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 O H H H O H O H H H O H O H H O H H O H H 1 2 2 2 1 2 1 2 2 2 1 2 1 2 2 1 2 2 1 2 2 111.99579999999999 AuxInfo=1/0/N:1;11;5;7;13;16;19/rA:21nOHHHOHOHHHOHOHHOHHOHH/rB:s1;s1;;;s5;;s7;s5;s7;s4;s11;;s13;s13;;s16;s16;;s19;s19;/rC:.0805,.5169,-1.7735;.7044,.758,-1.0647;.2308,-.4419,-1.9231;.8051,1.9136,.8071;-.9922,-1.2434,1.688;-1.368,-.5817,1.0715;-1.9509,.6934,-.0349;-1.2854,.607,-.7623;-.697,-.7256,2.4446;-2.8142,.607,-.4504;1.5033,1.2546,.614;1.2007,.4613,1.0685;.5185,-2.1738,-2.0786;.7751,-2.3084,-1.1383;1.3444,-2.2382,-2.5671;1.195,-2.3803,.5443;1.9091,-1.737,.619;.4196,-1.9495,.9759;-.6612,2.9685,1.0133;-1.2614,2.2795,.6751;-.5685,3.5836,.2788; 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 497 RIJ-ON(X) (HFX calculated with O(N)) on functions 497 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 70 Dim 133 ENuc 385.5831621713 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 3.349e-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 0.005 sec Total time needed 0.013 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" 111.99579999999999 AuxInfo=1/0/N:1;11;5;7;13;16;19/rA:21nOHHHOHOHHHOHOHHOHHOHH/rB:s1;s1;;;s5;;s7;s5;s7;s4;s11;;s13;s13;;s16;s16;;s19;s19;/rC:.0805,.5169,-1.7735;.7044,.758,-1.0647;.2308,-.4419,-1.9231;.8051,1.9136,.8071;-.9922,-1.2434,1.688;-1.368,-.5817,1.0715;-1.9509,.6934,-.0349;-1.2854,.607,-.7623;-.697,-.7256,2.4446;-2.8142,.607,-.4504;1.5033,1.2546,.614;1.2007,.4613,1.0685;.5185,-2.1738,-2.0786;.7751,-2.3084,-1.1383;1.3444,-2.2382,-2.5671;1.195,-2.3803,.5443;1.9091,-1.737,.619;.4196,-1.9495,.9759;-.6612,2.9685,1.0133;-1.2614,2.2795,.6751;-.5685,3.5836,.2788; 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 1558 GEPOL Volume 830.9592 GEPOL Surface-area 688.9707 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.2s -534.00505037 385.58316217 -919.58821254 -1503.35640782 583.76819528 -0.07276003 -1064.66681937 530.66176900 2.00630021 35.000054539309 35.000054539309 70.000109078618 -35.076446247279 -3.123194581661 -38.199640828940 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 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 -530.3085 -530.1642 -530.1633 -530.0599 -530.0055 -529.9902 -529.8209 -30.5116 -30.2597 -30.1227 -30.0490 -29.8550 -29.6621 -29.4544 -16.2981 -15.9244 -15.8980 -15.8268 -15.7662 -15.7183 -15.5724 -13.0433 -12.8175 -12.5891 -12.2759 -12.1288 -11.9425 -11.6891 -10.2051 -10.0683 -10.0396 -9.9803 -9.9286 -9.8362 -9.7612 2.5503 4.0828 4.5055 4.8519 5.4328 6.1525 6.9084 7.8495 7.9366 8.5117 8.7927 9.1070 9.6754 9.9106 22.4616 22.6188 23.0465 23.5880 23.7265 24.0414 24.8703 25.2396 25.4410 25.6440 26.2652 26.5178 26.7853 27.2675 27.5153 27.7577 27.8679 28.5847 29.0861 29.3254 30.4390 30.7387 31.2542 31.8581 31.9699 32.4545 33.1409 33.1723 33.5999 34.1453 34.3519 36.2003 36.9888 37.9624 39.4091 46.7613 47.3790 48.1037 48.1747 48.2369 48.3736 48.4144 48.5587 48.6046 48.6843 48.7318 48.7766 48.8400 48.9294 49.0001 49.0279 49.3553 49.4037 49.4358 49.6890 50.2538 51.6226 52.1907 53.2430 53.9921 54.6383 54.9114 55.5971 67.4709 67.7737 67.9681 68.9375 69.3921 69.8695 70.3227 73.2145 73.9914 74.1972 74.5353 74.7420 75.1683 75.4564 687.1154 688.5596 690.8772 693.3115 694.6785 695.6692 696.4352 -0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 O H H H O H O H H H O H O H H O H H O H H -0.943853 0.441142 0.451292 0.450243 -0.908215 0.462732 -0.900417 0.466213 0.462077 0.469570 -0.917642 0.447133 -0.917093 0.458291 0.456757 -0.918156 0.460776 0.464386 -0.904097 0.458099 0.460765 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 O H H H O H O H H H O H O H H O H H O H H 8.9439 0.5589 0.5487 0.5498 8.9082 0.5373 8.9004 0.5338 0.5379 0.5304 8.9176 0.5529 8.9171 0.5417 0.5432 8.9182 0.5392 0.5356 8.9041 0.5419 0.5392 8.0000 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 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 -0.9439 0.4411 0.4513 0.4502 -0.9082 0.4627 -0.9004 0.4662 0.4621 0.4696 -0.9176 0.4471 -0.9171 0.4583 0.4568 -0.9182 0.4608 0.4644 -0.9041 0.4581 0.4608 1.5947 0.8285 0.8264 0.8241 1.6399 0.8113 1.6841 0.8085 0.7710 0.7653 1.6093 0.7967 1.6222 0.8173 0.7758 1.6258 0.7742 0.8103 1.6373 0.8111 0.7722 1.5947 0.8285 0.8264 0.8241 1.6399 0.8113 1.6841 0.8085 0.7710 0.7653 1.6093 0.7967 1.6222 0.8173 0.7758 1.6258 0.7742 0.8103 1.6373 0.8111 0.7722 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.7008 0.6677 0.1792 0.1277 0.1585 0.6812 0.1449 0.6697 0.7711 0.1541 0.1396 0.6250 0.7627 0.1187 0.7658 0.6565 0.7769 0.1593 0.7693 0.6547 0.6912 0.7740 0 1 0 2 0 7 1 10 2 12 3 10 3 18 4 5 4 8 4 17 5 6 6 7 6 9 6 19 10 11 12 13 12 14 13 15 15 16 15 17 18 19 18 20 -0.007465195 -533.957403706762 0.00713 -0.19911 -0.19198 0.79535 0.01836 0.81371 0.07439 0.14574 0.22013 0.86454 2.19750 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 O H H H O H O H H H O H O H H O H H O H H 1 2 2 2 1 2 1 2 2 2 1 2 1 2 2 1 2 2 1 2 2 111.99579999999999 AuxInfo=1/0/N:1;11;5;7;13;16;19/rA:21nOHHHOHOHHHOHOHHOHHOHH/rB:s1;s1;;;s5;;s7;s5;s7;s4;s11;;s13;s13;;s16;s16;;s19;s19;/rC:.0797,.5179,-1.7738;.7062,.7607,-1.0681;.2312,-.4406,-1.9234;.8065,1.9178,.8061;-.9929,-1.2396,1.6905;-1.3768,-.5822,1.0741;-1.948,.6922,-.034;-1.2824,.6074,-.7622;-.6822,-.7165,2.4365;-2.8119,.6066,-.4493;1.5038,1.2603,.6075;1.2056,.4673,1.0643;.5217,-2.1701,-2.0776;.7777,-2.3074,-1.1372;1.3486,-2.2335,-2.565;1.1846,-2.3898,.5468;1.9049,-1.7563,.6246;.4145,-1.9482,.9736;-.6646,2.9641,1.0155;-1.263,2.2731,.6771;-.5754,3.5802,.2814; 