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:2.708,.4822,.4291;2.1908,1.0934,-.1472;3.563,.9005,.5669;-3.5172,.5271,1.215;-2.6915,-1.558,-1.3929;2.3606,-1.1393,-.4323;1.0512,1.9771,-1.1101;.7281,1.2153,-1.6389;-.7974,2.0245,1.0418;-.7965,2.8058,1.6035;.3761,2.0971,-.4189;-.3185,1.3238,1.5525;-2.0237,-1.0393,-.9268;-2.5153,-.3124,-.4674;-3.1977,.9537,.4136;-2.3672,1.4064,.6864;1.9529,-1.909,-.8673;1.217,-2.1436,-.2749;.2382,-.2997,-2.4346;-.6026,-.4999,-1.984;.8782,-.8939,-1.9958;-.3008,-2.1593,.8346;-.6471,-2.968,1.2232;-.9929,-1.83,.2204;.5996,.0797,2.2598;1.427,.2311,1.7676;.2367,-.7322,1.8575; 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 613.9642490168 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 3.174e-02 Time for diagonalization 0.010 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.009 sec Total time needed 0.021 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:2.708,.4822,.4291;2.1908,1.0934,-.1472;3.563,.9005,.5669;-3.5172,.5271,1.215;-2.6915,-1.558,-1.3929;2.3606,-1.1393,-.4323;1.0512,1.9771,-1.1101;.7281,1.2153,-1.6389;-.7974,2.0245,1.0418;-.7965,2.8058,1.6035;.3761,2.0971,-.4189;-.3185,1.3238,1.5525;-2.0237,-1.0393,-.9268;-2.5153,-.3124,-.4674;-3.1977,.9537,.4136;-2.3672,1.4064,.6864;1.9529,-1.909,-.8673;1.217,-2.1436,-.2749;.2382,-.2997,-2.4346;-.6026,-.4999,-1.984;.8782,-.8939,-1.9958;-.3008,-2.1593,.8346;-.6471,-2.968,1.2232;-.9929,-1.83,.2204;.5996,.0797,2.2598;1.427,.2311,1.7676;.2367,-.7322,1.8575; 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 1941 GEPOL Volume 1041.6698 GEPOL Surface-area 812.9200 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.3s) Overall time for CPCM initialization 0.4s -686.59801618 613.96424902 -1300.56226520 -2170.18665858 869.62439338 -0.07396766 -1368.85735713 682.25934094 2.00635928 45.000013653062 45.000013653062 90.000027306123 -45.098236889448 -4.024557878875 -49.122794768323 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 -530.3630 -530.3471 -530.2979 -530.2176 -530.1464 -529.9315 -529.7825 -529.7574 -529.7538 -30.6106 -30.3726 -30.3015 -30.1396 -29.8949 -29.8119 -29.6804 -29.6067 -29.3143 -16.3080 -16.1893 -16.1100 -16.0804 -15.9202 -15.7217 -15.6388 -15.5588 -15.5054 -13.5233 -13.1172 -12.7614 -12.4934 -12.3637 -12.0918 -11.8779 -11.7584 -11.2763 -10.2354 -10.1810 -10.1686 -10.1196 -10.0182 -9.8965 -9.7906 -9.7629 -9.6385 2.7942 4.0256 4.1782 4.8164 5.1356 5.6241 6.4875 6.5285 7.4747 8.0589 8.5115 8.7516 8.8953 9.1639 9.4947 9.6034 9.8470 10.0034 22.2902 22.7329 22.7900 23.3489 23.5751 23.9866 24.3142 24.3821 24.6540 25.0330 25.2667 25.3128 25.8119 26.4031 26.6351 26.8460 27.1247 27.5982 27.7470 28.0933 28.4442 28.7388 29.0294 29.9783 30.1966 30.5395 30.6537 31.0325 31.3329 31.9219 32.0846 32.3579 32.5329 32.9955 33.1476 33.7860 33.9298 34.3854 34.8394 36.1355 37.4986 37.9841 38.9980 39.8437 40.2944 46.2601 47.3974 48.0654 48.2231 48.2663 48.3075 48.3379 48.3778 48.4458 48.5281 48.5510 48.5846 48.6601 48.7061 48.7278 48.7786 48.9127 48.9834 49.0512 49.1148 49.2354 49.4470 49.6052 49.9919 50.4207 51.0596 51.6131 52.8601 53.3301 53.4097 54.1755 54.3068 54.6534 54.7430 55.3402 56.0453 67.9575 68.7230 69.0260 69.3056 69.3702 69.8410 70.0950 70.3123 70.9626 73.8845 74.0541 74.2951 74.4235 74.8294 