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:-.7964,.9413,-1.652;-.4147,1.4131,-.873;-1.2669,1.603,-2.1685;3.0071,-.5072,.3235;.2728,-2.2173,1.1034;.0759,-1.9001,1.9869;-2.02,-1.0095,.0849;-1.6936,-.3908,-.5904;.952,-1.5903,.7765;-1.2306,-1.5189,.3595;2.0684,-.3626,.1619;1.9553,-.3715,-.8168;1.5039,-.2767,-2.4872;2.0791,.4097,-2.8415;.6443,.1669,-2.3184;-1.5479,.7223,2.224;-2.3051,1.3007,2.3535;-1.8175,.1048,1.5084;.3489,1.9283,.5986;1.0516,1.2601,.57;-.302,1.5705,1.2378; 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 391.7108831043 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 3.471e-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 0.018 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:-.7964,.9413,-1.652;-.4147,1.4131,-.873;-1.2669,1.603,-2.1685;3.0071,-.5072,.3235;.2728,-2.2173,1.1034;.0759,-1.9001,1.9869;-2.02,-1.0095,.0849;-1.6936,-.3908,-.5904;.952,-1.5903,.7765;-1.2306,-1.5189,.3595;2.0684,-.3626,.1619;1.9553,-.3715,-.8168;1.5039,-.2767,-2.4872;2.0791,.4097,-2.8415;.6443,.1669,-2.3184;-1.5479,.7223,2.224;-2.3051,1.3007,2.3535;-1.8175,.1048,1.5084;.3489,1.9283,.5986;1.0516,1.2601,.57;-.302,1.5705,1.2378; 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 1549 GEPOL Volume 823.0713 GEPOL Surface-area 667.6746 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.2s -534.00916897 391.71088310 -925.72005208 -1516.34472133 590.62466926 -0.06241475 -1064.66193839 530.65276942 2.00632504 34.999960732642 34.999960732642 69.999921465284 -35.075600803009 -3.125184447278 -38.200785250287 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 -530.3229 -530.2860 -530.1280 -530.0581 -530.0293 -529.9064 -529.7923 -30.5392 -30.2511 -30.1630 -29.9742 -29.8724 -29.6136 -29.4658 -16.3513 -16.0844 -15.9173 -15.8346 -15.8077 -15.6444 -15.5379 -13.1728 -12.8904 -12.5357 -12.2042 -12.0521 -12.0034 -11.5059 -10.2036 -10.1727 -10.0064 -9.9819 -9.9460 -9.8577 -9.7222 2.8880 4.1705 4.4708 5.1679 5.2649 6.4235 6.4989 7.8738 8.2299 8.7913 8.8991 9.1547 9.4273 9.6722 22.5851 22.6041 23.3574 23.6717 24.1341 24.4291 24.5940 25.1936 25.4197 25.6588 26.0838 26.5388 26.7312 27.1702 27.8735 28.1597 28.4136 28.5386 28.6758 29.9352 30.5980 30.9644 31.3046 31.6968 32.2088 32.5195 32.7084 33.1526 33.4176 34.4208 34.7542 36.0341 37.0711 39.0690 39.3926 46.3968 47.1417 48.2012 48.2209 48.2614 48.3267 48.4325 48.4841 48.5872 48.6918 48.7287 48.7591 48.8349 48.8988 49.1268 49.2078 49.3330 49.3793 49.7202 49.9364 50.7410 52.4885 53.3146 53.5358 53.9967 54.1808 54.9963 55.4886 67.9323 68.3781 68.6469 69.0994 69.6284 69.8184 70.0931 73.3274 73.5993 74.2246 74.4746 74.6406 74.7152 75.0539 686.7695 688.5571 692.1777 693.4029 694.7995 695.1045 696.2123 -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 -0.897219 0.463201 0.469838 0.468663 -0.914934 0.455327 -0.941976 0.446148 0.459262 0.447993 -0.898041 0.466560 -0.909847 0.460848 0.464227 -0.913014 0.459576 0.449075 -0.936078 0.449684 0.450709 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 8.8972 0.5368 0.5302 0.5313 8.9149 0.5447 8.9420 0.5539 0.5407 0.5520 8.8980 0.5334 8.9098 0.5392 0.5358 8.9130 0.5404 0.5509 8.9361 0.5503 0.5493 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 -0.8972 0.4632 0.4698 0.4687 -0.9149 0.4553 -0.9420 0.4461 0.4593 0.4480 -0.8980 0.4666 -0.9098 0.4608 0.4642 -0.9130 0.4596 0.4491 -0.9361 0.4497 0.4507 1.6846 0.8115 0.7649 0.7657 1.6226 0.7780 1.5929 0.8223 0.8142 0.8243 1.6823 0.8066 1.6355 0.7725 0.8073 1.6219 0.7736 0.8267 1.6058 0.8154 0.8243 1.6846 0.8115 0.7649 0.7657 1.6226 0.7780 1.5929 0.8223 0.8142 0.8243 1.6823 0.8066 1.6355 0.7725 0.8073 1.6219 0.7736 0.8267 1.6058 0.8154 0.8243 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.6344 0.7626 0.1103 0.1396 0.1723 0.7636 0.7757 0.6730 0.1436 0.7108 0.6834 0.1552 0.1405 0.6390 0.1033 0.1660 0.7729 0.6677 0.7748 0.6681 0.1475 0.7130 0.6776 0 1 0 2 0 7 0 14 1 18 3 10 4 5 4 8 4 9 6 7 6 9 6 17 8 10 10 11 10 19 11 12 12 13 12 14 15 16 15 17 15 20 18 19 18 20 -0.007513851 -533.957957670048 0.89533 0.22732 1.12265 1.74639 0.07305 1.81943 -0.46582 -0.18866 -0.65448 2.23585 5.68308 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:-.8006,.9362,-1.6511;-.4179,1.407,-.8722;-1.2669,1.6017,-2.1664;3.003,-.505,.326;.2704,-2.2147,1.1002;.0913,-1.9169,1.9979;-2.0192,-1.0013,.0935;-1.7011,-.3844,-.5866;.9555,-1.5919,.7781;-1.2263,-1.5166,.3465;2.0652,-.3606,.1653;1.9528,-.3715,-.814;1.5019,-.2745,-2.4837;2.0777,.4074,-2.8431;.6475,.1791,-2.3206;-1.549,.7206,2.2214;-2.3009,1.3087,2.3397;-1.8204,.106,1.5074;.3488,1.923,.594;1.0551,1.2566,.5747;-.3024,1.5669,1.2341; 