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 27 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 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 2 143.9946 AuxInfo=1/0/N:9;1;13;17;7;15;19;22;25/CRV:1.3;;;;;;;;/rA:28nOHHHHHOHO3HHHOHOHOHOHHOHHOHHH/rB:s1;s1;;;;;s7;s4;s9;s7;s9;s5;s13;;s15;s6;s17;;s19;s19;;s22;s22;;s25;s25;s15;/rC:-1.1173,2.782,-3.7064;-1.3795,3.5949,-3.2614;-1.8914,2.5301,-4.2206;.9707,1.1728,.2924;-1.9691,-1.8674,-.4535;2.5528,-2.1031,2.2027;-.5809,-1.6266,2.226;-.8245,-1.9537,1.3201;.1259,1.7382,.311;-.4063,1.4573,1.153;-1.0226,-2.2146,2.8477;-.4238,1.4555,-.5361;-1.2107,-2.4196,-.232;-.4901,-2.0725,-.7985;2.1526,.1601,.1731;2.2122,-.3752,1.0139;2.1143,-1.2677,2.3792;1.1546,-1.4792,2.3861;-1.1562,.9902,2.3512;-1.0015,.0142,2.3613;-.6934,1.3277,3.1268;.7164,-1.2037,-1.7642;1.3496,-.7917,-1.1429;1.249,-1.6513,-2.4293;-1.1062,.9457,-1.708;-1.0742,1.5995,-2.4455;-.5325,.2008,-1.9675;3.0131,.5735,.0434; 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 650 RIJ-ON(X) (HFX calculated with O(N)) on functions 650 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 1 Mult 1 NEL 90 Dim 173 ENuc 606.7836503251 Eh CNVDIIS on DIISMaxIt 12 DIISStart 0.200000 DIISMaxEq 5 DIISBfac 1.050 DIISMaxC 10.000 CNVTRAH auto Auto Start mean grad. ratio tolernc. 1.125000 Auto Start start iteration 1 Auto Start num. interpolation iter. 10 iterations 16 iterations Maxiter - #DIIS iter Number of Davidson start vectors 2 Converg. threshold I (grad. norm) 1.000e-04 Converg. threshold II (energy diff.) 1.000e-05 Micro threshold 0.100 Minimum threshold for Micro iter. 0.010 NR start threshold (gradient norm) 0.001 Initial trust radius 0.400 Minimum AH scaling param. (alpha) 1.000 Maximum AH scaling param. (alpha) 1000.000 Orbital update algorithm Taylor David. guess on Maximum white noise 0.010 Quad. conv. algorithm NR COSX micro iterations for RIJONX calc off CNVSOSCF off CNVShift on LevelShift 0.2500 ShiftErr 0.0010 CNVZerner off CNVDamp on DampFac 0.7000 DampMax 0.9800 DampMin 0.0000 DampErr 0.1000 CNVRico off MaxIter 125 SCFMode Direct Integral package SHARK and LIBINT hybrid scheme DirectResetFreq 20 Thresh 1.000e-09 Eh TCut 1.000e-10 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-05 Eh 1-El. energy change 1.000e-02 Eh TolErr 5.000e-04 Smallest eigenvalue 2.373e-02 Time for diagonalization 0.005 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.009 sec Total time needed 0.015 sec 1 1 pbeh-3c DEFGRID2 loosescf smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 5 cpcm smd true smdsolvent "WATER" 143.9946 