Orca 5.0.3 RELEASE 1 2 8s4p1d 4s 4s2p1d 2s 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 O H H H H H O H O H H H O H O H O H O H H O H H O H H 1 2 2 2 2 2 1 2 1 2 2 2 1 2 1 2 1 2 1 2 2 1 2 2 1 2 2 143.9946 AuxInfo=1/0/N:1;15;13;17;7;9;19;22;25/rA:27nOHHHHHOHOHHHOHOHOHOHHOHHOHH/rB:s1;s1;;;;;s7;;s9;s7;s9;s5;s13;s4;s15;s6;s17;;s19;s19;;s22;s22;;s25;s25;/rC:2.4155,-.05,1.4829;2.2725,.5623,.72;3.3686,-.1296,1.5881;-1.0525,1.2265,.372;-1.4459,.9473,-1.7674;.0179,-.3639,-2.4018;1.8577,1.4877,-.6583;1.7088,.7682,-1.2975;-1.2037,-.0494,1.4528;-.6662,-.7416,1.0196;.9535,1.8039,-.474;-.6495,.2381,2.2091;-1.5789,.2661,-2.4546;-2.0539,-.4491,-1.9896;-.9041,1.9204,-.3203;-1.3871,2.6993,-.0264;.9339,-.688,-2.2215;1.2377,-1.1008,-3.0362;-2.7916,-1.7668,-.9362;-2.866,-1.2935,-.1008;-2.0333,-2.3435,-.8052;.6217,.7109,3.402;1.3578,.4651,2.8042;.6432,1.6732,3.4246;.6029,-1.9105,.2896;1.3134,-1.438,.7549;.6871,-1.597,-.6296; 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 639 RIJ-ON(X) (HFX calculated with O(N)) on functions 639 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 90 Dim 171 ENuc 610.1088304478 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 3.243e-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 0.009 sec Total time needed 0.018 sec 0 1 pbeh-3c DEFGRID2 loosescf smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 cpcm smd true smdsolvent "WATER" 143.9946 AuxInfo=1/0/N:1;15;13;17;7;9;19;22;25/rA:27nOHHHHHOHOHHHOHOHOHOHHOHHOHH/rB:s1;s1;;;;;s7;;s9;s7;s9;s5;s13;s4;s15;s6;s17;;s19;s19;;s22;s22;;s25;s25;/rC:2.4155,-.05,1.4829;2.2725,.5623,.72;3.3686,-.1296,1.5881;-1.0525,1.2265,.372;-1.4459,.9473,-1.7674;.0179,-.3639,-2.4018;1.8577,1.4877,-.6583;1.7088,.7682,-1.2975;-1.2037,-.0494,1.4528;-.6662,-.7416,1.0196;.9535,1.8039,-.474;-.6495,.2381,2.2091;-1.5789,.2661,-2.4546;-2.0539,-.4491,-1.9896;-.9041,1.9204,-.3203;-1.3871,2.6993,-.0264;.9339,-.688,-2.2215;1.2377,-1.1008,-3.0362;-2.7916,-1.7668,-.9362;-2.866,-1.2935,-.1008;-2.0333,-2.3435,-.8052;.6217,.7109,3.402;1.3578,.4651,2.8042;.6432,1.6732,3.4246;.6029,-1.9105,.2896;1.3134,-1.438,.7549;.6871,-1.597,-.6296; Epsilon 78.3550 Refrac 1.3328 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM O H 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 1961 GEPOL Volume 1053.0067 GEPOL Surface-area 837.2384 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.3s) Overall time for CPCM initialization 0.4s -686.58938973 610.10883045 -1296.69822018 -2162.04855653 865.35033636 -0.06864846 -1368.84648904 682.25709931 2.00634994 45.000003489738 45.000003489738 90.000006979476 -45.095448453043 -4.020198737761 -49.115647190804 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 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 -530.4553 -530.2647 -530.2020 -530.2001 -530.0407 -529.9713 -529.8981 -529.8471 -529.8272 -30.5396 -30.4304 -30.2334 -30.1759 -30.0124 -29.8335 -29.7350 -29.4827 -29.4515 -16.1983 -16.1385 -16.0860 -16.0307 -15.8652 -15.6880 -15.6569 -15.6256 -15.5204 -13.3757 -12.9991 -12.6798 -12.5960 -12.3269 -12.1821 -11.9845 -11.8798 -11.3473 -10.2382 -10.1399 -10.1025 -10.0731 -9.9582 -9.9080 -9.8382 -9.8182 -9.7535 2.6078 3.9263 4.2330 4.4032 5.0731 5.9294 6.1794 6.4394 6.7268 7.6665 8.2066 8.5399 8.9180 9.1680 9.2329 9.3903 9.6791 9.8777 22.2133 22.5212 22.5726 23.0013 23.3074 23.6332 23.8984 24.5148 25.0430 25.0824 25.4291 25.6884 26.1274 26.2914 26.5044 26.7938 27.1798 27.3132 27.5868 28.1501 28.6447 28.8070 28.9687 29.6076 29.9435 30.0094 30.4407 30.8647 30.8973 31.5953 31.9813 32.2887 32.8331 33.1489 33.3459 33.8386 34.2283 34.3824 35.1396 36.2659 37.1219 37.9353 38.7416 38.9906 39.6377 46.8662 47.4626 47.8289 48.0599 48.1583 48.2297 48.3649 48.4284 48.4899 48.5164 48.5825 48.6365 48.6502 48.7942 48.8009 48.8747 48.9301 48.9856 49.0492 49.1148 49.1670 49.3284 49.3833 49.6294 50.5324 50.6331 50.8666 51.7940 53.3046 53.5158 53.8135 53.9395 54.5521 54.8511 55.5596 56.2986 65.2574 67.9891 68.5960 68.8371 69.4628 69.6707 69.8888 70.2896 70.5508 72.6325 73.8846 74.2576 74.4519 74.5749 74.8448 74.9863 75.2125 75.6620 686.9795 687.9994 690.0763 691.7018 693.7244 694.4665 695.3283 695.9324 696.6202 0.0000000 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 O H H H H H O H O H H H O H O H O H O H H O H H O H H -0.901539 0.466846 0.468248 0.466799 0.452743 0.462807 -0.932381 0.453281 -0.941047 0.445415 0.453541 0.451196 -0.941473 0.449805 -0.904340 0.466141 -0.903747 0.466929 -0.873707 0.464552 0.466087 -0.913020 0.461569 0.457558 -0.939352 0.447245 0.449845 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 O H H H H H O H O H H H O H O H O H O H H O H H O H H 8.9015 0.5332 0.5318 0.5332 0.5473 0.5372 8.9324 0.5467 8.9410 0.5546 0.5465 0.5488 8.9415 0.5502 8.9043 0.5339 8.9037 0.5331 8.8737 0.5354 0.5339 8.9130 0.5384 0.5424 8.9394 0.5528 0.5502 8.0000 1.0000 1.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 -0.9015 0.4668 0.4682 0.4668 0.4527 0.4628 -0.9324 0.4533 -0.9410 0.4454 0.4535 0.4512 -0.9415 0.4498 -0.9043 0.4661 -0.9037 0.4669 -0.8737 0.4646 0.4661 -0.9130 0.4616 0.4576 -0.9394 0.4472 0.4498 1.6795 0.8084 0.7661 0.8088 0.8181 0.8126 1.6145 0.8148 1.6064 0.8286 0.8161 0.8236 1.6024 0.8215 1.6764 0.7682 1.6724 0.7675 1.6718 0.7764 0.7712 1.6266 0.8101 0.7753 1.5960 0.8201 0.8216 1.6795 0.8084 0.7661 0.8088 0.8181 0.8126 1.6145 0.8148 1.6064 0.8286 0.8161 0.8236 1.6024 0.8215 1.6764 0.7682 1.6724 0.7675 1.6718 0.7764 0.7712 1.6266 0.8101 0.7753 1.5960 0.8201 0.8216 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.6316 0.7638 0.1350 0.1104 0.1720 0.1805 0.6223 0.6890 0.1293 0.1767 0.6332 0.7011 0.6967 0.1137 0.6830 0.6749 0.1414 0.1209 0.1486 0.6909 0.1313 0.7657 0.7649 0.1236 0.7576 0.7627 0.6731 0.7766 0.7085 0.6964 0 1 0 2 0 22 0 25 1 6 3 8 3 14 4 12 4 14 5 12 5 16 6 7 6 10 7 16 8 9 8 11 9 24 10 14 11 21 12 13 13 18 14 15 16 17 16 26 18 19 18 20 21 22 21 23 24 25 24 26 -0.010901025 -686.521047321818 1.24792 -0.03346 1.21447 0.90385 -0.01366 0.89018 0.24226 -0.02470 0.21756 1.52141 3.86712 Orca 5.0.3 RELEASE 1 2 8s4p1d 4s 4s2p1d 2s 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 O H H H H H O H O H H H O H O H O H O H H O H H O H H 1 2 2 2 2 2 1 2 1 2 2 2 1 2 1 2 1 2 1 2 2 1 2 2 1 2 2 143.9946 AuxInfo=1/0/N:1;15;13;17;7;9;19;22;25/rA:27nOHHHHHOHOHHHOHOHOHOHHOHHOHH/rB:s1;s1;;;;;s7;;s9;s7;s9;s5;s13;s4;s15;s6;s17;;s19;s19;;s22;s22;;s25;s25;/rC:2.4148,-.0495,1.4822;2.2732,.5611,.7175;3.3677,-.1278,1.5894;-1.0526,1.225,.3755;-1.4446,.9496,-1.7664;.0181,-.36,-2.4031;1.858,1.4853,-.6602;1.7073,.7655,-1.2986;-1.2031,-.0517,1.4561;-.6667,-.7434,1.0208;.9542,1.7998,-.4723;-.6472,.2347,2.2111;-1.5774,.2677,-2.4531;-2.0539,-.4458,-1.9867;-.9021,1.9188,-.3167;-1.3846,2.6976,-.0231;.9314,-.6902,-2.2214;1.2341,-1.104,-3.0353;-2.7904,-1.7658,-.9389;-2.864,-1.2937,-.103;-2.0298,-2.3413,-.8097;.6252,.7126,3.4046;1.3578,.4717,2.8006;.6307,1.6748,3.4142;.601,-1.9078,.2911;1.3159,-1.4391,.7543;.6868,-1.5968,-.6288; 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 639 RIJ-ON(X) (HFX calculated with O(N)) on functions 639 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 90 Dim 171 ENuc 610.2702273758 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 3.246e-02 Time for diagonalization 0.010 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.021 sec Total time needed 0.032 sec 0 1 pbeh-3c DEFGRID2 loosescf smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 cpcm smd true smdsolvent "WATER" 143.9946 