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:1.2722,1.5198,-1.2948;1.414,.5526,-1.473;1.6475,1.9853,-2.0538;-1.7693,.9365,.6377;-1.8602,-1.1642,.9533;1.3852,-1.4489,-.7636;.6607,.3996,2.5656;.8708,-.4304,2.1023;-1.4424,1.4087,-1.1472;-.4764,1.5687,-1.231;1.1946,1.0778,2.1003;-1.8717,2.17,-1.5558;-1.6975,-2.0489,.5612;-1.6978,-1.8801,-.3967;-1.8884,.541,1.5181;-.9935,.5586,1.9205;1.4272,-1.1233,-1.6851;.5134,-1.2274,-2.0037;.9783,-1.9237,.9475;1.3209,-2.7648,1.2659;.0055,-2.0558,.834;-1.3825,-1.1656,-2.1272;-1.9055,-1.319,-2.9185;-1.516,-.225,-1.8924;2.1657,2.261,1.1794;1.8987,2.0199,.2681;1.712,3.0927,1.3507; 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 612.9903893023 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 3.274e-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:1.2722,1.5198,-1.2948;1.414,.5526,-1.473;1.6475,1.9853,-2.0538;-1.7693,.9365,.6377;-1.8602,-1.1642,.9533;1.3852,-1.4489,-.7636;.6607,.3996,2.5656;.8708,-.4304,2.1023;-1.4424,1.4087,-1.1472;-.4764,1.5687,-1.231;1.1946,1.0778,2.1003;-1.8717,2.17,-1.5558;-1.6975,-2.0489,.5612;-1.6978,-1.8801,-.3967;-1.8884,.541,1.5181;-.9935,.5586,1.9205;1.4272,-1.1233,-1.6851;.5134,-1.2274,-2.0037;.9783,-1.9237,.9475;1.3209,-2.7648,1.2659;.0055,-2.0558,.834;-1.3825,-1.1656,-2.1272;-1.9055,-1.319,-2.9185;-1.516,-.225,-1.8924;2.1657,2.261,1.1794;1.8987,2.0199,.2681;1.712,3.0927,1.3507; 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 1953 GEPOL Volume 1042.4307 GEPOL Surface-area 818.6953 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.3s) Overall time for CPCM initialization 0.4s -686.59697897 612.99038930 -1299.58736827 -2168.26371596 868.67634769 -0.07899793 -1368.84546649 682.24848753 2.00637376 45.000013551325 45.000013551325 90.000027102649 -45.096325263857 -4.023813987297 -49.120139251154 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 -530.4622 -530.3881 -530.3156 -530.2698 -530.0164 -529.9729 -529.8365 -529.6992 -529.6697 -30.6493 -30.3421 -30.3001 -30.0990 -30.0227 -29.7863 -29.6986 -29.5591 -29.2668 -16.4634 -16.1735 -16.1052 -15.9369 -15.8677 -15.7410 -15.6271 -15.5951 -15.4757 -13.3789 -13.0698 -12.7415 -12.5628 -12.3918 -12.0192 -11.9231 -11.8295 -11.3641 -10.3358 -10.2343 -10.1362 -10.1061 -9.9163 -9.8952 -9.8373 -9.6899 -9.5950 2.7774 4.0877 4.1396 4.8268 4.9347 5.7361 6.4477 6.5960 7.3964 8.0270 8.3243 8.7288 9.0083 9.1098 9.4144 9.5422 9.7463 10.0138 22.1521 22.7323 22.9775 23.1248 23.3225 23.9137 24.1221 24.4671 25.0944 25.1341 25.4581 25.8592 25.9129 26.2896 26.6241 26.9501 27.2715 27.5968 27.8113 28.1054 28.2706 28.7537 29.5234 29.6791 30.2578 30.4863 30.6531 31.0311 31.2321 31.7295 31.9679 32.1284 32.3368 32.8833 33.1969 33.5363 33.8090 34.1878 35.3779 35.7883 37.8719 38.1171 38.7236 39.2734 40.6517 46.0767 47.0903 48.0496 48.1536 48.2116 48.2838 48.3293 48.3942 48.4467 48.4984 48.5335 48.6028 48.6508 48.7278 48.7767 48.8349 48.9280 48.9940 49.0572 49.2050 49.3233 49.4243 49.5665 49.8785 50.3496 51.7092 51.9198 52.7884 53.1698 53.2504 53.5028 53.9594 54.8532 55.0746 55.5658 56.0653 67.8279 68.6734 68.9594 69.0827 69.4759 69.8662 69.9822 70.2735 71.3459 73.2383 73.8217 74.2203 74.4023 74.5870 74.8021 75.0719 75.3110 75.5180 686.2597 