AuxInfo=1/0/N:9;1;13;17;7;15;19;22;25/CRV:1.3;;;;;;;;/rA:28nOHHHHHOHO3HHHOHOHOHOHHOHHOHHH/rB:s1;s1;;;;;s7;s4;s9;s7;s9;s5;s13;;s15;s6;s17;;s19;s19;;s22;s22;;s25;s25;s15;/rC:-1.1173,2.782,-3.7064;-1.3795,3.5949,-3.2614;-1.8914,2.5301,-4.2206;.9707,1.1728,.2924;-1.9691,-1.8674,-.4535;2.5528,-2.1031,2.2027;-.5809,-1.6266,2.226;-.8245,-1.9537,1.3201;.1259,1.7382,.311;-.4063,1.4573,1.153;-1.0226,-2.2146,2.8477;-.4238,1.4555,-.5361;-1.2107,-2.4196,-.232;-.4901,-2.0725,-.7985;2.1526,.1601,.1731;2.2122,-.3752,1.0139;2.1143,-1.2677,2.3792;1.1546,-1.4792,2.3861;-1.1562,.9902,2.3512;-1.0015,.0142,2.3613;-.6934,1.3277,3.1268;.7164,-1.2037,-1.7642;1.3496,-.7917,-1.1429;1.249,-1.6513,-2.4293;-1.1062,.9457,-1.708;-1.0742,1.5995,-2.4455;-.5325,.2008,-1.9675;3.0131,.5735,.0434; 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 2026 GEPOL Volume 1050.9155 GEPOL Surface-area 848.7997 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.3s) Overall time for CPCM initialization 0.3s -687.04368918 606.78365033 -1293.82733950 -2142.01823925 848.19089975 -0.13711204 -1369.67321106 682.62952188 2.00646642 44.999943764418 44.999943764418 89.999887528836 -45.137901494682 -4.028208407416 -49.166109902098 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -531.4066 -530.7219 -530.6384 -530.5872 -530.5392 -530.5335 -530.4258 -530.2918 -530.2913 -31.9016 -30.7939 -30.7327 -30.6867 -30.5006 -30.3157 -30.1701 -29.9789 -29.9067 -17.1733 -17.0468 -16.6086 -16.4812 -16.4043 -16.2407 -16.2276 -16.1489 -16.1042 -15.9970 -13.8330 -13.3782 -13.1270 -13.0142 -12.5798 -12.2728 -12.1720 -12.0480 -11.6177 -10.7062 -10.5576 -10.4508 -10.4226 -10.3865 -10.2751 -10.2130 -10.1707 2.7381 3.6909 4.0488 4.2738 4.6955 5.2016 5.3063 6.0963 6.2015 7.2246 7.5707 8.0645 8.4572 8.7725 9.0641 9.5397 9.6989 10.1030 10.4731 20.9292 21.3117 21.8202 22.6502 22.9157 23.1393 23.4416 23.6856 23.9833 24.1233 24.7228 24.9519 25.5468 25.6848 25.8494 26.3133 26.5022 26.7698 26.9893 27.4366 27.5813 28.1290 28.2728 28.7368 29.0918 29.7116 30.5349 30.8365 31.2365 31.4144 31.6487 31.8099 31.9936 32.5050 32.7517 32.9376 33.2502 33.6988 34.0034 34.4215 34.8462 36.0524 36.7833 37.7345 38.7352 39.7096 46.5294 46.7420 46.8095 47.3332 47.6564 47.8360 47.8588 47.9644 48.0363 48.0958 48.1335 48.1696 48.2533 48.3052 48.3468 48.4155 48.4686 48.5360 48.5839 48.6488 48.7980 48.8887 48.9964 49.5870 49.6957 50.4044 50.7308 51.5908 52.7010 52.9855 53.4142 53.4717 53.6848 54.3476 54.9063 64.9006 67.6520 68.2622 68.6124 69.0074 69.5371 69.7576 70.0635 72.4218 72.8416 73.1230 73.8933 74.2859 74.5992 74.9762 75.9518 76.2258 78.1071 79.2348 686.8912 688.3033 689.2245 691.8873 693.8293 695.2148 695.6232 695.8914 698.3742 1.0000000 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 27 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 H -0.866323 0.474375 0.474328 0.505632 0.462938 0.465795 -0.897215 0.479492 -0.908425 0.505359 0.475457 0.505546 -0.906365 0.469040 -0.897778 0.484582 -0.907627 0.472342 -0.902470 0.480996 0.474864 -0.890670 0.477209 0.475789 -0.931913 0.473844 0.468911 0.482287 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 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 