AuxInfo=1/0/N:1;15;13;17;7;9;19;22;25/rA:27nOHHHHHOHOHHHOHOHOHOHHOHHOHH/rB:s1;s1;;;;;s7;;s9;s7;s9;s5;s13;s4;s15;s6;s17;;s19;s19;;s22;s22;;s25;s25;/rC:2.4148,-.0495,1.4822;2.2732,.5611,.7175;3.3677,-.1278,1.5894;-1.0526,1.225,.3755;-1.4446,.9496,-1.7664;.0181,-.36,-2.4031;1.858,1.4853,-.6602;1.7073,.7655,-1.2986;-1.2031,-.0517,1.4561;-.6667,-.7434,1.0208;.9542,1.7998,-.4723;-.6472,.2347,2.2111;-1.5774,.2677,-2.4531;-2.0539,-.4458,-1.9867;-.9021,1.9188,-.3167;-1.3846,2.6976,-.0231;.9314,-.6902,-2.2214;1.2341,-1.104,-3.0353;-2.7904,-1.7658,-.9389;-2.864,-1.2937,-.103;-2.0298,-2.3413,-.8097;.6252,.7126,3.4046;1.3578,.4717,2.8006;.6307,1.6748,3.4142;.601,-1.9078,.2911;1.3159,-1.4391,.7543;.6868,-1.5968,-.6288; Epsilon 78.3550 Refrac 1.3328 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM O H 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 1959 GEPOL Volume 1052.7558 GEPOL Surface-area 836.9810 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.3s) Overall time for CPCM initialization 0.4s -686.58948402 610.27022738 -1296.85971140 -2162.35513579 865.49542439 -0.06876010 -1368.85071126 682.26122724 2.00634399 45.000005732440 45.000005732440 90.000011464880 -45.095918901778 -4.020315575179 -49.116234476957 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 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 -530.4555 -530.2664 -530.2022 -530.2014 -530.0363 -529.9703 -529.9001 -529.8485 -529.8264 -30.5416 -30.4298 -30.2359 -30.1794 -30.0154 -29.8348 -29.7360 -29.4838 -29.4524 -16.1985 -16.1371 -16.0872 -16.0295 -15.8648 -15.6851 -15.6560 -15.6279 -15.5202 -13.3801 -12.9966 -12.6838 -12.5965 -12.3280 -12.1847 -11.9909 -11.8821 -11.3491 -10.2375 -10.1407 -10.1044 -10.0755 -9.9565 -9.9084 -9.8404 -9.8171 -9.7520 2.6083 3.9268 4.2376 4.4027 5.0788 5.9279 6.1850 6.4442 6.7326 7.6671 8.2129 8.5440 8.9186 9.1734 9.2406 9.3968 9.6891 9.8721 22.2114 22.5159 22.5685 22.9982 23.3032 23.6403 23.8947 24.5107 25.0483 25.0815 25.4284 25.6846 26.1312 26.2964 26.5067 26.7950 27.1810 27.3191 27.5920 28.1485 28.6466 28.8106 28.9662 29.6136 29.9441 30.0194 30.4541 30.8633 30.9104 31.6058 31.9851 32.2991 32.8454 33.1464 33.3591 33.8296 34.2510 34.3856 35.1508 36.2767 37.1219 37.9340 38.7457 38.9832 39.6439 46.8725 47.4652 47.8281 48.0596 48.1544 48.2280 48.3652 48.4272 48.4905 48.5152 48.5795 48.6361 48.6489 48.7937 48.8023 48.8748 48.9285 48.9844 49.0498 49.1159 49.1608 49.3280 49.3872 49.6191 50.5347 50.6347 50.8492 51.7718 53.3008 53.5064 53.8103 53.9489 54.5448 54.8596 55.5597 56.2986 65.2452 68.0095 68.6322 68.8314 69.4859 69.6859 69.9015 70.3065 70.5793 72.6108 73.9063 74.2581 74.4920 74.5971 74.8385 74.9797 75.2008 75.6525 686.9842 688.0065 690.0830 691.7060 693.7531 694.4769 695.3345 695.9489 696.6312 0.0000000 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 O H H H H H O H O H H H O H O H O H O H H O H H O H H -0.901561 0.466914 0.468231 0.466753 0.452779 0.462949 -0.932408 0.453288 -0.941225 0.445694 0.453586 0.450815 -0.941501 0.449799 -0.904251 0.466128 -0.903923 0.466892 -0.873541 0.464595 0.466170 -0.913088 0.461456 0.457438 -0.939263 0.447313 0.449962 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 O H H H H H O H O H H H O H O H O H O H H O H H O H H 8.9016 0.5331 0.5318 0.5332 0.5472 0.5371 8.9324 0.5467 8.9412 0.5543 0.5464 0.5492 8.9415 0.5502 8.9043 0.5339 8.9039 0.5331 8.8735 0.5354 0.5338 8.9131 0.5385 0.5426 8.9393 0.5527 0.5500 8.0000 1.0000 1.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 -0.9016 0.4669 0.4682 0.4668 0.4528 0.4629 -0.9324 0.4533 -0.9412 0.4457 0.4536 0.4508 -0.9415 0.4498 -0.9043 0.4661 -0.9039 0.4669 -0.8735 0.4646 0.4662 -0.9131 0.4615 0.4574 -0.9393 0.4473 0.4500 1.6796 0.8083 0.7661 0.8088 0.8179 0.8125 1.6145 0.8149 1.6061 0.8284 0.8161 0.8240 1.6024 0.8215 1.6765 0.7682 1.6722 0.7675 1.6721 0.7763 0.7712 1.6265 0.8103 0.7753 1.5964 0.8200 0.8215 1.6796 0.8083 0.7661 0.8088 0.8179 0.8125 1.6145 0.8149 1.6061 0.8284 0.8161 0.8240 1.6024 0.8215 1.6765 0.7682 1.6722 0.7675 1.6721 0.7763 0.7712 1.6265 0.8103 0.7753 1.5964 0.8200 0.8215 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.6313 0.7638 0.1353 0.1104 0.1722 0.1805 0.6224 0.6890 0.1292 0.1770 0.6328 0.7010 0.6966 0.1138 0.6823 0.6754 0.1419 0.1210 0.1486 0.6905 0.1318 0.7657 0.7649 0.1237 0.7576 0.7626 0.6730 0.7767 0.7085 0.6962 0 1 0 2 0 22 0 25 1 6 3 8 3 14 4 12 4 14 5 12 5 16 6 7 6 10 7 16 8 9 8 11 9 24 10 14 11 21 12 13 13 18 14 15 16 17 16 26 18 19 18 20 21 22 21 23 24 25 24 26 -0.010909148 -686.521081888906 1.23780 -0.03496 1.20284 0.90647 -0.01593 0.89054 0.22378 -0.02880 0.19499 1.50927 3.83627 Orca 5.0.3 RELEASE 1 2 8s4p1d 4s 4s2p1d 2s 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 O H H H H H O H O H H H O H O H O H O H H O H H O H H 1 2 2 2 2 2 1 2 1 2 2 2 1 2 1 2 1 2 1 2 2 1 2 2 1 2 2 143.9946 AuxInfo=1/0/N:1;15;13;17;7;9;19;22;25/rA:27nOHHHHHOHOHHHOHOHOHOHHOHHOHH/rB:s1;s1;;;;;s7;;s9;s7;s9;s5;s13;s4;s15;s6;s17;;s19;s19;;s22;s22;;s25;s25;/rC:2.4136,-.0465,1.4822;2.2722,.562,.7154;3.3663,-.1222,1.5907;-1.0492,1.221,.3842;-1.4414,.9536,-1.7605;.0111,-.3671,-2.4012;1.8587,1.4794,-.6637;1.706,.7596,-1.3018;-1.2032,-.0603,1.4597;-.6633,-.75,1.025;.9552,1.7941,-.4748;-.6496,.2282,2.2147;-1.5746,.2752,-2.4506;-2.0512,-.4397,-1.9855;-.8973,1.9157,-.3072;-1.3795,2.6937,-.0121;.9268,-.6917,-2.2223;1.2277,-1.1092,-3.0344;-2.7855,-1.761,-.9468;-2.8601,-1.2945,-.1078;-2.0239,-2.3373,-.8197;.6256,.7198,3.4029;1.3585,.4765,2.8002;.618,1.6817,3.393;.6009,-1.9066,.2924;1.3146,-1.4349,.7552;.6834,-1.5921,-.6268; 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 639 RIJ-ON(X) (HFX calculated with O(N)) on functions 639 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 90 Dim 171 ENuc 610.6754772176 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 3.245e-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 0.017 sec Total time needed 0.027 sec 0 1 pbeh-3c DEFGRID2 loosescf smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 cpcm smd true smdsolvent "WATER" 143.9946 AuxInfo=1/0/N:1;15;13;17;7;9;19;22;25/rA:27nOHHHHHOHOHHHOHOHOHOHHOHHOHH/rB:s1;s1;;;;;s7;;s9;s7;s9;s5;s13;s4;s15;s6;s17;;s19;s19;;s22;s22;;s25;s25;/rC:2.4136,-.0465,1.4822;2.2722,.562,.7154;3.3663,-.1222,1.5907;-1.0492,1.221,.3842;-1.4414,.9536,-1.7605;.0111,-.3671,-2.4012;1.8587,1.4794,-.6637;1.706,.7596,-1.3018;-1.2032,-.0603,1.4597;-.6633,-.75,1.025;.9552,1.7941,-.4748;-.6496,.2282,2.2147;-1.5746,.2752,-2.4506;-2.0512,-.4397,-1.9855;-.8973,1.9157,-.3072;-1.3795,2.6937,-.0121;.9268,-.6917,-2.2223;1.2277,-1.1092,-3.0344;-2.7855,-1.761,-.9468;-2.8601,-1.2945,-.1078;-2.0239,-2.3373,-.8197;.6256,.7198,3.4029;1.3585,.4765,2.8002;.618,1.6817,3.393;.6009,-1.9066,.2924;1.3146,-1.4349,.7552;.6834,-1.5921,-.6268; Epsilon 78.3550 Refrac 1.3328 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM O H 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 1958 GEPOL Volume 1051.9980 GEPOL Surface-area 836.0148 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.3s) Overall time for CPCM initialization 0.3s -686.58966621 610.67547722 -1297.26514343 -2163.14115558 865.87601215 -0.06891714 -1368.85469119 682.26502498 2.00633865 45.000013540002 45.000013540002 90.000027080005 -45.096398759744 -4.020553241114 -49.116952000858 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 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 -530.4644 -530.2641 -530.2027 -530.1940 -530.0326 -529.9683 -529.8942 -529.8494 -529.8327 -30.5456 -30.4321 -30.2373 -30.1812 -30.0169 -29.8376 -29.7351 -29.4831 -29.4511 -16.1980 -16.1345 -16.0872 -16.0280 -15.8630 -15.6827 -15.6581 -15.6279 -15.5193 -13.3890 -12.9952 -12.6889 -12.5988 -12.3313 -12.1883 -11.9966 -11.8829 -11.3497 -10.2396 -10.1406 -10.1018 -10.0757 -9.9540 -9.9070 -9.8388 -9.8182 -9.7522 2.6093 3.9269 4.2473 4.4024 5.0883 5.9276 6.1895 6.4547 6.7434 7.6752 8.2207 8.5492 8.9255 9.1860 9.2577 9.4089 9.7067 9.8713 22.2034 22.5063 22.5523 22.9895 23.2925 23.6477 23.8908 24.5145 25.0504 25.0759 25.4255 25.6846 26.1325 26.2935 26.5060 26.8079 27.1897 27.3198 27.5940 28.1524 28.6534 28.8154 28.9628 29.6261 29.9520 30.0447 30.4635 30.8636 30.9415 31.6270 31.9967 32.3160 32.8568 33.1570 33.3814 33.8392 34.2787 34.3868 35.1622 36.2965 37.1258 37.9552 38.7673 38.9982 39.6587 46.8758 47.4787 47.8289 48.0579 48.1539 48.2288 48.3620 48.4251 48.4874 48.5129 48.5801 48.6454 48.6467 48.7940 48.8042 48.8724 48.9300 48.9893 49.0530 49.1149 49.1643 49.3325 49.3902 49.6212 50.5316 50.6160 50.8416 51.7490 53.2948 53.5029 53.8154 53.9490 54.5643 54.8526 55.5689 56.2945 65.2235 68.0434 68.6392 68.8485 69.5117 69.7352 69.9155 70.3504 70.6157 72.5947 73.9326 74.2677 74.4674 74.6265 74.9248 75.0052 75.1929 75.6722 686.9892 688.0250 690.1034 691.7300 693.7725 694.5064 695.3614 695.9850 696.6565 -0.0000000 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 O H H H H H O H O H H H O H O H O H O H H O H H O H H -0.901773 0.467048 0.468165 0.466550 0.452696 0.463120 -0.932661 0.453416 -0.941403 0.445848 0.453745 0.450585 -0.941750 0.450095 -0.904024 0.466181 -0.904140 0.466861 -0.873388 0.464756 0.466316 -0.913181 0.461377 0.457310 -0.939203 0.447377 0.450077 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 O H H H H H O H O H H H O H O H O H O H H O H H O H H 8.9018 0.5330 0.5318 0.5334 0.5473 0.5369 8.9327 0.5466 8.9414 0.5542 0.5463 0.5494 8.9417 0.5499 8.9040 0.5338 8.9041 0.5331 8.8734 0.5352 0.5337 8.9132 0.5386 0.5427 8.9392 0.5526 0.5499 8.0000 1.0000 1.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 -0.9018 0.4670 0.4682 0.4666 0.4527 0.4631 -0.9327 0.4534 -0.9414 0.4458 0.4537 0.4506 -0.9417 0.4501 -0.9040 0.4662 -0.9041 0.4669 -0.8734 0.4648 0.4663 -0.9132 0.4614 0.4573 -0.9392 0.4474 0.4501 1.6795 0.8082 0.7662 0.8091 0.8180 0.8124 1.6145 0.8148 1.6059 0.8284 0.8159 0.8241 1.6025 0.8212 1.6769 0.7681 1.6720 0.7676 1.6727 0.7762 0.7710 1.6263 0.8105 0.7754 1.5968 0.8200 0.8214 1.6795 0.8082 0.7662 0.8091 0.8180 0.8124 1.6145 0.8148 1.6059 0.8284 0.8159 0.8241 1.6025 0.8212 1.6769 0.7681 1.6720 0.7676 1.6727 0.7762 0.7710 1.6263 0.8105 0.7754 1.5968 0.8200 0.8214 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.6306 0.7639 0.1355 0.1106 0.1729 0.1807 0.6225 0.6892 0.1292 0.1778 0.6318 0.7006 0.6962 0.1142 0.6814 0.6759 0.1430 0.1213 0.1483 0.6895 0.1325 0.7656 0.7649 0.1239 0.7574 0.7625 0.6730 0.7767 0.7081 0.6957 0 1 0 2 0 22 0 25 1 6 3 8 3 14 4 12 4 14 5 12 5 16 6 7 6 10 7 16 8 9 8 11 9 24 10 14 11 21 12 13 13 18 14 15 16 17 16 26 18 19 18 20 21 22 21 23 24 25 24 26 -0.010928508 -686.521115999215 1.21906 -0.03800 1.18106 0.89519 -0.01771 0.87748 0.21704 -0.03419 0.18285 1.48267 3.76865 Orca 5.0.3 RELEASE 1 2 8s4p1d 4s 4s2p1d 2s 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 O H H H H H O H O H H H O H O H O H O H H O H H O H H 1 2 2 2 2 2 1 2 1 2 2 2 1 2 1 2 1 2 1 2 2 1 2 2 1 2 2 143.9946 AuxInfo=1/0/N:1;15;13;17;7;9;19;22;25/rA:27nOHHHHHOHOHHHOHOHOHOHHOHHOHH/rB:s1;s1;;;;;s7;;s9;s7;s9;s5;s13;s4;s15;s6;s17;;s19;s19;;s22;s22;;s25;s25;/rC:2.4084,-.0326,1.4814;2.2694,.5642,.7034;3.3609,-.098,1.598;-1.0375,1.1985,.4197;-1.4247,.9697,-1.7353;-.0062,-.3651,-2.3995;1.862,1.4529,-.6816;1.6992,.7303,-1.3149;-1.2057,-.0981,1.4788;-.6537,-.7782,1.041;.9607,1.7693,-.4844;-.6576,.1951,2.2339;-1.5654,.3066,-2.4396;-2.043,-.4137,-1.9805;-.8755,1.9,-.2631;-1.3549,2.6761,.0404;.9043,-.7077,-2.2226;1.1963,-1.1369,-3.0307;-2.7643,-1.7413,-.9806;-2.8414,-1.3,-.1276;-1.9989,-2.3184,-.8671;.6294,.755,3.3973;1.3601,.503,2.7947;.5573,1.7163,3.2963;.5983,-1.8989,.3022;1.3133,-1.4201,.7577;.6692,-1.5805,-.6175; 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 639 RIJ-ON(X) (HFX calculated with O(N)) on functions 639 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 90 Dim 171 ENuc 612.2422547286 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 3.237e-02 Time for diagonalization 0.009 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.011 sec Total time needed 0.027 sec 0 1 pbeh-3c DEFGRID2 loosescf smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 cpcm smd true smdsolvent "WATER" 143.9946 AuxInfo=1/0/N:1;15;13;17;7;9;19;22;25/rA:27nOHHHHHOHOHHHOHOHOHOHHOHHOHH/rB:s1;s1;;;;;s7;;s9;s7;s9;s5;s13;s4;s15;s6;s17;;s19;s19;;s22;s22;;s25;s25;/rC:2.4084,-.0326,1.4814;2.2694,.5642,.7034;3.3609,-.098,1.598;-1.0375,1.1985,.4197;-1.4247,.9697,-1.7353;-.0062,-.3651,-2.3995;1.862,1.4529,-.6816;1.6992,.7303,-1.3149;-1.2057,-.0981,1.4788;-.6537,-.7782,1.041;.9607,1.7693,-.4844;-.6576,.1951,2.2339;-1.5654,.3066,-2.4396;-2.043,-.4137,-1.9805;-.8755,1.9,-.2631;-1.3549,2.6761,.0404;.9043,-.7077,-2.2226;1.1963,-1.1369,-3.0307;-2.7643,-1.7413,-.9806;-2.8414,-1.3,-.1276;-1.9989,-2.3184,-.8671;.6294,.755,3.3973;1.3601,.503,2.7947;.5573,1.7163,3.2963;.5983,-1.8989,.3022;1.3133,-1.4201,.7577;.6692,-1.5805,-.6175; Epsilon 78.3550 Refrac 1.3328 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM O H 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 1958 GEPOL Volume 1050.4410 GEPOL Surface-area 833.1814 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.3s) Overall time for CPCM initialization 0.3s -686.59027835 612.24225473 -1298.83253308 -2166.18936828 867.35683520 -0.06962380 -1368.84534566 682.25506731 2.00635424 45.000045113508 45.000045113508 90.000090227016 -45.094801189007 -4.021218430938 -49.116019619945 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 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 -530.4895 -530.2554 -530.2136 -530.1844 -530.0494 -529.9685 -529.8785 -529.8497 -529.8490 -30.5574 -30.4389 -30.2317 -30.1805 -30.0084 -29.8298 -29.7236 -29.4751 -29.4349 -16.1944 -16.1262 -16.0814 -16.0245 -15.8169 -15.6700 -15.6540 -15.6260 -15.5209 -13.4181 -12.9858 -12.7108 -12.6067 -12.3372 -12.1981 -12.0109 -11.8845 -11.3505 -10.2441 -10.1414 -10.0956 -10.0813 -9.9436 -9.9018 -9.8320 -9.8139 -9.7462 2.6058 3.9151 4.2686 4.3899 5.0887 5.9227 6.2009 6.4811 6.7855 7.7013 8.2360 8.5519 8.9540 9.2268 9.3183 9.4503 9.7572 9.8659 22.1678 22.4568 22.4996 22.9536 23.2480 23.6855 23.8804 24.5075 25.0398 25.0611 25.3902 25.6786 26.1265 26.2445 26.4960 26.8466 27.1982 27.3171 27.5876 28.1588 28.6846 28.7965 28.9461 29.6626 29.9694 30.1438 30.4978 30.8423 31.0665 31.7057 32.0120 32.3750 32.9137 33.1722 33.4543 33.8372 34.3236 34.5012 35.2201 36.3780 37.1489 37.9861 38.8147 39.0582 39.6802 46.8989 47.5010 47.8354 48.0552 48.1587 48.2362 48.3580 48.4299 48.4764 48.5114 48.5817 48.6391 48.6716 48.7949 48.8291 48.8741 48.9384 49.0019 49.0658 49.1164 49.1643 49.3412 49.4257 49.6213 50.5067 50.5651 50.8038 51.6585 53.2645 53.4743 53.8153 53.9450 54.6243 54.8832 55.5838 56.2702 65.1539 68.1053 68.5050 68.8784 69.6244 69.8603 69.9420 70.4739 70.7332 72.5439 73.9717 74.2202 74.5252 74.7243 75.0047 75.1020 75.2730 75.6993 687.0143 688.0657 690.1692 691.7919 693.8442 694.6224 695.4629 696.1202 696.7594 0.0000000 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 O H H H H H O H O H H H O H O H O H O H H O H H O H H -0.902654 0.467540 0.467862 0.465803 0.452480 0.463674 -0.933525 0.453863 -0.942245 0.446871 0.454478 0.449199 -0.942714 0.451138 -0.903402 0.466494 -0.905105 0.466970 -0.872535 0.465335 0.466960 -0.913685 0.461161 0.456484 -0.938999 0.447658 0.450894 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 O H H H H H O H O H H H O H O H O H O H H O H H O H H 8.9027 0.5325 0.5321 0.5342 0.5475 0.5363 8.9335 0.5461 8.9422 0.5531 0.5455 0.5508 8.9427 0.5489 8.9034 0.5335 8.9051 0.5330 8.8725 0.5347 0.5330 8.9137 0.5388 0.5435 8.9390 0.5523 0.5491 8.0000 1.0000 1.