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:-1.633,.474,.1464;-.8026,1.3143,.9121;-2.9691,.66,.5361;-1.5245,.8572,-1.2123;-1.1935,-.8942,.3515;-1.8751,-1.5362,.1293;-.0878,-1.413,1.7084;1.771,-1.5713,-.6455;2.0692,-1.1906,1.3864;1.2257,.712,-2.51;1.2134,-.214,-2.1809;2.0912,1.6428,-.0353;1.2401,1.6804,.4152;.3152,1.0014,-2.3853;1.8531,1.3808,-.9496;1.0912,-1.7697,-1.3239;.2617,-1.5728,-.8611;.5783,-1.7033,2.3616;.6407,-2.655,2.224;2.7632,-.9658,.7367;2.5961,-.0261,.5215; Method DFT(GTOs) Exchange PBE PBE kappa parameter XKappa 1.024500 XMuePBE 0.123457 Correlation PBE PBE beta parameter CBetaPBE 0.030000 LDAOpt PW91-LDA PostSCFGGA off Hybrid DFT is turned on ScalHFX 0.420000 ScalDFX 0.580000 ScalDFC 1.000000 ScalLDAC 1.000000 Perturbative correction 0.000000 Density functional embedding theory OFF RI-approximation to the Coulomb term is turned on functions 611 RIJ-ON(X) (HFX calculated with O(N)) on functions 611 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge -1 Mult 1 NEL 92 Dim 172 ENuc 663.7570135545 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 2.170e-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:-1.633,.474,.1464;-.8026,1.3143,.9121;-2.9691,.66,.5361;-1.5245,.8572,-1.2123;-1.1935,-.8942,.3515;-1.8751,-1.5362,.1293;-.0878,-1.413,1.7084;1.771,-1.5713,-.6455;2.0692,-1.1906,1.3864;1.2257,.712,-2.51;1.2134,-.214,-2.1809;2.0912,1.6428,-.0353;1.2401,1.6804,.4152;.3152,1.0014,-2.3853;1.8531,1.3808,-.9496;1.0912,-1.7697,-1.3239;.2617,-1.5728,-.8611;.5783,-1.7033,2.3616;.6407,-2.655,2.224;2.7632,-.9658,.7367;2.5961,-.0261,.5215; 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 1495 GEPOL Volume 1035.0970 GEPOL Surface-area 749.2863 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.3s -781.27956524 663.75701355 -1445.03657879 -2420.66582505 975.62924626 -0.11575954 -1557.80128048 776.52171524 2.00612713 45.999949183241 45.999949183241 91.999898366482 -49.189094526943 -4.182267144313 -53.371361671256 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 -681.3276 -681.2039 -681.1441 -530.0354 -529.9335 -529.9275 -529.9141 -529.8309 -529.6655 -191.6091 -35.1803 -33.9331 -33.8056 -30.2507 -30.0546 -29.8260 -29.6874 -29.5778 -29.2784 -16.9687 -15.9159 -15.7433 -15.6219 -15.5210 -15.4960 -15.4303 -14.8047 -14.6854 -13.1095 -12.6822 -12.5185 -12.4711 -12.3484 -12.2231 -12.1606 -11.9622 -11.6674 -11.5472 -11.1322 -10.6586 -9.9535 -9.8724 -9.8308 -9.7532 -9.7025 -9.5740 3.1437 4.4210 4.9091 5.5269 5.9500 7.1110 7.2711 7.7489 7.8932 8.2163 8.9944 9.1536 9.3247 9.4990 10.8749 12.8598 13.3165 14.0670 15.2549 22.5179 23.3994 23.6983 24.0697 24.8311 25.0342 25.2361 25.7310 26.2780 26.4935 26.6013 26.9100 27.5854 28.1031 28.3585 28.7357 29.1274 29.5702 30.2073 30.7092 31.0332 31.3000 31.4340 31.6733 31.8491 32.4725 32.8009 33.1080 33.1971 33.6053 33.9177 34.0879 34.8114 34.9273 35.2601 35.4087 36.4574 36.8936 37.4363 37.7634 39.0409 39.6005 