H 8.8663 0.5256 0.5257 0.4944 0.5371 0.5342 8.8972 0.5205 8.9084 0.4946 0.5245 0.4945 8.9064 0.5310 8.8978 0.5154 8.9076 0.5277 8.9025 0.5190 0.5251 8.8907 0.5228 0.5242 8.9319 0.5262 0.5311 0.5177 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 1.0000 -0.8663 0.4744 0.4743 0.5056 0.4629 0.4658 -0.8972 0.4795 -0.9084 0.5054 0.4755 0.5055 -0.9064 0.4690 -0.8978 0.4846 -0.9076 0.4723 -0.9025 0.4810 0.4749 -0.8907 0.4772 0.4758 -0.9319 0.4738 0.4689 0.4823 1.6909 0.7592 0.7593 0.7713 0.7709 0.7679 1.7025 0.7951 1.6748 0.7710 0.7589 0.7683 1.6467 0.8028 1.7083 0.7904 1.6477 0.7979 1.6691 0.7921 0.7595 1.6984 0.7889 0.7597 1.6346 0.8025 0.7982 0.7533 1.6909 0.7592 0.7593 0.7713 0.7709 0.7679 1.7025 0.7951 1.6748 0.7710 0.7589 0.7683 1.6467 0.8028 1.7083 0.7904 1.6477 0.7979 1.6691 0.7921 0.7595 1.6984 0.7889 0.7597 1.6346 0.8025 0.7982 0.7533 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.7606 0.7604 0.1578 0.5679 0.1993 0.7693 0.7684 0.6138 0.7571 0.1368 0.1529 0.1789 0.5316 0.5130 0.2395 0.2565 0.6677 0.1345 0.5974 0.1201 0.7506 0.1904 0.6597 0.6363 0.7596 0.6643 0.7576 0.1099 0.6435 0.6844 0 1 0 2 0 25 3 8 3 14 4 12 5 16 6 7 6 10 6 17 6 19 7 12 8 9 8 11 9 18 11 24 12 13 13 21 14 15 14 22 14 27 15 16 16 17 18 19 18 20 21 22 21 23 21 26 24 25 24 26 -0.010354754 -686.976073599867 0.76453 0.08353 0.84806 -0.65390 0.64958 -0.00432 -0.47236 -0.03883 -0.51119 0.99023 2.51695 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 27 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 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 2 143.9946 AuxInfo=1/0/N:9;1;13;17;7;15;19;22;25/CRV:1.3;;;;;;;;/rA:28nOHHHHHOHO3HHHOHOHOHOHHOHHOHHH/rB:s1;s1;;;;;s7;s4;s9;s7;s9;s5;s13;;s15;s6;s17;;s19;s19;;s22;s22;;s25;s25;s15;/rC:-1.1149,2.7767,-3.6995;-1.3728,3.5971,-3.2659;-1.8842,2.5367,-4.2269;.9703,1.1733,.2911;-1.97,-1.8739,-.4529;2.547,-2.1066,2.1963;-.5793,-1.6263,2.2279;-.8194,-1.9546,1.3213;.1254,1.7378,.3107;-.4055,1.4576,1.1536;-1.02,-2.2143,2.8502;-.4256,1.454,-.5352;-1.2082,-2.4197,-.2306;-.4912,-2.0702,-.8;2.1523,.1607,.1724;2.211,-.3759,1.0122;2.1151,-1.2662,2.3784;1.1546,-1.4717,2.3919;-1.1567,.9903,2.3509;-1.0038,.0137,2.3628;-.6961,1.3269,3.1278;.7167,-1.2031,-1.7643;1.3515,-.7883,-1.147;1.2461,-1.6474,-2.434;-1.1101,.9425,-1.7045;-1.0787,1.5955,-2.4424;-.5359,.1988,-1.9649;3.0133,.5731,.0426; 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 650 RIJ-ON(X) (HFX calculated with O(N)) on functions 650 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 1 Mult 1 NEL 90 Dim 173 ENuc 606.9368315742 Eh CNVDIIS on DIISMaxIt 12 DIISStart 0.200000 DIISMaxEq 5 DIISBfac 1.050 DIISMaxC 10.000 CNVTRAH auto Auto Start mean grad. ratio tolernc. 