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 -0.9027 0.4675 0.4679 0.4658 0.4525 0.4637 -0.9335 0.4539 -0.9422 0.4469 0.4545 0.4492 -0.9427 0.4511 -0.9034 0.4665 -0.9051 0.4670 -0.8725 0.4653 0.4670 -0.9137 0.4612 0.4565 -0.9390 0.4477 0.4509 1.6789 0.8076 0.7664 0.8101 0.8181 0.8120 1.6146 0.8148 1.6052 0.8281 0.8152 0.8252 1.6025 0.8204 1.6779 0.7677 1.6714 0.7676 1.6754 0.7757 0.7704 1.6252 0.8110 0.7763 1.5989 0.8199 0.8208 1.6789 0.8076 0.7664 0.8101 0.8181 0.8120 1.6146 0.8148 1.6052 0.8281 0.8152 0.8252 1.6025 0.8204 1.6779 0.7677 1.6714 0.7676 1.6754 0.7757 0.7704 1.6252 0.8110 0.7763 1.5989 0.8199 0.8208 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.6275 0.7641 0.1363 0.1116 0.1754 0.1816 0.6226 0.6895 0.1289 0.1811 0.6280 0.6989 0.6945 0.1158 0.6765 0.6785 0.1479 0.1222 0.1468 0.6853 0.1359 0.7653 0.7646 0.1251 0.7567 0.7619 0.6728 0.7771 0.7068 0.6936 0 1 0 2 0 22 0 25 1 6 3 8 3 14 4 12 4 14 5 12 5 16 6 7 6 10 7 16 8 9 8 11 9 24 10 14 11 21 12 13 13 18 14 15 16 17 16 26 18 19 18 20 21 22 21 23 24 25 24 26 -0.011008223 -686.521093092888 1.15313 -0.05032 1.10281 0.86546 -0.03219 0.83327 0.15248 -0.06010 0.09239 1.38530 3.52116 Orca 5.0.3 RELEASE 1 2 8s4p1d 4s 4s2p1d 2s 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 O H H H H H O H O H H H O H O H O H O H H O H H O H H 1 2 2 2 2 2 1 2 1 2 2 2 1 2 1 2 1 2 1 2 2 1 2 2 1 2 2 143.9946 AuxInfo=1/0/N:1;15;13;17;7;9;19;22;25/rA:27nOHHHHHOHOHHHOHOHOHOHHOHHOHH/rB:s1;s1;;;;;s7;;s9;s7;s9;s5;s13;s4;s15;s6;s17;;s19;s19;;s22;s22;;s25;s25;/rC:2.4098,-.0348,1.4814;2.2707,.5635,.705;3.3623,-.1029,1.5971;-1.0405,1.2011,.4114;-1.4279,.9668,-1.7408;-.0005,-.3609,-2.4004;1.8612,1.4588,-.6788;1.7006,.7358,-1.312;-1.2077,-.0913,1.4743;-.6577,-.7731,1.0372;.9594,1.7746,-.4822;-.658,.2026,2.2288;-1.5679,.3004,-2.4417;-2.0468,-.4183,-1.9822;-.8802,1.9024,-.2715;-1.3591,2.6794,.0315;.9089,-.7061,-2.2215;1.2022,-1.1328,-3.0312;-2.7685,-1.7462,-.9736;-2.8446,-1.2999,-.1235;-2.0042,-2.3224,-.8587;.6248,.7509,3.3939;1.3569,.4998,2.7929;.5785,1.7098,3.3258;.5991,-1.8999,.3012;1.3154,-1.4243,.7571;.6735,-1.5857,-.6194; 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 639 RIJ-ON(X) (HFX calculated with O(N)) on functions 639 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 90 Dim 171 ENuc 611.9656544351 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 3.237e-02 Time for diagonalization 0.009 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.010 sec Total time needed 0.019 sec 0 1 pbeh-3c DEFGRID2 loosescf smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 cpcm smd true smdsolvent "WATER" 143.9946 AuxInfo=1/0/N:1;15;13;17;7;9;19;22;25/rA:27nOHHHHHOHOHHHOHOHOHOHHOHHOHH/rB:s1;s1;;;;;s7;;s9;s7;s9;s5;s13;s4;s15;s6;s17;;s19;s19;;s22;s22;;s25;s25;/rC:2.4098,-.0348,1.4814;2.2707,.5635,.705;3.3623,-.1029,1.5971;-1.0405,1.2011,.4114;-1.4279,.9668,-1.7408;-.0005,-.3609,-2.4004;1.8612,1.4588,-.6788;1.7006,.7358,-1.312;-1.2077,-.0913,1.4743;-.6577,-.7731,1.0372;.9594,1.7746,-.4822;-.658,.2026,2.2288;-1.5679,.3004,-2.4417;-2.0468,-.4183,-1.9822;-.8802,1.9024,-.2715;-1.3591,2.6794,.0315;.9089,-.7061,-2.2215;1.2022,-1.1328,-3.0312;-2.7685,-1.7462,-.9736;-2.8446,-1.2999,-.1235;-2.0042,-2.3224,-.8587;.6248,.7509,3.3939;1.3569,.4998,2.7929;.5785,1.7098,3.3258;.5991,-1.8999,.3012;1.3154,-1.4243,.7571;.6735,-1.5857,-.6194; Epsilon 78.3550 Refrac 1.3328 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM O H 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 1959 GEPOL Volume 1050.3549 GEPOL Surface-area 833.4440 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.3s) Overall time for CPCM initialization 0.3s -686.59022480 611.96565444 -1298.55587923 -2165.66098468 867.10510545 -0.06920987 -1368.85152070 682.26129590 2.00634497 45.000041075871 45.000041075871 90.000082151742 -45.096080006293 -4.021175968574 -49.117255974867 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 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 -530.4774 -530.2572 -530.2126 -530.1926 -530.0119 -529.9689 -529.8808 -529.8448 -529.8414 -30.5551 -30.4396 -30.2343 -30.1799 -30.0142 -29.8390 -29.7261 -29.4752 -29.4397 -16.1953 -16.1301 -16.0843 -16.0285 -15.8486 -15.6762 -15.6553 -15.6261 -15.5235 -13.4088 -12.9918 -12.7034 -12.6050 -12.3349 -12.1918 -12.0042 -11.8821 -11.3480 -10.2424 -10.1409 -10.0972 -10.0801 -9.9471 -9.9024 -9.8311 -9.8130 -9.7450 2.6105 3.9276 4.2668 4.3940 5.1095 5.9283 6.2055 6.4727 6.7771 7.7008 8.2418 8.5563 8.9509 9.2185 9.3067 9.4406 9.7426 9.8690 22.1759 22.4792 22.5151 22.9677 23.2581 23.6773 23.8856 24.5069 25.0491 25.0587 25.4049 25.6805 26.1265 26.2889 26.4952 26.8347 27.1915 27.3167 27.5951 28.1599 28.6813 28.8001 28.9478 29.6548 29.9616 30.1225 30.4957 30.8557 31.0360 31.6883 32.0299 32.3581 32.9073 33.1707 33.4353 33.8589 34.3291 34.4686 35.2193 36.3633 37.1460 37.9771 38.7939 39.0426 39.6610 46.8942 47.4967 47.8348 48.0582 48.1585 48.2362 48.3604 48.4318 48.4774 48.5140 48.5811 48.6424 48.6619 48.7948 48.8134 48.8721 48.9339 48.9972 49.0642 49.1174 49.1542 49.3371 49.4058 49.6126 50.5115 50.5901 50.8217 51.7102 53.2714 53.4817 53.8118 53.9374 54.6054 54.8827 55.5693 56.2742 65.1841 68.1275 68.6350 68.8754 69.6081 69.8330 69.9258 70.4304 70.7207 72.5707 73.9777 74.2718 74.5378 74.7050 74.9996 75.0464 75.2487 75.7069 687.0137 688.0663 690.1585 691.7772 693.8366 694.5962 695.4413 696.0861 696.7382 0.0000000 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 O H H H H H O H O H H H O H O H O H O H H O H H O H H -0.902478 0.467403 0.467935 0.465932 0.452577 0.463527 -0.933381 0.453745 -0.942378 0.446685 0.454343 0.449757 -0.942399 0.450858 -0.903663 0.466457 -0.904917 0.467010 -0.872712 0.465161 0.466780 -0.913193 0.461075 0.456556 -0.939042 0.447584 0.450777 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 O H H H H H O H O H H H O H O H O H O H H O H H O H H 8.9025 0.5326 0.5321 0.5341 0.5474 0.5365 8.9334 0.5463 8.9424 0.5533 0.5457 0.5502 8.9424 0.5491 8.9037 0.5335 8.9049 0.5330 8.8727 0.5348 0.5332 8.9132 0.5389 0.5434 8.9390 0.5524 0.5492 8.0000 1.0000 1.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 -0.9025 0.4674 0.4679 0.4659 0.4526 0.4635 -0.9334 0.4537 -0.9424 0.4467 0.4543 0.4498 -0.9424 0.4509 -0.9037 0.4665 -0.9049 0.4670 -0.8727 0.4652 0.4668 -0.9132 0.4611 0.4566 -0.9390 0.4476 0.4508 1.6789 0.8078 0.7664 0.8100 0.8180 0.8121 1.6145 0.8148 1.6053 0.8281 0.8153 0.8247 1.6026 0.8207 1.6775 0.7678 1.6716 0.7675 1.6748 0.7759 0.7705 1.6259 0.8110 0.7761 1.5984 0.8199 0.8209 1.6789 0.8078 0.7664 0.8100 0.8180 0.8121 1.6145 0.8148 1.6053 0.8281 0.8153 0.8247 1.6026 0.8207 1.6775 0.7678 1.6716 0.7675 1.6748 0.7759 0.7705 1.6259 0.8110 0.7761 1.5984 0.8199 0.8209 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.6281 0.7640 0.1362 0.1113 0.1749 0.1817 0.6224 0.6894 0.1290 0.1803 0.6289 0.6993 0.6948 0.1154 0.6775 0.6775 0.1468 0.1221 0.1472 0.6864 0.1351 0.7654 0.7646 0.1249 0.7568 0.7621 0.6729 0.7772 0.7072 0.6939 0 1 0 2 0 22 0 25 1 6 3 8 3 14 4 12 4 14 5 12 5 16 6 7 6 10 7 16 8 9 8 11 9 24 10 14 11 21 12 13 13 18 14 15 16 17 16 26 18 19 18 20 21 22 21 23 24 25 24 26 -0.010989498 -686.521183651425 1.18308 -0.04660 1.13647 0.86961 -0.02751 0.84210 