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:2.4679,-1.3459,-.8251;3.2239,-1.7338,-1.2749;2.3854,-1.8211,.0348;-.5307,-1.4938,.3425;-.6452,1.311,-3.0536;-2.5618,.656,1.758;.4063,1.2121,1.6605;1.0063,1.335,2.4018;1.7493,1.3546,-.6377;2.0969,.4453,-.7078;.9502,1.3056,.8364;.9702,1.3567,-1.227;-.5959,1.0963,-2.117;-1.4179,1.4673,-1.7067;-.4957,-1.434,1.3206;-.1976,-.5203,1.4913;-2.3092,1.5816,1.6622;-1.3307,1.5563,1.6923;-.2987,-1.5834,-1.4564;-.4745,-.6631,-1.7344;.6708,-1.6182,-1.3876;1.9443,-2.6039,1.5139;1.8255,-3.524,1.2584;1.0301,-2.2329,1.5313;-2.8149,2.0156,-.9596;-3.4738,1.3532,-1.1897;-2.6516,1.878,.0032; 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 601.2149054213 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 0.011 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 0.023 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:2.4679,-1.3459,-.8251;3.2239,-1.7338,-1.2749;2.3854,-1.8211,.0348;-.5307,-1.4938,.3425;-.6452,1.311,-3.0536;-2.5618,.656,1.758;.4063,1.2121,1.6605;1.0063,1.335,2.4018;1.7493,1.3546,-.6377;2.0969,.4453,-.7078;.9502,1.3056,.8364;.9702,1.3567,-1.227;-.5959,1.0963,-2.117;-1.4179,1.4673,-1.7067;-.4957,-1.434,1.3206;-.1976,-.5203,1.4913;-2.3092,1.5816,1.6622;-1.3307,1.5563,1.6923;-.2987,-1.5834,-1.4564;-.4745,-.6631,-1.7344;.6708,-1.6182,-1.3876;1.9443,-2.6039,1.5139;1.8255,-3.524,1.2584;1.0301,-2.2329,1.5313;-2.8149,2.0156,-.9596;-3.4738,1.3532,-1.1897;-2.6516,1.878,.0032; 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 1944 GEPOL Volume 1042.9004 GEPOL Surface-area 828.4199 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.3s -686.59158601 601.21490542 -1287.80649143 -2144.68722495 856.88073352 -0.07096976 -1368.86739275 682.27580674 2.00632556 45.000014787028 45.000014787028 90.000029574056 -45.101212940480 -4.023282067606 -49.124495008086 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 -530.2470 -530.2446 -530.2301 -530.1646 -530.0929 -530.0539 -529.9014 -529.8068 -529.7588 -30.5446 -30.3639 -30.2652 -30.1315 -29.9688 -29.7981 -29.6936 -29.5559 -29.3760 -16.2027 -16.1412 -16.0480 -15.9352 -15.8850 -15.8091 -15.7384 -15.6503 -15.4841 -13.5481 -13.2282 -12.7499 -12.3759 -12.3299 -12.0706 -11.9352 -11.7121 -11.2714 -10.1865 -10.1608 -10.1366 -10.0535 -9.9714 -9.9486 -9.8575 -9.7740 -9.6762 2.8279 3.8942 4.2610 4.6969 5.1071 5.4654 6.0774 6.6294 7.2988 7.7205 8.2358 8.6003 9.1586 9.2670 9.4699 9.6256 9.8525 10.1553 22.0139 22.4224 22.6821 23.2483 23.5853 23.9519 24.0442 24.4376 24.6842 24.8701 24.9808 25.4180 25.9741 26.0780 26.5143 26.7572 27.1334 27.2984 27.6877 27.8317 28.2315 28.4834 29.0746 29.6843 30.1157 30.3372 30.4923 31.1722 31.6514 31.8568 32.2420 32.5938 32.7886 32.9904 33.0988 33.6179 33.8518 34.2416 34.5512 35.6329 36.4591 37.5971 37.9582 39.5678 40.1773 46.7752 47.3991 47.5864 48.2060 48.2840 48.3192 48.3799 48.4335 48.4909 48.5845 48.6527 48.6559 48.6995 48.7399 48.7611 48.8552 48.9041 48.9690 49.0086 49.1138 49.3043 49.3451 49.3599 49.5587 50.3005 50.8564 51.0675 52.8782 