7316 27.1531 27.7457 28.0318 28.3494 28.8567 29.0971 29.5426 30.1391 30.5808 31.0916 31.2180 31.5628 31.7440 31.9293 32.5577 32.8146 33.0281 33.2419 33.7227 33.9558 34.3057 34.9356 35.2805 35.5226 35.9301 36.8731 37.4787 37.5731 37.8728 39.1560 39.6475 40.2159 40.8912 42.8593 43.3107 45.0867 46.2914 46.5496 47.0728 48.1382 48.2166 48.3603 48.4505 48.7836 48.8787 48.9289 49.0077 49.0860 49.2029 49.2818 49.4438 49.5076 49.6087 49.7755 50.1112 50.5542 50.7416 51.4325 51.9513 52.8216 53.3685 54.0830 54.5804 54.9326 56.4674 57.0879 62.8133 65.6391 66.3303 67.6026 68.0183 68.5896 69.2812 69.3402 70.6558 71.6613 73.1971 73.8790 74.1742 74.8537 75.0165 75.1172 84.3841 87.4420 88.8990 89.3380 270.7405 688.2946 691.6980 693.2619 694.6050 695.3639 696.6660 890.2327 890.8857 898.6319 -1.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 B F F F O H H H H O H O H H H O H O H O H 0.693792 -0.410304 -0.418803 -0.420661 -0.766136 0.476479 0.454673 0.451381 0.450934 -0.947000 0.443208 -0.943232 0.457020 0.442330 0.440708 -0.927553 0.447562 -0.911501 0.470937 -0.931002 0.447169 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 B F F F O H H H H O H O H H H O H O H O H 4.3062 9.4103 9.4188 9.4207 8.7661 0.5235 0.5453 0.5486 0.5491 8.9470 0.5568 8.9432 0.5430 0.5577 0.5593 8.9276 0.5524 8.9115 0.5291 8.9310 0.5528 5.0000 9.0000 9.0000 9.0000 8.0000 1.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 8.0000 1.0000 0.6938 -0.4103 -0.4188 -0.4207 -0.7661 0.4765 0.4547 0.4514 0.4509 -0.9470 0.4432 -0.9432 0.4570 0.4423 0.4407 -0.9276 0.4476 -0.9115 0.4709 -0.9310 0.4472 3.6722 0.9866 0.9845 0.9793 1.8863 0.7538 0.7825 0.8035 0.8048 1.5913 0.8322 1.5956 0.8107 0.8301 0.8335 1.6094 0.8280 1.6303 0.7978 1.6067 0.8316 3.6722 0.9866 0.9845 0.9793 1.8863 0.7538 0.7825 0.8035 0.8048 1.5913 0.8322 1.5956 0.8107 0.8301 0.8335 1.6094 0.8280 1.6303 0.7978 1.6067 0.8316 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.9532 0.8903 0.8693 0.8779 0.7446 0.1076 0.1109 0.7719 0.7430 0.7404 0.6796 0.6955 0.1667 0.1530 0.6980 0.6906 0.1350 0.1441 0.6765 0.1528 0.6820 0.6654 0 1 0 2 0 3 0 4 4 5 4 12 4 18 6 17 7 15 8 19 9 10 9 13 9 20 10 11 11 12 11 14 13 17 14 15 15 16 16 19 17 18 19 20 -0.008682507 -781.211580138208 16.68776 -17.97321 -1.28545 -0.54497 -0.33319 -0.87816 -0.93264 0.27727 -0.65537 1.68910 4.29336 Orca 5.0.3 RELEASE 1 2 3 4 8s4p1d 8s4p1d 8s4p1d 4s 4s2p1d 4s2p1d 4s2p1d 2s 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 B F F F O H H H H O H O H H H O H O H O H 1 2 2 2 3 4 4 4 4 3 4 3 4 4 4 3 4 3 4 3 4 163.80260959999998 AuxInfo=1/0/N:1,2,3,4,5;18;16;20;10;12/E:(2,3,4);;;;;/CRV:1.4;;;;;/rA:21nB4FFFOHHHHOHOHHHOHOHOH/rB:s1;s1;s1;s1;s5;;;;;s10;;s12;s10;s12;s8;s16;s7;s18;s9;s20;/rC:-1.6558,-.0649,-.1914;-2.9547,-.5553,-.3902;-1.7262,1.3503,-.1208;-1.1694,-.5406,1.0522;-.7414,-.506,-1.2352;-1.165,-.5376,-2.1032;.4789,-2.7071,.5436;.0081,2.4805,.4106;.6589,.0109,1.9612;2.8951,-.825,.0485;2.5786,-.1578,-.5955;1.6559,1.0247,-1.6129;.8362,.4999,-1.5938;2.2606,-1.5556,-.074;1.4986,1.6852,-.9109;.9427,2.6484,.5794;1.191,1.9162,1.1837;.8087,-2.688,-.3619;.2541,-2.0031,-.783;1.5319,.3997,2.0982;2.0846,-.0525,1.4217; Method DFT(GTOs) Exchange PBE PBE kappa parameter XKappa 1.024500 XMuePBE 0.123457 Correlation PBE PBE beta parameter CBetaPBE 0.030000 LDAOpt PW91-LDA PostSCFGGA off Hybrid DFT is turned on ScalHFX 0.420000 ScalDFX 0.580000 ScalDFC 1.000000 ScalLDAC 1.000000 Perturbative correction 0.000000 Density functional embedding theory OFF RI-approximation to the Coulomb term is turned on functions 611 RIJ-ON(X) (HFX calculated with O(N)) on functions 611 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge -1 Mult 1 NEL 92 Dim 172 ENuc 669.1573690003 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 2.188e-02 Time for diagonalization 0.006 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.014 sec Total time needed 0.021 sec -1 1 pbeh-3c DEFGRID2 loosescf smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 cpcm smd true smdsolvent "WATER" 163.80260959999998 