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 392.1359958023 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 3.472e-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 0.011 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:-.8006,.9362,-1.6511;-.4179,1.407,-.8722;-1.2669,1.6017,-2.1664;3.003,-.505,.326;.2704,-2.2147,1.1002;.0913,-1.9169,1.9979;-2.0192,-1.0013,.0935;-1.7011,-.3844,-.5866;.9555,-1.5919,.7781;-1.2263,-1.5166,.3465;2.0652,-.3606,.1653;1.9528,-.3715,-.814;1.5019,-.2745,-2.4837;2.0777,.4074,-2.8431;.6475,.1791,-2.3206;-1.549,.7206,2.2214;-2.3009,1.3087,2.3397;-1.8204,.106,1.5074;.3488,1.923,.594;1.0551,1.2566,.5747;-.3024,1.5669,1.2341; 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 822.2927 GEPOL Surface-area 666.8006 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.2s -534.00947784 392.13599580 -926.14547364 -1517.23376443 591.08829079 -0.06221111 -1064.67018004 530.66070220 2.00631058 34.999954514001 34.999954514001 69.999909028001 -35.076659813124 -3.125534165162 -38.202193978286 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 -530.3214 -530.2940 -530.1284 -530.0379 -530.0192 -529.9028 -529.7862 -30.5478 -30.2550 -30.1653 -29.9626 -29.8825 -29.6083 -29.4617 -16.3462 -16.0853 -15.8997 -15.8262 -15.7865 -15.6378 -15.5358 -13.1826 -12.9036 -12.5440 -12.2018 -12.0619 -12.0132 -11.5018 -10.2091 -10.1737 -10.0063 -9.9750 -9.9492 -9.8515 -9.7072 2.9037 4.1887 4.4742 5.1645 5.2587 6.4309 6.5083 7.8939 8.2306 8.8318 8.9239 9.1595 9.4516 9.6803 22.5298 22.5600 23.3553 23.6664 24.1353 24.4246 24.5790 25.2133 25.3944 25.6725 26.0835 26.5271 26.7627 27.1835 27.8919 28.1645 28.4355 28.5690 28.7191 29.9947 30.6220 31.0018 31.3216 31.6919 32.2271 32.5625 32.7120 33.1151 33.4376 34.3986 34.7896 36.0546 37.0340 39.0314 39.2974 46.3966 47.1502 48.1951 48.2313 48.2532 48.3309 48.4167 48.4820 48.5798 48.6886 48.7199 48.7625 48.8369 48.9093 49.1377 49.2060 49.3097 49.3678 49.6807 49.9524 50.7798 52.4921 53.3210 53.5341 53.9743 54.1364 54.9909 55.4586 67.9269 68.4019 68.6718 69.1032 69.7269 69.8371 70.1567 73.3248 73.7640 74.2269 74.4742 74.6249 74.6716 75.0817 686.7802 688.5785 692.2162 693.4302 694.7918 695.1561 696.2697 -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 -0.897273 0.463333 0.469636 0.468673 -0.915267 0.455337 -0.941767 0.446357 0.459583 0.448375 -0.897754 0.466707 -0.909442 0.460677 0.463992 -0.913733 0.459031 0.449584 -0.936445 0.449927 0.450469 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 8.8973 0.5367 0.5304 0.5313 8.9153 0.5447 8.9418 0.5536 0.5404 0.5516 8.8978 0.5333 8.9094 0.5393 0.5360 8.9137 0.5410 0.5504 8.9364 0.5501 0.5495 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 -0.8973 0.4633 0.4696 0.4687 -0.9153 0.4553 -0.9418 0.4464 0.4596 0.4484 -0.8978 0.4667 -0.9094 0.4607 0.4640 -0.9137 0.4590 0.4496 -0.9364 0.4499 0.4505 1.6848 0.8114 0.7650 0.7656 1.6219 0.7781 1.5941 0.8221 0.8138 0.8237 1.6834 0.8065 1.6360 0.7725 0.8074 1.6212 0.7740 0.8267 1.6056 0.8152 0.8245 1.6848 0.8114 0.7650 0.7656 1.6219 0.7781 1.5941 0.8221 0.8138 0.8237 1.6834 0.8065 1.6360 0.7725 0.8074 1.6212 0.7740 0.8267 1.6056 0.8152 0.8245 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.6338 0.7629 0.1109 0.1398 0.1729 0.7636 0.7760 0.6723 0.1430 0.7103 0.6835 0.1569 0.1406 0.6388 0.1041 0.1660 0.7733 0.6679 0.7754 0.6666 0.1480 0.7122 0.6773 0 1 0 2 0 7 0 14 1 18 3 10 4 5 4 8 4 9 6 7 6 9 6 17 8 10 10 11 10 19 11 12 12 13 12 14 15 16 15 17 15 20 18 19 18 20 -0.007522366 -533.958082875685 0.92553 0.23099 1.15652 1.73935 0.06666 1.80601 -0.48079 -0.19289 -0.67369 2.24791 5.71372 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:-.8038,.9334,-1.6502;-.4171,1.4021,-.8717;-1.2666,1.6036,-2.1626;3.0002,-.5019,.3291;.272,-2.217,1.0943;.1037,-1.9372,2.0015;-2.0213,-.9934,.0997;-1.7007,-.38,-.5823;.9574,-1.5922,.7771;-1.2281,-1.508,.3539;2.0627,-.3587,.1691;1.9513,-.3676,-.8109;1.5029,-.2725,-2.4802;2.0724,.4125,-2.8431;.6472,.1791,-2.3204;-1.5517,.7216,2.2182;-2.3001,1.318,2.3195;-1.8196,.1042,1.5058;.349,1.9182,.5911;1.0559,1.2514,.5719;-.3013,1.5604,1.2313; 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 392.4252068675 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 3.461e-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:-.8038,.9334,-1.6502;-.4171,1.4021,-.8717;-1.2666,1.6036,-2.1626;3.0002,-.5019,.3291;.272,-2.217,1.0943;.1037,-1.9372,2.0015;-2.0213,-.9934,.0997;-1.7007,-.38,-.5823;.9574,-1.5922,.7771;-1.2281,-1.508,.3539;2.0627,-.3587,.1691;1.9513,-.3676,-.8109;1.5029,-.2725,-2.4802;2.0724,.4125,-2.8431;.6472,.1791,-2.3204;-1.5517,.7216,2.2182;-2.3001,1.318,2.3195;-1.8196,.1042,1.5058;.349,1.9182,.5911;1.0559,1.2514,.5719;-.3013,1.5604,1.2313; 