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 497 RIJ-ON(X) (HFX calculated with O(N)) on functions 497 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 70 Dim 133 ENuc 385.6889000765 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 3.340e-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 0.005 sec Total time needed 0.010 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" 111.99579999999999 AuxInfo=1/0/N:1;11;5;7;13;16;19/rA:21nOHHHOHOHHHOHOHHOHHOHH/rB:s1;s1;;;s5;;s7;s5;s7;s4;s11;;s13;s13;;s16;s16;;s19;s19;/rC:.0797,.5179,-1.7738;.7062,.7607,-1.0681;.2312,-.4406,-1.9234;.8065,1.9178,.8061;-.9929,-1.2396,1.6905;-1.3768,-.5822,1.0741;-1.948,.6922,-.034;-1.2824,.6074,-.7622;-.6822,-.7165,2.4365;-2.8119,.6066,-.4493;1.5038,1.2603,.6075;1.2056,.4673,1.0643;.5217,-2.1701,-2.0776;.7777,-2.3074,-1.1372;1.3486,-2.2335,-2.565;1.1846,-2.3898,.5468;1.9049,-1.7563,.6246;.4145,-1.9482,.9736;-.6646,2.9641,1.0155;-1.263,2.2731,.6771;-.5754,3.5802,.2814; 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 1558 GEPOL Volume 830.3473 GEPOL Surface-area 688.4807 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.2s -534.00523852 385.68890008 -919.69413859 -1503.56545108 583.87131249 -0.07287822 -1064.67579693 530.67055841 2.00628390 35.000051796900 35.000051796900 70.000103593800 -35.077551949729 -3.123423447810 -38.200975397539 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 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 -530.3090 -530.1672 -530.1601 -530.0536 -530.0002 -529.9922 -529.8185 -30.5153 -30.2666 -30.1245 -30.0495 -29.8577 -29.6693 -29.4543 -16.2966 -15.9244 -15.9083 -15.8261 -15.7659 -15.7212 -15.5767 -13.0480 -12.8214 -12.5916 -12.2796 -12.1269 -11.9492 -11.6870 -10.2036 -10.0682 -10.0412 -9.9806 -9.9273 -9.8382 -9.7586 2.5532 4.0870 4.5037 4.8617 5.4486 6.1523 6.9115 7.8675 7.9607 8.5198 8.7952 9.1224 9.6989 9.9261 22.4455 22.6132 23.0320 23.5831 23.7345 24.0463 24.8695 25.2361 25.4378 25.6296 26.2553 26.5229 26.7899 27.2661 27.5192 27.7590 27.8783 28.5906 29.0917 29.3138 30.4710 30.7553 31.2645 31.8723 31.9841 32.4709 33.1348 33.1717 33.6012 34.1572 34.3462 36.2062 36.9963 37.9657 39.3875 46.7889 47.3879 48.1086 48.1719 48.2375 48.3706 48.4097 48.5481 48.5949 48.6846 48.7333 48.7759 48.8354 48.9284 48.9976 49.0237 49.3559 49.4030 49.4279 49.6836 50.2473 51.6189 52.1699 53.2359 53.9786 54.6388 54.8990 55.5930 67.5052 67.8100 67.9810 68.9464 69.4356 69.8853 70.3507 73.2550 74.0034 74.2034 74.5826 74.7612 75.2055 75.5013 687.1314 688.5734 690.8955 693.3244 694.6964 695.7125 696.4622 0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 O H H H O H O H H H O H O H H O H H O H H -0.944049 0.441370 0.451460 0.450234 -0.908584 0.462855 -0.900395 0.466397 0.461973 0.469641 -0.917500 0.447341 -0.917125 0.458319 0.456764 -0.918003 0.460707 0.464309 -0.904549 0.458220 0.460615 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 O H H H O H O H H H O H O H H O H H O H H 8.9440 0.5586 0.5485 0.5498 8.9086 0.5371 8.9004 0.5336 0.5380 0.5304 8.9175 0.5527 8.9171 0.5417 0.5432 8.9180 0.5393 0.5357 8.9045 0.5418 0.5394 8.0000 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 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 -0.9440 0.4414 0.4515 0.4502 -0.9086 0.4629 -0.9004 0.4664 0.4620 0.4696 -0.9175 0.4473 -0.9171 0.4583 0.4568 -0.9180 0.4607 0.4643 -0.9045 0.4582 0.4606 1.5947 0.8283 0.8262 0.8242 1.6394 0.8112 1.6847 0.8084 0.7711 0.7652 1.6098 0.7962 1.6222 0.8172 0.7758 1.6259 0.7740 0.8105 1.6368 0.8112 0.7724 1.5947 0.8283 0.8262 0.8242 1.6394 0.8112 1.6847 0.8084 0.7711 0.7652 1.6098 0.7962 1.6222 0.8172 0.7758 1.6259 0.7740 0.8105 1.6368 0.8112 0.7724 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.7005 0.6673 0.1799 0.1279 0.1588 0.6812 0.1449 0.6693 0.7711 0.1544 0.1401 0.6241 0.7626 0.1195 0.7662 0.6562 0.7769 0.1596 0.7697 0.6547 0.6904 0.7741 0 1 0 2 0 7 1 10 2 12 3 10 3 18 4 5 4 8 4 17 5 6 6 7 6 9 6 19 10 11 12 13 12 14 13 15 15 16 15 17 18 19 18 20 -0.007465351 -533.957540211864 0.02902 -0.19744 -0.16842 0.79770 0.01661 0.81432 0.06881 0.14345 0.21226 0.85821 2.18141 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 O H H H O H O H H H O H O H H O H H O H H 1 2 2 2 1 2 1 2 2 2 1 2 1 2 2 1 2 2 1 2 2 111.99579999999999 AuxInfo=1/0/N:1;11;5;7;13;16;19/rA:21nOHHHOHOHHHOHOHHOHHOHH/rB:s1;s1;;;s5;;s7;s5;s7;s4;s11;;s13;s13;;s16;s16;;s19;s19;/rC:.0753,.524,-1.7759;.707,.7756,-1.0781;.235,-.4337,-1.9244;.8084,1.9244,.796;-.9966,-1.2203,1.7008;-1.3914,-.5781,1.0738;-1.9392,.6889,-.032;-1.2721,.6024,-.7611;-.6296,-.6746,2.407;-2.8042,.6076,-.447;1.5126,1.2787,.5849;1.2304,.4794,1.0396;.5345,-2.154,-2.0785;.7711,-2.3068,-1.1339;1.3717,-2.215,-2.5495;1.1515,-2.4196,.5496;1.8816,-1.804,.6486;.3908,-1.9716,.9804;-.6789,2.9464,1.0265;-1.2683,2.2468,.686;-.6019,3.5667,.2946; 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 497 RIJ-ON(X) (HFX calculated with O(N)) on functions 497 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 70 Dim 133 ENuc 385.9517056934 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 3.304e-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 0.019 sec Total time needed 0.024 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" 111.99579999999999 