1.125000 Auto Start start iteration 1 Auto Start num. interpolation iter. 10 iterations 16 iterations Maxiter - #DIIS iter Number of Davidson start vectors 2 Converg. threshold I (grad. norm) 1.000e-04 Converg. threshold II (energy diff.) 1.000e-05 Micro threshold 0.100 Minimum threshold for Micro iter. 0.010 NR start threshold (gradient norm) 0.001 Initial trust radius 0.400 Minimum AH scaling param. (alpha) 1.000 Maximum AH scaling param. (alpha) 1000.000 Orbital update algorithm Taylor David. guess on Maximum white noise 0.010 Quad. conv. algorithm NR COSX micro iterations for RIJONX calc off CNVSOSCF off CNVShift on LevelShift 0.2500 ShiftErr 0.0010 CNVZerner off CNVDamp on DampFac 0.7000 DampMax 0.9800 DampMin 0.0000 DampErr 0.1000 CNVRico off MaxIter 125 SCFMode Direct Integral package SHARK and LIBINT hybrid scheme DirectResetFreq 20 Thresh 1.000e-09 Eh TCut 1.000e-10 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-05 Eh 1-El. energy change 1.000e-02 Eh TolErr 5.000e-04 Smallest eigenvalue 2.371e-02 Time for diagonalization 0.005 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.011 sec Total time needed 0.017 sec 1 1 pbeh-3c DEFGRID2 loosescf smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 5 cpcm smd true smdsolvent "WATER" 143.9946 AuxInfo=1/0/N:9;1;13;17;7;15;19;22;25/CRV:1.3;;;;;;;;/rA:28nOHHHHHOHO3HHHOHOHOHOHHOHHOHHH/rB:s1;s1;;;;;s7;s4;s9;s7;s9;s5;s13;;s15;s6;s17;;s19;s19;;s22;s22;;s25;s25;s15;/rC:-1.1149,2.7767,-3.6995;-1.3728,3.5971,-3.2659;-1.8842,2.5367,-4.2269;.9703,1.1733,.2911;-1.97,-1.8739,-.4529;2.547,-2.1066,2.1963;-.5793,-1.6263,2.2279;-.8194,-1.9546,1.3213;.1254,1.7378,.3107;-.4055,1.4576,1.1536;-1.02,-2.2143,2.8502;-.4256,1.454,-.5352;-1.2082,-2.4197,-.2306;-.4912,-2.0702,-.8;2.1523,.1607,.1724;2.211,-.3759,1.0122;2.1151,-1.2662,2.3784;1.1546,-1.4717,2.3919;-1.1567,.9903,2.3509;-1.0038,.0137,2.3628;-.6961,1.3269,3.1278;.7167,-1.2031,-1.7643;1.3515,-.7883,-1.147;1.2461,-1.6474,-2.434;-1.1101,.9425,-1.7045;-1.0787,1.5955,-2.4424;-.5359,.1988,-1.9649;3.0133,.5731,.0426; 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 2027 GEPOL Volume 1050.6931 GEPOL Surface-area 848.4814 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.3s -687.04371083 606.93683157 -1293.98054240 -2142.34554836 848.36500596 -0.13684781 -1369.67457831 682.63086748 2.00646447 44.999946929681 44.999946929681 89.999893859362 -45.138244502847 -4.028276575612 -49.166521078459 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 0.0000 0.0000 0.0000 -531.4036 -530.7158 -530.6320 -530.5876 -530.5347 -530.5321 -530.4214 -530.3017 -530.2867 -31.9028 -30.7917 -30.7333 -30.6862 -30.5003 -30.3152 -30.1706 -29.9753 -29.9060 -17.1767 -17.0478 -16.6084 -16.4798 -16.4033 -16.2429 -16.2147 -16.1503 -16.0970 -16.0014 -13.8350 -13.3779 -13.1314 -13.0235 -12.5799 -12.2698 -12.1686 -12.0439 -11.6124 -10.7048 -10.5557 -10.4504 -10.4219 -10.3858 -10.2751 -10.2118 -10.1702 2.7406 3.6927 4.0488 4.2753 4.6938 5.2001 5.3034 6.0999 6.2007 7.2301 7.5766 8.0640 8.4588 8.7736 