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 821.8484 GEPOL Surface-area 666.0841 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.2s -534.00971598 392.42520687 -926.43492285 -1517.81007937 591.37515653 -0.06235262 -1064.67317661 530.66346063 2.00630580 34.999956761972 34.999956761972 69.999913523944 -35.076891608214 -3.125775714732 -38.202667322947 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 -530.3205 -530.3020 -530.1353 -530.0303 -530.0157 -529.8991 -529.7952 -30.5547 -30.2591 -30.1671 -29.9545 -29.8901 -29.6069 -29.4601 -16.3458 -16.0850 -15.8923 -15.8150 -15.7768 -15.6352 -15.5291 -13.1938 -12.9124 -12.5515 -12.2066 -12.0716 -12.0201 -11.5045 -10.2131 -10.1747 -10.0087 -9.9706 -9.9445 -9.8483 -9.7105 2.9104 4.1977 4.4754 5.1569 5.2544 6.4399 6.5256 7.9122 8.2280 8.8627 8.9539 9.1613 9.4637 9.6939 22.5102 22.5419 23.3461 23.6541 24.1389 24.4126 24.5642 25.2240 25.3959 25.6714 26.0661 26.5217 26.7890 27.1844 27.8961 28.1843 28.4666 28.5935 28.7296 30.0363 30.6356 31.0440 31.3221 31.6791 32.2529 32.5910 32.7243 33.1044 33.4562 34.3910 34.8099 36.0568 37.0529 39.0370 39.3109 46.4153 47.1475 48.1868 48.2177 48.2573 48.3233 48.4061 48.4804 48.5827 48.6886 48.7113 48.7649 48.8384 48.9089 49.1434 49.2087 49.2973 49.3736 49.6693 49.9473 50.7964 52.4944 53.3209 53.5376 53.9523 54.1318 54.9970 55.4689 67.9475 68.4179 68.7152 69.1552 69.7692 69.8501 70.1871 73.3305 73.8836 74.2364 74.4739 74.6243 74.7029 75.0983 686.7947 688.5929 692.2672 693.4607 694.8225 695.2001 696.3364 -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 -0.897489 0.463302 0.469528 0.468892 -0.915380 0.455348 -0.941569 0.446649 0.459821 0.448503 -0.897597 0.467001 -0.909056 0.460683 0.463896 -0.914479 0.458654 0.449872 -0.936933 0.450159 0.450195 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 8.8975 0.5367 0.5305 0.5311 8.9154 0.5447 8.9416 0.5534 0.5402 0.5515 8.8976 0.5330 8.9091 0.5393 0.5361 8.9145 0.5413 0.5501 8.9369 0.5498 0.5498 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 -0.8975 0.4633 0.4695 0.4689 -0.9154 0.4553 -0.9416 0.4466 0.4598 0.4485 -0.8976 0.4670 -0.9091 0.4607 0.4639 -0.9145 0.4587 0.4499 -0.9369 0.4502 0.4502 1.6846 0.8115 0.7651 0.7654 1.6216 0.7779 1.5952 0.8220 0.8135 0.8235 1.6843 0.8061 1.6367 0.7725 0.8074 1.6204 0.7743 0.8267 1.6053 0.8152 0.8249 1.6846 0.8115 0.7651 0.7654 1.6216 0.7779 1.5952 0.8220 0.8135 0.8235 1.6843 0.8061 1.6367 0.7725 0.8074 1.6204 0.7743 0.8267 1.6053 0.8152 0.8249 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.6329 0.7631 0.1116 0.1396 0.1738 0.7634 0.7763 0.6717 0.1431 0.7095 0.6832 0.1589 0.1409 0.6383 0.1053 0.1661 0.7734 0.6683 0.7758 0.6647 0.1487 0.7110 0.6769 0 1 0 2 0 7 0 14 1 18 3 10 4 5 4 8 4 9 6 7 6 9 6 17 8 10 10 11 10 19 11 12 12 13 12 14 15 16 15 17 15 20 18 19 18 20 -0.007533798 -533.958141070419 0.94464 0.23549 1.18014 1.73214 0.06046 1.79260 -0.48654 -0.19826 -0.68481 2.25280 5.72616 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:-.8085,.9297,-1.6481;-.4174,1.3956,-.8693;-1.2679,1.6052,-2.1567;2.997,-.4954,.3341;.2764,-2.2245,1.086;.1178,-1.9643,2.0007;-2.0206,-.9858,.1118;-1.7032,-.3743,-.574;.9595,-1.5945,.7735;-1.2258,-1.5017,.3595;2.059,-.3557,.1734;1.9497,-.3637,-.8072;1.5049,-.2694,-2.4756;2.0666,.4211,-2.8411;.646,.177,-2.3181;-1.5566,.7276,2.2143;-2.2994,1.3351,2.2933;-1.82,.1073,1.5014;.3509,1.9108,.5871;1.0565,1.2416,.5696;-.3005,1.5542,1.2273; 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 392.7527535414 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 3.449e-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:-.8085,.9297,-1.6481;-.4174,1.3956,-.8693;-1.2679,1.6052,-2.1567;2.997,-.4954,.3341;.2764,-2.2245,1.086;.1178,-1.9643,2.0007;-2.0206,-.9858,.1118;-1.7032,-.3743,-.574;.9595,-1.5945,.7735;-1.2258,-1.5017,.3595;2.059,-.3557,.1734;1.9497,-.3637,-.8072;1.5049,-.2694,-2.4756;2.0666,.4211,-2.8411;.646,.177,-2.3181;-1.5566,.7276,2.2143;-2.2994,1.3351,2.2933;-1.82,.1073,1.5014;.3509,1.9108,.5871;1.0565,1.2416,.5696;-.3005,1.5542,1.2273; 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 1541 GEPOL Volume 821.3078 GEPOL Surface-area 665.1940 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.2s -534.01000528 392.75275354 -926.76275882 -1518.45929375 591.69653493 -0.06250734 -1064.67288694 530.66288166 2.00630744 34.999954520237 34.999954520237 69.999909040474 -35.076714757801 -3.126070057726 -38.202784815527 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 -530.3126 -530.1453 -530.0207 -530.0085 -529.8914 -529.8103 -30.5605 -30.2618 -30.1660 -29.9464 -29.8947 -29.6051 -29.4530 -16.3452 -16.0848 -15.8777 -15.7995 -15.7706 -15.6322 -15.5255 -13.2068 -12.9215 -12.5572 -12.2090 -12.0837 -12.0242 -11.5064 -10.2183 -10.1738 -10.0112 -9.9596 -9.9424 -9.8426 -9.7139 2.9182 4.2117 4.4738 5.1472 5.2526 6.4518 6.5474 7.9272 8.2254 8.8971 8.9935 9.1538 9.4767 9.7062 22.4836 22.5283 23.3343 23.6423 24.1608 24.3892 24.5425 25.2292 25.3824 25.6782 26.0498 26.5233 26.8100 27.1767 27.8933 28.1934 28.5053 28.6238 28.7434 30.0890 30.6518 31.0907 31.3189 31.6732 32.2782 32.6030 32.7549 33.0946 33.4816 34.3858 34.8361 36.0668 37.0804 39.0469 39.3111 46.4395 47.1411 48.1820 48.2025 48.2594 48.3243 48.3963 48.4795 48.5877 48.6935 48.7042 48.7689 48.8393 48.9070 49.1551 49.2175 49.2845 49.3873 49.6477 49.9440 50.8018 52.4868 53.3190 53.5395 53.9153 54.1135 54.9986 55.4698 67.9580 68.4685 68.7527 69.2192 69.8161 69.8646 70.2097 73.3344 73.9909 74.2417 74.4808 74.6379 74.7059 75.1175 686.8053 688.6085 692.3332 693.4916 694.8484 695.2538 696.4166 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 -0.897892 0.463227 0.469353 0.469217 -0.915522 0.455409 -0.940983 0.447069 0.460062 0.448694 -0.897344 0.467437 -0.908633 0.460742 0.463802 -0.915590 0.458107 0.450283 -0.937769 0.450537 0.449796 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 8.8979 0.5368 0.5306 0.5308 8.9155 0.5446 8.9410 0.5529 0.5399 0.5513 8.8973 0.5326 8.9086 0.5393 0.5362 8.9156 0.5419 0.5497 8.9378 0.5495 0.5502 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 -0.8979 0.4632 0.4694 0.4692 -0.9155 0.4554 -0.9410 0.4471 0.4601 0.4487 -0.8973 0.4674 -0.9086 0.4607 0.4638 -0.9156 0.4581 0.4503 -0.9378 0.4505 0.4498 1.6842 0.8116 0.7653 0.7651 1.6213 0.7777 1.5970 0.8217 0.8132 0.8233 1.6857 0.8056 1.6374 0.7724 0.8074 1.6192 0.7747 0.8266 1.6047 0.8153 0.8254 1.6842 0.8116 0.7653 0.7651 1.6213 0.7777 1.5970 0.8217 0.8132 0.8233 1.6857 0.8056 1.6374 0.7724 0.8074 1.6192 0.7747 0.8266 1.6047 0.8153 0.8254 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.6316 0.7633 0.1123 0.1393 0.1751 0.7631 0.7765 0.6712 0.1432 0.7084 0.6829 0.1616 0.1410 0.6375 0.1073 0.1664 0.7734 0.6687 0.7763 0.6619 0.1497 0.7091 0.6764 0 1 0 2 0 7 0 14 1 18 3 10 4 5 4 8 4 9 6 7 6 9 6 17 8 10 10 11 10 19 11 12 12 13 12 14 15 16 15 17 15 20 18 19 18 20 -0.007547649 -533.958192477877 0.95530 0.24130 1.19660 1.72975 0.05078 1.78052 -0.50334 -0.20490 -0.70824 2.25914 5.74228 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:-.8131,.9266,-1.6448;-.4166,1.3912,-.8671;-1.2715,1.605,-2.1505;2.9946,-.4873,.3397;.2811,-2.2348,1.0752;.1283,-1.9904,1.994;-2.0187,-.9796,.1243;-1.7023,-.3724,-.5665;.9619,-1.5995,.768;-1.2254,-1.5,.3683;2.0558,-.3537,.1762;1.9496,-.36,-.8049;1.5064,-.2658,-2.4721;2.063,.4297,-2.8365;.6441,.1746,-2.3148;-1.5621,.7405,2.2091;-2.3022,1.3532,2.269;-1.8207,.1101,1.5008;.3542,1.9047,.5834;1.0566,1.2316,.5664;-.2987,1.5523,1.2248; 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 392.9997326758 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 3.439e-02 Time for diagonalization 0.005 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.011 sec Total time needed 0.017 sec 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:-.8131,.9266,-1.6448;-.4166,1.3912,-.8671;-1.2715,1.605,-2.1505;2.9946,-.4873,.3397;.2811,-2.2348,1.0752;.1283,-1.9904,1.994;-2.0187,-.9796,.1243;-1.7023,-.3724,-.5665;.9619,-1.5995,.768;-1.2254,-1.5,.3683;2.0558,-.3537,.1762;1.9496,-.36,-.8049;1.5064,-.2658,-2.4721;2.063,.4297,-2.8365;.6441,.1746,-2.3148;-1.5621,.7405,2.2091;-2.3022,1.3532,2.269;-1.8207,.1101,1.5008;.3542,1.9047,.5834;1.0566,1.2316,.5664;-.2987,1.5523,1.2248; 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 1542 GEPOL Volume 820.8294 GEPOL Surface-area 664.3984 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.2s -534.01024729 392.99973268 -927.00997996 -1518.94931018 591.93933022 -0.06253940 -1064.67184660 530.66159931 2.00631033 34.999953455294 34.999953455294 69.999906910589 -35.076675458017 -3.126350398289 -38.203025856307 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 -530.3223 -530.3151 -530.1525 -530.0069 -530.0024 -529.8805 -529.8199 -30.5641 -30.2625 -30.1641 -29.9420 -29.8953 -29.6041 -29.4441 -16.3480 -16.0862 -15.8716 -15.7901 -15.7715 -15.6327 -15.5261 -13.2149 -12.9283 -12.5582 -12.2088 -12.0875 -12.0237 -11.5048 -10.2218 -10.1718 -10.0137 -9.9506 -9.9402 -9.8349 -9.7140 2.9262 4.2263 4.4728 5.1410 5.2537 6.4686 6.5699 7.9383 8.2252 8.9275 9.0212 9.1506 9.4890 9.7170 22.4767 22.5210 23.3289 23.6334 24.1768 24.3713 24.5248 25.2224 25.3685 25.6827 26.0308 26.5379 