AuxInfo=1/0/N:1,2,3,4,5;18;16;20;10;12/E:(2,3,4);;;;;/CRV:1.4;;;;;/rA:21nB4FFFOHHHHOHOHHHOHOHOH/rB:s1;s1;s1;s1;s5;;;;;s10;;s12;s10;s12;s8;s16;s7;s18;s9;s20;/rC:-1.6558,-.0649,-.1914;-2.9547,-.5553,-.3902;-1.7262,1.3503,-.1208;-1.1694,-.5406,1.0522;-.7414,-.506,-1.2352;-1.165,-.5376,-2.1032;.4789,-2.7071,.5436;.0081,2.4805,.4106;.6589,.0109,1.9612;2.8951,-.825,.0485;2.5786,-.1578,-.5955;1.6559,1.0247,-1.6129;.8362,.4999,-1.5938;2.2606,-1.5556,-.074;1.4986,1.6852,-.9109;.9427,2.6484,.5794;1.191,1.9162,1.1837;.8087,-2.688,-.3619;.2541,-2.0031,-.783;1.5319,.3997,2.0982;2.0846,-.0525,1.4217; 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 1489 GEPOL Volume 1033.0824 GEPOL Surface-area 736.7575 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.2s -781.28154400 669.15736900 -1450.43891300 -2430.99923823 980.56032524 -0.10942330 -1557.75767240 776.47612841 2.00618875 46.000028231693 46.000028231693 92.000056463387 -49.182979894618 -4.182361917507 -53.365341812124 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -681.3418 -681.2692 -681.2202 -530.0559 -529.9883 -529.9096 -529.9077 -529.7774 -529.7039 -191.7131 -35.1982 -33.9345 -33.8718 -30.2468 -30.0551 -29.8178 -29.7027 -29.5801 -29.2770 -16.9858 -15.8684 -15.7028 -15.6262 -15.5010 -15.4531 -15.3834 -14.8238 -14.6819 -13.1577 -12.6752 -12.5806 -12.5118 -12.3859 -12.2908 -12.1392 -12.0968 -11.6459 -11.5630 -11.1848 -10.7302 -9.9405 -9.8588 -9.7803 -9.7699 -9.7239 -9.5819 3.0796 4.5793 4.6683 5.6619 6.1043 7.1756 7.2784 7.8069 7.9371 8.3042 8.9791 9.2029 9.3580 9.5021 10.8326 12.6675 13.1931 14.0729 15.1430 22.4146 22.9187 23.5295 24.2241 24.6396 24.9398 25.3948 25.8076 26.2060 26.4512 26.7173 27.1871 27.7587 28.0828 28.3835 28.8333 29.0669 29.5157 30.1433 30.5519 31.0723 31.1260 31.5025 31.6823 31.9177 32.5321 32.8021 33.0134 33.2322 33.6124 33.8601 34.2027 34.9278 35.2102 35.4541 35.8162 36.8261 37.2961 37.5253 37.7097 39.1862 39.5862 40.1613 40.7724 42.7307 43.2264 45.0456 46.2315 46.5474 47.0988 48.1116 48.2181 48.3477 48.4215 48.7719 48.8618 48.9184 49.0041 49.0667 49.1574 49.2181 49.4138 49.5055 49.5929 49.7255 50.0861 50.5146 50.6650 51.4519 51.9005 52.6951 53.3135 54.0380 54.5693 54.9486 56.4610 57.0276 62.8584 65.5489 66.2546 67.5445 67.8862 68.4199 69.0949 69.2272 70.4891 71.6356 73.2296 73.8924 74.0818 74.7001 74.8164 74.9539 84.3922 87.2681 88.8607 89.1860 270.6450 688.1971 691.6147 693.1761 694.4601 695.2149 696.5073 890.1417 890.8313 898.5112 -1.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 B F F F O H H H H O H O H H H O H O H O H 0.695088 -0.413010 -0.422370 -0.423507 -0.763878 0.475601 0.455490 0.451028 0.449991 -0.945338 0.443016 -0.940292 0.455476 0.442475 0.440970 -0.926555 0.447598 -0.909980 0.469396 -0.929027 0.447827 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 B F F F O H H H H O H O H H H O H O H O H 4.3049 9.4130 9.4224 9.4235 8.7639 0.5244 0.5445 0.5490 0.5500 8.9453 0.5570 8.9403 0.5445 0.5575 0.5590 8.9266 0.5524 8.9100 0.5306 8.9290 0.5522 5.0000 9.0000 9.0000 9.0000 8.0000 1.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 8.0000 1.0000 0.6951 -0.4130 -0.4224 -0.4235 -0.7639 0.4756 0.4555 0.4510 0.4500 -0.9453 0.4430 -0.9403 0.4555 0.4425 0.4410 -0.9266 0.4476 -0.9100 0.4694 -0.9290 0.4478 3.6710 0.9832 0.9789 0.9745 1.8877 0.7542 0.7803 0.8028 0.8045 1.5927 0.8318 1.5978 0.8115 0.8297 0.8328 1.6089 0.8278 1.6310 0.7992 1.6083 0.8305 3.6710 0.9832 0.9789 0.9745 1.8877 0.7542 0.7803 0.8028 0.8045 1.5927 0.8318 1.5978 0.8115 0.8297 0.8328 1.6089 0.8278 1.6310 0.7992 1.6083 0.8305 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.9492 0.8882 0.8713 0.8846 0.7450 0.1040 0.1093 0.7734 0.7462 0.7441 0.6824 0.6963 0.1650 0.1501 0.7028 0.6932 0.1342 0.1410 0.6772 0.1517 0.6849 0.6662 0 1 0 2 0 3 0 4 4 5 4 12 4 18 6 17 7 15 8 19 9 10 9 13 9 20 10 11 11 12 11 14 13 17 14 15 15 16 16 19 17 18 19 20 -0.008579538 -781.211945847585 16.98964 -18.15521 -1.16557 -0.76053 -0.18501 -0.94554 -0.86735 0.24185 -0.62550 1.62599 4.13295 Orca 5.0.3 RELEASE 1 2 3 4 8s4p1d 8s4p1d 8s4p1d 4s 4s2p1d 4s2p1d 4s2p1d 2s 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 B F F F O H H H H O H O H H H O H O H O H 1 2 2 2 3 4 4 4 4 3 4 3 4 4 4 3 4 3 4 3 4 163.80260959999998 