9.0773 9.5526 9.7022 10.1103 10.4798 20.9262 21.3032 21.8163 22.6488 22.9031 23.1455 23.4334 23.6795 23.9719 24.1196 24.7184 24.9470 25.5440 25.6850 25.8413 26.3108 26.4882 26.7760 27.0082 27.4467 27.5864 28.1331 28.2730 28.7422 29.1033 29.7070 30.5313 30.8456 31.2283 31.4164 31.6470 31.8099 31.9948 32.5097 32.7542 32.9280 33.2512 33.7060 34.0117 34.4212 34.8566 36.0480 36.7878 37.7341 38.7375 39.7064 46.5339 46.7420 46.8083 47.3369 47.6591 47.8379 47.8556 47.9681 48.0380 48.0975 48.1315 48.1673 48.2549 48.3115 48.3480 48.4165 48.4691 48.5347 48.5814 48.6520 48.7943 48.8775 48.9983 49.5911 49.6976 50.3963 50.7389 51.5905 52.7068 52.9868 53.4203 53.4819 53.6884 54.3452 54.9307 64.9164 67.6700 68.2842 68.6225 68.9507 69.5255 69.7642 70.0653 72.4135 72.8454 73.1224 73.9043 74.2988 74.6012 75.0595 75.9852 76.2418 78.1217 79.2589 686.8994 688.3111 689.2356 691.8832 693.8338 695.2325 695.6369 695.8867 698.3802 1.0000000 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 27 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 H -0.866143 0.474342 0.474324 0.505647 0.462898 0.465904 -0.897244 0.479533 -0.908459 0.505379 0.475456 0.505524 -0.906484 0.469161 -0.897841 0.484507 -0.907555 0.472313 -0.902472 0.480981 0.474821 -0.890754 0.477261 0.475800 -0.932113 0.474158 0.468812 0.482242 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 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 H 8.8661 0.5257 0.5257 0.4944 0.5371 0.5341 8.8972 0.5205 8.9085 0.4946 0.5245 0.4945 8.9065 0.5308 8.8978 0.5155 8.9076 0.5277 8.9025 0.5190 0.5252 8.8908 0.5227 0.5242 8.9321 0.5258 0.5312 0.5178 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 1.0000 -0.8661 0.4743 0.4743 0.5056 0.4629 0.4659 -0.8972 0.4795 -0.9085 0.5054 0.4755 0.5055 -0.9065 0.4692 -0.8978 0.4845 -0.9076 0.4723 -0.9025 0.4810 0.4748 -0.8908 0.4773 0.4758 -0.9321 0.4742 0.4688 0.4822 1.6912 0.7592 0.7592 0.7713 0.7709 0.7678 1.7025 0.7951 1.6746 0.7710 0.7589 0.7683 1.6466 0.8026 1.7081 0.7906 1.6480 0.7979 1.6691 0.7921 0.7595 1.6982 0.7889 0.7597 1.6345 0.8023 0.7983 0.7533 1.6912 0.7592 0.7592 0.7713 0.7709 0.7678 1.7025 0.7951 1.6746 0.7710 0.7589 0.7683 1.6466 0.8026 1.7081 0.7906 1.6480 0.7979 1.6691 0.7921 0.7595 1.6982 0.7889 0.7597 1.6345 0.8023 0.7983 0.7533 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.7607 0.7605 0.1579 0.5680 0.1992 0.7693 0.7683 0.6139 0.7570 0.1368 0.1529 0.1787 0.5317 0.5128 0.2393 0.2568 0.6676 0.1345 0.5972 0.1201 0.7507 0.1906 0.6598 0.6364 0.7596 0.6642 0.7575 0.1099 0.6431 0.6845 0 1 0 2 0 25 3 8 3 14 4 12 5 16 6 7 6 10 6 17 6 19 7 12 8 9 8 11 9 18 11 24 12 13 13 21 14 15 14 22 14 27 15 16 16 17 18 19 18 20 21 22 21 23 21 26 24 25 24 26 -0.010356521 -686.976085336077 0.75843 0.08309 0.84152 -0.63849 0.65099 0.01250 -0.50151 -0.04151 -0.54302 1.00159 2.54584 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 27 