26.8170 27.1652 27.8900 28.1906 28.5357 28.6384 28.7475 30.1329 30.6715 31.1264 31.3118 31.6635 32.2950 32.6026 32.7879 33.0965 33.5052 34.3872 34.8543 36.0710 37.1073 39.0604 39.3250 46.4648 47.1390 48.1809 48.1964 48.2590 48.3279 48.3940 48.4790 48.5911 48.6957 48.7017 48.7711 48.8389 48.9006 49.1639 49.2266 49.2788 49.3973 49.6280 49.9439 50.8084 52.4750 53.3115 53.5429 53.8810 54.1020 55.0082 55.4672 67.9702 68.5139 68.7675 69.2923 69.8426 69.8880 70.2331 73.3328 74.0834 74.2612 74.4876 74.6758 74.7188 75.1292 686.8179 688.6230 692.3809 693.5185 694.8686 695.2866 696.4873 -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 -0.898279 0.463144 0.469209 0.469526 -0.915544 0.455550 -0.940612 0.447427 0.460191 0.448909 -0.897094 0.467828 -0.908341 0.460841 0.463740 -0.916456 0.457654 0.450660 -0.938790 0.450840 0.449595 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 8.8983 0.5369 0.5308 0.5305 8.9155 0.5444 8.9406 0.5526 0.5398 0.5511 8.8971 0.5322 8.9083 0.5392 0.5363 8.9165 0.5423 0.5493 8.9388 0.5492 0.5504 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 -0.8983 0.4631 0.4692 0.4695 -0.9155 0.4556 -0.9406 0.4474 0.4602 0.4489 -0.8971 0.4678 -0.9083 0.4608 0.4637 -0.9165 0.4577 0.4507 -0.9388 0.4508 0.4496 1.6838 0.8118 0.7654 0.7649 1.6213 0.7774 1.5983 0.8215 0.8130 0.8232 1.6869 0.8051 1.6379 0.7723 0.8074 1.6184 0.7750 0.8263 1.6039 0.8154 0.8257 1.6838 0.8118 0.7654 0.7649 1.6213 0.7774 1.5983 0.8215 0.8130 0.8232 1.6869 0.8051 1.6379 0.7723 0.8074 1.6184 0.7750 0.8263 1.6039 0.8154 0.8257 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.6304 0.7634 0.1130 0.1392 0.1764 0.7627 0.7766 0.6710 0.1435 0.7074 0.6824 0.1638 0.1410 0.6367 0.1093 0.1667 0.7733 0.6689 0.7766 0.6596 0.1508 0.7071 0.6756 0 1 0 2 0 7 0 14 1 18 3 10 4 5 4 8 4 9 6 7 6 9 6 17 8 10 10 11 10 19 11 12 12 13 12 14 15 16 15 17 15 20 18 19 18 20 -0.007556699 -533.958235184794 0.96023 0.24579 1.20602 1.71651 0.04177 1.75827 -0.50958 -0.20957 -0.71915 2.25015 5.71943 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:-.8181,.9218,-1.6391;-.4173,1.3862,-.8626;-1.2782,1.6008,-2.1426;2.9923,-.4749,.347;.2863,-2.2507,1.0582;.1432,-2.0287,1.9837;-2.0152,-.9761,.141;-1.7035,-.3712,-.5545;.9646,-1.6085,.7594;-1.2227,-1.5003,.379;2.0525,-.3519,.179;1.9501,-.3577,-.8027;1.5081,-.2601,-2.4683;2.0613,.4407,-2.8281;.642,.1729,-2.3106;-1.5707,.7589,2.2035;-2.3045,1.3811,2.2395;-1.8226,.1223,1.4956;.3587,1.8986,.58;1.056,1.2196,.5634;-.2978,1.5532,1.2221; 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 393.1980921418 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 3.433e-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 0.011 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:-.8181,.9218,-1.6391;-.4173,1.3862,-.8626;-1.2782,1.6008,-2.1426;2.9923,-.4749,.347;.2863,-2.2507,1.0582;.1432,-2.0287,1.9837;-2.0152,-.9761,.141;-1.7035,-.3712,-.5545;.9646,-1.6085,.7594;-1.2227,-1.5003,.379;2.0525,-.3519,.179;1.9501,-.3577,-.8027;1.5081,-.2601,-2.4683;2.0613,.4407,-2.8281;.642,.1729,-2.3106;-1.5707,.7589,2.2035;-2.3045,1.3811,2.2395;-1.8226,.1223,1.4956;.3587,1.8986,.58;1.056,1.2196,.5634;-.2978,1.5532,1.2221; 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 1545 GEPOL Volume 820.3386 GEPOL Surface-area 663.5223 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.2s -534.01049205 393.19809214 -927.20858420 -1519.34418085 592.13559665 -0.06272254 -1064.67019146 530.65969941 2.00631439 34.999948915451 34.999948915451 69.999897830902 -35.076534472832 -3.126634780656 -38.203169253488 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 -530.3315 -530.3100 -530.1565 -530.0066 -529.9964 -529.8699 -529.8261 -30.5666 -30.2616 -30.1623 -29.9384 -29.8937 -29.6016 -29.4324 -16.3534 -16.0906 -15.8644 -15.7841 -15.7717 -15.6339 -15.5353 -13.2165 -12.9339 -12.5545 -12.2048 -12.0912 -12.0233 -11.5033 -10.2259 -10.1683 -10.0149 -9.9400 -9.9377 -9.8271 -9.7167 2.9349 4.2454 4.4684 5.1251 5.2551 6.4845 6.5954 7.9472 8.2269 8.9565 9.0534 9.1537 9.5010 9.7279 22.4623 22.5114 23.3290 23.6287 24.2146 24.3548 24.5040 25.2069 25.3536 25.6934 26.0124 26.5487 26.8119 27.1479 27.8787 28.1767 28.5621 28.6476 28.7474 30.1815 30.7030 31.1683 31.3074 31.6449 32.3103 32.5880 32.8218 33.0996 33.5287 34.3777 34.8693 36.0701 37.1399 39.0732 39.3525 46.4954 47.1332 48.1832 48.1982 48.2598 48.3358 48.3944 48.4770 48.5926 48.6929 48.7121 48.7721 48.8397 48.8944 49.1701 49.2359 49.2766 49.4113 49.6143 49.9431 50.8022 52.4662 53.3041 53.5431 53.8397 54.0795 55.0172 55.4653 67.9716 68.5544 68.7953 69.3589 69.8672 69.9270 70.2549 73.3257 74.1263 74.3413 74.4921 74.7256 