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:.2224,2.9602,-.2428;-.5527,3.2946,.2284;-.1359,2.2927,-.8615;2.1698,-.6867,-1.824;-2.4635,-.1458,-.0413;-1.8455,-.4422,.6718;-.6577,-.9256,1.8061;.0101,-.2184,1.6866;-2.8913,.6403,.3172;-.2664,-1.6957,1.3497;1.5034,-.7411,-1.1341;.7373,-.2245,-1.4652;1.3851,.906,1.2525;.9885,1.696,.8355;1.6331,.3526,.4955;.6684,-2.938,.3072;1.41,-3.1349,.8905;1.0041,-2.2381,-.2876;-.6503,.8142,-1.7512;-1.02,.853,-2.6393;-1.3674,.4512,-1.1709; 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 391.0873817572 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 3.231e-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:.2224,2.9602,-.2428;-.5527,3.2946,.2284;-.1359,2.2927,-.8615;2.1698,-.6867,-1.824;-2.4635,-.1458,-.0413;-1.8455,-.4422,.6718;-.6577,-.9256,1.8061;.0101,-.2184,1.6866;-2.8913,.6403,.3172;-.2664,-1.6957,1.3497;1.5034,-.7411,-1.1341;.7373,-.2245,-1.4652;1.3851,.906,1.2525;.9885,1.696,.8355;1.6331,.3526,.4955;.6684,-2.938,.3072;1.41,-3.1349,.8905;1.0041,-2.2381,-.2876;-.6503,.8142,-1.7512;-1.02,.853,-2.6393;-1.3674,.4512,-1.1709; 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 1537 GEPOL Volume 822.2524 GEPOL Surface-area 665.5826 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.2s -534.00914695 391.08738176 -925.09652871 -1515.05126214 589.95473344 -0.06674125 -1064.65719038 530.64804343 2.00633396 34.999984436078 34.999984436078 69.999968872156 -35.075660177007 -3.125795178053 -38.201455355059 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 -530.3730 -530.2952 -530.0771 -530.0748 -530.0265 -529.8148 -529.8026 -30.5755 -30.2212 -30.0970 -30.0354 -29.8313 -29.6215 -29.4087 -16.3594 -16.0660 -15.8604 -15.8192 -15.8047 -15.6214 -15.4900 -13.2100 -12.8833 -12.5989 -12.2211 -12.0626 -12.0180 -11.4625 -10.2538 -10.1609 -10.0055 -9.9460 -9.9045 -9.7970 -9.7112 2.9006 4.1373 4.7203 4.9635 5.3197 5.8796 7.1209 7.7855 8.1314 8.7944 8.9186 9.3608 9.4538 9.8140 22.3179 22.3979 23.1036 23.6148 23.7918 24.0332 24.9922 25.2282 25.7555 25.8633 26.0782 26.5226 27.1542 27.1774 27.6176 28.0029 28.3829 28.7579 28.9033 29.9557 30.6615 30.7943 31.2627 31.6270 31.9597 32.1966 32.9675 33.1679 33.6755 34.2302 34.3460 36.5774 37.2431 38.3211 39.6298 46.9585 47.7256 47.9744 48.1711 48.2734 48.4083 48.4251 48.4648 48.5752 48.6903 48.7168 48.8396 48.8799 48.9624 49.0055 49.1421 49.3916 49.4403 49.6020 50.7903 51.0253 51.3208 51.9098 53.5455 54.0176 54.2264 55.2972 55.9933 67.8741 68.3151 68.5569 68.8689 69.2219 69.9201 70.3711 73.3573 73.7680 74.2371 74.4258 74.8743 75.1454 75.6982 687.0991 688.8605 691.3692 693.7458 694.8306 695.1306 696.3827 -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 -0.911904 0.457774 0.459873 0.468783 -0.916769 0.460733 -0.942826 0.444775 0.459365 0.444640 -0.898004 0.471402 -0.936797 0.445880 