74.9496 75.0336 75.3042 75.8972 686.6657 688.3258 691.9356 693.3440 693.6431 694.9807 695.5653 695.7732 696.5361 -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 -0.901792 0.460878 0.467413 0.460665 0.470407 0.448551 -0.947642 0.448315 -0.896943 0.470143 0.449276 0.468973 -0.898823 0.472363 -0.912128 0.468646 -0.940412 0.448071 -0.944229 0.451254 0.441189 -0.897699 0.469141 0.473565 -0.937465 0.452671 0.455614 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 0.5391 0.5326 0.5393 0.5296 0.5514 8.9476 0.5517 8.8969 0.5299 0.5507 0.5310 8.8988 0.5276 8.9121 0.5314 8.9404 0.5519 8.9442 0.5487 0.5588 8.8977 0.5309 0.5264 8.9375 0.5473 0.5444 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 0.4609 0.4674 0.4607 0.4704 0.4486 -0.9476 0.4483 -0.8969 0.4701 0.4493 0.4690 -0.8988 0.4724 -0.9121 0.4686 -0.9404 0.4481 -0.9442 0.4513 0.4412 -0.8977 0.4691 0.4736 -0.9375 0.4527 0.4556 1.6747 0.8149 0.7672 0.7724 0.7636 0.8208 1.5919 0.8277 1.6922 0.7636 0.8198 0.8070 1.6887 0.8027 1.6373 0.8033 1.5947 0.8207 1.5926 0.8182 0.8329 1.6854 0.7654 0.7974 1.6099 0.8169 0.8151 1.6747 0.8149 0.7672 0.7724 0.7636 0.8208 1.5919 0.8277 1.6922 0.7636 0.8198 0.8070 1.6887 0.8027 1.6373 0.8033 1.5947 0.8207 1.5926 0.8182 0.8329 1.6854 0.7654 0.7974 1.6099 0.8169 0.8151 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.6354 0.7645 0.1177 0.1209 0.1750 0.7727 0.7619 0.7034 0.6707 0.7002 0.1584 0.7624 0.1192 0.6232 0.1466 0.1793 0.6235 0.1185 0.1460 0.1776 0.6567 0.7048 0.1443 0.1159 0.6992 0.6895 0.7631 0.6461 0.1255 0.6959 0.6906 0 1 0 2 0 5 0 25 1 6 3 14 4 12 5 16 6 7 6 10 7 18 8 9 8 10 8 11 8 15 11 24 12 13 12 19 12 23 13 14 14 15 16 17 16 20 17 21 18 19 18 20 21 22 21 23 21 26 24 25 24 26 -0.010752722 -686.525505844170 -1.60784 -0.44136 -2.04920 -0.57985 -0.01703 -0.59688 2.21454 0.34396 2.55849 3.33187 8.46895 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:2.7079,.481,.4298;2.1883,1.0938,-.1435;3.563,.9,.5656;-3.5204,.5308,1.2145;-2.6898,-1.5686,-1.3786;2.362,-1.141,-.4326;1.0528,1.9737,-1.1071;.7284,1.2127,-1.6367;-.7992,2.0238,1.0444;-.7951,2.8047,1.607;.3754,2.0955,-.4177;-.3177,1.3225,1.5525;-2.0226,-1.0366,-.9323;-2.5148,-.3125,-.4693;-3.1975,.9524,.4119;-2.3681,1.405,.6865;1.9524,-1.9082,-.8702;1.2169,-2.143,-.2773;.2403,-.2989,-2.4369;-.6018,-.4997,-1.9889;.8787,-.8938,-1.9967;-.301,-2.1544,.8335;-.6485,-2.9627,1.2221;-.9941,-1.8247,.2195;.5995,.0813,2.2584;1.4275,.2315,1.7664;.2366,-.7313,1.8567; 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 614.1369822104 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 3.173e-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 0.021 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:2.7079,.481,.4298;2.1883,1.0938,-.1435;3.563,.9,.5656;-3.5204,.5308,1.2145;-2.6898,-1.5686,-1.3786;2.362,-1.141,-.4326;1.0528,1.9737,-1.1071;.7284,1.2127,-1.6367;-.7992,2.0238,1.0444;-.7951,2.8047,1.607;.3754,2.0955,-.4177;-.3177,1.3225,1.5525;-2.0226,-1.0366,-.9323;-2.5148,-.3125,-.4693;-3.1975,.9524,.4119;-2.3681,1.405,.6865;1.9524,-1.9082,-.8702;1.2169,-2.143,-.2773;.2403,-.2989,-2.4369;-.6018,-.4997,-1.9889;.8787,-.8938,-1.9967;-.301,-2.1544,.8335;-.6485,-2.9627,1.2221;-.9941,-1.8247,.2195;.5995,.0813,2.2584;1.4275,.2315,1.7664;.2366,-.7313,1.8567; 