AuxInfo=1/0/N:1;11;5;7;13;16;19/rA:21nOHHHOHOHHHOHOHHOHHOHH/rB:s1;s1;;;s5;;s7;s5;s7;s4;s11;;s13;s13;;s16;s16;;s19;s19;/rC:.0753,.524,-1.7759;.707,.7756,-1.0781;.235,-.4337,-1.9244;.8084,1.9244,.796;-.9966,-1.2203,1.7008;-1.3914,-.5781,1.0738;-1.9392,.6889,-.032;-1.2721,.6024,-.7611;-.6296,-.6746,2.407;-2.8042,.6076,-.447;1.5126,1.2787,.5849;1.2304,.4794,1.0396;.5345,-2.154,-2.0785;.7711,-2.3068,-1.1339;1.3717,-2.215,-2.5495;1.1515,-2.4196,.5496;1.8816,-1.804,.6486;.3908,-1.9716,.9804;-.6789,2.9464,1.0265;-1.2683,2.2468,.686;-.6019,3.5667,.2946; 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 1550 GEPOL Volume 828.5609 GEPOL Surface-area 686.6910 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.2s -534.00560102 385.95170569 -919.95730671 -1504.06593643 584.10862971 -0.07338912 -1064.68068906 530.67508804 2.00627599 35.000040183277 35.000040183277 70.000080366553 -35.078372872174 -3.123920067828 -38.202292940002 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 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 -530.3192 -530.1338 -530.1302 -530.0781 -530.0087 -529.9913 -529.8193 -30.5213 -30.2734 -30.1182 -30.0367 -29.8583 -29.6699 -29.4500 -16.2987 -15.9297 -15.9006 -15.8170 -15.7583 -15.7245 -15.5848 -13.0635 -12.8382 -12.5926 -12.2892 -12.1147 -11.9659 -11.6679 -10.2005 -10.0591 -10.0217 -9.9876 -9.9285 -9.8368 -9.7589 2.5415 4.0905 4.4938 4.8885 5.4785 6.1394 6.9098 7.9276 8.0595 8.5158 8.8329 9.1585 9.7355 9.9541 22.3913 22.5978 23.0048 23.5464 23.7569 24.0620 24.8461 25.2183 25.4206 25.5694 26.2229 26.5259 26.7951 27.2615 27.5180 27.7706 27.8831 28.6161 29.0940 29.2758 30.5714 30.8347 31.2531 31.8882 32.0072 32.5264 33.0932 33.1569 33.6524 34.1638 34.3575 36.2547 37.0978 37.9943 39.3954 46.8428 47.4300 48.1267 48.1723 48.2420 48.3677 48.3970 48.5061 48.5772 48.6993 48.7434 48.7669 48.8285 48.9204 48.9902 49.0182 49.3655 49.4004 49.4285 49.6745 50.2251 51.6241 52.1069 53.2190 53.9146 54.6136 54.8650 55.5690 67.5935 67.8298 68.0050 68.8803 69.5203 69.8778 70.3753 73.3728 74.0256 74.1848 74.6940 74.8969 75.3032 75.6424 687.1690 688.5994 690.9800 693.3788 694.7910 695.7127 696.5500 -0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 O H H H O H O H H H O H O H H O H H O H H -0.944719 0.441882 0.452146 0.449988 -0.909724 0.463260 -0.900501 0.467193 0.461280 0.470094 -0.917103 0.448254 -0.917015 0.458767 0.456745 -0.917882 0.461173 0.463704 -0.906099 0.458689 0.459869 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 O H H H O H O H H H O H O H H O H H O H H 8.9447 0.5581 0.5479 0.5500 8.9097 0.5367 8.9005 0.5328 0.5387 0.5299 8.9171 0.5517 8.9170 0.5412 0.5433 8.9179 0.5388 0.5363 8.9061 0.5413 0.5401 8.0000 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 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 -0.9447 0.4419 0.4521 0.4500 -0.9097 0.4633 -0.9005 0.4672 0.4613 0.4701 -0.9171 0.4483 -0.9170 0.4588 0.4567 -0.9179 0.4612 0.4637 -0.9061 0.4587 0.4599 1.5949 0.8279 0.8257 0.8245 1.6379 0.8110 1.6866 0.8078 0.7718 0.7648 1.6108 0.7948 1.6229 0.8166 0.7757 1.6262 0.7733 0.8115 1.6350 0.8112 0.7730 1.5949 0.8279 0.8257 0.8245 1.6379 0.8110 1.6866 0.8078 0.7718 0.7648 1.6108 0.7948 1.6229 0.8166 0.7757 1.6262 0.7733 0.8115 1.6350 0.8112 0.7730 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.6993 0.6654 0.1827 0.1289 0.1601 0.6813 0.1453 0.6675 0.7712 0.1553 0.1419 0.6202 0.7620 0.1229 0.7667 0.6553 0.7768 0.1600 0.7697 0.6555 0.6871 0.7747 0 1 0 2 0 7 1 10 2 12 3 10 3 18 4 5 4 8 4 17 5 6 6 7 6 9 6 19 10 11 12 13 12 14 13 15 15 16 15 17 18 19 18 20 -0.007471909 -533.957683005641 0.09196 -0.19219 -0.10023 0.77454 0.00710 0.78164 0.06745 0.13231 0.19976 0.81297 2.06639 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 O H H H O H O H H H O H O H H O H H O H H 1 2 2 2 1 2 1 2 2 2 1 2 1 2 2 1 2 2 1 2 2 111.99579999999999 AuxInfo=1/0/N:1;11;5;7;13;16;19/rA:21nOHHHOHOHHHOHOHHOHHOHH/rB:s1;s1;;;s5;;s7;s5;s7;s4;s11;;s13;s13;;s16;s16;;s19;s19;/rC:.0707,.5269,-1.779;.7064,.7873,-1.0874;.2375,-.4307,-1.9248;.8086,1.9227,.7912;-.9972,-1.2053,1.7116;-1.3912,-.5701,1.0761;-1.9359,.6843,-.0331;-1.2688,.6034,-.764;-.6041,-.6479,2.3948;-2.8015,.6085,-.4473;1.5191,1.2873,.5673;1.2531,.4804,1.0201;.5444,-2.1455,-2.0771;.7712,-2.3047,-1.1311;1.3868,-2.2023,-2.5392;1.1301,-2.4377,.5537;1.8689,-1.8329,.6665;.3697,-1.9794,.9752;-.6882,2.9325,1.0354;-1.272,2.2288,.692;-.6196,3.5578,.3068; 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 497 RIJ-ON(X) (HFX calculated with O(N)) on functions 497 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 70 Dim 133 ENuc 386.0606687250 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 3.279e-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 0.005 sec Total time needed 0.010 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" 111.99579999999999 AuxInfo=1/0/N:1;11;5;7;13;16;19/rA:21nOHHHOHOHHHOHOHHOHHOHH/rB:s1;s1;;;s5;;s7;s5;s7;s4;s11;;s13;s13;;s16;s16;;s19;s19;/rC:.0707,.5269,-1.779;.7064,.7873,-1.0874;.2375,-.4307,-1.9248;.8086,1.9227,.7912;-.9972,-1.2053,1.7116;-1.3912,-.5701,1.0761;-1.9359,.6843,-.0331;-1.2688,.6034,-.764;-.6041,-.6479,2.3948;-2.8015,.6085,-.4473;1.5191,1.2873,.5673;1.2531,.4804,1.0201;.5444,-2.1455,-2.0771;.7712,-2.3047,-1.1311;1.3868,-2.2023,-2.5392;1.1301,-2.4377,.5537;1.8689,-1.8329,.6665;.3697,-1.9794,.9752;-.6882,2.9325,1.0354;-1.272,2.2288,.692;-.6196,3.5578,.3068; 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 1547 GEPOL Volume 827.7274 GEPOL Surface-area 685.7162 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.2s -534.00580196 386.06066873 -920.06647069 -1504.27347881 584.20700812 -0.07383068 -1064.67819712 530.67239516 2.00628148 35.000019124495 35.000019124495 70.000038248990 -35.077913068655 -3.124114038588 -38.202027107243 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 