0.444120 -0.913257 0.456840 0.460077 -0.898538 0.471634 0.472199 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 8.9119 0.5422 0.5401 0.5312 8.9168 0.5393 8.9428 0.5552 0.5406 0.5554 8.8980 0.5286 8.9368 0.5541 0.5559 8.9133 0.5432 0.5399 8.8985 0.5284 0.5278 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 -0.9119 0.4578 0.4599 0.4688 -0.9168 0.4607 -0.9428 0.4448 0.4594 0.4446 -0.8980 0.4714 -0.9368 0.4459 0.4441 -0.9133 0.4568 0.4601 -0.8985 0.4716 0.4722 1.6256 0.7752 0.8110 0.7657 1.6273 0.8160 1.5968 0.8308 0.7733 0.8275 1.6810 0.7992 1.5980 0.8286 0.8207 1.6224 0.7757 0.8112 1.6918 0.7629 0.8023 1.6256 0.7752 0.8110 0.7657 1.6273 0.8160 1.5968 0.8308 0.7733 0.8275 1.6810 0.7992 1.5980 0.8286 0.8207 1.6224 0.7757 0.8112 1.6918 0.7629 0.8023 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.7766 0.6797 0.1419 0.1288 0.7638 0.6428 0.7739 0.1782 0.1738 0.6822 0.6923 0.1484 0.1371 0.6526 0.1025 0.1278 0.1420 0.6891 0.7174 0.7773 0.6814 0.7608 0.6207 0 1 0 2 0 13 2 18 3 10 4 5 4 8 4 20 5 6 6 7 6 9 7 12 9 15 10 11 10 14 10 17 11 18 12 13 12 14 15 16 15 17 18 19 18 20 -0.007488756 -533.957860122739 -0.11823 -0.04281 -0.16103 0.89891 0.05262 0.95153 -1.80321 -0.41037 -2.21358 2.41480 6.13793 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:.2158,2.9615,-.2413;-.5605,3.28,.2301;-.1338,2.2948,-.8654;2.1709,-.6952,-1.8258;-2.4613,-.1412,-.043;-1.8435,-.44,.6689;-.659,-.9213,1.8017;.0182,-.2214,1.697;-2.8903,.6405,.3191;-.2596,-1.6939,1.3576;1.5063,-.7379,-1.1317;.7386,-.2245,-1.4653;1.3873,.9068,1.2524;.9767,1.688,.832;1.6407,.3545,.4956;.6624,-2.933,.3053;1.4022,-3.1359,.8862;1.0055,-2.2353,-.2871;-.6488,.8129,-1.7526;-1.0188,.8541,-2.6402;-1.3678,.4561,-1.1704; 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 391.3044204038 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 3.220e-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 0.015 sec Total time needed 0.020 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:.2158,2.9615,-.2413;-.5605,3.28,.2301;-.1338,2.2948,-.8654;2.1709,-.6952,-1.8258;-2.4613,-.1412,-.043;-1.8435,-.44,.6689;-.659,-.9213,1.8017;.0182,-.2214,1.697;-2.8903,.6405,.3191;-.2596,-1.6939,1.3576;1.5063,-.7379,-1.1317;.7386,-.2245,-1.4653;1.3873,.9068,1.2524;.9767,1.688,.832;1.6407,.3545,.4956;.6624,-2.933,.3053;1.4022,-3.1359,.8862;1.0055,-2.2353,-.2871;-.6488,.8129,-1.7526;-1.0188,.8541,-2.6402;-1.3678,.4561,-1.1704; 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 1535 GEPOL Volume 821.8570 GEPOL Surface-area 665.2795 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.2s -534.00920727 391.30442040 -925.31362767 -1515.48437783 590.17075016 -0.06651065 -1064.66982552 530.66061826 2.00631023 34.999982715232 34.999982715232 69.999965430464 -35.077630247247 -3.126039384514 -38.203669631761 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 -530.3677 -530.3032 -530.0624 -530.0461 -530.0166 -529.8108 -529.8058 -30.5754 -30.2225 -30.1055 -30.0457 -29.8381 -29.6274 -29.4125 -16.3605 -16.0677 -15.8725 -15.8261 -15.8077 -15.6065 -15.4870 -13.2097 -12.8980 -12.5970 -12.2307 -12.0626 -12.0252 -11.4603 -10.2505 -10.1579 -10.0046 -9.9438 -9.9046 -9.8072 -9.7032 2.9072 4.1460 4.7242 4.9957 5.3273 5.8896 7.1395 7.7846 8.1390 8.8075 8.9191 9.3699 9.4583 9.8395 22.3038 22.3754 23.0990 23.6317 23.7819 24.0282 24.9896 25.2322 25.7755 25.8505 26.0848 26.5611 27.1550 27.1644 27.6335 27.9935 28.4036 28.7865 28.9294 29.9668 30.6635 30.8017 31.2664 31.6372 32.0001 32.1875 32.9741 33.1467 33.7303 34.2694 34.3343 36.6026 37.2352 38.3176 39.6075 46.9655 47.7256 47.9731 48.1681 48.2642 48.4019 48.4247 48.4632 48.5674 48.6836 48.7143 48.8363 48.8734 48.9567 49.0017 49.1474 49.4113 49.4401 49.5894 50.7759 51.0094 51.3379 51.8917 53.5459 54.0334 54.2210 55.3065 55.9835 67.9096 68.3830 68.5685 68.9403 69.2182 69.9639 70.3733 73.3599 73.7684 74.2716 74.4682 74.9362 75.1187 75.7852 687.1159 688.8805 691.3691 693.7690 694.8689 695.1239 696.4100 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 -0.911446 0.457665 0.459755 0.468871 -0.916955 0.461065 -0.942716 0.444851 0.459286 0.444741 -0.898080 0.471482 -0.936776 0.445501 0.444267 -0.913061 0.456759 0.459885 -0.898880 0.471514 0.472272 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 8.9114 0.5423 0.5402 0.5311 8.9170 0.5389 8.9427 0.5551 0.5407 0.5553 8.8981 0.5285 8.9368 0.5545 0.5557 8.9131 0.5432 0.5401 8.8989 0.5285 0.5277 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 -0.9114 0.4577 0.4598 0.4689 -0.9170 0.4611 -0.9427 0.4449 0.4593 0.4447 -0.8981 0.4715 -0.9368 0.4455 0.4443 -0.9131 0.4568 0.4599 -0.8989 0.4715 0.4723 1.6263 0.7752 0.8112 0.7656 1.6273 0.8158 1.5973 0.8306 0.7733 0.8275 1.6810 0.7991 1.5979 0.8289 0.8205 1.6228 0.7756 0.8115 1.6913 0.7631 0.8023 1.6263 0.7752 0.8112 0.7656 1.6273 0.8158 1.5973 0.8306 0.7733 0.8275 1.6810 0.7991 1.5979 0.8289 0.8205 1.6228 0.7756 0.8115 1.6913 0.7631 0.8023 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.7767 0.6801 0.1421 0.1287 0.7637 0.6423 0.7740 0.1788 0.1741 0.6826 0.6921 0.1481 0.1374 0.6523 0.1024 0.1282 0.1421 0.6892 0.7174 0.7774 0.6814 0.7609 0.6200 0 1 0 2 0 13 2 18 3 10 4 5 4 8 4 20 5 6 6 7 6 9 7 12 9 15 10 11 10 14 10 17 11 18 12 13 12 14 15 16 15 17 18 19 18 20 -0.007493677 -533.957906211070 -0.10565 -0.04421 -0.14986 0.85430 0.05073 0.90503 -1.78892 -0.40761 -2.19653 2.38040 6.05048 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:.2021,2.9577,-.2381;-.5763,3.2549,.239;-.1385,2.2938,-.8694;2.1738,-.7104,-1.8276;-2.4533,-.1343,-.0406;-1.8351,-.4303,.6726;-.6565,-.9177,1.8055;.0188,-.2185,1.6916;-2.8873,.6436,.3211;-.2617,-1.6869,1.3523;1.5123,-.7337,-1.1281;.7451,-.2211,-1.4653;1.3914,.9063,1.2545;.9759,1.6832,.8304;1.6492,.3558,.4973;.654,-2.9262,.3049;1.3957,-3.1352,.8794;.9997,-2.2284,-.2859;-.646,.809,-1.7561;-1.0171,.8538,-2.6429;-1.3648,.4541,-1.1714; 