688.7860 691.8215 692.8619 693.6108 694.7721 695.3679 695.9897 696.5847 -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 -0.895562 0.472936 0.472684 0.447863 0.446538 0.456341 -0.948668 0.446555 -0.893147 0.473302 0.447711 0.471458 -0.940895 0.449883 -0.951259 0.444858 -0.934615 0.452056 -0.898130 0.467502 0.462920 -0.895206 0.469735 0.467389 -0.914234 0.464505 0.457480 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 8.8956 0.5271 0.5273 0.5521 0.5535 0.5437 8.9487 0.5534 8.8931 0.5267 0.5523 0.5285 8.9409 0.5501 8.9513 0.5551 8.9346 0.5479 8.8981 0.5325 0.5371 8.8952 0.5303 0.5326 8.9142 0.5355 0.5425 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 -0.8956 0.4729 0.4727 0.4479 0.4465 0.4563 -0.9487 0.4466 -0.8931 0.4733 0.4477 0.4715 -0.9409 0.4499 -0.9513 0.4449 -0.9346 0.4521 -0.8981 0.4675 0.4629 -0.8952 0.4697 0.4674 -0.9142 0.4645 0.4575 1.6992 0.8020 0.7614 0.8208 0.8298 0.8151 1.5858 0.8213 1.6924 0.7965 0.8278 0.7633 1.6009 0.8181 1.5828 0.8320 1.6145 0.8159 1.6832 0.7666 0.8126 1.6821 0.7652 0.8017 1.6265 0.8070 0.7746 1.6992 0.8020 0.7614 0.8208 0.8298 0.8151 1.5858 0.8213 1.6924 0.7965 0.8278 0.7633 1.6009 0.8181 1.5828 0.8320 1.6145 0.8159 1.6832 0.7666 0.8126 1.6821 0.7652 0.8017 1.6265 0.8070 0.7746 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.6174 0.7597 0.1457 0.1347 0.1828 0.1147 0.7045 0.6721 0.1593 0.6844 0.1322 0.7044 0.6783 0.1585 0.1166 0.6474 0.7616 0.1344 0.1509 0.7058 0.1765 0.1123 0.6741 0.7026 0.1131 0.7651 0.6314 0.7629 0.6621 0.6711 0.7764 0 1 0 2 0 9 0 25 1 16 3 8 3 14 4 12 4 14 5 16 5 18 6 7 6 10 6 15 7 18 8 9 8 11 8 23 10 24 12 13 12 20 13 21 14 15 16 17 17 21 18 19 18 20 21 22 21 23 24 25 24 26 -0.010677270 -686.524644418367 -0.26168 0.12433 -0.13734 1.42274 0.17807 1.60081 -3.23853 -0.62371 -3.86225 4.18311 10.63262 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:1.271,1.522,-1.2945;1.4112,.5533,-1.4622;1.6459,1.9788,-2.0552;-1.7704,.9387,.6391;-1.8591,-1.1618,.9543;1.3851,-1.4515,-.7673;.6621,.398,2.5639;.871,-.4316,2.1004;-1.4412,1.4073,-1.1462;-.4748,1.5679,-1.2257;1.1947,1.0759,2.098;-1.8695,2.16,-1.5667;-1.6947,-2.0473,.5626;-1.7009,-1.8787,-.3955;-1.8887,.5433,1.5202;-.9921,.5574,1.9194;1.4268,-1.1187,-1.6863;.5133,-1.2248,-2.0055;.9777,-1.9229,.9443;1.3195,-2.7629,1.2659;.0052,-2.056,.8294;-1.3824,-1.1659,-2.125;-1.9075,-1.3191,-2.9161;-1.5117,-.2236,-1.8933;2.1651,2.2621,1.1814;1.8975,2.0216,.27;1.7122,3.0935,1.3523; 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 613.2179308001 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 3.256e-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:1.271,1.522,-1.2945;1.4112,.5533,-1.4622;1.6459,1.9788,-2.0552;-1.7704,.9387,.6391;-1.8591,-1.1618,.9543;1.3851,-1.4515,-.7673;.6621,.398,2.5639;.871,-.4316,2.1004;-1.4412,1.4073,-1.1462;-.4748,1.5679,-1.2257;1.1947,1.0759,2.098;-1.8695,2.16,-1.5667;-1.6947,-2.0473,.5626;-1.7009,-1.8787,-.3955;-1.8887,.5433,1.5202;-.9921,.5574,1.9194;1.4268,-1.1187,-1.6863;.5133,-1.2248,-2.0055;.9777,-1.9229,.9443;1.3195,-2.7629,1.2659;.0052,-2.056,.8294;-1.3824,-1.1659,-2.125;-1.9075,-1.3191,-2.9161;-1.5117,-.2236,-1.8933;2.1651,2.2621,1.1814;1.8975,2.0216,.27;1.7122,3.0935,1.3523; 