0.17406 -0.05291 0.12115 1.41964 3.60844 Orca 5.0.3 RELEASE 1 2 8s4p1d 4s 4s2p1d 2s 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 O H H H H H O H O H H H O H O H O H O H H O H H O H H 1 2 2 2 2 2 1 2 1 2 2 2 1 2 1 2 1 2 1 2 2 1 2 2 1 2 2 143.9946 AuxInfo=1/0/N:1;15;13;17;7;9;19;22;25/rA:27nOHHHHHOHOHHHOHOHOHOHHOHHOHH/rB:s1;s1;;;;;s7;;s9;s7;s9;s5;s13;s4;s15;s6;s17;;s19;s19;;s22;s22;;s25;s25;/rC:2.4101,-.0333,1.4812;2.2716,.5631,.7029;3.3625,-.1007,1.5987;-1.0402,1.1948,.4149;-1.4261,.9714,-1.7382;-.0021,-.3622,-2.3988;1.8613,1.4573,-.6815;1.7005,.7329,-1.3132;-1.2099,-.0974,1.4778;-.6589,-.7779,1.0394;.9596,1.7721,-.4819;-.6584,.1995,2.2306;-1.5672,.3066,-2.4403;-2.0493,-.4121,-1.9842;-.8782,1.8991,-.2644;-1.354,2.6771,.042;.9073,-.7083,-2.2205;1.1982,-1.1378,-3.0302;-2.7669,-1.7442,-.9777;-2.8414,-1.3024,-.1251;-2.0025,-2.3202,-.8683;.6241,.7595,3.3921;1.3538,.5068,2.7886;.5736,1.7168,3.3151;.6002,-1.8995,.3028;1.318,-1.4254,.7572;.6738,-1.5881,-.6189; 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 639 RIJ-ON(X) (HFX calculated with O(N)) on functions 639 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 90 Dim 171 ENuc 612.0270279235 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 3.237e-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 0.019 sec Total time needed 0.030 sec 0 1 pbeh-3c DEFGRID2 loosescf smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 cpcm smd true smdsolvent "WATER" 143.9946 AuxInfo=1/0/N:1;15;13;17;7;9;19;22;25/rA:27nOHHHHHOHOHHHOHOHOHOHHOHHOHH/rB:s1;s1;;;;;s7;;s9;s7;s9;s5;s13;s4;s15;s6;s17;;s19;s19;;s22;s22;;s25;s25;/rC:2.4101,-.0333,1.4812;2.2716,.5631,.7029;3.3625,-.1007,1.5987;-1.0402,1.1948,.4149;-1.4261,.9714,-1.7382;-.0021,-.3622,-2.3988;1.8613,1.4573,-.6815;1.7005,.7329,-1.3132;-1.2099,-.0974,1.4778;-.6589,-.7779,1.0394;.9596,1.7721,-.4819;-.6584,.1995,2.2306;-1.5672,.3066,-2.4403;-2.0493,-.4121,-1.9842;-.8782,1.8991,-.2644;-1.354,2.6771,.042;.9073,-.7083,-2.2205;1.1982,-1.1378,-3.0302;-2.7669,-1.7442,-.9777;-2.8414,-1.3024,-.1251;-2.0025,-2.3202,-.8683;.6241,.7595,3.3921;1.3538,.5068,2.7886;.5736,1.7168,3.3151;.6002,-1.8995,.3028;1.318,-1.4254,.7572;.6738,-1.5881,-.6189; Epsilon 78.3550 Refrac 1.3328 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM O H 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 1960 GEPOL Volume 1050.4058 GEPOL Surface-area 833.3313 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.3s) Overall time for CPCM initialization 0.4s -686.59027671 612.02702792 -1298.61730463 -2165.77941632 867.16211169 -0.06929254 -1368.85355181 682.26327510 2.00634213 45.000045902163 45.000045902163 90.000091804327 -45.096039404615 -4.021170282495 -49.117209687110 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 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 -530.4877 -530.2530 -530.2143 -530.1852 -530.0486 -529.9620 -529.8696 -529.8498 -529.8475 -30.5561 -30.4438 -30.2343 -30.1760 -30.0156 -29.8463 -29.7233 -29.4720 -29.4381 -16.1937 -16.1334 -16.0828 -16.0326 -15.8562 -15.6784 -15.6556 -15.6243 -15.5296 -13.4060 -12.9910 -12.7021 -12.6099 -12.3336 -12.1891 -12.0070 -11.8848 -11.3467 -10.2469 -10.1385 -10.0961 -10.0794 -9.9549 -9.8995 -9.8329 -9.8132 -9.7444 2.6083 3.9258 4.2679 4.3908 5.1129 5.9294 6.2021 6.4725 6.7784 7.7030 8.2410 8.5548 8.9532 9.2142 9.3055 9.4433 9.7378 9.8659 22.1770 22.4804 22.5223 22.9647 23.2591 23.6843 23.8853 24.5096 25.0446 25.0582 25.4036 25.6795 26.1253 26.2908 26.4885 26.8333 27.1835 27.3122 27.5926 28.1544 28.6816 28.7874 28.9407 29.6593 29.9621 30.1279 30.5013 30.8450 31.0302 31.6870 32.0318 32.3471 32.9094 33.1683 33.4343 33.8521 34.3317 34.4774 35.2277 36.3787 37.1468 37.9832 38.7937 39.0356 39.6573 46.8992 47.4996 47.8363 48.0616 48.1567 48.2390 48.3604 48.4376 48.4721 48.5148 48.5837 48.6463 48.6620 48.7947 48.8077 48.8699 48.9334 48.9965 49.0643 49.1188 49.1464 49.3385 49.4017 49.6044 50.5079 50.5867 50.8167 51.7099 53.2725 53.4750 53.8121 53.9313 54.6035 54.8881 55.5613 56.2679 65.1913 68.1339 68.6496 68.8639 69.6111 69.8197 69.9130 70.4095 70.7164 72.5878 73.9723 74.2814 74.5159 74.7034 74.9974 75.0440 75.2468 75.6983 687.0144 688.0556 690.1531 691.7684 693.8269 694.5995 695.4455 696.0763 696.7423 0.0000000 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 O H H H H H O H O H H H O H O H O H O H H O H H O H H -0.902468 0.467359 0.467922 0.465823 0.452656 0.463465 -0.933469 0.453730 -0.942272 0.446730 0.454328 0.449676 -0.942443 0.450903 -0.903629 0.466533 -0.904711 0.467017 -0.872873 0.465272 0.466762 -0.913618 0.461169 0.456756 -0.939100 0.447634 0.450849 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 O H H H H H O H O H H H O H O H O H O H H O H H O H H 8.9025 0.5326 0.5321 0.5342 0.5473 0.5365 8.9335 0.5463 8.9423 0.5533 0.5457 0.5503 8.9424 0.5491 8.9036 0.5335 8.9047 0.5330 8.8729 0.5347 0.5332 8.9136 0.5388 0.5432 8.9391 0.5524 0.5492 8.0000 1.0000 1.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 -0.9025 0.4674 0.4679 0.4658 0.4527 0.4635 -0.9335 0.4537 -0.9423 0.4467 0.4543 0.4497 -0.9424 0.4509 -0.9036 0.4665 -0.9047 0.4670 -0.8729 0.4653 0.4668 -0.9136 0.4612 0.4568 -0.9391 0.4476 0.4508 1.6789 0.8078 0.7664 0.8102 0.8180 0.8121 1.6144 0.8149 1.6055 0.8281 0.8154 0.8247 1.6026 0.8206 1.6775 0.7678 1.6720 0.7675 1.6746 0.7758 0.7705 1.6254 0.8110 0.7759 1.5984 0.8198 0.8209 1.6789 0.8078 0.7664 0.8102 0.8180 0.8121 1.6144 0.8149 1.6055 0.8281 0.8154 0.8247 1.6026 0.8206 1.6775 0.7678 1.6720 0.7675 1.6745 0.7758 0.7705 1.6254 0.8110 0.7759 1.5984 0.8198 0.8209 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.6281 0.7640 0.1363 0.1112 0.1750 0.1819 0.6223 0.6893 0.1289 0.1802 0.6290 0.6992 0.6946 0.1155 0.6773 0.6776 0.1469 0.1222 0.1471 0.6864 0.1350 0.7653 0.7646 0.1250 0.7567 0.7621 0.6728 0.7770 0.7072 0.6938 0 1 0 2 0 22 0 25 1 6 3 8 3 14 4 12 4 14 5 12 5 16 6 7 6 10 7 16 8 9 8 11 9 24 10 14 11 21 12 13 13 18 14 15 16 17 16 26 18 19 18 20 21 22 21 23 24 25 24 26 -0.010993423 -686.521228814268 1.17945 -0.04712 1.13233 0.85578 -0.02788 0.82791 0.15971 -0.05470 0.10501 1.40664 3.57538 Orca 5.0.3 RELEASE 1 2 8s4p1d 4s 4s2p1d 2s 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 O H H H H H O H O H H H O H O H O H O H H O H H O H H 1 2 2 2 2 2 1 2 1 2 2 2 1 2 1 2 1 2 1 2 2 1 2 2 1 2 2 143.9946 AuxInfo=1/0/N:1;15;13;17;7;9;19;22;25/rA:27nOHHHHHOHOHHHOHOHOHOHHOHHOHH/rB:s1;s1;;;;;s7;;s9;s7;s9;s5;s13;s4;s15;s6;s17;;s19;s19;;s22;s22;;s25;s25;/rC:2.4128,-.0362,1.4811;2.2727,.5634,.7062;3.3654,-.1065,1.5964;-1.0372,1.1942,.415;-1.4293,.975,-1.7429;.0022,-.3591,-2.3988;1.8603,1.4613,-.6793;1.7025,.7375,-1.3122;-1.2107,-.0963,1.477;-.663,-.7798,1.0395;.9582,1.7767,-.4808;-.6575,.2002,2.2304;-1.5706,.3075,-2.4419;-2.0513,-.4118,-1.9871;-.8811,1.8977,-.2658;-1.3558,2.677,.0402;.9096,-.7093,-2.2176;1.202,-1.1338,-3.0303;-2.772,-1.7496,-.9745;-2.8436,-1.2991,-.1269;-2.0082,-2.3234,-.8644;.624,.762,3.39;1.3526,.5131,2.784;.5771,1.7197,3.3223;.6041,-1.906,.3014;1.3186,-1.4319,.759;.6779,-1.5949,-.62; 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 639 RIJ-ON(X) (HFX calculated with O(N)) on functions 639 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 90 Dim 171 ENuc 611.5965588159 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 3.238e-02 Time for diagonalization 0.009 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.009 sec Total time needed 0.019 sec 0 1 pbeh-3c DEFGRID2 loosescf smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 cpcm smd true smdsolvent "WATER" 143.9946 