53.1228 53.5995 53.7687 54.2155 54.3864 54.6879 54.9804 56.2796 67.4918 68.3391 68.7887 69.2235 69.4519 69.6595 69.9198 70.3913 71.1151 73.8058 74.0090 74.4791 74.6924 74.9412 75.1736 75.3930 75.9625 76.4535 687.3386 688.8626 689.7519 692.8905 694.2741 694.9893 695.5408 695.9332 696.6871 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 -0.901036 0.467531 0.464162 0.443493 0.467406 0.456968 -0.906352 0.468580 -0.941611 0.456046 0.469044 0.458250 -0.902401 0.472250 -0.947124 0.452213 -0.909125 0.469068 -0.943877 0.452533 0.445527 -0.915316 0.458340 0.456702 -0.914970 0.459843 0.463855 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 8.9010 0.5325 0.5358 0.5565 0.5326 0.5430 8.9064 0.5314 8.9416 0.5440 0.5310 0.5417 8.9024 0.5277 8.9471 0.5478 8.9091 0.5309 8.9439 0.5475 0.5545 8.9153 0.5417 0.5433 8.9150 0.5402 0.5361 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 -0.9010 0.4675 0.4642 0.4435 0.4674 0.4570 -0.9064 0.4686 -0.9416 0.4560 0.4690 0.4583 -0.9024 0.4723 -0.9471 0.4522 -0.9091 0.4691 -0.9439 0.4525 0.4455 -0.9153 0.4583 0.4567 -0.9150 0.4598 0.4639 1.6754 0.7668 0.8103 0.8328 0.7660 0.7795 1.6736 0.7655 1.6086 0.8150 0.8083 0.8116 1.6822 0.8033 1.5948 0.8194 1.6397 0.8023 1.5933 0.8197 0.8223 1.6260 0.7744 0.8193 1.6312 0.7728 0.8114 1.6754 0.7668 0.8103 0.8328 0.7660 0.7795 1.6736 0.7655 1.6086 0.8150 0.8083 0.8116 1.6822 0.8033 1.5948 0.8194 1.6397 0.8023 1.5933 0.8197 0.8223 1.6260 0.7744 0.8193 1.6312 0.7728 0.8114 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.7644 0.6399 0.1224 0.1131 0.1674 0.6798 0.1532 0.7642 0.7701 0.7631 0.6193 0.1252 0.1263 0.6907 0.1857 0.6872 0.1236 0.6243 0.1305 0.1768 0.6878 0.1685 0.6735 0.1628 0.6885 0.7075 0.7753 0.6514 0.7733 0.6496 0 1 0 2 0 9 0 20 2 21 3 14 3 18 4 12 5 16 6 7 6 10 6 15 6 17 8 9 8 10 8 11 11 12 12 13 12 19 13 24 14 15 14 23 16 17 16 26 18 19 18 20 21 22 21 23 24 25 24 26 -0.010427723 -686.522143337781 0.63970 0.00573 0.64543 -1.27262 0.25009 -1.02252 -1.04437 -0.01928 -1.06365 1.61043 4.09338 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:2.4702,-1.345,-.825;3.2248,-1.7343,-1.2764;2.3872,-1.8214,.0341;-.5299,-1.494,.3417;-.6447,1.3107,-3.0528;-2.5666,.6622,1.7614;.406,1.2076,1.6608;1.0061,1.3369,2.4013;1.7486,1.3546,-.6377;2.0983,.4461,-.7082;.9472,1.3096,.8357;.9694,1.355,-1.2272;-.5967,1.0943,-2.1166;-1.4176,1.4674,-1.7061;-.4968,-1.4363,1.32;-.2002,-.5225,1.4928;-2.3079,1.5845,1.6615;-1.3304,1.5529,1.6933;-.2975,-1.5859,-1.4583;-.4758,-.6654,-1.7339;.6721,-1.617,-1.3863;1.9452,-2.6037,1.514;1.8287,-3.524,1.2583;1.0301,-2.235,1.5308;-2.8143,2.0174,-.9599;-3.475,1.3569,-1.1906;-2.6517,1.8787,.0028; 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 601.1480316486 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 0.008 