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 -530.3206 -530.1427 -530.1272 -530.0787 -530.0210 -529.9930 -529.8184 -30.5249 -30.2687 -30.1161 -30.0311 -29.8554 -29.6627 -29.4430 -16.3035 -15.9180 -15.8945 -15.8106 -15.7573 -15.7213 -15.5852 -13.0791 -12.8391 -12.5919 -12.2913 -12.1116 -11.9712 -11.6616 -10.2010 -10.0563 -10.0162 -9.9855 -9.9286 -9.8375 -9.7562 2.5299 4.0847 4.4919 4.9027 5.4901 6.1232 6.9054 7.9554 8.0961 8.5103 8.8576 9.1760 9.7483 9.9718 22.3684 22.5969 22.9973 23.5250 23.7550 24.0702 24.8297 25.2034 25.4046 25.5385 26.2000 26.5303 26.8162 27.2628 27.5125 27.7785 27.8898 28.6236 29.0924 29.2556 30.6126 30.8615 31.2758 31.8782 32.0090 32.5514 33.0596 33.1436 33.6919 34.1382 34.3826 36.2640 37.1498 38.0030 39.3875 46.8770 47.4381 48.1284 48.1762 48.2484 48.3595 48.3910 48.4953 48.5794 48.7001 48.7472 48.7670 48.8333 48.9174 48.9919 49.0133 49.3607 49.4021 49.4319 49.6702 50.2197 51.6314 52.0868 53.2098 53.8757 54.6102 54.8422 55.5467 67.5971 67.8275 68.0273 68.8836 69.5364 69.8872 70.3897 73.4079 74.0814 74.1353 74.7644 74.9770 75.3390 75.6038 687.1815 688.6104 691.0249 693.3984 694.8432 695.7221 696.5952 -0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 O H H H O H O H H H O H O H H O H H O H H -0.945134 0.442192 0.452433 0.449893 -0.910649 0.463741 -0.900671 0.467720 0.461092 0.470332 -0.916751 0.448838 -0.917024 0.458893 0.456807 -0.917637 0.461199 0.463368 -0.907242 0.459026 0.459574 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 O H H H O H O H H H O H O H H O H H O H H 8.9451 0.5578 0.5476 0.5501 8.9106 0.5363 8.9007 0.5323 0.5389 0.5297 8.9168 0.5512 8.9170 0.5411 0.5432 8.9176 0.5388 0.5366 8.9072 0.5410 0.5404 8.0000 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 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 -0.9451 0.4422 0.4524 0.4499 -0.9106 0.4637 -0.9007 0.4677 0.4611 0.4703 -0.9168 0.4488 -0.9170 0.4589 0.4568 -0.9176 0.4612 0.4634 -0.9072 0.4590 0.4596 1.5949 0.8277 0.8254 0.8245 1.6370 0.8105 1.6873 0.8073 0.7721 0.7646 1.6117 0.7939 1.6231 0.8165 0.7757 1.6265 0.7731 0.8119 1.6335 0.8112 0.7733 1.5949 0.8277 0.8254 0.8245 1.6370 0.8105 1.6873 0.8073 0.7721 0.7646 1.6117 0.7939 1.6231 0.8165 0.7757 1.6265 0.7731 0.8119 1.6335 0.8112 0.7733 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.6985 0.6643 0.1843 0.1296 0.1609 0.6813 0.1452 0.6663 0.7713 0.1560 0.1428 0.6181 0.7617 0.1246 0.7669 0.6547 0.7767 0.1605 0.7699 0.6553 0.6852 0.7749 0 1 0 2 0 7 1 10 2 12 3 10 3 18 4 5 4 8 4 17 5 6 6 7 6 9 6 19 10 11 12 13 12 14 13 15 15 16 15 17 18 19 18 20 -0.007476242 -533.957766829437 0.13219 -0.18920 -0.05700 0.77904 0.00166 0.78069 0.05922 0.12777 0.18699 0.80479 2.04562 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 O H H H O H O H H H O H O H H O H H O H H 1 2 2 2 1 2 1 2 2 2 1 2 1 2 2 1 2 2 1 2 2 111.99579999999999 AuxInfo=1/0/N:1;11;5;7;13;16;19/rA:21nOHHHOHOHHHOHOHHOHHOHH/rB:s1;s1;;;s5;;s7;s5;s7;s4;s11;;s13;s13;;s16;s16;;s19;s19;/rC:.0661,.5314,-1.7856;.7034,.7975,-1.0973;.2369,-.4265,-1.9281;.8115,1.9173,.7823;-.9934,-1.187,1.7204;-1.3857,-.5545,1.0812;-1.9344,.6811,-.0382;-1.2679,.5991,-.7703;-.5922,-.6269,2.3905;-2.801,.6099,-.4506;1.5271,1.291,.5479;1.2754,.4769,.9971;.5551,-2.1368,-2.0756;.7709,-2.3016,-1.1283;1.4027,-2.1889,-2.5282;1.1116,-2.4503,.5566;1.8558,-1.8528,.6833;.3519,-1.9902,.9803;-.6952,2.9152,1.0471;-1.2763,2.2111,.699;-.6345,3.5484,.3244; 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 497 RIJ-ON(X) (HFX calculated with O(N)) on functions 497 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 70 Dim 133 ENuc 386.2499993871 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 3.258e-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 0.005 sec Total time needed 0.010 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" 111.99579999999999 AuxInfo=1/0/N:1;11;5;7;13;16;19/rA:21nOHHHOHOHHHOHOHHOHHOHH/rB:s1;s1;;;s5;;s7;s5;s7;s4;s11;;s13;s13;;s16;s16;;s19;s19;/rC:.0661,.5314,-1.7856;.7034,.7975,-1.0973;.2369,-.4265,-1.9281;.8115,1.9173,.7823;-.9934,-1.187,1.7204;-1.3857,-.5545,1.0812;-1.9344,.6811,-.0382;-1.2679,.5991,-.7703;-.5922,-.6269,2.3905;-2.801,.6099,-.4506;1.5271,1.291,.5479;1.2754,.4769,.9971;.5551,-2.1368,-2.0756;.7709,-2.3016,-1.1283;1.4027,-2.1889,-2.5282;1.1116,-2.4503,.5566;1.8558,-1.8528,.6833;.3519,-1.9902,.9803;-.6952,2.9152,1.0471;-1.2763,2.2111,.699;-.6345,3.5484,.3244; 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 1546 GEPOL Volume 826.9839 GEPOL Surface-area 684.7433 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.2s -534.00595156 386.24999939 -920.25595094 -1504.64532564 584.38937470 -0.07380361 -1064.68017164 530.67422009 2.00627830 35.000004367168 35.000004367168 70.000008734335 -35.078443946488 -3.124363165662 -38.202807112150 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 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 -530.3201 -530.1211 -530.1169 -530.0810 -530.0303 -529.9896 -529.8177 -30.5313 -30.2648 -30.1197 -30.0292 -29.8558 -29.6610 -29.4373 -16.3107 -15.9029 -15.9018 -15.8060 -15.7643 -15.7256 -15.5877 -13.0934 -12.8471 -12.5875 -12.2946 -12.1097 -11.9685 -11.6521 -10.2014 -10.0512 -10.0143 -9.9813 -9.9291 -9.8344 -9.7559 2.5295 4.0803 4.5044 4.9167 5.5102 6.1103 6.9069 7.9823 8.1366 8.5029 8.8880 9.1922 9.7562 9.9886 22.3447 22.5951 22.9956 23.5139 23.7532 24.0789 24.8178 25.1910 25.3922 25.5091 26.1982 26.5398 26.8501 27.2624 27.5072 27.7863 27.8886 28.6454 29.0860 29.2503 30.6307 30.8806 31.3023 31.8875 32.0052 32.5737 