AuxInfo=1/0/N:1,2,3,4,5;18;16;20;10;12/E:(2,3,4);;;;;/CRV:1.4;;;;;/rA:21nB4FFFOHHHHOHOHHHOHOHOH/rB:s1;s1;s1;s1;s5;;;;;s10;;s12;s10;s12;s8;s16;s7;s18;s9;s20;/rC:-1.6657,-.0576,-.194;-2.9665,-.5432,-.3898;-1.7299,1.3581,-.1433;-1.1855,-.521,1.0543;-.7512,-.5143,-1.2262;-1.1656,-.5462,-2.0943;.5002,-2.7405,.5387;.012,2.4927,.4134;.6577,.0109,1.9689;2.8977,-.8226,.0482;2.5825,-.1541,-.5948;1.6553,1.0302,-1.6185;.8381,.5031,-1.5969;2.2684,-1.5577,-.0793;1.4969,1.6939,-.9212;.9487,2.6467,.5851;1.188,1.9141,1.1911;.8215,-2.6965,-.3689;.255,-2.0107,-.7713;1.5321,.3947,2.1016;2.0817,-.0581,1.4235; Method DFT(GTOs) Exchange PBE PBE kappa parameter XKappa 1.024500 XMuePBE 0.123457 Correlation PBE PBE beta parameter CBetaPBE 0.030000 LDAOpt PW91-LDA PostSCFGGA off Hybrid DFT is turned on ScalHFX 0.420000 ScalDFX 0.580000 ScalDFC 1.000000 ScalLDAC 1.000000 Perturbative correction 0.000000 Density functional embedding theory OFF RI-approximation to the Coulomb term is turned on functions 611 RIJ-ON(X) (HFX calculated with O(N)) on functions 611 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge -1 Mult 1 NEL 92 Dim 172 ENuc 668.1639744459 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 2.179e-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 0.015 sec Total time needed 0.025 sec -1 1 pbeh-3c DEFGRID2 loosescf smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 cpcm smd true smdsolvent "WATER" 163.80260959999998 AuxInfo=1/0/N:1,2,3,4,5;18;16;20;10;12/E:(2,3,4);;;;;/CRV:1.4;;;;;/rA:21nB4FFFOHHHHOHOHHHOHOHOH/rB:s1;s1;s1;s1;s5;;;;;s10;;s12;s10;s12;s8;s16;s7;s18;s9;s20;/rC:-1.6657,-.0576,-.194;-2.9665,-.5432,-.3898;-1.7299,1.3581,-.1433;-1.1855,-.521,1.0543;-.7512,-.5143,-1.2262;-1.1656,-.5462,-2.0943;.5002,-2.7405,.5387;.012,2.4927,.4134;.6577,.0109,1.9689;2.8977,-.8226,.0482;2.5825,-.1541,-.5948;1.6553,1.0302,-1.6185;.8381,.5031,-1.5969;2.2684,-1.5577,-.0793;1.4969,1.6939,-.9212;.9487,2.6467,.5851;1.188,1.9141,1.1911;.8215,-2.6965,-.3689;.255,-2.0107,-.7713;1.5321,.3947,2.1016;2.0817,-.0581,1.4235; 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 1491 GEPOL Volume 1034.0428 GEPOL Surface-area 740.0122 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.2s -781.28114045 668.16397445 -1449.44511490 -2429.05142339 979.60630849 -0.10957074 -1557.78164187 776.50050142 2.00615665 46.000024713979 46.000024713979 92.000049427957 -49.185986355882 -4.182228762829 -53.368215118711 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -681.3387 -681.2548 -681.1976 -530.0689 -529.9528 -529.9052 -529.9031 -529.7821 -529.7067 -191.6721 -35.1912 -33.9270 -33.8556 -30.2467 -30.0590 -29.8262 -29.7037 -29.5953 -29.2889 -16.9889 -15.8726 -15.7129 -15.6419 -15.5085 -15.4675 -15.3941 -14.8189 -14.6786 -13.1378 -12.6627 -12.5713 -12.4993 -12.3760 -12.2813 -12.1245 -12.0909 -11.6431 -11.5552 -11.1702 -10.7262 -9.9460 -9.8643 -9.7793 -9.7673 -9.7274 -9.5847 3.0768 4.5570 4.6871 5.6532 6.0784 7.1622 7.2818 7.8043 7.9378 8.2926 8.9767 9.1675 9.3315 9.4969 10.8516 12.7349 13.2346 14.0800 15.1969 22.4369 22.9382 23.5484 24.2578 24.6681 24.9731 25.4032 25.8109 26.2206 26.4716 26.7120 27.1811 27.7264 28.0911 28.3974 28.8280 29.0492 29.5137 30.1281 30.5346 31.0516 31.0884 31.4818 31.6490 31.9105 32.5322 32.7884 33.0167 33.2326 33.5748 33.8431 34.1663 34.9332 35.1474 35.4314 35.7580 36.8245 37.1813 37.5142 37.7060 39.2267 39.5809 40.1461 40.7260 42.6269 43.1949 45.1059 46.2712 46.5923 47.1248 48.1063 48.2275 48.3541 48.4206 48.7706 48.8544 48.9147 48.9973 49.0595 49.1548 49.2523 49.4121 49.4988 49.5832 49.7248 50.0968 50.5320 50.7070 51.4877 51.9130 52.6492 53.3139 54.0122 54.5397 54.9759 56.4524 57.0635 63.0081 65.6269 66.3394 67.5849 67.8694 68.4355 69.0392 69.1893 70.4212 71.7130 73.2990 73.8199 74.1111 74.6967 74.8707 74.8977 84.4803 87.2954 88.9300 89.2154 270.7514 688.1806 691.5840 693.1469 694.3843 695.1624 696.4591 890.1676 890.8673 898.5468 -1.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 B F F F O H H H H O H O H H H O H O H O H 0.690645 -0.413363 -0.422952 -0.422876 -0.761627 0.475056 0.455992 0.451018 0.449955 -0.944746 0.442931 -0.938817 0.454807 0.442782 0.441296 -0.926257 0.447637 -0.909894 0.469233 -0.928725 0.447905 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 B F F F O H H H H O H O H H H O H O H O H 4.3094 9.4134 9.4230 9.4229 8.7616 0.5249 0.5440 0.5490 0.5500 8.9447 0.5571 8.9388 0.5452 0.5572 0.5587 8.9263 0.5524 8.9099 0.5308 8.9287 0.5521 5.0000 9.0000 9.0000 9.0000 8.0000 1.