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:2.4702,-1.345,-.825;3.2248,-1.7343,-1.2764;2.3872,-1.8214,.0341;-.5299,-1.494,.3417;-.6447,1.3107,-3.0528;-2.5666,.6622,1.7614;.406,1.2076,1.6608;1.0061,1.3369,2.4013;1.7486,1.3546,-.6377;2.0983,.4461,-.7082;.9472,1.3096,.8357;.9694,1.355,-1.2272;-.5967,1.0943,-2.1166;-1.4176,1.4674,-1.7061;-.4968,-1.4363,1.32;-.2002,-.5225,1.4928;-2.3079,1.5845,1.6615;-1.3304,1.5529,1.6933;-.2975,-1.5859,-1.4583;-.4758,-.6654,-1.7339;.6721,-1.617,-1.3863;1.9452,-2.6037,1.514;1.8287,-3.524,1.2583;1.0301,-2.235,1.5308;-2.8143,2.0174,-.9599;-3.475,1.3569,-1.1906;-2.6517,1.8787,.0028; 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 1946 GEPOL Volume 1042.8201 GEPOL Surface-area 828.3694 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.3s) Overall time for CPCM initialization 0.4s -686.59155843 601.14803165 -1287.73959008 -2144.56116645 856.82157637 -0.07097422 -1368.86943898 682.27788055 2.00632246 45.000017069609 45.000017069609 90.000034139219 -45.101452710173 -4.023277958967 -49.124730669139 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 -530.2453 -530.2446 -530.2273 -530.1791 -530.0948 -530.0524 -529.9001 -529.8003 -529.7547 -30.5463 -30.3650 -30.2666 -30.1353 -29.9674 -29.7992 -29.6974 -29.5537 -29.3742 -16.2006 -16.1401 -16.0473 -15.9493 -15.8873 -15.8063 -15.7367 -15.6490 -15.4818 -13.5477 -13.2303 -12.7498 -12.3741 -12.3318 -12.0702 -11.9333 -11.7152 -11.2706 -10.1860 -10.1607 -10.1372 -10.0602 -9.9712 -9.9507 -9.8546 -9.7716 -9.6751 2.8289 3.8936 4.2619 4.6970 5.1059 5.4665 6.0748 6.6281 7.3019 7.7241 8.2377 8.6015 9.1560 9.2668 9.4790 9.6240 9.8470 10.1586 22.0135 22.4244 22.6890 23.2474 23.5912 23.9465 24.0437 24.4382 24.6841 24.8752 24.9783 25.4204 25.9754 26.0835 26.5192 26.7602 27.1359 27.3016 27.6843 27.8269 28.2295 28.4802 29.0715 29.6841 30.1052 30.3318 30.4903 31.1703 31.6464 31.8569 32.2387 32.5941 32.7849 32.9920 33.0994 33.6187 33.8411 34.2412 34.5466 35.6331 36.4416 37.5913 37.9478 39.5795 40.1774 46.7675 47.3953 47.5854 48.2025 48.2829 48.3175 48.3807 48.4322 48.4916 48.5854 48.6507 48.6562 48.6913 48.7432 48.7594 48.8554 48.9018 48.9677 49.0069 49.1120 49.3045 49.3415 49.3594 49.5627 50.2989 50.8578 51.0708 52.8823 53.1218 53.6040 53.7719 54.2114 54.3969 54.6965 54.9912 56.2891 67.5331 68.3394 68.7913 69.2242 69.4618 69.6491 69.9163 70.3913 71.1126 73.8069 74.0062 74.4710 74.6946 74.9453 75.1502 75.4063 75.9866 76.4563 687.3350 688.8617 689.7559 692.9031 694.2683 694.9889 695.5384 695.9291 696.6862 -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 -0.900992 0.467557 0.464172 0.443406 0.467408 0.457006 -0.906204 0.468627 -0.941651 0.455997 0.469034 0.458267 -0.902413 0.472268 -0.947224 0.452238 -0.909269 0.469156 -0.943894 0.452508 0.445494 -0.915281 0.458330 0.456692 -0.914998 0.459829 0.463936 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 8.9010 0.5324 0.5358 0.5566 0.5326 0.5430 8.9062 0.5314 8.9417 0.5440 0.5310 0.5417 8.9024 0.5277 8.9472 0.5478 8.9093 0.5308 8.9439 0.5475 0.5545 8.9153 0.5417 0.5433 8.9150 0.5402 0.5361 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 -0.9010 0.4676 0.4642 0.4434 0.4674 0.4570 -0.9062 0.4686 -0.9417 0.4560 0.4690 0.4583 -0.9024 0.4723 -0.9472 0.4522 -0.9093 0.4692 -0.9439 0.4525 0.4455 -0.9153 0.4583 0.4567 -0.9150 0.4598 0.4639 1.6754 0.7668 0.8102 0.8329 0.7660 0.7793 1.6739 0.7655 1.6085 0.8151 0.8083 0.8116 1.6822 0.8033 1.5946 0.8194 1.6395 0.8023 1.5932 0.8197 0.8224 1.6261 0.7744 0.8193 1.6312 0.7728 0.8113 1.6754 0.7668 0.8102 0.8329 0.7660 0.7793 1.6739 0.7655 1.6085 0.8151 0.8083 0.8116 1.6822 0.8033 1.5946 0.8194 1.6395 0.8023 1.5932 0.8197 0.8224 1.6261 0.7744 0.8193 1.6312 0.7728 0.8113 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.7643 0.6400 0.1223 0.1132 0.1673 0.6799 0.1531 0.7642 0.7702 0.7630 0.6195 0.1252 0.1264 0.6908 0.1856 0.6871 0.1237 0.6243 0.1304 0.1768 0.6878 0.1683 0.6734 0.1626 0.6886 0.7075 0.7753 0.6516 0.7733 0.6496 0 1 0 2 0 9 0 20 2 21 3 14 3 18 4 12 5 16 6 7 6 10 6 15 6 17 8 9 8 10 8 11 11 12 12 13 12 19 13 24 14 15 14 23 16 17 16 26 18 19 18 20 21 22 21 23 24 25 24 26 -0.010423426 -686.522143474530 0.63151 0.00601 0.63752 -1.25865 0.25164 -1.00700 -1.03782 -0.01833 -1.05614 1.59246 4.04771 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:2.4702,-1.345,-.825;3.2248,-1.7343,-1.2764;2.3872,-1.8214,.0341;-.5299,-1.494,.3417;-.6447,1.3107,-3.0528;-2.5666,.6622,1.7614;.406,1.2076,1.6608;1.0061,1.3369,2.4013;1.7486,1.3546,-.6377;2.0983,.4461,-.7082;.9472,1.3096,.8357;.9694,1.355,-1.2272;-.5967,1.0943,-2.1166;-1.4176,1.4674,-1.7061;-.4968,-1.4363,1.32;-.2002,-.5225,1.4928;-2.3079,1.5845,1.6615;-1.3304,1.5529,1.6933;-.2975,-1.5859,-1.4583;-.4758,-.6654,-1.7339;.6721,-1.617,-1.3863;1.9452,-2.6037,1.514;1.8287,-3.524,1.2583;1.0301,-2.235,1.5308;-2.8143,2.0174,-.9599;-3.475,1.3569,-1.1906;-2.6517,1.8787,.0028; 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 601.1480316486 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 0.016 sec Total time needed 0.026 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:2.4702,-1.345,-.825;3.2248,-1.7343,-1.2764;2.3872,-1.8214,.0341;-.5299,-1.494,.3417;-.6447,1.3107,-3.0528;-2.5666,.6622,1.7614;.406,1.2076,1.6608;1.0061,1.3369,2.4013;1.7486,1.3546,-.6377;2.0983,.4461,-.7082;.9472,1.3096,.8357;.9694,1.355,-1.2272;-.5967,1.0943,-2.1166;-1.4176,1.4674,-1.7061;-.4968,-1.4363,1.32;-.2002,-.5225,1.4928;-2.3079,1.5845,1.6615;-1.3304,1.5529,1.6933;-.2975,-1.5859,-1.4583;-.4758,-.6654,-1.7339;.6721,-1.617,-1.3863;1.9452,-2.6037,1.514;1.8287,-3.524,1.2583;1.0301,-2.235,1.5308;-2.8143,2.0174,-.9599;-3.475,1.3569,-1.1906;-2.6517,1.8787,.0028; 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 1946 GEPOL Volume 1042.8201 GEPOL Surface-area 828.3694 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.3s) Overall time for CPCM initialization 0.4s -686.59155251 601.14803165 -1287.73958416 -2144.56087503 856.82129087 -0.07097978 -1368.86915735 682.27760484 2.00632286 45.000017047827 45.000017047827 90.000034095653 -45.101522333001 -4.023280855876 -49.124803188877 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 -530.2499 -530.2427 -530.2317 -530.1494 -530.0938 -530.0539 -529.9014 -529.8069 -529.7621 -30.5452 -30.3643 -30.2659 -30.1327 -29.9684 -29.7991 -29.6954 -29.5546 -29.3762 -16.2015 -16.1407 -16.0476 -15.9417 -15.8866 -15.8068 -15.7372 -15.6501 -15.4834 -13.5482 -13.2283 -12.7499 -12.3737 -12.3318 -12.0716 -11.9336 -11.7124 -11.2702 -10.1871 -10.1625 -10.1375 -10.0532 -9.9720 -9.9480 -9.8553 -9.7737 -9.6772 2.8291 3.8940 4.2624 4.6975 5.1058 5.4679 6.0750 6.6277 7.3011 7.7258 8.2377 8.6018 9.1555 9.2665 9.4786 9.6234 9.8472 10.1592 22.0142 22.4247 22.6891 23.2471 23.5921 23.9466 24.0434 24.4381 24.6835 24.8759 24.9798 25.4200 25.9769 26.0832 26.5213 26.7599 27.1356 27.3013 27.6849 27.8276 28.2293 28.4798 29.0703 29.6849 30.1049 30.3327 30.4906 31.1708 31.6458 31.8574 32.2385 32.5954 32.7845 32.9939 33.1000 33.6184 33.8420 34.2420 34.5461 35.6338 36.4425 37.5911 37.9471 39.5783 40.1775 46.7673 47.3979 47.5860 48.2058 48.2826 48.3189 48.3796 48.4317 48.4915 48.5843 48.6515 48.6555 48.6972 48.7425 48.7608 48.8552 48.9012 48.9677 49.0055 49.1116 49.3043 49.3438 49.3586 49.5615 50.2978 50.8577 51.0724 52.8824 53.1211 53.6054 53.7721 54.2107 54.3968 54.6964 54.9908 56.2880 67.5383 68.3387 68.7919 69.2239 69.4621 69.6483 69.9160 70.3906 71.1116 73.8078 74.0082 74.4701 74.6941 74.9450 75.1493 75.4064 75.9881 76.4566 687.3347 688.8673 689.7547 692.9064 694.2661 694.9954 695.5367 695.9289 696.6822 -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 -0.901002 0.467578 0.464178 0.443339 0.467400 0.456980 -0.906240 0.468646 -0.941671 0.456002 0.469070 0.458254 -0.902391 0.472263 -0.947242 0.452317 -0.909111 0.469052 -0.943893 0.452539 0.445450 -0.915257 0.458342 0.456657 -0.915011 0.459832 0.463919 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 8.9010 0.5324 0.5358 0.5567 0.5326 0.5430 8.9062 0.5314 8.9417 0.5440 0.5309 0.5417 8.9024 0.5277 8.9472 0.5477 8.9091 0.5309 8.9439 0.5475 0.5545 8.9153 0.5417 0.5433 8.9150 0.5402 0.5361 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 -0.9010 0.4676 0.4642 0.4433 0.4674 0.4570 -0.9062 0.4686 -0.9417 0.4560 0.4691 0.4583 -0.9024 0.4723 -0.9472 0.4523 -0.9091 0.4691 -0.9439 0.4525 0.4455 -0.9153 0.4583 0.4567 -0.9150 0.4598 0.4639 1.6754 0.7667 0.8102 0.8329 0.7660 0.7793 1.6739 0.7655 1.6085 0.8151 0.8082 0.8116 1.6822 0.8033 1.5945 0.8193 1.6396 0.8024 1.5932 0.8197 0.8224 1.6261 0.7744 0.8194 1.6311 0.7728 0.8113 1.6754 0.7667 0.8102 0.8329 0.7660 0.7793 1.6739 0.7655 1.6085 0.8151 0.8082 0.8116 1.6822 0.8033 1.5945 0.8193 1.6396 0.8024 1.5932 0.8197 0.8224 1.6261 0.7744 0.8194 1.6311 0.7728 0.8113 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.7643 0.6400 0.1223 0.1132 0.1673 0.6800 0.1531 0.7642 0.7703 0.7630 0.6195 0.1252 0.1265 0.6909 0.1855 0.6871 0.1237 0.6243 0.1304 0.1768 0.6878 0.1683 0.6734 0.1627 0.6886 0.7075 0.7753 0.6517 0.7733 0.6496 0 1 0 2 0 9 0 20 2 21 3 14 3 18 4 12 5 16 6 7 6 10 6 15 6 17 8 9 8 10 8 11 11 12 12 13 12 19 13 24 14 15 14 23 16 17 16 26 18 19 18 20 21 22 21 23 24 25 24 26 -0.010423426 -686.522137554820 0.63151 0.00619 0.63770 -1.25865 0.25129 -1.00735 -1.03782 -0.01831 -1.05612 1.59274 4.04842