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 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 2 143.9946 AuxInfo=1/0/N:9;1;13;17;7;15;19;22;25/CRV:1.3;;;;;;;;/rA:28nOHHHHHOHO3HHHOHOHOHOHHOHHOHHH/rB:s1;s1;;;;;s7;s4;s9;s7;s9;s5;s13;;s15;s6;s17;;s19;s19;;s22;s22;;s25;s25;s15;/rC:-1.1149,2.7767,-3.6995;-1.3728,3.5971,-3.2659;-1.8842,2.5367,-4.2269;.9703,1.1733,.2911;-1.97,-1.8739,-.4529;2.547,-2.1066,2.1963;-.5793,-1.6263,2.2279;-.8194,-1.9546,1.3213;.1254,1.7378,.3107;-.4055,1.4576,1.1536;-1.02,-2.2143,2.8502;-.4256,1.454,-.5352;-1.2082,-2.4197,-.2306;-.4912,-2.0702,-.8;2.1523,.1607,.1724;2.211,-.3759,1.0122;2.1151,-1.2662,2.3784;1.1546,-1.4717,2.3919;-1.1567,.9903,2.3509;-1.0038,.0137,2.3628;-.6961,1.3269,3.1278;.7167,-1.2031,-1.7643;1.3515,-.7883,-1.147;1.2461,-1.6474,-2.434;-1.1101,.9425,-1.7045;-1.0787,1.5955,-2.4424;-.5359,.1988,-1.9649;3.0133,.5731,.0426; 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 650 RIJ-ON(X) (HFX calculated with O(N)) on functions 650 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 1 Mult 1 NEL 90 Dim 173 ENuc 606.9368315742 Eh CNVDIIS on DIISMaxIt 12 DIISStart 0.200000 DIISMaxEq 5 DIISBfac 1.050 DIISMaxC 10.000 CNVTRAH auto Auto Start mean grad. ratio tolernc. 1.125000 Auto Start start iteration 1 Auto Start num. interpolation iter. 10 iterations 16 iterations Maxiter - #DIIS iter Number of Davidson start vectors 2 Converg. threshold I (grad. norm) 1.000e-04 Converg. threshold II (energy diff.) 1.000e-05 Micro threshold 0.100 Minimum threshold for Micro iter. 0.010 NR start threshold (gradient norm) 0.001 Initial trust radius 0.400 Minimum AH scaling param. (alpha) 1.000 Maximum AH scaling param. (alpha) 1000.000 Orbital update algorithm Taylor David. guess on Maximum white noise 0.010 Quad. conv. algorithm NR COSX micro iterations for RIJONX calc off CNVSOSCF off CNVShift on LevelShift 0.2500 ShiftErr 0.0010 CNVZerner off CNVDamp on DampFac 0.7000 DampMax 0.9800 DampMin 0.0000 DampErr 0.1000 CNVRico off MaxIter 125 SCFMode Direct Integral package SHARK and LIBINT hybrid scheme DirectResetFreq 20 Thresh 1.000e-09 Eh TCut 1.000e-10 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-05 Eh 1-El. energy change 1.000e-02 Eh TolErr 5.000e-04 Smallest eigenvalue 2.371e-02 Time for diagonalization 0.005 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.015 sec Total time needed 0.020 sec 1 1 pbeh-3c DEFGRID2 loosescf smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 5 cpcm smd true smdsolvent "WATER" 143.9946 