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 8.0000 1.0000 0.6906 -0.4134 -0.4230 -0.4229 -0.7616 0.4751 0.4560 0.4510 0.4500 -0.9447 0.4429 -0.9388 0.4548 0.4428 0.4413 -0.9263 0.4476 -0.9099 0.4692 -0.9287 0.4479 3.6770 0.9824 0.9774 0.9744 1.8891 0.7544 0.7792 0.8022 0.8042 1.5933 0.8317 1.5989 0.8118 0.8294 0.8323 1.6086 0.8279 1.6307 0.7994 1.6083 0.8305 3.6770 0.9824 0.9774 0.9744 1.8891 0.7544 0.7792 0.8022 0.8042 1.5933 0.8317 1.5989 0.8118 0.8294 0.8323 1.6086 0.8279 1.6307 0.7994 1.6083 0.8305 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.9487 0.8886 0.8743 0.8892 0.7455 0.1017 0.1087 0.7739 0.7472 0.7450 0.6837 0.6961 0.1647 0.1485 0.7054 0.6942 0.1339 0.1397 0.6775 0.1514 0.6854 0.6664 0 1 0 2 0 3 0 4 4 5 4 12 4 18 6 17 7 15 8 19 9 10 9 13 9 20 10 11 11 12 11 14 13 17 14 15 15 16 16 19 17 18 19 20 -0.008537788 -781.212092500148 17.07437 -18.21137 -1.13700 -0.85394 -0.11206 -0.96600 -0.81820 0.21057 -0.60763 1.61094 4.09469 Orca 5.0.3 RELEASE 1 2 3 4 8s4p1d 8s4p1d 8s4p1d 4s 4s2p1d 4s2p1d 4s2p1d 2s 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 B F F F O H H H H O H O H H H O H O H O H 1 2 2 2 3 4 4 4 4 3 4 3 4 4 4 3 4 3 4 3 4 163.80260959999998 AuxInfo=1/0/N:1,2,3,4,5;18;16;20;10;12/E:(2,3,4);;;;;/CRV:1.4;;;;;/rA:21nB4FFFOHHHHOHOHHHOHOHOH/rB:s1;s1;s1;s1;s5;;;;;s10;;s12;s10;s12;s8;s16;s7;s18;s9;s20;/rC:-1.6705,-.0537,-.1967;-2.9736,-.5333,-.3893;-1.7277,1.3611,-.1594;-1.1956,-.5079,1.0534;-.7579,-.525,-1.2199;-1.1654,-.5548,-2.0901;.5145,-2.7632,.5372;.0157,2.4981,.4162;.6534,.0107,1.9718;2.8973,-.8211,.0461;2.5844,-.1518,-.5962;1.6517,1.0379,-1.6206;.8377,.507,-1.5963;2.2719,-1.5593,-.0844;1.4973,1.6991,-.9189;.9509,2.6501,.5914;1.1931,1.9127,1.1902;.8292,-2.7004,-.3709;.2569,-2.0132,-.7599;1.5296,.3913,2.1;2.0786,-.0624,1.4225; Method DFT(GTOs) Exchange PBE PBE kappa parameter XKappa 1.024500 XMuePBE 0.123457 Correlation PBE PBE beta parameter CBetaPBE 0.030000 LDAOpt PW91-LDA PostSCFGGA off Hybrid DFT is turned on ScalHFX 0.420000 ScalDFX 0.580000 ScalDFC 1.000000 ScalLDAC 1.000000 Perturbative correction 0.000000 Density functional embedding theory OFF RI-approximation to the Coulomb term is turned on functions 611 RIJ-ON(X) (HFX calculated with O(N)) on functions 611 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge -1 Mult 1 NEL 92 Dim 172 ENuc 667.8698930664 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 2.163e-02 Time for diagonalization 0.008 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.010 sec Total time needed 0.019 sec -1 1 pbeh-3c DEFGRID2 loosescf smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 cpcm smd true smdsolvent "WATER" 163.80260959999998 AuxInfo=1/0/N:1,2,3,4,5;18;16;20;10;12/E:(2,3,4);;;;;/CRV:1.4;;;;;/rA:21nB4FFFOHHHHOHOHHHOHOHOH/rB:s1;s1;s1;s1;s5;;;;;s10;;s12;s10;s12;s8;s16;s7;s18;s9;s20;/rC:-1.6705,-.0537,-.1967;-2.9736,-.5333,-.3893;-1.7277,1.3611,-.1594;-1.1956,-.5079,1.0534;-.7579,-.525,-1.2199;-1.1654,-.5548,-2.0901;.5145,-2.7632,.5372;.0157,2.4981,.4162;.6534,.0107,1.9718;2.8973,-.8211,.0461;2.5844,-.1518,-.5962;1.6517,1.0379,-1.6206;.8377,.507,-1.5963;2.2719,-1.5593,-.0844;1.4973,1.6991,-.9189;.9509,2.6501,.5914;1.1931,1.9127,1.1902;.8292,-2.7004,-.3709;.2569,-2.0132,-.7599;1.5296,.3913,2.1;2.0786,-.0624,1.4225; 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 1492 GEPOL Volume 1034.0562 GEPOL Surface-area 741.6207 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.2s -781.28100250 667.86989307 -1449.15089557 -2428.47895276 979.32805719 -0.10972538 -1557.80298359 776.52198109 2.00612864 46.000021172051 46.000021172051 92.000042344102 -49.188765683720 -4.182361626155 -53.371127309874 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -681.3283 -681.2408 -681.1778 -530.0628 -529.9388 -529.9029 -529.9005 -529.7938 -529.7083 -191.6324 -35.1962 -33.9270 -33.8465 -30.2477 -30.0647 -29.8264 -29.7062 -29.6011 -29.2943 -16.9929 -15.8873 -15.7296 -15.6577 -15.5191 -15.4790 -15.4081 -14.8207 -14.6820 -13.1246 -12.6547 -12.5634 -12.4923 -12.3655 -12.2735 -12.1151 -12.0794 -11.6397 -11.5477 -11.1575 -10.7225 -9.9491 -9.8619 -9.7791 -9.7727 -9.7261 -9.5883 3.0778 4.5517 4.6946 5.6472 6.0689 7.1561 7.2886 7.8022 7.9509 8.2892 8.9930 9.1517 9.3175 9.4987 10.8848 12.7982 13.2880 14.0966 15.2703 22.4656 22.9554 23.5642 24.2690 24.6844 25.0050 25.4118 25.8181 26.2200 26.4895 26.7114 27.1579 27.7001 28.0899 28.3969 28.8049 29.0296 29.5024 30.1146 30.5340 31.0501 31.0712 31.4657 31.6406 31.9036 32.5349 32.7807 33.0145 33.2267 33.5658 33.8354 34.1577 34.9428 35.1035 35.4271 35.7242 36.8343 37.1013 37.5329 37.7275 39.2656 39.6194 40.1282 40.7059 42.6152 43.1749 45.1556 46.3435 46.6609 47.1570 48.1033 48.2390 48.3646 48.4270 48.7690 48.8439 48.9143 48.9916 49.0566 49.1516 49.3220 49.4169 49.5165 49.5855 49.7259 50.1036 50.5464 50.7691 51.5246 51.9170 52.6416 53.3268 54.0184 54.5296 54.9827 56.4638 57.0847 63.1496 65.6998 66.4252 67.6628 67.8778 68.4441 69.0063 69.1808 70.3625 71.7912 73.3609 73.8462 74.1416 74.7334 74.8615 74.8877 84.5666 87.3472 89.0108 89.2990 270.8747 688.1754 691.6019 693.1349 694.3508 695.1426 696.4218 890.2381 890.9159 898.6115 -1.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 B F F F O H H H H O H O H H H O H O H O H 0.685781 -0.413565 -0.422434 -0.421050 -0.760266 0.474793 0.456234 0.451043 0.450129 -0.944368 0.442813 -0.938167 0.454450 0.443171 0.441308 -0.926298 0.447767 -0.910048 0.469342 -0.928798 0.448164 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 B F F F O H H H H O H O H H H O H O H O H 4.3142 9.4136 9.4224 9.4211 8.7603 0.5252 0.5438 0.5490 0.5499 8.9444 0.5572 8.9382 0.5456 0.5568 0.5587 8.9263 0.5522 8.9100 0.5307 8.9288 0.5518 5.0000 9.0000 9.0000 9.0000 8.0000 1.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 8.0000 1.0000 0.6858 -0.4136 -0.4224 -0.4211 -0.7603 0.4748 0.4562 0.4510 0.4501 -0.9444 0.4428 -0.9382 0.4544 0.4432 0.4413 -0.9263 0.4478 -0.9100 0.4693 -0.9288 0.4482 3.6835 0.9817 0.9776 0.9762 1.8899 0.7545 0.7787 0.8021 0.8040 1.5937 0.8316 1.5990 0.8118 0.8291 0.8323 1.6083 0.8279 1.6305 0.7995 1.6082 0.8303 3.6835 0.9817 0.9776 0.9762 1.8899 0.7545 0.7787 0.8021 0.8040 1.5937 0.8316 1.5990 0.8118 0.8291 0.8323 1.6083 0.8279 1.6305 0.7995 1.6082 0.8303 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.9483 0.8898 0.8778 0.8920 0.7457 0.1089 0.7742 0.7477 0.7452 0.6849 0.6955 0.1647 0.1472 0.7071 0.6942 0.1342 0.1395 0.6773 0.1515 0.6851 0.6661 0 1 0 2 0 3 0 4 4 5 4 18 6 17 7 15 8 19 9 10 9 13 9 20 10 11 11 12 11 14 13 17 14 15 15 16 16 19 17 18 19 20 -0.008519410 -781.212160805134 17.12808 -18.22997 -1.10189 -0.92060 -0.07188 -0.99248 -0.77773 0.18529 -0.59244 1.59692 4.05905 Orca 5.0.3 RELEASE 1 2 3 4 8s4p1d 8s4p1d 8s4p1d 4s 4s2p1d 4s2p1d 4s2p1d 2s 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 B F F F O H H H H O H O H H H O H O H O H 1 2 2 2 3 4 4 4 4 3 4 3 4 4 4 3 4 3 4 3 4 163.80260959999998 AuxInfo=1/0/N:1,2,3,4,5;18;16;20;10;12/E:(2,3,4);;;;;/CRV:1.4;;;;;/rA:21nB4FFFOHHHHOHOHHHOHOHOH/rB:s1;s1;s1;s1;s5;;;;;s10;;s12;s10;s12;s8;s16;s7;s18;s9;s20;/rC:-1.6737,-.0506,-.1982;-2.9795,-.5242,-.3903;-1.7242,1.364,-.1735;-1.2055,-.4959,1.0558;-.7617,-.5365,-1.2141;-1.1626,-.5633,-2.0883;.5304,-2.7832,.5365;.0201,2.5066,.4168;.6502,.0111,1.9702;2.8988,-.8216,.0427;2.5852,-.1501,-.5967;1.648,1.044,-1.6202;.8365,.5103,-1.5941;2.2726,-1.5595,-.0872;1.495,1.7048,-.9179;.9559,2.6511,.5967;1.1916,1.9117,1.1958;.8363,-2.702,-.3733;.2531,-2.0162,-.7492;1.5285,.3867,2.0973;2.0763,-.0654,1.4175; Method DFT(GTOs) Exchange PBE PBE kappa parameter XKappa 1.024500 XMuePBE 0.123457 Correlation PBE PBE beta parameter CBetaPBE 0.030000 LDAOpt PW91-LDA PostSCFGGA off Hybrid DFT is turned on ScalHFX 0.420000 ScalDFX 0.580000 ScalDFC 1.000000 ScalLDAC 1.000000 Perturbative correction 0.000000 Density functional embedding theory OFF RI-approximation to the Coulomb term is turned on functions 611 RIJ-ON(X) (HFX calculated with O(N)) on functions 611 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge -1 Mult 1 NEL 92 Dim 172 ENuc 667.5836908276 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 2.157e-02 Time for diagonalization 0.005 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.014 sec Total time needed 0.020 sec -1 1 pbeh-3c