33.0276 33.1454 33.7367 34.1205 34.4097 36.2748 37.2292 38.0205 39.4017 46.8930 47.4536 48.1240 48.1819 48.2593 48.3549 48.3875 48.4853 48.5790 48.6923 48.7513 48.7695 48.8346 48.9096 48.9859 49.0118 49.3476 49.4032 49.4386 49.6678 50.2090 51.6449 52.0978 53.2079 53.8372 54.6041 54.8283 55.5346 67.6360 67.8223 68.0596 68.9717 69.5531 69.9194 70.4052 73.4485 74.0841 74.1401 74.8273 75.0687 75.3662 75.6513 687.1893 688.6411 691.0837 693.4095 694.8855 695.7147 696.6268 -0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 O H H H O H O H H H O H O H H O H H O H H -0.945546 0.442349 0.452688 0.449785 -0.910883 0.464051 -0.900936 0.468107 0.460789 0.470577 -0.916244 0.449243 -0.917101 0.459068 0.456805 -0.917655 0.461236 0.463311 -0.908172 0.459303 0.459223 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 O H H H O H O H H H O H O H H O H H O H H 8.9455 0.5577 0.5473 0.5502 8.9109 0.5359 8.9009 0.5319 0.5392 0.5294 8.9162 0.5508 8.9171 0.5409 0.5432 8.9177 0.5388 0.5367 8.9082 0.5407 0.5408 8.0000 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 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 -0.9455 0.4423 0.4527 0.4498 -0.9109 0.4641 -0.9009 0.4681 0.4608 0.4706 -0.9162 0.4492 -0.9171 0.4591 0.4568 -0.9177 0.4612 0.4633 -0.9082 0.4593 0.4592 1.5949 0.8278 0.8250 0.8245 1.6369 0.8102 1.6875 0.8069 0.7723 0.7644 1.6126 0.7934 1.6231 0.8164 0.7756 1.6268 0.7730 0.8119 1.6322 0.8111 0.7736 1.5949 0.8278 0.8250 0.8245 1.6369 0.8102 1.6875 0.8069 0.7723 0.7644 1.6126 0.7934 1.6231 0.8164 0.7756 1.6268 0.7730 0.8119 1.6322 0.8111 0.7736 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.6976 0.6635 0.1856 0.1305 0.1613 0.6816 0.1448 0.6655 0.7715 0.1565 0.1433 0.6165 0.7614 0.1260 0.7669 0.6542 0.7767 0.1609 0.7699 0.6549 0.6838 0.7752 0 1 0 2 0 7 1 10 2 12 3 10 3 18 4 5 4 8 4 17 5 6 6 7 6 9 6 19 10 11 12 13 12 14 13 15 15 16 15 17 18 19 18 20 -0.007480191 -533.957835186064 0.14729 -0.18725 -0.03995 0.77370 -0.00316 0.77054 0.07503 0.12721 0.20224 0.79764 2.02744 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 O H H H O H O H H H O H O H H O H H O H H 1 2 2 2 1 2 1 2 2 2 1 2 1 2 2 1 2 2 1 2 2 111.99579999999999 AuxInfo=1/0/N:1;11;5;7;13;16;19/rA:21nOHHHOHOHHHOHOHHOHHOHH/rB:s1;s1;;;s5;;s7;s5;s7;s4;s11;;s13;s13;;s16;s16;;s19;s19;/rC:.0613,.5359,-1.7944;.6998,.8075,-1.1089;.2372,-.4219,-1.9336;.8154,1.9088,.7743;-.9953,-1.1713,1.7349;-1.3837,-.5468,1.0846;-1.9346,.6754,-.045;-1.2688,.5983,-.7788;-.5679,-.5987,2.3812;-2.8023,.6106,-.456;1.5341,1.291,.527;1.2963,.4702,.972;.5673,-2.1284,-2.0735;.7706,-2.2977,-1.1243;1.4209,-2.1747,-2.5154;1.0913,-2.4584,.5626;1.8396,-1.8676,.699;.3324,-1.9954,.9877;-.7003,2.8955,1.0615;-1.2786,2.1923,.706;-.6468,3.5387,.347; 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 497 RIJ-ON(X) (HFX calculated with O(N)) on functions 497 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 70 Dim 133 ENuc 386.3542130490 Eh CNVDIIS on DIISMaxIt 12 DIISStart 0.200000 DIISMaxEq 5 DIISBfac 1.050 DIISMaxC 10.000 CNVTRAH auto Auto Start mean grad. ratio tolernc. 1.125000 Auto Start start iteration 1 Auto Start num. interpolation iter. 10 iterations 16 iterations Maxiter - #DIIS iter Number of Davidson start vectors 2 Converg. threshold I (grad. norm) 1.000e-04 Converg. threshold II (energy diff.) 1.000e-05 Micro threshold 0.100 Minimum threshold for Micro iter. 0.010 NR start threshold (gradient norm) 0.001 Initial trust radius 0.400 Minimum AH scaling param. (alpha) 1.000 Maximum AH scaling param. (alpha) 1000.000 Orbital update algorithm Taylor David. guess on Maximum white noise 0.010 Quad. conv. algorithm NR COSX micro iterations for RIJONX calc off CNVSOSCF off CNVShift on LevelShift 0.2500 ShiftErr 0.0010 CNVZerner off CNVDamp on DampFac 0.7000 DampMax 0.9800 DampMin 0.0000 DampErr 0.1000 CNVRico off MaxIter 125 SCFMode Direct Integral package SHARK and LIBINT hybrid scheme DirectResetFreq 20 Thresh 1.000e-09 Eh TCut 1.000e-10 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-05 Eh 1-El. energy change 1.000e-02 Eh TolErr 5.000e-04 Smallest eigenvalue 3.246e-02 Time for diagonalization 0.005 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.006 sec Total time needed 0.012 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" 111.99579999999999 AuxInfo=1/0/N:1;11;5;7;13;16;19/rA:21nOHHHOHOHHHOHOHHOHHOHH/rB:s1;s1;;;s5;;s7;s5;s7;s4;s11;;s13;s13;;s16;s16;;s19;s19;/rC:.0613,.5359,-1.7944;.6998,.8075,-1.1089;.2372,-.4219,-1.9336;.8154,1.9088,.7743;-.9953,-1.1713,1.7349;-1.3837,-.5468,1.0846;-1.9346,.6754,-.045;-1.2688,.5983,-.7788;-.5679,-.5987,2.3812;-2.8023,.6106,-.456;1.5341,1.291,.527;1.2963,.4702,.972;.5673,-2.1284,-2.0735;.7706,-2.2977,-1.1243;1.4209,-2.1747,-2.5154;1.0913,-2.4584,.5626;1.8396,-1.8676,.699;.3324,-1.9954,.9877;-.7003,2.8955,1.0615;-1.2786,2.1923,.706;-.6468,3.5387,.347; 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 1546 GEPOL Volume 826.9099 GEPOL Surface-area 684.4065 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.2s -534.00606059 386.35421305 -920.36027364 -1504.84173464 584.48146099 -0.07424022 -1064.67388674 530.66782615 2.00629063 34.999985413760 34.999985413760 69.999970827520 -35.077525931504 -3.124400476889 -38.201926408393 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 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 -530.3193 -530.1455 -530.1084 -530.0814 -530.0377 -529.9898 -529.8143 -30.5300 -30.2588 -30.1173 -30.0235 -29.8559 -29.6532 -29.4320 -16.3112 -15.8891 -15.8861 -15.7996 -15.7667 -15.7302 -15.5868 -13.1015 -12.8481 -12.5866 -12.2970 -12.1072 -11.9707 -11.6496 -10.2014 -10.0482 -10.0136 -9.9789 -9.9291 -9.8322 -9.7543 2.5151 4.0740 4.5005 4.9261 5.5104 6.1053 6.9075 7.9949 8.1647 8.4989 8.9025 9.2050 9.7475 9.9982 22.3178 22.6005 22.9977 23.5052 23.7402 24.0841 24.8104 25.1780 25.3824 25.4842 26.1745 26.5436 26.8754 27.2746 27.4962 27.7884 27.8964 28.6608 29.0763 29.2376 30.6337 30.8904 31.3004 31.8688 31.9964 32.5905 32.9977 33.1292 33.7707 34.1200 34.4238 36.2992 37.2951 38.0440 39.4176 46.9155 47.4549 48.1195 48.1849 48.2729 48.3509 48.3849 48.4795 48.5855 48.6955 48.7538 48.7729 48.8381 48.9029 48.9834 49.0101 49.3415 49.4048 49.4449 49.6636 50.1990 51.6516 52.0855 53.2119 53.8112 54.5924 54.8318 55.5220 67.5863 67.7912 68.1001 68.9279 69.5492 69.9234 70.4287 73.4674 74.0508 74.1264 74.8598 75.0825 75.3999 75.6390 687.1972 688.6372 691.1231 693.4149 694.8994 695.7081 696.6473 0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 O H H H O H O H H H O H O H H O H H O H H -0.945970 0.442519 0.452803 0.449704 -0.911237 0.464331 -0.901213 0.468329 0.460864 0.470719 -0.915702 0.449830 -0.917129 0.459179 0.456859 -0.917533 0.461267 0.462926 -0.908899 0.459410 0.458943 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 O H H H O H O H H H O H O H H O H H O H H 8.9460 0.5575 0.5472 0.5503 8.9112 0.5357 8.9012 0.5317 0.5391 0.5293 8.9157 0.5502 8.9171 0.5408 0.5431 8.9175 0.5387 0.5371 8.9089 0.5406 0.5411 8.0000 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 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 -0.9460 0.4425 0.4528 0.4497 -0.9112 0.4643 -0.9012 0.4683 0.4609 0.4707 -0.9157 0.4498 -0.9171 0.4592 0.4569 -0.9175 0.4613 0.4629 -0.9089 0.4594 0.4589 1.5948 0.8278 0.8248 0.8246 1.6368 0.8098 1.6873 0.8068 0.7723 0.7643 1.6137 0.7928 1.6231 0.8164 0.7756 1.6270 0.7729 0.8123 1.6311 0.8112 0.7738 1.5948 0.8278 0.8248 0.8246 1.6368 0.8098 1.6873 0.8068 0.7723 0.7643 1.6137 0.7928 1.6231 0.8164 0.7756 1.6270 0.7729 0.8123 1.6311 0.8112 0.7738 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.6967 0.6631 0.1865 0.1314 0.1616 0.6820 0.1444 0.6652 0.7713 0.1574 0.1432 0.6154 0.7612 0.1270 0.7666 0.6540 0.7766 0.1611 0.7698 0.6547 0.6828 0.7755 0 1 0 2 0 7 1 10 2 12 3 10 3 18 4 5 4 8 4 17 5 6 6 7 6 9 6 19 10 11 12 13 12 14 13 15 15 16 15 17 18 19 18 20 -0.007485738 -533.957882456013 0.18033 -0.18427 -0.00394 0.78599 -0.00762 0.77837 0.07372 0.12676 0.20048 0.80379 2.04306 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 O H H H O H O H H H O H O H H O H H O H H 1 2 2 2 1 2 1 2 2 2 1 2 1 2 2 1 2 2 1 2 2 111.99579999999999 AuxInfo=1/0/N:1;11;5;7;13;16;19/rA:21nOHHHOHOHHHOHOHHOHHOHH/rB:s1;s1;;;s5;;s7;s5;s7;s4;s11;;s13;s13;;s16;s16;;s19;s19;/rC:.0585,.5375,-1.8025;.6964,.8108,-1.1171;.2374,-.42,-1.9398;.8187,1.8991,.7716;-.9952,-1.1643,1.7425;-1.3851,-.5442,1.089;-1.9384,.6718,-.0519;-1.273,.5983,-.7861;-.5634,-.5889,2.3825;-2.8065,.6099,-.4623;1.5357,1.2837,.516;1.3025,.4609,.9583;.5733,-2.1266,-2.0717;.7691,-2.2944,-1.121;1.4304,-2.1689,-2.507;1.0858,-2.4525,.5676;1.8337,-1.8622,.7021;.3272,-1.9883,.9932;-.6973,2.8838,1.0712;-1.2755,2.1837,.7099;-.6463,3.5343,.3634; 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 497 RIJ-ON(X) (HFX calculated with O(N)) on functions 497 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 70 Dim 133 ENuc 386.4617176164 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 3.252e-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 0.012 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" 111.99579999999999 AuxInfo=1/0/N:1;11;5;7;13;16;19/rA:21nOHHHOHOHHHOHOHHOHHOHH/rB:s1;s1;;;s5;;s7;s5;s7;s4;s11;;s13;s13;;s16;s16;;s19;s19;/rC:.0585,.5375,-1.8025;.6964,.8108,-1.1171;.2374,-.42,-1.9398;.8187,1.8991,.7716;-.9952,-1.1643,1.7425;-1.3851,-.5442,1.089;-1.9384,.6718,-.0519;-1.273,.5983,-.7861;-.5634,-.5889,2.3825;-2.8065,.6099,-.4623;1.5357,1.2837,.516;1.3025,.4609,.9583;.5733,-2.1266,-2.0717;.7691,-2.2944,-1.121;1.4304,-2.1689,-2.507;1.0858,-2.4525,.5676;1.8337,-1.8622,.7021;.3272,-1.9883,.9932;-.6973,2.8838,1.0712;-1.2755,2.1837,.7099;-.6463,3.5343,.3634; 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 1543 GEPOL Volume 827.0696 GEPOL Surface-area 684.3732 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.2s -534.00607329 386.46171762 -920.46779091 -1505.04546512 584.57767420 -0.07429706 -1064.67699508 530.67092179 2.00628478 34.999981293977 34.999981293977 69.999962587954 -35.078038635487 -3.124405315925 -38.202443951412 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 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 -530.3189 -530.1478 -530.1053 -530.0688 -530.0390 -529.9944 -529.8084 -30.5290 -30.2605 -30.1216 -30.0271 -29.8618 -29.6552 -29.4322 -16.3117 -15.8938 -15.8874 -15.7993 -15.7758 -15.7378 -15.5843 -13.1002 -12.8471 -12.5862 -12.2996 -12.1081 -11.9695 -11.6497 -10.2024 -10.0504 -10.0157 -9.9768 -9.9298 -9.8318 -9.7532 2.5150 4.0713 4.5038 4.9288 5.5127 6.1146 6.9184 7.9939 8.1757 8.5036 8.9029 9.2069 9.7429 9.9984 22.3149 22.6034 23.0074 23.5136 23.7401 24.0894 24.8113 25.1744 25.3836 25.4850 26.1680 26.5472 26.8888 27.2963 27.4895 27.7854 27.9046 28.6665 29.0728 29.2341 30.6079 30.8864 31.3095 31.8610 31.9928 32.5950 32.9944 33.1332 33.7862 34.1350 34.4242 36.3236 37.3191 38.0634 39.4296 46.9239 47.4532 48.1171 48.1829 48.2780 48.3549 48.3851 48.4850 48.5886 48.6879 48.7515 48.7739 48.8363 48.8994 48.9808 49.0121 49.3426 49.4055 49.4416 49.6585 50.1975 51.6456 52.0941 53.2282 53.8189 54.6003 54.8465 55.5186 