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 1950 GEPOL Volume 1041.9102 GEPOL Surface-area 818.1186 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.3s -686.59704183 613.21793080 -1299.81497263 -2168.70328344 868.88831081 -0.07891769 -1368.85711389 682.26007206 2.00635677 45.000014396023 45.000014396023 90.000028792046 -45.097916846131 -4.024043190113 -49.121960036244 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 -530.4446 -530.3838 -530.3150 -530.2621 -530.0200 -529.9756 -529.8416 -529.6946 -529.6756 -30.6603 -30.3456 -30.3039 -30.1017 -30.0270 -29.7883 -29.7002 -29.5626 -29.2673 -16.4729 -16.1854 -16.1037 -15.9485 -15.8671 -15.7383 -15.6244 -15.5876 -15.4799 -13.3839 -13.0742 -12.7471 -12.5621 -12.3955 -12.0203 -11.9227 -11.8332 -11.3644 -10.3403 -10.2310 -10.1368 -10.1020 -9.9187 -9.8966 -9.8372 -9.6893 -9.5980 2.7827 4.0932 4.1493 4.8367 4.9429 5.7422 6.4543 6.5996 7.4052 8.0299 8.3283 8.7391 9.0092 9.1204 9.4293 9.5416 9.7529 10.0239 22.1544 22.7243 22.9732 23.1199 23.3169 23.9118 24.1203 24.4620 25.0943 25.1269 25.4650 25.8572 25.9118 26.2932 26.6266 26.9633 27.2771 27.6135 27.8151 28.1048 28.2818 28.7645 29.5365 29.6862 30.2625 30.4991 30.6545 31.0454 31.2432 31.7454 31.9788 32.1362 32.3310 32.9140 33.2062 33.5447 33.8154 34.2018 35.3727 35.8149 37.8561 38.1308 38.7194 39.2754 40.6569 46.0861 47.0921 48.0399 48.1487 48.2082 48.2847 48.3270 48.3863 48.4408 48.4959 48.5324 48.5978 48.6517 48.7310 48.7773 48.8319 48.9310 49.0002 49.0572 49.2066 49.3174 49.4256 49.5730 49.8668 50.3456 51.7096 51.9172 52.8062 53.1580 53.2462 53.4984 53.9472 54.8358 55.0734 55.5683 56.0512 67.8546 68.6832 68.9719 69.1090 69.5075 69.9093 69.9912 70.3293 71.3434 73.2621 73.8816 74.2261 74.4202 74.6142 74.7921 75.0925 75.2959 75.5601 686.2695 688.7965 691.8383 692.8902 693.6047 694.7867 695.3783 696.0232 696.5957 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 -0.895938 0.473070 0.472610 0.447970 0.446459 0.456434 -0.948818 0.446597 -0.893352 0.473587 0.447743 0.471371 -0.940716 0.449966 -0.951150 0.444834 -0.934479 0.452049 -0.898363 0.467332 0.463059 -0.895227 0.469682 0.467339 -0.914171 0.464619 0.457492 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 8.8959 0.5269 0.5274 0.5520 0.5535 0.5436 8.9488 0.5534 8.8934 0.5264 0.5523 0.5286 8.9407 0.5500 8.9511 0.5552 8.9345 0.5480 8.8984 0.5327 0.5369 8.8952 0.5303 0.5327 8.9142 0.5354 0.5425 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 -0.8959 0.4731 0.4726 0.4480 0.4465 0.4564 -0.9488 0.4466 -0.8934 0.4736 0.4477 0.4714 -0.9407 0.4500 -0.9511 0.4448 -0.9345 0.4520 -0.8984 0.4673 0.4631 -0.8952 0.4697 0.4673 -0.9142 0.4646 0.4575 1.6986 0.8021 0.7614 0.8206 0.8298 0.8149 1.5856 0.8213 1.6923 0.7962 0.8278 0.7633 1.6013 0.8180 1.5830 0.8320 1.6149 0.8159 1.6830 0.7667 0.8124 1.6822 0.7653 0.8018 1.6267 0.8068 0.7746 1.6986 0.8021 0.7614 0.8206 0.8298 0.8149 1.5856 0.8213 1.6923 0.7962 0.8278 0.7633 1.6013 0.8180 1.5830 0.8320 1.6149 0.8159 1.6830 0.7667 0.8124 1.6822 0.7653 0.8018 1.6267 0.8068 0.7746 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.6168 0.7598 0.1459 0.1343 0.1834 0.1144 0.7046 0.6720 0.1594 0.6843 0.1322 0.7042 0.6783 0.1586 0.1169 0.6468 0.7617 0.1349 0.1509 