DEFGRID2 loosescf smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 cpcm smd true smdsolvent "WATER" 163.80260959999998 AuxInfo=1/0/N:1,2,3,4,5;18;16;20;10;12/E:(2,3,4);;;;;/CRV:1.4;;;;;/rA:21nB4FFFOHHHHOHOHHHOHOHOH/rB:s1;s1;s1;s1;s5;;;;;s10;;s12;s10;s12;s8;s16;s7;s18;s9;s20;/rC:-1.6737,-.0506,-.1982;-2.9795,-.5242,-.3903;-1.7242,1.364,-.1735;-1.2055,-.4959,1.0558;-.7617,-.5365,-1.2141;-1.1626,-.5633,-2.0883;.5304,-2.7832,.5365;.0201,2.5066,.4168;.6502,.0111,1.9702;2.8988,-.8216,.0427;2.5852,-.1501,-.5967;1.648,1.044,-1.6202;.8365,.5103,-1.5941;2.2726,-1.5595,-.0872;1.495,1.7048,-.9179;.9559,2.6511,.5967;1.1916,1.9117,1.1958;.8363,-2.702,-.3733;.2531,-2.0162,-.7492;1.5285,.3867,2.0973;2.0763,-.0654,1.4175; 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 1493 GEPOL Volume 1034.1440 GEPOL Surface-area 742.8956 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.1s -781.28089425 667.58369083 -1448.86458508 -2427.92677128 979.06218620 -0.10994480 -1557.80761614 776.52672189 2.00612236 46.000024354716 46.000024354716 92.000048709431 -49.189322824612 -4.182366395490 -53.371689220101 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -681.3279 -681.2331 -681.1649 -530.0643 -529.9414 -529.9060 -529.9042 -529.7940 -529.7105 -191.6197 -35.1969 -33.9281 -33.8374 -30.2462 -30.0620 -29.8242 -29.7041 -29.5980 -29.2956 -16.9925 -15.8925 -15.7359 -15.6668 -15.5243 -15.4852 -15.4136 -14.8191 -14.6838 -13.1139 -12.6491 -12.5577 -12.4876 -12.3589 -12.2681 -12.1079 -12.0738 -11.6372 -11.5448 -11.1500 -10.7184 -9.9484 -9.8650 -9.7786 -9.7707 -9.7276 -9.5913 3.0763 4.5425 4.6925 5.6463 6.0490 7.1566 7.2861 7.8089 7.9561 8.2789 9.0001 9.1413 9.3152 9.4985 10.8987 12.8241 13.3094 14.0949 15.2988 22.4752 22.9642 23.5685 24.2868 24.6871 25.0221 25.4191 25.8127 26.2235 26.5006 26.7010 27.1369 27.6779 28.0877 28.3960 28.7886 29.0182 29.5012 30.1029 30.5302 31.0417 31.0706 31.4663 31.6367 31.9026 32.5383 32.7740 33.0148 33.2228 33.5645 33.8363 34.1385 34.9416 35.0556 35.4232 35.6969 36.8329 37.0266 37.5378 37.7389 39.2644 39.6686 40.1306 40.6874 42.5582 43.1859 45.1688 46.3801 46.7021 47.1853 48.1022 48.2438 48.3720 48.4302 48.7686 48.8423 48.9121 48.9904 49.0548 49.1468 49.3495 49.4318 49.5252 49.5845 49.7292 50.0981 50.5270 50.8048 51.5483 51.9231 52.6175 53.3311 54.0188 54.5201 54.9843 56.4601 57.0889 63.1971 65.7213 66.4545 67.7173 67.8990 68.4216 68.9728 69.1776 70.3364 71.8107 73.3855 73.8171 74.1699 74.7331 74.8628 74.9149 84.5912 87.3468 89.0370 89.3370 270.9114 688.1760 691.6054 693.1218 694.3441 695.1340 696.4231 890.2711 890.9309 898.6322 -1.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 B F F F O H H H H O H O H H H O H O H O H 0.684169 -0.414094 -0.422286 -0.420032 -0.760122 0.474778 0.456458 0.451106 0.450301 -0.944344 0.442691 -0.937788 0.454137 0.443484 0.441442 -0.926160 0.447922 -0.910565 0.469709 -0.928935 0.448130 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 B F F F O H H H H O H O H H H O H O H O H 4.3158 9.4141 9.4223 9.4200 8.7601 0.5252 0.5435 0.5489 0.5497 8.9443 0.5573 8.9378 0.5459 0.5565 0.5586 8.9262 0.5521 8.9106 0.5303 8.9289 0.5519 5.0000 9.0000 9.0000 9.0000 8.0000 1.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 8.0000 1.0000 0.6842 -0.4141 -0.4223 -0.4200 -0.7601 0.4748 0.4565 0.4511 0.4503 -0.9443 0.4427 -0.9378 0.4541 0.4435 0.4414 -0.9262 0.4479 -0.9106 0.4697 -0.9289 0.4481 3.6858 0.9808 0.9775 0.9773 1.8897 0.7545 0.7781 0.8017 0.8038 1.5937 0.8316 1.5989 0.8119 0.8290 0.8322 1.6084 0.8278 1.6300 0.7994 1.6079 0.8304 3.6858 0.9808 0.9775 0.9773 1.8897 0.7545 0.7781 0.8017 0.8038 1.5937 0.8316 1.5989 0.8119 0.8290 0.8322 1.6084 0.8278 1.6300 0.7994 1.6079 0.8304 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.9476 0.8907 0.8799 0.8924 0.7457 0.1098 0.7744 0.7482 0.7450 0.6858 0.6945 0.1650 0.1462 0.7084 0.6940 0.1350 0.1397 0.6770 0.1516 0.6838 0.6658 0 1 0 2 0 3 0 4 4 5 4 18 6 17 7 15 8 19 9 10 9 13 9 20 10 11 11 12 11 14 13 17 14 15 15 16 16 19 17 18 19 20 -0.008507109 -781.212190303260 17.15880 -18.25213 -1.09333 -0.97214 -0.02918 -1.00132 -0.74630 0.16786 -0.57843 1.59141 4.04505 Orca 5.0.3 RELEASE 1 2 3 4 8s4p1d 8s4p1d 8s4p1d 4s 4s2p1d 4s2p1d 4s2p1d 2s 