67.5895 67.7955 68.1077 68.9147 69.5690 69.9259 70.4508 73.4604 74.0626 74.1399 74.8393 75.0687 75.4060 75.6487 687.2003 688.6434 691.1371 693.4170 694.8710 695.7264 696.6368 -0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 O H H H O H O H H H O H O H H O H H O H H -0.946047 0.442534 0.452645 0.449807 -0.910768 0.464370 -0.901455 0.468164 0.460983 0.470716 -0.915670 0.449913 -0.917275 0.459144 0.456938 -0.917603 0.461202 0.462922 -0.908716 0.459287 0.458909 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 O H H H O H O H H H O H O H H O H H O H H 8.9460 0.5575 0.5474 0.5502 8.9108 0.5356 8.9015 0.5318 0.5390 0.5293 8.9157 0.5501 8.9173 0.5409 0.5431 8.9176 0.5388 0.5371 8.9087 0.5407 0.5411 8.0000 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 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 -0.9460 0.4425 0.4526 0.4498 -0.9108 0.4644 -0.9015 0.4682 0.4610 0.4707 -0.9157 0.4499 -0.9173 0.4591 0.4569 -0.9176 0.4612 0.4629 -0.9087 0.4593 0.4589 1.5948 0.8278 0.8249 0.8245 1.6376 0.8097 1.6866 0.8070 0.7723 0.7643 1.6139 0.7929 1.6229 0.8165 0.7755 1.6270 0.7730 0.8123 1.6312 0.8113 0.7739 1.5948 0.8278 0.8249 0.8245 1.6376 0.8097 1.6866 0.8070 0.7723 0.7643 1.6139 0.7929 1.6229 0.8165 0.7755 1.6270 0.7730 0.8123 1.6312 0.8113 0.7739 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.6964 0.6635 0.1863 0.1317 0.1614 0.6821 0.1441 0.6657 0.7712 0.1579 0.1425 0.6159 0.7612 0.1266 0.7662 0.6541 0.7765 0.1611 0.7697 0.6541 0.6831 0.7756 0 1 0 2 0 7 1 10 2 12 3 10 3 18 4 5 4 8 4 17 5 6 6 7 6 9 6 19 10 11 12 13 12 14 13 15 15 16 15 17 18 19 18 20 -0.007490386 -533.957913665803 0.18369 -0.18443 -0.00074 0.80200 -0.00668 0.79532 0.07878 0.13149 0.21027 0.82265 2.09102 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 O H H H O H O H H H O H O H H O H H O H H 1 2 2 2 1 2 1 2 2 2 1 2 1 2 2 1 2 2 1 2 2 111.99579999999999 AuxInfo=1/0/N:1;11;5;7;13;16;19/rA:21nOHHHOHOHHHOHOHHOHHOHH/rB:s1;s1;;;s5;;s7;s5;s7;s4;s11;;s13;s13;;s16;s16;;s19;s19;/rC:.0574,.5389,-1.8104;.6941,.8084,-1.1225;.2344,-.4184,-1.9473;.8208,1.8894,.7696;-.9973,-1.1614,1.7459;-1.3889,-.5433,1.093;-1.9443,.6713,-.0588;-1.2787,.5935,-.7913;-.5678,-.5877,2.3878;-2.8121,.6081,-.4694;1.5349,1.2733,.5118;1.3,.4511,.9525;.5758,-2.1273,-2.0697;.7743,-2.2883,-1.1192;1.4313,-2.1691,-2.5064;1.0864,-2.4385,.5714;1.8364,-1.8505,.7049;.3294,-1.9728,.9978;-.6891,2.8772,1.0784;-1.2711,2.1806,.7177;-.6379,3.5287,.3725; 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 497 RIJ-ON(X) (HFX calculated with O(N)) on functions 497 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 70 Dim 133 ENuc 386.5577621427 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 3.268e-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 0.010 sec Total time needed 0.015 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" 111.99579999999999 AuxInfo=1/0/N:1;11;5;7;13;16;19/rA:21nOHHHOHOHHHOHOHHOHHOHH/rB:s1;s1;;;s5;;s7;s5;s7;s4;s11;;s13;s13;;s16;s16;;s19;s19;/rC:.0574,.5389,-1.8104;.6941,.8084,-1.1225;.2344,-.4184,-1.9473;.8208,1.8894,.7696;-.9973,-1.1614,1.7459;-1.3889,-.5433,1.093;-1.9443,.6713,-.0588;-1.2787,.5935,-.7913;-.5678,-.5877,2.3878;-2.8121,.6081,-.4694;1.5349,1.2733,.5118;1.3,.4511,.9525;.5758,-2.1273,-2.0697;.7743,-2.2883,-1.1192;1.4313,-2.1691,-2.5064;1.0864,-2.4385,.5714;1.8364,-1.8505,.7049;.3294,-1.9728,.9978;-.6891,2.8772,1.0784;-1.2711,2.1806,.7177;-.6379,3.5287,.3725; 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 1546 GEPOL Volume 827.0665 GEPOL Surface-area 684.2759 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.2s -534.00601586 386.55776214 -920.56377800 -1505.23231494 584.66853694 -0.07431193 -1064.68968230 530.68366644 2.00626051 34.999982847169 34.999982847169 69.999965694337 -35.079574714263 -3.124389198575 -38.203963912838 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 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 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8.1668 8.5183 8.8978 9.2017 9.7424 9.9979 22.3256 22.5983 23.0158 23.5361 23.7463 24.0845 24.8167 25.1738 25.3903 25.5011 26.1741 26.5517 26.8949 27.3078 27.4859 27.7842 27.9146 28.6641 29.0833 29.2344 30.5608 30.8835 31.3197 31.8597 31.9858 32.5930 33.0017 33.1405 33.7770 34.1479 34.4070 36.3476 37.3124 38.1023 39.4359 46.9194 47.4510 48.1080 48.1764 48.2835 48.3600 48.3888 48.4950 48.5886 48.6738 48.7452 48.7736 48.8331 48.8966 48.9800 49.0119 49.3445 49.4082 49.4346 49.6577 50.1865 51.6479 52.1070 53.2440 53.8433 54.6272 54.8697 55.5314 67.6206 67.8150 68.0786 68.9303 69.5694 69.9279 70.4606 73.4551 74.0837 74.1412 74.8014 75.0391 75.3910 75.7063 687.2008 688.6473 691.1297 693.4274 694.8222 695.7662 696.6039 0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 O H H H O H O H H H O H O H H O H H O H H -0.946044 0.442395 0.452460 0.449916 -0.910258 0.464316 -0.901462 0.467641 0.461354 0.470579 -0.915889 0.449710 -0.917386 0.459092 0.456824 -0.917985 0.461348 0.463219 -0.908228 0.459215 0.459185 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 O H H H O H O H H H O H O H H O H H O H H 8.9460 0.5576 0.5475 0.5501 8.9103 0.5357 8.9015 0.5324 0.5386 0.5294 8.9159 0.5503 8.9174 0.5409 0.5432 8.9180 0.5387 0.5368 8.9082 0.5408 0.5408 8.0000 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 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 -0.9460 0.4424 0.4525 0.4499 -0.9103 0.4643 -0.9015 0.4676 0.4614 0.4706 -0.9159 0.4497 -0.9174 0.4591 0.4568 -0.9180 0.4613 0.4632 -0.9082 0.4592 0.4592 1.5946 0.8280 0.8251 0.8245 1.6383 