AuxInfo=1/0/N:1;15;13;17;7;9;19;22;25/rA:27nOHHHHHOHOHHHOHOHOHOHHOHHOHH/rB:s1;s1;;;;;s7;;s9;s7;s9;s5;s13;s4;s15;s6;s17;;s19;s19;;s22;s22;;s25;s25;/rC:2.4128,-.0362,1.4811;2.2727,.5634,.7062;3.3654,-.1065,1.5964;-1.0372,1.1942,.415;-1.4293,.975,-1.7429;.0022,-.3591,-2.3988;1.8603,1.4613,-.6793;1.7025,.7375,-1.3122;-1.2107,-.0963,1.477;-.663,-.7798,1.0395;.9582,1.7767,-.4808;-.6575,.2002,2.2304;-1.5706,.3075,-2.4419;-2.0513,-.4118,-1.9871;-.8811,1.8977,-.2658;-1.3558,2.677,.0402;.9096,-.7093,-2.2176;1.202,-1.1338,-3.0303;-2.772,-1.7496,-.9745;-2.8436,-1.2991,-.1269;-2.0082,-2.3234,-.8644;.624,.762,3.39;1.3526,.5131,2.784;.5771,1.7197,3.3223;.6041,-1.906,.3014;1.3186,-1.4319,.759;.6779,-1.5949,-.62; Epsilon 78.3550 Refrac 1.3328 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM O H 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 1963 GEPOL Volume 1051.0393 GEPOL Surface-area 834.2341 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.3s) Overall time for CPCM initialization 0.3s -686.59010961 611.59655882 -1298.18666843 -2164.92904428 866.74237585 -0.06920801 -1368.85434212 682.26423251 2.00634047 45.000048388192 45.000048388192 90.000096776385 -45.096125543645 -4.020913717248 -49.117039260893 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 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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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0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -530.4699 -530.2602 -530.2082 -530.2032 -530.0280 -529.9658 -529.8918 -529.8506 -529.8314 -30.5541 -30.4446 -30.2348 -30.1762 -30.0137 -29.8422 -29.7259 -29.4755 -29.4406 -16.1954 -16.1396 -16.0887 -16.0384 -15.8526 -15.6945 -15.6608 -15.6284 -15.5389 -13.3947 -12.9850 -12.6907 -12.6040 -12.3329 -12.1854 -12.0006 -11.8796 -11.3438 -10.2458 -10.1398 -10.1001 -10.0765 -9.9554 -9.9003 -9.8343 -9.8166 -9.7442 2.6057 3.9268 4.2613 4.3909 5.1106 5.9344 6.1908 6.4599 6.7675 7.7023 8.2346 8.5448 8.9493 9.1969 9.2787 9.4303 9.7114 9.8675 22.1836 22.5045 22.5491 22.9755 23.2791 23.6831 23.8924 24.5238 25.0488 25.0550 25.4139 25.6801 26.1238 26.2993 26.4899 26.8122 27.1705 27.3123 27.5835 28.1389 28.6797 28.7678 28.9192 29.6412 29.9501 30.0989 30.4975 30.8254 30.9935 31.6565 32.0296 32.3157 32.8878 33.1555 33.4192 33.8446 34.3220 34.4441 35.2219 36.3750 37.1604 37.9602 38.7693 39.0320 39.6380 46.8964 47.4924 47.8431 48.0625 48.1588 48.2388 48.3603 48.4438 48.4704 48.5180 48.5817 48.6481 48.6552 48.7906 48.8071 48.8676 48.9330 48.9969 49.0584 49.1212 49.1547 49.3395 49.3981 49.6077 50.5003 50.5886 50.8256 51.7242 53.2768 53.4565 53.8054 53.9337 54.5967 54.8897 55.5597 56.2765 65.2388 68.1005 68.6613 68.8605 69.5705 69.7501 69.8862 70.3401 70.6567 72.6359 73.9656 74.2854 74.4807 74.6373 74.9469 75.0060 75.2406 75.7014 687.0092 688.0435 690.1240 691.7332 693.8198 694.5785 695.4140 696.0022 696.7026 0.0000000 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 O H H H H H O H O H H H O H O H O H O H H O H H O H H -0.902413 0.467235 0.468027 0.465831 0.452903 0.463245 -0.933508 0.453640 -0.941831 0.446682 0.454343 0.449963 -0.942240 0.450636 -0.903793 0.466499 -0.904191 0.467125 -0.873296 0.465115 0.466584 -0.913264 0.461008 0.456813 -0.939408 0.447430 0.450864 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 O H H H H H O H O H H H O H O H O H O H H O H H O H H 8.9024 0.5328 0.5320 0.5342 0.5471 0.5368 8.9335 0.5464 8.9418 0.5533 0.5457 0.5500 8.9422 0.5494 8.9038 0.5335 8.9042 0.5329 8.8733 0.5349 0.5334 8.9133 0.5390 0.5432 8.9394 0.5526 0.5491 8.0000 1.0000 1.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 -0.9024 0.4672 0.4680 0.4658 0.4529 0.4632 -0.9335 0.4536 -0.9418 0.4467 0.4543 0.4500 -0.9422 0.4506 -0.9038 0.4665 -0.9042 0.4671 -0.8733 0.4651 0.4666 -0.9133 0.4610 0.4568 -0.9394 0.4474 0.4509 1.6787 0.8080 0.7663 0.8104 0.8178 0.8123 1.6141 0.8148 1.6061 0.8279 0.8154 0.8244 1.6024 0.8208 1.6772 0.7678 1.6728 0.7674 1.6734 0.7760 0.7706 1.6258 0.8111 0.7758 1.5974 0.8200 0.8210 1.6787 0.8080 0.7663 0.8104 0.8178 0.8123 1.6141 0.8148 1.6061 0.8279 0.8154 0.8244 1.6024 0.8208 1.6772 0.7678 1.6728 0.7674 1.6734 0.7760 0.7706 1.6258 0.8111 0.7758 1.5974 0.8200 0.8210 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.6288 0.7640 0.1362 0.1108 0.1744 0.1821 0.6221 0.6892 0.1288 0.1791 0.6304 0.6996 0.6946 0.1151 0.6785 0.6770 0.1456 0.1222 0.1472 0.6878 0.1338 0.7653 0.7646 0.1250 0.7568 0.7623 0.6730 0.7770 0.7079 0.6939 0 1 0 2 0 22 0 25 1 6 3 8 3 14 4 12 4 14 5 12 5 16 6 7 6 10 7 16 8 9 8 11 9 24 10 14 11 21 12 13 13 18 14 15 16 17 16 26 18 19 18 20 21 22 21 23 24 25 24 26 -0.010974026 -686.521276023741 1.19066 -0.04407 1.14659 0.87757 -0.02389 0.85368 0.15727 -0.04945 0.10781 1.43355 3.64380 Orca 5.0.3 RELEASE 1 2 8s4p1d 4s 4s2p1d 2s 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 O H H H H H O H O H H H O H O H O H O H H O H H O H H 1 2 2 2 2 2 1 2 1 2 2 2 1 2 1 2 1 2 1 2 2 1 2 2 1 2 2 143.9946 AuxInfo=1/0/N:1;15;13;17;7;9;19;22;25/rA:27nOHHHHHOHOHHHOHOHOHOHHOHHOHH/rB:s1;s1;;;;;s7;;s9;s7;s9;s5;s13;s4;s15;s6;s17;;s19;s19;;s22;s22;;s25;s25;/rC:2.4127,-.0349,1.4813;2.2737,.5622,.7044;3.3651,-.1048,1.598;-1.04,1.1923,.4159;-1.4277,.9753,-1.7408;.0023,-.3566,-2.3992;1.8604,1.4603,-.6802;1.7015,.7363,-1.3125;-1.2104,-.0989,1.4781;-.6611,-.781,1.0408;.9586,1.7749,-.48;-.6584,.1985,2.2313;-1.5702,.3097,-2.4416;-2.0508,-.4101,-1.9874;-.8791,1.8972,-.2625;-1.3547,2.6759,.0427;.9079,-.7107,-2.2173;1.1998,-1.1354,-3.0297;-2.7714,-1.748,-.9767;-2.8438,-1.3006,-.1273;-2.0073,-2.3226,-.8678;.6231,.7652,3.3875;1.3542,.514,2.7854;.5749,1.7229,3.3159;.6043,-1.9068,.3022;1.3194,-1.4321,.7588;.6767,-1.595,-.6192; 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 639 RIJ-ON(X) (HFX calculated with O(N)) on functions 639 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 90 Dim 171 ENuc 611.6643183115 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 3.240e-02 Time for diagonalization 0.009 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.009 sec Total time needed 0.019 sec 0 1 pbeh-3c DEFGRID2 loosescf smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 cpcm smd true smdsolvent "WATER" 143.9946 AuxInfo=1/0/N:1;15;13;17;7;9;19;22;25/rA:27nOHHHHHOHOHHHOHOHOHOHHOHHOHH/rB:s1;s1;;;;;s7;;s9;s7;s9;s5;s13;s4;s15;s6;s17;;s19;s19;;s22;s22;;s25;s25;/rC:2.4127,-.0349,1.4813;2.2737,.5622,.7044;3.3651,-.1048,1.598;-1.04,1.1923,.4159;-1.4277,.9753,-1.7408;.0023,-.3566,-2.3992;1.8604,1.4603,-.6802;1.7015,.7363,-1.3125;-1.2104,-.0989,1.4781;-.6611,-.781,1.0408;.9586,1.7749,-.48;-.6584,.1985,2.2313;-1.5702,.3097,-2.4416;-2.0508,-.4101,-1.9874;-.8791,1.8972,-.2625;-1.3547,2.6759,.0427;.9079,-.7107,-2.2173;1.1998,-1.1354,-3.0297;-2.7714,-1.748,-.9767;-2.8438,-1.3006,-.1273;-2.0073,-2.3226,-.8678;.6231,.7652,3.3875;1.3542,.514,2.7854;.5749,1.7229,3.3159;.6043,-1.9068,.3022;1.3194,-1.4321,.7588;.6767,-1.595,-.6192; Epsilon 78.3550 Refrac 1.3328 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM O H 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 1963 GEPOL Volume 1050.9529 GEPOL Surface-area 834.1375 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.3s) Overall time for CPCM initialization 0.4s -686.59003556 611.66431831 -1298.25435387 -2165.06290322 866.80854934 -0.06922654 -1368.85208806 682.26205249 2.00634358 45.000050825171 45.000050825171 90.000101650342 -45.096272097174 -4.020941304897 -49.117213402071 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 