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 B F F F O H H H H O H O H H H O H O H O H 1 2 2 2 3 4 4 4 4 3 4 3 4 4 4 3 4 3 4 3 4 163.80260959999998 AuxInfo=1/0/N:1,2,3,4,5;18;16;20;10;12/E:(2,3,4);;;;;/CRV:1.4;;;;;/rA:21nB4FFFOHHHHOHOHHHOHOHOH/rB:s1;s1;s1;s1;s5;;;;;s10;;s12;s10;s12;s8;s16;s7;s18;s9;s20;/rC:-1.6744,-.0496,-.1987;-2.9824,-.5188,-.3907;-1.7193,1.3651,-.1821;-1.2102,-.4892,1.058;-.763,-.546,-1.211;-1.1604,-.5689,-2.0873;.5397,-2.7943,.5353;.0232,2.5114,.4194;.6469,.0109,1.9653;2.8981,-.8218,.041;2.5857,-.1498,-.5978;1.6447,1.0481,-1.6179;.8353,.5114,-1.5917;2.2712,-1.5591,-.0897;1.4917,1.707,-.9137;.959,2.6538,.5995;1.1938,1.9118,1.1961;.8403,-2.7013,-.3745;.2516,-2.0156,-.742;1.5257,.3851,2.0935;2.074,-.0685,1.4154; Method DFT(GTOs) Exchange PBE PBE kappa parameter XKappa 1.024500 XMuePBE 0.123457 Correlation PBE PBE beta parameter CBetaPBE 0.030000 LDAOpt PW91-LDA PostSCFGGA off Hybrid DFT is turned on ScalHFX 0.420000 ScalDFX 0.580000 ScalDFC 1.000000 ScalLDAC 1.000000 Perturbative correction 0.000000 Density functional embedding theory OFF RI-approximation to the Coulomb term is turned on functions 611 RIJ-ON(X) (HFX calculated with O(N)) on functions 611 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge -1 Mult 1 NEL 92 Dim 172 ENuc 667.5944689327 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 2.157e-02 Time for diagonalization 0.007 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.013 sec Total time needed 0.021 sec -1 1 pbeh-3c DEFGRID2 loosescf smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 cpcm smd true smdsolvent "WATER" 163.80260959999998 AuxInfo=1/0/N:1,2,3,4,5;18;16;20;10;12/E:(2,3,4);;;;;/CRV:1.4;;;;;/rA:21nB4FFFOHHHHOHOHHHOHOHOH/rB:s1;s1;s1;s1;s5;;;;;s10;;s12;s10;s12;s8;s16;s7;s18;s9;s20;/rC:-1.6744,-.0496,-.1987;-2.9824,-.5188,-.3907;-1.7193,1.3651,-.1821;-1.2102,-.4892,1.058;-.763,-.546,-1.211;-1.1604,-.5689,-2.0873;.5397,-2.7943,.5353;.0232,2.5114,.4194;.6469,.0109,1.9653;2.8981,-.8218,.041;2.5857,-.1498,-.5978;1.6447,1.0481,-1.6179;.8353,.5114,-1.5917;2.2712,-1.5591,-.0897;1.4917,1.707,-.9137;.959,2.6538,.5995;1.1938,1.9118,1.1961;.8403,-2.7013,-.3745;.2516,-2.0156,-.742;1.5257,.3851,2.0935;2.074,-.0685,1.4154; 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 1493 GEPOL Volume 1033.9502 GEPOL Surface-area 743.1542 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.2s -781.28091858 667.59446893 -1448.87538751 -2427.95075592 979.07536841 -0.11003857 -1557.80835868 776.52744010 2.00612146 46.000027506885 46.000027506885 92.000055013771 -49.189545438958 -4.182437623044 -53.371983062002 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -681.3354 -681.2311 -681.1587 -530.0561 -529.9416 -529.9065 -529.9048 -529.7943 -529.7091 -191.6218 -35.1980 -33.9321 -33.8335 -30.2479 -30.0634 -29.8227 -29.7037 -29.5941 -29.2951 -16.9916 -15.9001 -15.7384 -15.6699 -15.5264 -15.4864 -15.4145 -14.8179 -14.6857 -13.1106 -12.6492 -12.5561 -12.4900 -12.3568 -12.2676 -12.1049 -12.0708 -11.6380 -11.5462 -11.1493 -10.7157 -9.9474 -9.8651 -9.7773 -9.7726 -9.7272 -9.5902 3.0793 4.5440 4.6940 5.6502 6.0457 7.1606 7.2828 7.8178 7.9681 8.2747 9.0105 9.1425 9.3220 9.5061 10.9064 12.8221 13.3121 14.0875 15.3009 22.4742 22.9669 23.5664 24.2864 24.6843 25.0344 25.4201 25.8101 26.2203 26.5040 26.6966 27.1270 27.6730 28.0911 28.3969 28.7793 29.0193 29.5140 30.1018 30.5361 31.0488 31.0812 31.4757 31.6435 31.9073 32.5441 32.7826 33.0172 33.2255 33.5800 33.8406 34.1369 34.9377 35.0323 35.4190 35.6820 36.8264 36.9880 37.5398 37.7362 39.2723 39.7134 40.1263 40.6842 42.5372 43.1961 45.1648 46.3847 46.7137 47.2044 48.0997 48.2436 48.3718 48.4305 48.7624 48.8385 48.9121 48.9888 49.0547 49.1473 49.3529 49.4346 49.5318 49.5826 49.7288 50.0915 50.5043 50.8259 51.5599 51.9254 52.6095 53.3361 54.0299 54.5231 54.9776 56.4625 57.0777 63.1788 65.7383 66.4559 67.7617 67.9480 68.4107 68.9634 69.1918 70.3467 71.7996 73.3998 73.8241 74.1949 74.7542 74.8851 74.9314 84.5776 87.3371 89.0269 89.3505 270.9023 688.1886 691.6316 693.1236 694.3626 695.1480 696.4366 890.2819 890.9260 898.6346 -1.