74.7433 75.1143 686.8308 688.6318 692.4334 693.5446 694.8806 695.3384 696.5601 -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 -0.898707 0.463032 0.469048 0.469850 -0.915418 0.455856 -0.940401 0.447750 0.460403 0.449224 -0.896796 0.468246 -0.908138 0.460968 0.463707 -0.917354 0.457219 0.450955 -0.939968 0.451174 0.449349 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 8.8987 0.5370 0.5310 0.5302 8.9154 0.5441 8.9404 0.5523 0.5396 0.5508 8.8968 0.5318 8.9081 0.5390 0.5363 8.9174 0.5428 0.5490 8.9400 0.5488 0.5507 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 -0.8987 0.4630 0.4690 0.4698 -0.9154 0.4559 -0.9404 0.4477 0.4604 0.4492 -0.8968 0.4682 -0.9081 0.4610 0.4637 -0.9174 0.4572 0.4510 -0.9400 0.4512 0.4493 1.6833 0.8119 0.7656 0.7646 1.6217 0.7769 1.5994 0.8213 0.8127 0.8232 1.6881 0.8046 1.6383 0.7722 0.8075 1.6175 0.7753 0.8261 1.6028 0.8156 0.8261 1.6833 0.8119 0.7656 0.7646 1.6217 0.7769 1.5994 0.8213 0.8127 0.8232 1.6881 0.8046 1.6383 0.7722 0.8075 1.6175 0.7753 0.8261 1.6028 0.8156 0.8261 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.6290 0.7635 0.1136 0.1391 0.1779 0.7624 0.7766 0.6710 0.1442 0.7065 0.6815 0.1662 0.1407 0.6359 0.1117 0.1670 0.7732 0.6690 0.7769 0.6572 0.1519 0.7048 0.6749 0 1 0 2 0 7 0 14 1 18 3 10 4 5 4 8 4 9 6 7 6 9 6 17 8 10 10 11 10 19 11 12 12 13 12 14 15 16 15 17 15 20 18 19 18 20 -0.007563105 -533.958278002670 0.96552 0.25187 1.21738 1.70998 0.03062 1.74060 -0.51566 -0.21323 -0.72889 2.24566 5.70802 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:-.8195,.9195,-1.6361;-.4182,1.3857,-.8609;-1.2832,1.5955,-2.14;2.9918,-.469,.3499;.2873,-2.2601,1.0492;.1485,-2.0454,1.9766;-2.0128,-.9762,.1481;-1.7036,-.374,-.5507;.9649,-1.6163,.7533;-1.2212,-1.5028,.3836;2.0515,-.353,.1796;1.9506,-.3575,-.8022;1.5082,-.2569,-2.4675;2.0638,.4438,-2.8233;.642,.1752,-2.309;-1.5744,.7721,2.2005;-2.3074,1.394,2.2291;-1.824,.1267,1.4992;.361,1.8989,.5788;1.0561,1.2175,.5629;-.297,1.5582,1.222; 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 393.1648286676 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 3.436e-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 0.011 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:-.8195,.9195,-1.6361;-.4182,1.3857,-.8609;-1.2832,1.5955,-2.14;2.9918,-.469,.3499;.2873,-2.2601,1.0492;.1485,-2.0454,1.9766;-2.0128,-.9762,.1481;-1.7036,-.374,-.5507;.9649,-1.6163,.7533;-1.2212,-1.5028,.3836;2.0515,-.353,.1796;1.9506,-.3575,-.8022;1.5082,-.2569,-2.4675;2.0638,.4438,-2.8233;.642,.1752,-2.309;-1.5744,.7721,2.2005;-2.3074,1.394,2.2291;-1.824,.1267,1.4992;.361,1.8989,.5788;1.0561,1.2175,.5629;-.297,1.5582,1.222; 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 820.1727 GEPOL Surface-area 663.2563 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.2s -534.01052425 393.16482867 -927.17535291 -1519.28326072 592.10790781 -0.06267476 -1064.67318026 530.66265601 2.00630884 34.999949395664 34.999949395664 69.999898791327 -35.077075490381 -3.126719889557 -38.203795379939 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 -530.3314 -530.3045 -530.1555 -530.0090 -529.9869 -529.8633 -529.8273 -30.5660 -30.2602 -30.1636 -29.9425 -29.8921 -29.6017 -29.4298 -16.3572 -16.0938 -15.8679 -15.7905 -15.7772 -15.6372 -15.5434 -13.2108 -12.9350 -12.5500 -12.2016 -12.0867 -12.0211 -11.5010 -10.2256 -10.1659 -10.0149 -9.9413 -9.9374 -9.8236 -9.7144 2.9394 4.2555 4.4677 5.1202 5.2583 6.4941 6.6014 7.9491 8.2306 8.9581 9.0536 9.1592 9.5081 9.7302 22.4664 22.5106 23.3366 23.6321 24.2261 24.3558 24.5008 25.1959 25.3505 25.6980 26.0042 26.5654 26.8030 27.1460 27.8765 28.1634 28.5597 28.6363 28.7383 30.1899 30.7191 31.1740 31.3094 31.6339 32.3121 32.5766 32.8257 33.1012 33.5323 34.3748 34.8674 36.0632 37.1384 39.0724 39.3680 46.5055 47.1346 48.1890 48.2028 48.2594 48.3405 48.3985 48.4758 48.5913 48.6912 48.7138 48.7698 48.8369 48.8901 49.1714 49.2359 49.2812 49.4102 49.6067 49.9462 50.8046 52.4675 53.2986 53.5471 53.8352 54.0700 55.0236 55.4554 67.9767 68.5666 68.7817 69.3759 69.8730 69.9411 70.2689 73.3258 74.1504 74.3681 74.5036 74.7318 74.7611 75.1008 686.8407 688.6300 692.4362 693.5486 694.8761 695.3340 696.5679 -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 -0.898667 0.462984 0.468979 0.469858 -0.915110 0.456013 -0.940834 0.447770 0.460445 0.449385 -0.896757 0.468273 -0.908267 0.461017 0.463733 -0.917275 0.457148 0.451071 -0.940300 0.451111 0.449424 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 8.8987 0.5370 0.5310 0.5301 8.9151 0.5440 8.9408 0.5522 0.5396 0.5506 8.8968 0.5317 8.9083 0.5390 0.5363 8.9173 0.5429 0.5489 8.9403 0.5489 0.5506 