0.7056 0.1771 0.1125 0.6740 0.7025 0.1133 0.7653 0.6307 0.7630 0.6617 0.6713 0.7764 0 1 0 2 0 9 0 25 1 16 3 8 3 14 4 12 4 14 5 16 5 18 6 7 6 10 6 15 7 18 8 9 8 11 8 23 10 24 12 13 12 20 13 21 14 15 16 17 17 21 18 19 18 20 21 22 21 23 24 25 24 26 -0.010686970 -686.524654179043 -0.26802 0.12382 -0.14420 1.39921 0.17760 1.57681 -3.24606 -0.62434 -3.87040 4.18177 10.62920 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:1.271,1.522,-1.2945;1.4112,.5533,-1.4622;1.6459,1.9788,-2.0552;-1.7704,.9387,.6391;-1.8591,-1.1618,.9543;1.3851,-1.4515,-.7673;.6621,.398,2.5639;.871,-.4316,2.1004;-1.4412,1.4073,-1.1462;-.4748,1.5679,-1.2257;1.1947,1.0759,2.098;-1.8695,2.16,-1.5667;-1.6947,-2.0473,.5626;-1.7009,-1.8787,-.3955;-1.8887,.5433,1.5202;-.9921,.5574,1.9194;1.4268,-1.1187,-1.6863;.5133,-1.2248,-2.0055;.9777,-1.9229,.9443;1.3195,-2.7629,1.2659;.0052,-2.056,.8294;-1.3824,-1.1659,-2.125;-1.9075,-1.3191,-2.9161;-1.5117,-.2236,-1.8933;2.1651,2.2621,1.1814;1.8975,2.0216,.27;1.7122,3.0935,1.3523; 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 613.2179308001 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 3.256e-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 0.018 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:1.271,1.522,-1.2945;1.4112,.5533,-1.4622;1.6459,1.9788,-2.0552;-1.7704,.9387,.6391;-1.8591,-1.1618,.9543;1.3851,-1.4515,-.7673;.6621,.398,2.5639;.871,-.4316,2.1004;-1.4412,1.4073,-1.1462;-.4748,1.5679,-1.2257;1.1947,1.0759,2.098;-1.8695,2.16,-1.5667;-1.6947,-2.0473,.5626;-1.7009,-1.8787,-.3955;-1.8887,.5433,1.5202;-.9921,.5574,1.9194;1.4268,-1.1187,-1.6863;.5133,-1.2248,-2.0055;.9777,-1.9229,.9443;1.3195,-2.7629,1.2659;.0052,-2.056,.8294;-1.3824,-1.1659,-2.125;-1.9075,-1.3191,-2.9161;-1.5117,-.2236,-1.8933;2.1651,2.2621,1.1814;1.8975,2.0216,.27;1.7122,3.0935,1.3523; 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 1950 GEPOL Volume 1041.9102 GEPOL Surface-area 818.1186 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.3s -686.59701025 613.21793080 -1299.81494105 -2168.70174303 868.88680198 -0.07891925 -1368.85519387 682.25818362 2.00635951 45.000014397710 45.000014397710 90.000028795419 -45.097861722341 -4.024041789214 -49.121903511555 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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48.3885 48.4421 48.4962 48.5323 48.5989 48.6520 48.7310 48.7772 48.8329 48.9311 48.9999 49.0576 49.2068 49.3173 49.4261 49.5727 49.8671 50.3454 51.7107 51.9174 52.8074 53.1590 53.2473 53.4990 53.9473 54.8355 55.0739 55.5683 56.0518 67.8555 68.6839 68.9719 69.1099 69.5084 69.9108 69.9910 70.3309 71.3434 73.2623 73.8832 74.2261 74.4204 74.6136 74.7927 75.0931 75.2957 75.5626 686.2710 688.7996 691.8392 692.8899 693.6057 694.7884 695.3801 696.0275 696.5951 -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 -0.895775 0.473022 0.472584 0.447963 0.446460 0.456435 -0.948779 0.446589 -0.893244 0.473522 0.447730 0.471357 -0.940730 0.449989 -0.951182 0.444838 -0.934488 0.452055 -0.898389 0.467332 0.463082 -0.895326 0.469687 0.467361 -0.914148 0.464564 0.457491 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 8.8958 0.5270 0.5274 0.5520 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