AuxInfo=1/0/N:9;1;13;17;7;15;19;22;25/CRV:1.3;;;;;;;;/rA:28nOHHHHHOHO3HHHOHOHOHOHHOHHOHHH/rB:s1;s1;;;;;s7;s4;s9;s7;s9;s5;s13;;s15;s6;s17;;s19;s19;;s22;s22;;s25;s25;s15;/rC:-1.1149,2.7767,-3.6995;-1.3728,3.5971,-3.2659;-1.8842,2.5367,-4.2269;.9703,1.1733,.2911;-1.97,-1.8739,-.4529;2.547,-2.1066,2.1963;-.5793,-1.6263,2.2279;-.8194,-1.9546,1.3213;.1254,1.7378,.3107;-.4055,1.4576,1.1536;-1.02,-2.2143,2.8502;-.4256,1.454,-.5352;-1.2082,-2.4197,-.2306;-.4912,-2.0702,-.8;2.1523,.1607,.1724;2.211,-.3759,1.0122;2.1151,-1.2662,2.3784;1.1546,-1.4717,2.3919;-1.1567,.9903,2.3509;-1.0038,.0137,2.3628;-.6961,1.3269,3.1278;.7167,-1.2031,-1.7643;1.3515,-.7883,-1.147;1.2461,-1.6474,-2.434;-1.1101,.9425,-1.7045;-1.0787,1.5955,-2.4424;-.5359,.1988,-1.9649;3.0133,.5731,.0426; 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 2027 GEPOL Volume 1050.6931 GEPOL Surface-area 848.4814 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.3s) Overall time for CPCM initialization 0.3s -687.04371237 606.93683157 -1293.98054395 -2142.34534706 848.36480311 -0.13684871 -1369.67464621 682.63093384 2.00646437 44.999946926707 44.999946926707 89.999893853415 -45.138246931692 -4.028276281606 -49.166523213298 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 0.0000 0.0000 0.0000 -531.4026 -530.7163 -530.6339 -530.5868 -530.5362 -530.5302 -530.4206 -530.3068 -530.2841 -31.9024 -30.7921 -30.7333 -30.6864 -30.5002 -30.3151 -30.1705 -29.9759 -29.9061 -17.1764 -17.0475 -16.6083 -16.4799 -16.4033 -16.2433 -16.2150 -16.1502 -16.0982 -16.0008 -13.8349 -13.3781 -13.1311 -13.0239 -12.5806 -12.2700 -12.1684 -12.0442 -11.6123 -10.7046 -10.5557 -10.4511 -10.4215 -10.3862 -10.2749 -10.2135 -10.1697 2.7405 3.6923 4.0489 4.2752 4.6935 5.2000 5.3030 6.1003 6.2005 7.2303 7.5769 8.0641 8.4587 8.7736 9.0775 9.5525 9.7022 10.1103 10.4800 20.9263 21.3031 21.8164 22.6489 22.9029 23.1455 23.4331 23.6796 23.9714 24.1194 24.7183 24.9469 25.5439 25.6846 25.8408 26.3106 26.4875 26.7759 27.0081 27.4466 27.5863 28.1331 28.2729 28.7423 29.1034 29.7075 30.5312 30.8453 31.2277 31.4160 31.6463 31.8098 31.9951 32.5100 32.7546 32.9276 33.2511 33.7057 34.0117 34.4212 34.8562 36.0482 36.7879 37.7343 38.7374 39.7066 46.5339 46.7422 46.8086 47.3368 47.6587 47.8381 47.8557 47.9679 48.0379 48.0972 48.1316 48.1672 48.2549 48.3108 48.3480 48.4166 48.4686 48.5348 48.5816 48.6513 48.7944 48.8771 48.9976 49.5910 49.6979 50.3959 50.7392 51.5903 52.7067 52.9867 53.4201 53.4817 53.6883 54.3451 54.9311 64.9159 67.6704 68.2844 68.6229 68.9495 69.5252 69.7643 70.0654 72.4130 72.8456 73.1228 73.9033 74.2987 74.6015 75.0592 75.9849 76.2413 78.1220 79.2591 686.8995 688.3100 689.2343 691.8842 693.8340 695.2332 695.6355 695.8861 698.3810 1.0000000 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 27 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 H -0.866170 0.474355 0.474328 0.505649 0.462905 0.465869 -0.897267 0.479526 -0.908441 0.505370 0.475472 0.505512 -0.906449 0.469130 -0.897852 0.484532 -0.907617 0.472397 -0.902461 0.480967 0.474821 -0.890728 0.477250 0.475791 -0.932093 0.474155 0.468811 0.482240 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 O H H H H H O H O H H H O H 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