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 -0.8987 0.4630 0.4690 0.4699 -0.9151 0.4560 -0.9408 0.4478 0.4604 0.4494 -0.8968 0.4683 -0.9083 0.4610 0.4637 -0.9173 0.4571 0.4511 -0.9403 0.4511 0.4494 1.6833 0.8120 0.7656 0.7646 1.6223 0.7766 1.5988 0.8213 0.8126 0.8231 1.6882 0.8045 1.6381 0.7722 0.8076 1.6177 0.7754 0.8260 1.6024 0.8158 0.8261 1.6833 0.8120 0.7656 0.7646 1.6223 0.7766 1.5988 0.8213 0.8126 0.8231 1.6882 0.8045 1.6381 0.7722 0.8076 1.6177 0.7754 0.8260 1.6024 0.8158 0.8261 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.6288 0.7636 0.1136 0.1392 0.1781 0.7624 0.7766 0.6713 0.1447 0.7064 0.6810 0.1661 0.1403 0.6358 0.1122 0.1670 0.7731 0.6689 0.7769 0.6572 0.1521 0.7045 0.6745 0 1 0 2 0 7 0 14 1 18 3 10 4 5 4 8 4 9 6 7 6 9 6 17 8 10 10 11 10 19 11 12 12 13 12 14 15 16 15 17 15 20 18 19 18 20 -0.007558481 -533.958300422567 0.96597 0.25218 1.21815 1.70065 0.02789 1.72854 -0.51182 -0.21183 -0.72366 2.23504 5.68103 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:-.8187,.9191,-1.6361;-.4185,1.3868,-.8615;-1.284,1.5927,-2.1417;2.9924,-.4709,.349;.2862,-2.2619,1.0484;.1468,-2.0444,1.9746;-2.0124,-.9801,.1463;-1.7026,-.3772,-.5511;.9645,-1.6194,.7521;-1.2208,-1.5057,.3839;2.0525,-.3538,.1794;1.9505,-.3581,-.8021;1.508,-.2564,-2.468;2.0659,.4423,-2.8239;.6426,.1772,-2.3094;-1.575,.7726,2.2022;-2.307,1.3951,2.2343;-1.8253,.1315,1.4989;.3596,1.9026,.5805;1.0565,1.2235,.5636;-.297,1.5603,1.2238; 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 392.9976382891 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 3.441e-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 0.008 sec Total time needed 0.014 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:-.8187,.9191,-1.6361;-.4185,1.3868,-.8615;-1.284,1.5927,-2.1417;2.9924,-.4709,.349;.2862,-2.2619,1.0484;.1468,-2.0444,1.9746;-2.0124,-.9801,.1463;-1.7026,-.3772,-.5511;.9645,-1.6194,.7521;-1.2208,-1.5057,.3839;2.0525,-.3538,.1794;1.9505,-.3581,-.8021;1.508,-.2564,-2.468;2.0659,.4423,-2.8239;.6426,.1772,-2.3094;-1.575,.7726,2.2022;-2.307,1.3951,2.2343;-1.8253,.1315,1.4989;.3596,1.9026,.5805;1.0565,1.2235,.5636;-.297,1.5603,1.2238; 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 820.3518 GEPOL Surface-area 663.5071 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.2s -534.01042393 392.99763829 -927.00806222 -1518.94851195 591.94044973 -0.06270772 -1064.67770925 530.66728533 2.00629988 34.999952332858 34.999952332858 69.999904665716 -35.077678180255 -3.126629272371 -38.204307452627 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 -530.3257 -530.3074 -530.1517 -530.0128 -529.9944 -529.8683 -529.8170 -30.5649 -30.2610 -30.1671 -29.9511 -29.8921 -29.6040 -29.4356 -16.3593 -16.0957 -15.8719 -15.7989 -15.7840 -15.6389 -15.5479 -13.2045 -12.9324 -12.5461 -12.2018 -12.0856 -12.0222 -11.5026 -10.2237 -10.1669 -10.0136 -9.9437 -9.9417 -9.8262 -9.7167 2.9379 4.2551 4.4683 5.1200 5.2593 6.4910 6.5948 7.9462 8.2321 8.9463 9.0420 9.1660 9.5024 9.7270 22.4746 22.5174 23.3441 23.6380 24.2302 24.3658 24.5043 25.1966 25.3574 25.7038 26.0116 26.5673 26.7954 27.1521 27.8778 28.1604 28.5444 28.6265 28.7265 30.1733 30.7230 31.1645 31.3078 31.6312 32.3076 32.5653 32.8146 33.0989 33.5215 34.3698 34.8592 36.0555 37.1268 39.0644 39.3750 46.5012 47.1339 48.1956 48.2041 48.2561 48.3401 48.3990 48.4751 48.5886 48.6937 48.7116 48.7671 48.8344 48.8899 49.1696 49.2295 49.2830 49.4062 49.6130 49.9472 50.7970 52.4751 53.3004 53.5488 53.8556 54.0731 55.0197 55.4543 67.9792 68.5637 68.7771 69.3567 69.8677 69.9288 70.2701 73.3355 74.1079 74.3761 74.5042 74.7282 74.7629 75.0816 686.8383 688.6213 692.4218 693.5360 694.8681 695.3219 696.5360 -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 -0.898554 0.463017 0.469072 0.469689 -0.914828 0.456151 -0.941162 0.447571 0.460320 0.449251 -0.896926 0.468099 -0.908436 0.461003 0.463781 -0.916912 0.457360 0.450958 -0.939979 0.450971 0.449554 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 8.8986 0.5370 0.5309 0.5303 8.9148 0.5438 8.9412 0.5524 0.5397 0.5507 8.8969 0.5319 8.9084 0.5390 0.5362 8.9169 0.5426 0.5490 8.9400 0.5490 0.5504 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 -0.8986 0.4630 0.4691 0.4697 -0.9148 0.4562 -0.9412 0.4476 0.4603 0.4493 -0.8969 0.4681 -0.9084 0.4610 0.4638 -0.9169 0.4574 0.4510 -0.9400 0.4510 0.4496 1.6834 0.8120 0.7656 0.7648 1.6228 0.7765 1.5980 0.8214 0.8128 0.8233 1.6876 0.8048 1.6378 0.7722 0.8075 1.6180 0.7752 0.8261 1.6026 0.8158 0.8259 1.6834 0.8120 0.7656 0.7648 1.6228 0.7765 1.5980 0.8214 0.8128 0.8233 1.6876 0.8048 1.6378 0.7722 0.8075 1.6180 0.7752 0.8261 1.6026 