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 1939 GEPOL Volume 1041.2454 GEPOL Surface-area 812.3777 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.3s) Overall time for CPCM initialization 0.3s -686.59809113 614.13698221 -1300.73507334 -2170.53259363 869.79752029 -0.07402291 -1368.85998459 682.26189346 2.00635562 45.000015416769 45.000015416769 90.000030833538 -45.098719252936 -4.024712206943 -49.123431459879 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 -530.3577 -530.3452 -530.2989 -530.2109 -530.1348 -529.9305 -529.7858 -529.7649 -529.7495 -30.6134 -30.3749 -30.2995 -30.1390 -29.8929 -29.8174 -29.6797 -29.6059 -29.3129 -16.3068 -16.1860 -16.1040 -16.0884 -15.9183 -15.7194 -15.6353 -15.5582 -15.5033 -13.5258 -13.1217 -12.7646 -12.4957 -12.3661 -12.0901 -11.8807 -11.7548 -11.2780 -10.2368 -10.1824 -10.1659 -10.1150 -10.0174 -9.8945 -9.7910 -9.7641 -9.6384 2.7975 4.0314 4.1796 4.8234 5.1381 5.6336 6.4940 6.5259 7.4792 8.0582 8.5145 8.7606 8.8985 9.1700 9.4965 9.6098 9.8498 10.0123 22.2836 22.7232 22.7827 23.3413 23.5698 23.9828 24.3164 24.3778 24.6581 25.0282 25.2658 25.3108 25.8054 26.4069 26.6411 26.8522 27.1274 27.6115 27.7459 28.1004 28.4560 28.7460 29.0394 29.9829 30.2078 30.5470 30.6720 31.0370 31.3369 31.9360 32.0930 32.3605 32.5434 33.0022 33.1492 33.7845 33.9270 34.4093 34.8442 36.1373 37.4935 38.0001 38.9809 39.8243 40.2897 46.2622 47.4084 48.0653 48.2216 48.2678 48.3040 48.3405 48.3825 48.4408 48.5247 48.5518 48.5798 48.6615 48.7065 48.7275 48.7814 48.9120 48.9847 49.0531 49.1127 49.2340 49.4474 49.6008 49.9899 50.4168 51.0556 51.6317 52.8636 53.3205 53.4115 54.1606 54.3067 54.6436 54.7388 55.3310 56.0309 67.9694 68.7251 69.0525 69.3123 69.4020 69.8558 70.1205 70.3480 70.9650 73.8854 74.0418 74.3000 74.4517 74.8574 74.9619 75.0239 75.3339 75.9127 686.6675 688.3418 691.9304 693.3495 693.6736 694.9844 695.5838 695.7930 696.5540 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 -0.902033 0.460981 0.467256 0.460618 0.470318 0.448556 -0.947427 0.448404 -0.897246 0.469991 0.449263 0.468964 -0.898928 0.472564 -0.912010 0.468625 -0.940199 0.448109 -0.944297 0.451469 0.441260 -0.897549 0.469100 0.473411 -0.937638 0.452692 0.455746 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 8.9020 0.5390 0.5327 0.5394 0.5297 0.5514 8.9474 0.5516 8.8972 0.5300 0.5507 0.5310 8.8989 0.5274 8.9120 0.5314 8.9402 0.5519 8.9443 0.5485 0.5587 8.8975 0.5309 0.5266 8.9376 0.5473 0.5443 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 -0.9020 0.4610 0.4673 0.4606 0.4703 0.4486 -0.9474 0.4484 -0.8972 0.4700 0.4493 0.4690 -0.8989 0.4726 -0.9120 0.4686 -0.9402 0.4481 -0.9443 0.4515 0.4413 -0.8975 0.4691 0.4734 -0.9376 0.4527 0.4557 1.6745 0.8148 0.7674 0.7724 0.7636 0.8208 1.5923 0.8276 1.6917 0.7638 0.8197 0.8070 1.6886 0.8026 1.6374 0.8033 1.5951 0.8206 1.5927 0.8179 0.8328 1.6857 0.7654 0.7975 1.6099 0.8169 0.8150 1.6745 0.8148 0.7674 0.7724 0.7636 0.8208 1.5923 0.8276 1.6917 0.7638 0.8197 0.8070 1.6886 0.8026 1.6374 0.8033 1.5951 0.8206 1.5927 0.8179 0.8328 1.6857 0.7654 0.7975 1.6099 0.8169 0.8150 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.6346 0.7646 0.1176 0.1212 0.1757 0.7728 0.7620 0.7035 0.6703 0.7002 0.1588 0.7625 0.1191 0.6226 0.1466 0.1799 0.6233 0.1181 0.1463 