0.8098 1.6858 0.8076 0.7719 0.7644 1.6136 0.7934 1.6226 0.8167 0.7756 1.6266 0.7729 0.8121 1.6319 0.8112 0.7736 1.5946 0.8280 0.8251 0.8245 1.6383 0.8098 1.6858 0.8076 0.7719 0.7644 1.6136 0.7934 1.6226 0.8167 0.7756 1.6266 0.7729 0.8121 1.6319 0.8112 0.7736 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.6966 0.6644 0.1853 0.1317 0.1607 0.6821 0.1442 0.6667 0.7708 0.1582 0.1416 0.6176 0.7613 0.1253 0.7658 0.6544 0.7766 0.1610 0.7694 0.6535 0.6843 0.7753 0 1 0 2 0 7 1 10 2 12 3 10 3 18 4 5 4 8 4 17 5 6 6 7 6 9 6 19 10 11 12 13 12 14 13 15 15 16 15 17 18 19 18 20 -0.007494236 -533.957922638426 0.18022 -0.18645 -0.00622 0.80157 -0.00279 0.79878 0.08527 0.13894 0.22421 0.82968 2.10887 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 O H H H O H O H H H O H O H H O H H O H H 1 2 2 2 1 2 1 2 2 2 1 2 1 2 2 1 2 2 1 2 2 111.99579999999999 AuxInfo=1/0/N:1;11;5;7;13;16;19/rA:21nOHHHOHOHHHOHOHHOHHOHH/rB:s1;s1;;;s5;;s7;s5;s7;s4;s11;;s13;s13;;s16;s16;;s19;s19;/rC:.0574,.5389,-1.8104;.6941,.8084,-1.1225;.2344,-.4184,-1.9473;.8208,1.8894,.7696;-.9973,-1.1614,1.7459;-1.3889,-.5433,1.093;-1.9443,.6713,-.0588;-1.2787,.5935,-.7913;-.5678,-.5877,2.3878;-2.8121,.6081,-.4694;1.5349,1.2733,.5118;1.3,.4511,.9525;.5758,-2.1273,-2.0697;.7743,-2.2883,-1.1192;1.4313,-2.1691,-2.5064;1.0864,-2.4385,.5714;1.8364,-1.8505,.7049;.3294,-1.9728,.9978;-.6891,2.8772,1.0784;-1.2711,2.1806,.7177;-.6379,3.5287,.3725; 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 497 RIJ-ON(X) (HFX calculated with O(N)) on functions 497 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 70 Dim 133 ENuc 386.5577621427 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 3.268e-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 0.006 sec Total time needed 0.011 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" 111.99579999999999 AuxInfo=1/0/N:1;11;5;7;13;16;19/rA:21nOHHHOHOHHHOHOHHOHHOHH/rB:s1;s1;;;s5;;s7;s5;s7;s4;s11;;s13;s13;;s16;s16;;s19;s19;/rC:.0574,.5389,-1.8104;.6941,.8084,-1.1225;.2344,-.4184,-1.9473;.8208,1.8894,.7696;-.9973,-1.1614,1.7459;-1.3889,-.5433,1.093;-1.9443,.6713,-.0588;-1.2787,.5935,-.7913;-.5678,-.5877,2.3878;-2.8121,.6081,-.4694;1.5349,1.2733,.5118;1.3,.4511,.9525;.5758,-2.1273,-2.0697;.7743,-2.2883,-1.1192;1.4313,-2.1691,-2.5064;1.0864,-2.4385,.5714;1.8364,-1.8505,.7049;.3294,-1.9728,.9978;-.6891,2.8772,1.0784;-1.2711,2.1806,.7177;-.6379,3.5287,.3725; 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 1546 GEPOL Volume 827.0665 GEPOL Surface-area 684.2759 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.2s -534.00596552 386.55776214 -920.56372766 -1505.22940623 584.66567857 -0.07431185 -1064.68620479 530.68023928 2.00626691 34.999982846837 34.999982846837 69.999965693674 -35.079479624104 -3.124385654017 -38.203865278120 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 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 -530.3121 -530.1495 -530.1100 -530.0641 -530.0283 -529.9850 -529.8051 -30.5274 -30.2652 -30.1273 -30.0352 -29.8695 -29.6593 -29.4364 -16.3089 -15.9088 -15.8895 -15.8059 -15.7843 -15.7447 -15.5825 -13.0912 -12.8439 -12.5878 -12.3045 -12.1075 -11.9664 -11.6539 -10.2013 -10.0526 -10.0216 -9.9756 -9.9324 -9.8301 -9.7533 2.5199 4.0712 4.5114 4.9303 5.5098 6.1243 6.9392 7.9838 8.1678 8.5196 8.8990 9.2031 9.7437 9.9991 22.3265 22.5994 23.0166 23.5372 23.7473 24.0854 24.8177 25.1751 25.3919 25.5026 26.1753 26.5532 26.8961 27.3091 27.4871 27.7854 27.9159 28.6652 29.0844 29.2359 30.5622 30.8850 31.3213 31.8611 31.9873 32.5946 33.0030 33.1420 33.7782 34.1496 34.4084 36.3490 37.3140 38.1035 39.4374 46.9211 47.4525 48.1094 48.1784 48.2849 48.3612 48.3905 48.4961 48.5900 48.6752 48.7467 48.7748 48.8343 48.8985 48.9815 49.0131 49.3459 49.4095 49.4358 49.6598 50.1876 51.6491 52.1083 53.2453 53.8443 54.6284 54.8711 55.5333 67.6220 67.8170 68.0800 68.9319 69.5704 69.9290 70.4618 73.4566 74.0854 74.1429 74.8028 75.0407 75.3924 75.7075 687.2047 688.6510 691.1342 693.4318 694.8258 695.7699 696.6062 -0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 O H H H O H O H H H O H O H H O H H O H H -0.946031 0.442358 0.452440 0.449881 -0.910148 0.464270 -0.901439 0.467610 0.461350 0.470554 -0.915806 0.449669 -0.917340 0.459069 0.456799 -0.917997 0.461341 0.463206 -0.908130 0.459159 0.459186 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 O H H H O H O H H H O H O H H O H H O H H 8.9460 0.5576 0.5476 0.5501 8.9101 0.5357 8.9014 0.5324 0.5387 0.5294 8.9158 0.5503 8.9173 0.5409 0.5432 8.9180 0.5387 0.5368 8.9081 0.5408 0.5408 8.0000 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 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 -0.9460 0.4424 0.4524 0.4499 -0.9101 0.4643 -0.9014 0.4676 0.4613 0.4706 -0.9158 0.4497 -0.9173 0.4591 0.4568 -0.9180 0.4613 0.4632 -0.9081 0.4592 0.4592 1.5946 0.8280 0.8251 0.8245 1.6385 0.8098 1.6858 0.8076 0.7719 0.7645 1.6137 0.7935 1.6226 0.8167 0.7756 1.6265 0.7729 0.8121 1.6320 0.8113 0.7736 1.5946 0.8280 0.8251 0.8245 1.6385 0.8098 1.6858 0.8076 0.7719 0.7645 1.6137 0.7935 1.6226 0.8167 0.7756 1.6265 0.7729 0.8121 1.6320 0.8113 0.7736 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.6966 0.6645 0.1852 0.1318 0.1607 0.6821 0.1442 0.6668 0.7708 0.1583 0.1415 0.6177 0.7613 0.1253 0.7659 0.6544 0.7766 0.1610 0.7694 0.6534 0.6844 0.7753 0 1 0 2 0 7 1 10 2 12 3 10 3 18 4 5 4 8 4 17 5 6 6 7 6 9 6 19 10 11 12 13 12 14 13 15 15 16 15 17 18 19 18 20 -0.007494236 -533.957872300364 0.18022 -0.18643 -0.00621 0.80157 -0.00265 0.79892 0.08527 0.13922 0.22449 0.82988 2.10940