0.8158 0.8259 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.6293 0.7635 0.1133 0.1393 0.1776 0.7626 0.7765 0.6716 0.1450 0.7068 0.6810 0.1652 0.1401 0.6361 0.1115 0.1669 0.7731 0.6687 0.7768 0.6583 0.1518 0.7052 0.6747 0 1 0 2 0 7 0 14 1 18 3 10 4 5 4 8 4 9 6 7 6 9 6 17 8 10 10 11 10 19 11 12 12 13 12 14 15 16 15 17 15 20 18 19 18 20 -0.007550624 -533.958305897540 0.96839 0.25001 1.21840 1.70579 0.03086 1.73665 -0.51177 -0.20840 -0.72017 2.24033 5.69448 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:-.8187,.9191,-1.6361;-.4185,1.3868,-.8615;-1.284,1.5927,-2.1417;2.9924,-.4709,.349;.2862,-2.2619,1.0484;.1468,-2.0444,1.9746;-2.0124,-.9801,.1463;-1.7026,-.3772,-.5511;.9645,-1.6194,.7521;-1.2208,-1.5057,.3839;2.0525,-.3538,.1794;1.9505,-.3581,-.8021;1.508,-.2564,-2.468;2.0659,.4423,-2.8239;.6426,.1772,-2.3094;-1.575,.7726,2.2022;-2.307,1.3951,2.2343;-1.8253,.1315,1.4989;.3596,1.9026,.5805;1.0565,1.2235,.5636;-.297,1.5603,1.2238; 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 392.9976382891 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 3.441e-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 0.018 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" 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:-.8187,.9191,-1.6361;-.4185,1.3868,-.8615;-1.284,1.5927,-2.1417;2.9924,-.4709,.349;.2862,-2.2619,1.0484;.1468,-2.0444,1.9746;-2.0124,-.9801,.1463;-1.7026,-.3772,-.5511;.9645,-1.6194,.7521;-1.2208,-1.5057,.3839;2.0525,-.3538,.1794;1.9505,-.3581,-.8021;1.508,-.2564,-2.468;2.0659,.4423,-2.8239;.6426,.1772,-2.3094;-1.575,.7726,2.2022;-2.307,1.3951,2.2343;-1.8253,.1315,1.4989;.3596,1.9026,.5805;1.0565,1.2235,.5636;-.297,1.5603,1.2238; 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 820.3518 GEPOL Surface-area 663.5071 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.2s -534.01040833 392.99763829 -927.00804662 -1518.94760196 591.93955533 -0.06270809 -1064.67654767 530.66613933 2.00630202 34.999952333233 34.999952333233 69.999904666466 -35.077647747085 -3.126628193288 -38.204275940373 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 -530.3251 -530.3061 -530.1512 -530.0105 -529.9895 -529.8665 -529.8174 -30.5642 -30.2602 -30.1661 -29.9499 -29.8913 -29.6033 -29.4346 -16.3588 -16.0952 -15.8711 -15.7979 -15.7832 -15.6382 -15.5472 -13.2041 -12.9319 -12.5455 -12.2011 -12.0849 -12.0217 -11.5021 -10.2231 -10.1664 -10.0131 -9.9427 -9.9408 -9.8256 -9.7160 2.9383 4.2556 4.4687 5.1206 5.2596 6.4915 6.5953 7.9467 8.2324 8.9471 9.0426 9.1665 9.5029 9.7276 22.4751 22.5178 23.3445 23.6384 24.2308 24.3662 24.5048 25.1971 25.3578 25.7046 26.0121 26.5678 26.7959 27.1527 27.8784 28.1609 28.5450 28.6270 28.7270 30.1739 30.7236 31.1651 31.3082 31.6319 32.3080 32.5659 32.8154 33.0995 33.5220 34.3707 34.8596 36.0561 37.1272 39.0651 39.3754 46.5019 47.1345 48.1961 48.2045 48.2567 48.3409 48.3996 48.4756 48.5891 48.6944 48.7123 48.7677 48.8350 48.8905 49.1701 49.2303 49.2834 49.4069 49.6137 49.9477 50.7976 52.4757 53.3009 53.5493 53.8561 54.0736 55.0204 55.4548 67.9797 68.5643 68.7779 69.3573 69.8682 69.9294 70.2706 73.3359 74.1089 74.3767 74.5048 74.7287 74.7634 75.0822 686.8396 688.6229 692.4241 693.5372 694.8694 695.3226 696.5375 -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 -0.898528 0.462999 0.469073 0.469680 -0.914799 0.456148 -0.941183 0.447563 0.460303 0.449251 -0.896917 0.468089 -0.908440 0.461004 0.463775 -0.916844 0.457353 0.450927 -0.939946 0.450950 0.449541 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 8.8985 0.5370 0.5309 0.5303 8.9148 0.5439 8.9412 0.5524 0.5397 0.5507 8.8969 0.5319 8.9084 0.5390 0.5362 8.9168 0.5426 0.5491 8.9399 0.5490 0.5505 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 -0.8985 0.4630 0.4691 0.4697 -0.9148 0.4561 -0.9412 0.4476 0.4603 0.4493 -0.8969 0.4681 -0.9084 0.4610 0.4638 -0.9168 0.4574 0.4509 -0.9399 0.4510 0.4495 1.6834 0.8120 0.7656 0.7648 1.6228 0.7765 1.5980 0.8214 0.8128 0.8233 1.6876 0.8048 1.6378 0.7722 0.8075 1.6181 0.7752 0.8262 1.6026 0.8158 0.8259 1.6834 0.8120 0.7656 0.7648 1.6228 0.7765 1.5980 0.8214 0.8128 0.8233 1.6876 0.8048 1.6378 0.7722 0.8075 1.6181 0.7752 0.8262 1.6026 0.8158 0.8259 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.6293 0.7635 0.1133 0.1393 0.1776 0.7626 0.7765 0.6717 0.1450 0.7069 0.6809 0.1652 0.1401 0.6361 0.1115 0.1669 0.7731 0.6687 0.7768 0.6584 0.1518 0.7053 0.6748 0 1 0 2 0 7 0 14 1 18 3 10 4 5 4 8 4 9 6 7 6 9 6 17 8 10 10 11 10 19 11 12 12 13 12 14 15 16 15 17 15 20 18 19 18 20 -0.007550624 -533.958290303328 0.96839 0.24998 1.21837 1.70579 0.03094 1.73673 -0.51177 -0.20834 -0.72012 2.24036 5.69455