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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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0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -530.4541 -530.2517 -530.2123 -530.2094 -530.0344 -529.9631 -529.8934 -529.8382 -529.8333 -30.5503 -30.4366 -30.2336 -30.1799 -30.0149 -29.8411 -29.7237 -29.4750 -29.4423 -16.1937 -16.1376 -16.0850 -16.0346 -15.8546 -15.6895 -15.6599 -15.6301 -15.5383 -13.3964 -12.9854 -12.6906 -12.6026 -12.3295 -12.1863 -11.9998 -11.8794 -11.3445 -10.2380 -10.1403 -10.0995 -10.0792 -9.9578 -9.9000 -9.8335 -9.8130 -9.7448 2.6061 3.9273 4.2632 4.3902 5.1123 5.9343 6.1919 6.4628 6.7689 7.7026 8.2351 8.5458 8.9493 9.1993 9.2852 9.4316 9.7151 9.8642 22.1821 22.4992 22.5467 22.9776 23.2757 23.6802 23.8930 24.5249 25.0463 25.0556 25.4130 25.6796 26.1257 26.2942 26.4916 26.8175 27.1756 27.3130 27.5814 28.1461 28.6825 28.7634 28.9219 29.6419 29.9463 30.1035 30.5019 30.8268 31.0010 31.6620 32.0279 32.3177 32.8910 33.1559 33.4157 33.8495 34.3288 34.4456 35.2223 36.3755 37.1626 37.9600 38.7745 39.0263 39.6403 46.8988 47.4947 47.8444 48.0661 48.1610 48.2387 48.3594 48.4436 48.4779 48.5202 48.5797 48.6471 48.6539 48.7909 48.8072 48.8670 48.9330 48.9968 49.0598 49.1235 49.1539 49.3416 49.3967 49.6069 50.5009 50.5904 50.8204 51.7247 53.2774 53.4596 53.8028 53.9323 54.6011 54.8962 55.5576 56.2730 65.2288 68.1073 68.6422 68.8573 69.5768 69.7617 69.8976 70.3508 70.6711 72.6243 73.9644 74.2731 74.5022 74.6475 74.9514 75.0151 75.2443 75.6924 687.0145 688.0475 690.1308 691.7320 693.8156 694.5852 695.4171 696.0156 696.7051 0.0000000 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 O H H H H H O H O H H H O H O H O H O H H O H H O H H -0.902337 0.467169 0.467951 0.465907 0.452869 0.463186 -0.933510 0.453638 -0.941880 0.446679 0.454336 0.449908 -0.942086 0.450510 -0.903791 0.466489 -0.904222 0.467128 -0.873142 0.465030 0.466590 -0.913342 0.460965 0.456943 -0.939352 0.447459 0.450903 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 O H H H H H O H O H H H O H O H O H O H H O H H O H H 8.9023 0.5328 0.5320 0.5341 0.5471 0.5368 8.9335 0.5464 8.9419 0.5533 0.5457 0.5501 8.9421 0.5495 8.9038 0.5335 8.9042 0.5329 8.8731 0.5350 0.5334 8.9133 0.5390 0.5431 8.9394 0.5525 0.5491 8.0000 1.0000 1.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 -0.9023 0.4672 0.4680 0.4659 0.4529 0.4632 -0.9335 0.4536 -0.9419 0.4467 0.4543 0.4499 -0.9421 0.4505 -0.9038 0.4665 -0.9042 0.4671 -0.8731 0.4650 0.4666 -0.9133 0.4610 0.4569 -0.9394 0.4475 0.4509 1.6788 0.8080 0.7664 0.8103 0.8178 0.8124 1.6141 0.8148 1.6060 0.8280 0.8154 0.8244 1.6026 0.8210 1.6773 0.7678 1.6727 0.7674 1.6736 0.7761 0.7707 1.6257 0.8111 0.7757 1.5975 0.8200 0.8209 1.6788 0.8080 0.7664 0.8103 0.8178 0.8124 1.6141 0.8148 1.6060 0.8280 0.8154 0.8244 1.6026 0.8210 1.6773 0.7678 1.6727 0.7674 1.6736 0.7761 0.7707 1.6257 0.8111 0.7757 1.5975 0.8200 0.8209 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.6288 0.7640 0.1362 0.1107 0.1744 0.1820 0.6220 0.6893 0.1287 0.1791 0.6304 0.6997 0.6945 0.1150 0.6784 0.6771 0.1457 0.1224 0.1472 0.6878 0.1339 0.7653 0.7646 0.1250 0.7569 0.7623 0.6730 0.7769 0.7079 0.6939 0 1 0 2 0 22 0 25 1 6 3 8 3 14 4 12 4 14 5 12 5 16 6 7 6 10 7 16 8 9 8 11 9 24 10 14 11 21 12 13 13 18 14 15 16 17 16 26 18 19 18 20 21 22 21 23 24 25 24 26 -0.010976715 -686.521182607887 1.18859 -0.04458 1.14402 0.87231 -0.02414 0.84817 0.15612 -0.05002 0.10610 1.42808 3.62990 Orca 5.0.3 RELEASE 1 2 8s4p1d 4s 4s2p1d 2s 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 O H H H H H O H O H H H O H O H O H O H H O H H O H H 1 2 2 2 2 2 1 2 1 2 2 2 1 2 1 2 1 2 1 2 2 1 2 2 1 2 2 143.9946 AuxInfo=1/0/N:1;15;13;17;7;9;19;22;25/rA:27nOHHHHHOHOHHHOHOHOHOHHOHHOHH/rB:s1;s1;;;;;s7;;s9;s7;s9;s5;s13;s4;s15;s6;s17;;s19;s19;;s22;s22;;s25;s25;/rC:2.4125,-.0351,1.4806;2.2744,.5624,.7038;3.3648,-.1036,1.5987;-1.0396,1.1923,.4172;-1.4272,.9743,-1.7404;.0008,-.3621,-2.3966;1.8599,1.4619,-.6797;1.702,.7368,-1.3109;-1.2096,-.0994,1.4803;-.6615,-.7814,1.0417;.9571,1.7731,-.4791;-.6553,.199,2.2305;-1.5688,.3094,-2.4422;-2.0536,-.4079,-1.9887;-.8807,1.8968,-.2626;-1.3528,2.676,.046;.9087,-.7094,-2.2178;1.1997,-1.1354,-3.0294;-2.7735,-1.7472,-.9779;-2.8423,-1.3003,-.1275;-2.0073,-2.3215,-.8724;.6245,.766,3.3876;1.3535,.5162,2.7824;.5723,1.7244,3.3146;.6024,-1.9062,.3028;1.3206,-1.4344,.7582;.6787,-1.5974,-.6193; 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 639 RIJ-ON(X) (HFX calculated with O(N)) on functions 639 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 90 Dim 171 ENuc 611.6396082415 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 3.242e-02 Time for diagonalization 0.009 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.012 sec Total time needed 0.022 sec 0 1 pbeh-3c DEFGRID2 loosescf smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 cpcm smd true smdsolvent "WATER" 143.9946 AuxInfo=1/0/N:1;15;13;17;7;9;19;22;25/rA:27nOHHHHHOHOHHHOHOHOHOHHOHHOHH/rB:s1;s1;;;;;s7;;s9;s7;s9;s5;s13;s4;s15;s6;s17;;s19;s19;;s22;s22;;s25;s25;/rC:2.4125,-.0351,1.4806;2.2744,.5624,.7038;3.3648,-.1036,1.5987;-1.0396,1.1923,.4172;-1.4272,.9743,-1.7404;.0008,-.3621,-2.3966;1.8599,1.4619,-.6797;1.702,.7368,-1.3109;-1.2096,-.0994,1.4803;-.6615,-.7814,1.0417;.9571,1.7731,-.4791;-.6553,.199,2.2305;-1.5688,.3094,-2.4422;-2.0536,-.4079,-1.9887;-.8807,1.8968,-.2626;-1.3528,2.676,.046;.9087,-.7094,-2.2178;1.1997,-1.1354,-3.0294;-2.7735,-1.7472,-.9779;-2.8423,-1.3003,-.1275;-2.0073,-2.3215,-.8724;.6245,.766,3.3876;1.3535,.5162,2.7824;.5723,1.7244,3.3146;.6024,-1.9062,.3028;1.3206,-1.4344,.7582;.6787,-1.5974,-.6193; Epsilon 78.3550 Refrac 1.3328 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM O H 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 1962 GEPOL Volume 1051.0224 GEPOL Surface-area 834.1748 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.3s) Overall time for CPCM initialization 0.4s -686.59004305 611.63960824 -1298.22965130 -2165.00653427 866.77688297 -0.06940931 -1368.85150272 682.26145967 2.00634446 45.000052426650 45.000052426650 90.000104853301 -45.096118835808 -4.020925051793 -49.117043887601 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 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 -530.4629 -530.2619 -530.2132 -530.2033 -530.0160 -529.9656 -529.8878 -529.8504 -529.8393 -30.5503 -30.4333 -30.2344 -30.1824 -30.0145 -29.8386 -29.7270 -29.4791 -29.4432 -16.1945 -16.1351 -16.0855 -16.0305 -15.8473 -15.6868 -15.6600 -15.6298 -15.5343 -13.3989 -12.9853 -12.6914 -12.5998 -12.3323 -12.1894 -12.0063 -11.8790 -11.3484 -10.2386 -10.1419 -10.1014 -10.0800 -9.9506 -9.9016 -9.8346 -9.8165 -9.7454 2.6042 3.9230 4.2653 4.3879 5.1113 5.9288 6.1892 6.4656 6.7706 7.6979 8.2350 8.5512 8.9448 9.1951 9.2948 9.4345 9.7210 9.8628 22.1857 22.4966 22.5396 22.9735 23.2734 23.6829 23.8874 24.5243 25.0484 25.0635 25.4128 25.6762 26.1320 26.2921 26.4920 26.8185 27.1805 27.3180 27.5874 28.1443 28.6828 28.7742 28.9189 29.6484 29.9409 30.1063 30.5007 30.8352 30.9960 31.6659 32.0207 32.3149 32.8967 33.1576 33.4120 33.8400 34.3316 34.4519 35.2231 36.3782 37.1470 37.9690 38.7744 39.0182 39.6566 46.9039 47.5021 47.8433 48.0630 48.1603 48.2368 48.3598 48.4382 48.4814 48.5185 48.5779 48.6467 48.6553 48.7865 48.8117 48.8672 48.9301 48.9963 49.0593 49.1243 49.1484 49.3442 49.4019 49.6012 50.5021 50.5883 50.8121 51.7284 53.2799 53.4634 53.8077 53.9331 54.5986 54.8901 55.5540 56.2686 65.2049 68.1133 68.6494 68.8353 69.5790 69.7853 69.8993 70.3566 70.6893 72.5927 73.9649 74.2693 74.4866 74.6805 74.9671 75.0098 75.2198 75.7000 687.0139 688.0517 690.1268 691.7386 693.8324 694.5796 695.4099 696.0264 696.7125 -0.0000000 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 O H H H H H O H O H H H O H O H O H O H H O H H O H H -0.902346 0.467168 0.467963 0.465921 0.452877 0.463150 -0.933526 0.453622 -0.942042 0.446705 0.454323 0.449824 -0.942087 0.450491 -0.903693 0.466503 -0.904283 0.467073 -0.873237 0.465043 0.466649 -0.913331 0.460954 0.456945 -0.939120 0.447515 0.450940 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 O H H H H H O H O H H H O H O H O H O H H O H H O H H 8.9023 0.5328 0.5320 0.5341 0.5471 0.5369 8.9335 0.5464 8.9420 0.5533 0.5457 0.5502 8.9421 0.5495 8.9037 0.5335 8.9043 0.5329 8.8732 0.5350 0.5334 8.9133 0.5390 0.5431 8.9391 0.5525 0.5491 8.0000 1.0000 1.