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 B F F F O H H H H O H O H H H O H O H O H 0.684512 -0.414544 -0.422158 -0.419586 -0.760506 0.474784 0.456468 0.451081 0.450413 -0.944475 0.442573 -0.937785 0.453971 0.443677 0.441436 -0.926017 0.448061 -0.910986 0.470058 -0.929128 0.448152 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 B F F F O H H H H O H O H H H O H O H O H 4.3155 9.4145 9.4222 9.4196 8.7605 0.5252 0.5435 0.5489 0.5496 8.9445 0.5574 8.9378 0.5460 0.5563 0.5586 8.9260 0.5519 8.9110 0.5299 8.9291 0.5518 5.0000 9.0000 9.0000 9.0000 8.0000 1.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 8.0000 1.0000 0.6845 -0.4145 -0.4222 -0.4196 -0.7605 0.4748 0.4565 0.4511 0.4504 -0.9445 0.4426 -0.9378 0.4540 0.4437 0.4414 -0.9260 0.4481 -0.9110 0.4701 -0.9291 0.4482 3.6854 0.9802 0.9776 0.9780 1.8892 0.7545 0.7779 0.8016 0.8038 1.5936 0.8317 1.5986 0.8119 0.8289 0.8324 1.6088 0.8277 1.6297 0.7992 1.6078 0.8305 3.6854 0.9802 0.9776 0.9780 1.8892 0.7545 0.7779 0.8016 0.8038 1.5936 0.8317 1.5986 0.8119 0.8289 0.8324 1.6088 0.8277 1.6297 0.7992 1.6078 0.8305 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.9471 0.8912 0.8805 0.8916 0.7457 0.1108 0.7746 0.7485 0.7447 0.6863 0.6937 0.1652 0.1457 0.7090 0.6936 0.1358 0.1402 0.6766 0.1519 0.6826 0.6656 0 1 0 2 0 3 0 4 4 5 4 18 6 17 7 15 8 19 9 10 9 13 9 20 10 11 11 12 11 14 13 17 14 15 15 16 16 19 17 18 19 20 -0.008507581 -781.212201632776 17.16845 -18.25611 -1.08766 -1.00228 -0.00882 -1.01110 -0.73011 0.16014 -0.56997 1.59066 4.04313 Orca 5.0.3 RELEASE 1 2 3 4 8s4p1d 8s4p1d 8s4p1d 4s 4s2p1d 4s2p1d 4s2p1d 2s 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 B F F F O H H H H O H O H H H O H O H O H 1 2 2 2 3 4 4 4 4 3 4 3 4 4 4 3 4 3 4 3 4 163.80260959999998 AuxInfo=1/0/N:1,2,3,4,5;18;16;20;10;12/E:(2,3,4);;;;;/CRV:1.4;;;;;/rA:21nB4FFFOHHHHOHOHHHOHOHOH/rB:s1;s1;s1;s1;s5;;;;;s10;;s12;s10;s12;s8;s16;s7;s18;s9;s20;/rC:-1.6744,-.0496,-.1987;-2.9824,-.5188,-.3907;-1.7193,1.3651,-.1821;-1.2102,-.4892,1.058;-.763,-.546,-1.211;-1.1604,-.5689,-2.0873;.5397,-2.7943,.5353;.0232,2.5114,.4194;.6469,.0109,1.9653;2.8981,-.8218,.041;2.5857,-.1498,-.5978;1.6447,1.0481,-1.6179;.8353,.5114,-1.5917;2.2712,-1.5591,-.0897;1.4917,1.707,-.9137;.959,2.6538,.5995;1.1938,1.9118,1.1961;.8403,-2.7013,-.3745;.2516,-2.0156,-.742;1.5257,.3851,2.0935;2.074,-.0685,1.4154; Method DFT(GTOs) Exchange PBE PBE kappa parameter XKappa 1.024500 XMuePBE 0.123457 Correlation PBE PBE beta parameter CBetaPBE 0.030000 LDAOpt PW91-LDA PostSCFGGA off Hybrid DFT is turned on ScalHFX 0.420000 ScalDFX 0.580000 ScalDFC 1.000000 ScalLDAC 1.000000 Perturbative correction 0.000000 Density functional embedding theory OFF RI-approximation to the Coulomb term is turned on functions 611 RIJ-ON(X) (HFX calculated with O(N)) on functions 611 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge -1 Mult 1 NEL 92 Dim 172 ENuc 667.5944689327 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 2.157e-02 Time for diagonalization 0.005 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.012 sec Total time needed 0.018 sec -1 1 pbeh-3c DEFGRID2 loosescf smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 cpcm smd true smdsolvent "WATER" 163.80260959999998 AuxInfo=1/0/N:1,2,3,4,5;18;16;20;10;12/E:(2,3,4);;;;;/CRV:1.4;;;;;/rA:21nB4FFFOHHHHOHOHHHOHOHOH/rB:s1;s1;s1;s1;s5;;;;;s10;;s12;s10;s12;s8;s16;s7;s18;s9;s20;/rC:-1.6744,-.0496,-.1987;-2.9824,-.5188,-.3907;-1.7193,1.3651,-.1821;-1.2102,-.4892,1.058;-.763,-.546,-1.211;-1.1604,-.5689,-2.0873;.5397,-2.7943,.5353;.0232,2.5114,.4194;.6469,.0109,1.9653;2.8981,-.8218,.041;2.5857,-.1498,-.5978;1.6447,1.0481,-1.6179;.8353,.5114,-1.5917;2.2712,-1.5591,-.0897;1.4917,1.707,-.9137;.959,2.6538,.5995;1.1938,1.9118,1.1961;.8403,-2.7013,-.3745;.2516,-2.0156,-.742;1.5257,.3851,2.0935;2.074,-.0685,1.4154; 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 1493 GEPOL Volume 1033.9502 GEPOL Surface-area 743.1542 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.2s -781.28092066 667.59446893 -1448.87538960 -2427.95092301 979.07553342 -0.11003923 -1557.80846757 776.52754691 2.00612132 46.000027507157 46.000027507157 92.000055014314 -49.189548928693 -4.182437783788 -53.371986712481 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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