40.3620 40.9248 41.8699 43.1544 45.2000 46.3011 46.6767 47.7069 47.8858 48.1637 48.2667 48.4203 48.6983 48.8262 48.8930 48.9265 49.1039 49.1492 49.3019 49.4111 49.5177 49.6643 49.7167 50.0740 50.4731 50.9817 51.5325 51.9736 52.2305 53.0830 54.5279 54.6570 54.9917 55.9888 56.9808 63.0776 65.6866 66.3146 67.6020 68.3714 68.5857 68.8334 69.3643 70.5562 71.6362 73.2734 73.9160 74.4326 74.5485 74.8481 75.0548 84.5117 87.2594 88.9911 89.3439 270.9724 688.2179 691.4425 693.2127 694.2674 695.0734 696.5776 890.2397 890.8947 898.5831 -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 0.686436 -0.418245 -0.416696 -0.423895 -0.761015 0.473310 0.468969 0.442765 0.442391 -0.923591 0.450173 -0.925439 0.451985 0.451501 0.447911 -0.936540 0.451634 -0.913516 0.457124 -0.948621 0.443360 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 4.3136 9.4182 9.4167 9.4239 8.7610 0.5267 0.5310 0.5572 0.5576 8.9236 0.5498 8.9254 0.5480 0.5485 0.5521 8.9365 0.5484 8.9135 0.5429 8.9486 0.5566 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 0.6864 -0.4182 -0.4167 -0.4239 -0.7610 0.4733 0.4690 0.4428 0.4424 -0.9236 0.4502 -0.9254 0.4520 0.4515 0.4479 -0.9365 0.4516 -0.9135 0.4571 -0.9486 0.4434 3.6824 0.9793 0.9770 0.9750 1.8882 0.7558 0.7997 0.8347 0.8302 1.6160 0.8261 1.6106 0.8024 0.7993 0.8275 1.6035 0.8120 1.6240 0.7754 1.5847 0.8309 3.6824 0.9793 0.9770 0.9750 1.8882 0.7558 0.7997 0.8347 0.8302 1.6160 0.8261 1.6106 0.8024 0.7993 0.8275 1.6035 0.8120 1.6240 0.7754 1.5847 0.8309 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.8866 0.9434 0.8923 0.8965 0.7464 0.1132 0.6798 0.6765 0.1583 0.1369 0.6932 0.6693 0.7517 0.1514 0.1574 0.7444 0.6773 0.1441 0.7175 0.7767 0.6870 0 1 0 2 0 3 0 4 4 5 4 6 6 17 7 15 7 19 8 17 8 19 9 10 9 13 9 14 10 15 11 12 11 14 11 20 15 16 17 18 19 20 -0.008361022 -781.211410821975 15.74797 -17.03060 -1.28264 -8.96475 7.15634 -1.80841 -0.88295 1.22926 0.34631 2.24398 5.70374 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:-1.6336,.4735,.1465;-.8022,1.3142,.9126;-2.9684,.6591,.5391;-1.5272,.859,-1.2111;-1.1936,-.894,.3492;-1.8752,-1.5365,.1291;-.0882,-1.4197,1.703;1.7699,-1.5773,-.6421;2.07,-1.1902,1.3849;1.2285,.7124,-2.5102;1.2125,-.2144,-2.1848;2.0914,1.6425,-.0354;1.2408,1.6826,.4158;.318,1.0023,-2.387;1.8506,1.3842,-.9495;1.0914,-1.7664,-1.3245;.2615,-1.5739,-.8602;.58,-1.7014,2.3567;.6369,-2.6546,2.2355;2.764,-.9651,.7359;2.5975,-.0254,.5218; Method DFT(GTOs) Exchange PBE PBE kappa parameter XKappa 1.024500 XMuePBE 0.123457 Correlation PBE PBE beta parameter CBetaPBE 0.030000 LDAOpt PW91-LDA PostSCFGGA off Hybrid DFT is turned on ScalHFX 0.420000 ScalDFX 0.580000 ScalDFC 1.000000 ScalLDAC 1.000000 Perturbative correction 0.000000 Density functional embedding theory OFF RI-approximation to the Coulomb term is turned on functions 611 RIJ-ON(X) (HFX calculated with O(N)) on functions 611 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge -1 Mult 1 NEL 92 Dim 172 ENuc 663.8288744075 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 2.169e-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 0.011 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:-1.6336,.4735,.1465;-.8022,1.3142,.9126;-2.9684,.6591,.5391;-1.5272,.859,-1.2111;-1.1936,-.894,.3492;-1.8752,-1.5365,.1291;-.0882,-1.4197,1.703;1.7699,-1.5773,-.6421;2.07,-1.1902,1.3849;1.2285,.7124,-2.5102;1.2125,-.2144,-2.1848;2.0914,1.6425,-.0354;1.2408,1.6826,.4158;.318,1.0023,-2.387;1.8506,1.3842,-.9495;1.0914,-1.7664,-1.3245;.2615,-1.5739,-.8602;.58,-1.7014,2.3567;.6369,-2.6546,2.2355;2.764,-.9651,.7359;2.5975,-.0254,.5218; 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 1497 GEPOL Volume 1034.7986 GEPOL Surface-area 749.0887 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.2s -781.27955798 663.82887441 -1445.10843239 -2420.84019958 975.73176719 -0.11588517 -1557.81120861 776.53165063 2.00611425 45.999953458215 45.999953458215 91.999906916430 -49.190457773969 -4.182414483134 -53.372872257102 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 -681.3184 -681.2002 -681.1422 -530.0303 -529.9321 -529.9232 -529.9169 -529.8298 -529.6600 -191.6048 -35.1766 -33.9243 -33.8062 -30.2535 -30.0634 -29.8270 -29.6895 -29.5846 -29.2797 -16.9696 -15.9214 -15.7397 -15.6223 -15.5166 -15.5033 -15.4311 -14.8036 -14.6823 -13.1094 -12.6832 -12.5169 -12.4747 -12.3544 -12.2215 -12.1576 -11.9553 -11.6636 -11.5439 -11.1290 -10.6617 -9.9556 -9.8779 -9.8281 -9.7533 -9.7040 -9.5670 3.1501 4.4232 4.9117 5.5274 5.9504 7.1164 7.2757 7.7642 7.9050 8.2131 8.9967 9.1504 9.3300 9.5139 10.8543 12.8780 13.3186 14.0652 15.2549 22.5023 23.4064 23.7057 24.0720 24.8302 25.0412 25.2309 25.7284 26.2756 26.4990 26.6062 26.9200 27.5825 28.1146 28.3639 28.7435 29.1333 29.5933 30.2052 30.7085 31.0377 31.2990 31.4366 31.6680 31.8549 32.4815 32.8072 33.1088 33.1987 33.6044 33.9217 34.0910 34.8087 34.9272 35.2494 35.4108 36.4624 36.8991 37.4402 37.7682 39.0171 39.6004 40.3484 40.9014 41.8397 43.1318 45.2006 46.3153 46.6842 47.7092 47.8830 48.1603 48.2675 48.4154 48.6963 48.8194 48.8901 48.9261 49.0983 49.1508 49.3080 49.3920 49.5174 49.6624 49.7131 50.0855 50.4715 50.9897 51.5527 51.9879 52.2267 53.0866 54.5192 54.6582 54.9847 55.9861 56.9951 63.1194 65.6797 66.3010 67.6020 68.3869 68.5856 68.8730 69.3821 70.6065 71.6591 73.3026 73.8761 74.4433 74.5808 74.9219 75.0696 84.5353 87.2611 89.0021 89.3415 270.9923 688.2211 691.4485 693.2098 694.2710 695.0833 696.5895 890.2374 890.9025 898.5768 -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 0.685705 -0.419046 -0.416485 -0.423554 -0.760378 0.473449 0.469003 0.442747 0.442686 -0.923526 0.450376 -0.925407 0.451904 0.451411 0.447920 -0.936494 0.451715 -0.913497 0.457163 -0.949000 0.443308 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 4.3143 9.4190 9.4165 9.4236 8.7604 0.5266 0.5310 0.5573 0.5573 8.9235 0.5496 8.9254 0.5481 