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 -0.9023 0.4672 0.4680 0.4659 0.4529 0.4631 -0.9335 0.4536 -0.9420 0.4467 0.4543 0.4498 -0.9421 0.4505 -0.9037 0.4665 -0.9043 0.4671 -0.8732 0.4650 0.4666 -0.9133 0.4610 0.4569 -0.9391 0.4475 0.4509 1.6787 0.8080 0.7664 0.8102 0.8178 0.8125 1.6141 0.8148 1.6057 0.8280 0.8155 0.8246 1.6026 0.8209 1.6774 0.7678 1.6724 0.7674 1.6735 0.7760 0.7706 1.6258 0.8112 0.7758 1.5979 0.8198 0.8208 1.6787 0.8080 0.7664 0.8102 0.8178 0.8125 1.6141 0.8148 1.6057 0.8280 0.8155 0.8246 1.6026 0.8209 1.6774 0.7678 1.6724 0.7674 1.6735 0.7760 0.7706 1.6258 0.8112 0.7758 1.5979 0.8198 0.8208 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.6289 0.7640 0.1363 0.1105 0.1744 0.1819 0.6221 0.6893 0.1287 0.1791 0.6305 0.6998 0.6945 0.1149 0.6783 0.6770 0.1458 0.1224 0.1475 0.6879 0.1338 0.7653 0.7646 0.1247 0.7570 0.7623 0.6729 0.7769 0.7080 0.6941 0 1 0 2 0 22 0 25 1 6 3 8 3 14 4 12 4 14 5 12 5 16 6 7 6 10 7 16 8 9 8 11 9 24 10 14 11 21 12 13 13 18 14 15 16 17 16 26 18 19 18 20 21 22 21 23 24 25 24 26 -0.010976923 -686.521192946710 1.19316 -0.04403 1.14913 0.86303 -0.02478 0.83825 0.15502 -0.05023 0.10479 1.42623 3.62520 Orca 5.0.3 RELEASE 1 2 8s4p1d 4s 4s2p1d 2s 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 O H H H H H O H O H H H O H O H O H O H H O H H O H H 1 2 2 2 2 2 1 2 1 2 2 2 1 2 1 2 1 2 1 2 2 1 2 2 1 2 2 143.9946 AuxInfo=1/0/N:1;15;13;17;7;9;19;22;25/rA:27nOHHHHHOHOHHHOHOHOHOHHOHHOHH/rB:s1;s1;;;;;s7;;s9;s7;s9;s5;s13;s4;s15;s6;s17;;s19;s19;;s22;s22;;s25;s25;/rC:2.4125,-.0351,1.4806;2.2744,.5624,.7038;3.3648,-.1036,1.5987;-1.0396,1.1923,.4172;-1.4272,.9743,-1.7404;.0008,-.3621,-2.3966;1.8599,1.4619,-.6797;1.702,.7368,-1.3109;-1.2096,-.0994,1.4803;-.6615,-.7814,1.0417;.9571,1.7731,-.4791;-.6553,.199,2.2305;-1.5688,.3094,-2.4422;-2.0536,-.4079,-1.9887;-.8807,1.8968,-.2626;-1.3528,2.676,.046;.9087,-.7094,-2.2178;1.1997,-1.1354,-3.0294;-2.7735,-1.7472,-.9779;-2.8423,-1.3003,-.1275;-2.0073,-2.3215,-.8724;.6245,.766,3.3876;1.3535,.5162,2.7824;.5723,1.7244,3.3146;.6024,-1.9062,.3028;1.3206,-1.4344,.7582;.6787,-1.5974,-.6193; 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 639 RIJ-ON(X) (HFX calculated with O(N)) on functions 639 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 90 Dim 171 ENuc 611.6396082415 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 3.242e-02 Time for diagonalization 0.009 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.009 sec Total time needed 0.019 sec 0 1 pbeh-3c DEFGRID2 loosescf smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 cpcm smd true smdsolvent "WATER" 143.9946 AuxInfo=1/0/N:1;15;13;17;7;9;19;22;25/rA:27nOHHHHHOHOHHHOHOHOHOHHOHHOHH/rB:s1;s1;;;;;s7;;s9;s7;s9;s5;s13;s4;s15;s6;s17;;s19;s19;;s22;s22;;s25;s25;/rC:2.4125,-.0351,1.4806;2.2744,.5624,.7038;3.3648,-.1036,1.5987;-1.0396,1.1923,.4172;-1.4272,.9743,-1.7404;.0008,-.3621,-2.3966;1.8599,1.4619,-.6797;1.702,.7368,-1.3109;-1.2096,-.0994,1.4803;-.6615,-.7814,1.0417;.9571,1.7731,-.4791;-.6553,.199,2.2305;-1.5688,.3094,-2.4422;-2.0536,-.4079,-1.9887;-.8807,1.8968,-.2626;-1.3528,2.676,.046;.9087,-.7094,-2.2178;1.1997,-1.1354,-3.0294;-2.7735,-1.7472,-.9779;-2.8423,-1.3003,-.1275;-2.0073,-2.3215,-.8724;.6245,.766,3.3876;1.3535,.5162,2.7824;.5723,1.7244,3.3146;.6024,-1.9062,.3028;1.3206,-1.4344,.7582;.6787,-1.5974,-.6193; Epsilon 78.3550 Refrac 1.3328 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM O H 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 1962 GEPOL Volume 1051.0224 GEPOL Surface-area 834.1748 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.3s) Overall time for CPCM initialization 0.4s -686.59008844 611.63960824 -1298.22969668 -2165.00711195 866.77741527 -0.06938714 -1368.85236547 682.26227703 2.00634333 45.000052444109 45.000052444109 90.000104888217 -45.096083128268 -4.020920834174 -49.117003962441 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 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 -530.4738 -530.2531 -530.2131 -530.1963 -530.0439 -529.9639 -529.8821 -529.8436 -529.8381 -30.5507 -30.4358 -30.2344 -30.1809 -30.0160 -29.8412 -29.7256 -29.4773 -29.4427 -16.1930 -16.1352 -16.0848 -16.0320 -15.8528 -15.6857 -15.6588 -15.6287 -15.5336 -13.3980 -12.9859 -12.6916 -12.6022 -12.3332 -12.1888 -12.0066 -11.8810 -11.3479 -10.2418 -10.1399 -10.0992 -10.0796 -9.9562 -9.9005 -9.8353 -9.8145 -9.7449 2.6041 3.9221 4.2652 4.3882 5.1101 5.9279 6.1889 6.4664 6.7706 7.6977 8.2341 8.5512 8.9450 9.1952 9.2955 9.4353 9.7222 9.8631 22.1858 22.4964 22.5390 22.9727 23.2734 23.6830 23.8876 24.5248 25.0488 25.0633 25.4132 25.6768 26.1303 26.2891 26.4900 26.8185 27.1810 27.3177 27.5864 28.1442 28.6817 28.7748 28.9177 29.6489 29.9421 30.1069 30.5007 30.8336 30.9967 31.6670 32.0193 32.3152 32.8959 33.1583 33.4114 33.8383 34.3326 34.4529 35.2219 36.3781 37.1472 37.9698 38.7751 39.0187 39.6565 46.9032 47.5010 47.8426 48.0625 48.1594 48.2371 48.3594 48.4388 48.4789 48.5186 48.5793 48.6479 48.6552 48.7876 48.8082 48.8670 48.9306 48.9968 49.0603 49.1242 49.1471 49.3439 49.3991 49.6000 50.5029 50.5886 50.8120 51.7277 53.2806 53.4643 53.8089 53.9328 54.5992 54.8906 55.5541 56.2676 65.2019 68.1130 68.6457 68.8350 69.5801 69.7866 69.9003 70.3579 70.6902 72.5896 73.9635 74.2667 74.4874 74.6817 74.9682 75.0110 75.2207 75.7007 687.0136 688.0462 690.1237 691.7380 693.8239 694.5812 695.4139 696.0302 696.7145 -0.0000000 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 O H H H H H O H O H H H O H O H O H O H H O H H O H H -0.902278 0.467145 0.467939 0.465887 0.452853 0.463133 -0.933504 0.453611 -0.942030 0.446734 0.454287 0.449802 -0.942021 0.450494 -0.903683 0.466520 -0.904231 0.467025 -0.873312 0.465058 0.466686 -0.913508 0.461014 0.457018 -0.939076 0.447519 0.450916 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 O H H H H H O H O H H H O H O H O H O H H O H H O H H 8.9023 0.5329 0.5321 0.5341 0.5471 0.5369 8.9335 0.5464 8.9420 0.5533 0.5457 0.5502 8.9420 0.5495 8.9037 0.5335 8.9042 0.5330 8.8733 0.5349 0.5333 8.9135 0.5390 0.5430 8.9391 0.5525 0.5491 8.0000 1.0000 1.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 -0.9023 0.4671 0.4679 0.4659 0.4529 0.4631 -0.9335 0.4536 -0.9420 0.4467 0.4543 0.4498 -0.9420 0.4505 -0.9037 0.4665 -0.9042 0.4670 -0.8733 0.4651 0.4667 -0.9135 0.4610 0.4570 -0.9391 0.4475 0.4509 1.6788 0.8081 0.7664 0.8103 0.8178 0.8125 1.6141 0.8148 1.6057 0.8279 0.8155 0.8246 1.6027 0.8209 1.6774 0.7678 1.6724 0.7675 1.6734 0.7760 0.7706 1.6256 0.8111 0.7757 1.5980 0.8198 0.8208 1.6788 0.8081 0.7664 0.8103 0.8178 0.8125 1.6141 0.8148 1.6057 0.8279 0.8155 0.8246 1.6027 0.8209 1.6774 0.7678 1.6724 0.7675 1.6734 0.7760 0.7706 1.6256 0.8111 0.7757 1.5980 0.8198 0.8208 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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