0.1776 0.6568 0.7049 0.1446 0.1158 0.6993 0.6892 0.7631 0.6459 0.1259 0.6955 0.6901 0 1 0 2 0 5 0 25 1 6 3 14 4 12 5 16 6 7 6 10 7 18 8 9 8 10 8 11 8 15 11 24 12 13 12 19 12 23 13 14 14 15 16 17 16 20 17 21 18 19 18 20 21 22 21 23 21 26 24 25 24 26 -0.010758663 -686.525518438197 -1.61360 -0.44228 -2.05588 -0.58992 -0.01899 -0.60891 2.23613 0.34111 2.57724 3.35254 8.52149 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:2.7079,.481,.4298;2.1883,1.0938,-.1435;3.563,.9,.5656;-3.5204,.5308,1.2145;-2.6898,-1.5686,-1.3786;2.362,-1.141,-.4326;1.0528,1.9737,-1.1071;.7284,1.2127,-1.6367;-.7992,2.0238,1.0444;-.7951,2.8047,1.607;.3754,2.0955,-.4177;-.3177,1.3225,1.5525;-2.0226,-1.0366,-.9323;-2.5148,-.3125,-.4693;-3.1975,.9524,.4119;-2.3681,1.405,.6865;1.9524,-1.9082,-.8702;1.2169,-2.143,-.2773;.2403,-.2989,-2.4369;-.6018,-.4997,-1.9889;.8787,-.8938,-1.9967;-.301,-2.1544,.8335;-.6485,-2.9627,1.2221;-.9941,-1.8247,.2195;.5995,.0813,2.2584;1.4275,.2315,1.7664;.2366,-.7313,1.8567; 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 614.1369822104 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 3.173e-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 0.007 sec Total time needed 0.017 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:2.7079,.481,.4298;2.1883,1.0938,-.1435;3.563,.9,.5656;-3.5204,.5308,1.2145;-2.6898,-1.5686,-1.3786;2.362,-1.141,-.4326;1.0528,1.9737,-1.1071;.7284,1.2127,-1.6367;-.7992,2.0238,1.0444;-.7951,2.8047,1.607;.3754,2.0955,-.4177;-.3177,1.3225,1.5525;-2.0226,-1.0366,-.9323;-2.5148,-.3125,-.4693;-3.1975,.9524,.4119;-2.3681,1.405,.6865;1.9524,-1.9082,-.8702;1.2169,-2.143,-.2773;.2403,-.2989,-2.4369;-.6018,-.4997,-1.9889;.8787,-.8938,-1.9967;-.301,-2.1544,.8335;-.6485,-2.9627,1.2221;-.9941,-1.8247,.2195;.5995,.0813,2.2584;1.4275,.2315,1.7664;.2366,-.7313,1.8567; 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 1939 GEPOL Volume 1041.2454 GEPOL Surface-area 812.3777 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.3s) Overall time for CPCM initialization 0.4s -686.59809195 614.13698221 -1300.73507416 -2170.53281905 869.79774489 -0.07402301 -1368.86017414 682.26208220 2.00635534 45.000015424339 45.000015424339 90.000030848677 -45.098722781975 -4.024712474394 -49.123435256369 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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48.3840 48.4411 48.5248 48.5515 48.5801 48.6609 48.7062 48.7276 48.7814 48.9116 48.9843 49.0524 49.1123 49.2337 49.4469 49.6007 49.9896 50.4169 51.0557 51.6318 52.8638 53.3205 53.4114 54.1605 54.3064 54.6432 54.7386 55.3306 56.0309 67.9694 68.7248 69.0523 69.3121 69.4028 69.8553 70.1201 70.3489 70.9645 73.8856 74.0415 74.2999 74.4511 74.8572 74.9618 75.0234 75.3335 75.9136 686.6669 688.3428 691.9289 693.3486 693.6733 694.9838 695.5854 695.7932 696.5529 -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 -0.902104 0.461010 0.467271 0.460625 0.470301 0.448558 -0.947420 0.448414 -0.897303 0.469992 0.449260 0.468988 -0.898761 0.472508 -0.912034 0.468637 -0.940170 0.448102 -0.944313 0.451460 0.441279 -0.897606 0.469100 0.473398 -0.937657 0.452704 0.455760 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 8.9021 0.5390 0.5327 0.5394 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