0.5486 0.5521 8.9365 0.5483 8.9135 0.5428 8.9490 0.5567 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 0.6857 -0.4190 -0.4165 -0.4236 -0.7604 0.4734 0.4690 0.4427 0.4427 -0.9235 0.4504 -0.9254 0.4519 0.4514 0.4479 -0.9365 0.4517 -0.9135 0.4572 -0.9490 0.4433 3.6833 0.9782 0.9772 0.9752 1.8889 0.7556 0.7996 0.8347 0.8300 1.6162 0.8259 1.6106 0.8024 0.7992 0.8275 1.6037 0.8119 1.6240 0.7754 1.5844 0.8310 3.6833 0.9782 0.9772 0.9752 1.8889 0.7556 0.7996 0.8347 0.8300 1.6162 0.8259 1.6106 0.8024 0.7992 0.8275 1.6037 0.8119 1.6240 0.7754 1.5844 0.8310 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.8856 0.9436 0.8932 0.8974 0.7462 0.1133 0.6797 0.6767 0.1582 0.1370 0.6928 0.6692 0.7521 0.1514 0.1574 0.7445 0.6774 0.1440 0.7174 0.7768 0.6872 0 1 0 2 0 3 0 4 4 5 4 6 6 17 7 15 7 19 8 17 8 19 9 10 9 13 9 14 10 15 11 12 11 14 11 20 15 16 17 18 19 20 -0.008357606 -781.211420724756 15.74472 -17.03925 -1.29453 -8.97511 7.14684 -1.82827 -0.88172 1.24030 0.35858 2.26869 5.76656 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:-1.6336,.4735,.1465;-.8022,1.3142,.9126;-2.9684,.6591,.5391;-1.5272,.859,-1.2111;-1.1936,-.894,.3492;-1.8752,-1.5365,.1291;-.0882,-1.4197,1.703;1.7699,-1.5773,-.6421;2.07,-1.1902,1.3849;1.2285,.7124,-2.5102;1.2125,-.2144,-2.1848;2.0914,1.6425,-.0354;1.2408,1.6826,.4158;.318,1.0023,-2.387;1.8506,1.3842,-.9495;1.0914,-1.7664,-1.3245;.2615,-1.5739,-.8602;.58,-1.7014,2.3567;.6369,-2.6546,2.2355;2.764,-.9651,.7359;2.5975,-.0254,.5218; Method DFT(GTOs) Exchange PBE PBE kappa parameter XKappa 1.024500 XMuePBE 0.123457 Correlation PBE PBE beta parameter CBetaPBE 0.030000 LDAOpt PW91-LDA PostSCFGGA off Hybrid DFT is turned on ScalHFX 0.420000 ScalDFX 0.580000 ScalDFC 1.000000 ScalLDAC 1.000000 Perturbative correction 0.000000 Density functional embedding theory OFF RI-approximation to the Coulomb term is turned on functions 611 RIJ-ON(X) (HFX calculated with O(N)) on functions 611 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge -1 Mult 1 NEL 92 Dim 172 ENuc 663.8288744075 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 2.169e-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:-1.6336,.4735,.1465;-.8022,1.3142,.9126;-2.9684,.6591,.5391;-1.5272,.859,-1.2111;-1.1936,-.894,.3492;-1.8752,-1.5365,.1291;-.0882,-1.4197,1.703;1.7699,-1.5773,-.6421;2.07,-1.1902,1.3849;1.2285,.7124,-2.5102;1.2125,-.2144,-2.1848;2.0914,1.6425,-.0354;1.2408,1.6826,.4158;.318,1.0023,-2.387;1.8506,1.3842,-.9495;1.0914,-1.7664,-1.3245;.2615,-1.5739,-.8602;.58,-1.7014,2.3567;.6369,-2.6546,2.2355;2.764,-.9651,.7359;2.5975,-.0254,.5218; 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 1497 GEPOL Volume 1034.7986 GEPOL Surface-area 749.0887 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.2s -781.27953313 663.82887441 -1445.10840753 -2420.83868415 975.73027661 -0.11588629 -1557.80955107 776.53001794 2.00611633 45.999953460216 45.999953460216 91.999906920433 -49.190411424516 -4.182412340723 -53.372823765239 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 -681.3209 -681.2008 -681.1416 -530.0240 -529.9314 -529.9221 -529.9136 -529.8286 -529.6576 -191.6042 -35.1767 -33.9246 -33.8062 -30.2527 -30.0612 -29.8263 -29.6887 -29.5834 -29.2787 -16.9693 -15.9198 -15.7389 -15.6219 -15.5163 -15.5025 -15.4306 -14.8037 -14.6822 -13.1090 -12.6831 -12.5167 -12.4747 -12.3535 -12.2211 -12.1574 -11.9545 -11.6637 -11.5439 -11.1291 -10.6607 -9.9536 -9.8775 -9.8277 -9.7527 -9.7032 -9.5664 3.1504 4.4239 4.9123 5.5278 5.9511 7.1167 7.2761 7.7648 7.9052 8.2134 8.9971 9.1506 9.3305 9.5147 10.8547 12.8785 13.3189 14.0656 15.2552 22.5024 23.4070 23.7063 24.0719 24.8305 25.0417 25.2314 25.7291 26.2759 26.4998 26.6065 26.9208 27.5829 28.1151 28.3643 28.7438 29.1341 29.5938 30.2056 30.7090 31.0387 31.2996 31.4372 31.6683 31.8553 32.4824 32.8077 33.1090 33.1989 33.6047 33.9218 34.0915 34.8089 34.9275 35.2497 35.4109 36.4627 36.8994 37.4402 37.7682 39.0176 39.6009 40.3488 40.9021 41.8398 43.1320 45.2008 46.3154 46.6843 47.7098 47.8842 48.1608 48.2677 48.4165 48.6969 48.8213 48.8904 48.9265 49.0988 49.1513 49.3081 49.3926 49.5176 49.6629 49.7136 50.0861 50.4720 50.9903 51.5535 51.9883 52.2270 53.0869 54.5196 54.6588 54.9849 55.9870 56.9954 63.1200 65.6801 66.3014 67.6023 68.3875 68.5861 68.8744 69.3824 70.6071 71.6596 73.3035 73.8764 74.4436 74.5809 74.9224 75.0707 84.5358 87.2612 89.0023 89.3415 270.9928 688.2228 691.4524 693.2116 694.2727 695.0859 696.5910 890.2361 890.9026 898.5761 -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 0.685703 -0.419093 -0.416483 -0.423559 -0.760314 0.473438 0.468943 0.442731 0.442668 -0.923497 0.450380 -0.925390 0.451890 0.451390 0.447913 -0.936478 0.451701 -0.913421 0.457158 -0.948972 0.443294 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 4.3143 9.4191 9.4165 9.4236 8.7603 0.5266 0.5311 0.5573 0.5573 8.9235 0.5496 8.9254 0.5481 0.5486 0.5521 8.9365 0.5483 8.9134 0.5428 8.9490 0.5567 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 0.6857 -0.4191 -0.4165 -0.4236 -0.7603 0.4734 0.4689 0.4427 0.4427 -0.9235 0.4504 -0.9254 0.4519 0.4514 0.4479 -0.9365 0.4517 -0.9134 0.4572 -0.9490 0.4433 3.6833 0.9781 0.9772 0.9752 1.8890 0.7556 0.7996 0.8347 0.8300 1.6162 0.8259 1.6107 0.8024 0.7992 0.8275 1.6037 0.8119 1.6241 0.7754 1.5844 0.8311 3.6833 0.9781 0.9772 0.9752 1.8890 0.7556 0.7996 0.8347 0.8300 1.6162 0.8259 1.6107 0.8024 0.7992 0.8275 1.6037 0.8119 1.6241 0.7754 1.5844 0.8311 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.8855 0.9436 0.8932 0.8975 0.7462 0.1133 0.6797 0.6767 0.1582 0.1370 0.6928 0.6692 0.7522 0.1514 0.1574 0.7445 0.6774 0.1440 0.7174 0.7768 0.6872 0 1 0 2 0 3 0 4 4 5 4 6 6 17 7 15 7 19 8 17 8 19 9 10 9 13 9 14 10 15 11 12 11 14 11 20 15 16 17 18 19 20 -0.008357606 -781.211395870842 15.74472 -17.03919 -1.29447 -8.97511 7.14663 -1.82848 -0.88172 1.24025 0.35853 2.26882 5.76688