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 391.6120605217 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 3.207e-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 0.004 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:.2021,2.9577,-.2381;-.5763,3.2549,.239;-.1385,2.2938,-.8694;2.1738,-.7104,-1.8276;-2.4533,-.1343,-.0406;-1.8351,-.4303,.6726;-.6565,-.9177,1.8055;.0188,-.2185,1.6916;-2.8873,.6436,.3211;-.2617,-1.6869,1.3523;1.5123,-.7337,-1.1281;.7451,-.2211,-1.4653;1.3914,.9063,1.2545;.9759,1.6832,.8304;1.6492,.3558,.4973;.654,-2.9262,.3049;1.3957,-3.1352,.8794;.9997,-2.2284,-.2859;-.646,.809,-1.7561;-1.0171,.8538,-2.6429;-1.3648,.4541,-1.1714; 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 1539 GEPOL Volume 821.4829 GEPOL Surface-area 664.9608 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.2s -534.00931244 391.61206052 -925.62137296 -1516.07981065 590.45843769 -0.06667900 -1064.67968535 530.67037291 2.00629193 34.999985710944 34.999985710944 69.999971421888 -35.078804711226 -3.126240102026 -38.205044813252 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 -530.3626 -530.3070 -530.0618 -530.0388 -530.0176 -529.8185 -529.8058 -30.5750 -30.2236 -30.1157 -30.0526 -29.8445 -29.6313 -29.4195 -16.3665 -16.0688 -15.8793 -15.8258 -15.8083 -15.5992 -15.4835 -13.2092 -12.9056 -12.5945 -12.2391 -12.0754 -12.0362 -11.4623 -10.2501 -10.1528 -10.0031 -9.9467 -9.9085 -9.8031 -9.7132 2.9059 4.1476 4.7272 5.0202 5.3332 5.8991 7.1555 7.7867 8.1441 8.8215 8.9219 9.3806 9.4655 9.8542 22.3030 22.3694 23.0854 23.6358 23.7629 24.0255 24.9854 25.2285 25.7898 25.8548 26.0874 26.5728 27.1515 27.1659 27.6413 27.9913 28.4111 28.8131 28.9585 29.9729 30.6757 30.7971 31.2563 31.6539 32.0249 32.1832 32.9947 33.1244 33.7768 34.2976 34.3675 36.6227 37.2486 38.3069 39.6634 46.9728 47.7467 47.9703 48.1773 48.2483 48.3963 48.4260 48.4622 48.5622 48.6822 48.7097 48.8309 48.8681 48.9606 49.0024 49.1421 49.4167 49.4380 49.5870 50.7695 51.0078 51.3257 51.8963 53.5303 54.0211 54.2195 55.3137 55.9841 67.9253 68.4026 68.5963 68.9925 69.2349 70.0406 70.4029 73.3562 73.7864 74.3064 74.4729 74.9359 75.1315 75.8247 687.1282 688.9005 691.3761 693.7861 694.8829 695.1689 696.4447 -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 -0.911333 0.457580 0.459607 0.468994 -0.917150 0.461093 -0.943045 0.444691 0.459385 0.444908 -0.898111 0.471592 -0.936428 0.445256 0.444597 -0.912848 0.456772 0.459801 -0.899327 0.471433 0.472534 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 8.9113 0.5424 0.5404 0.5310 8.9171 0.5389 8.9430 0.5553 0.5406 0.5551 8.8981 0.5284 8.9364 0.5547 0.5554 8.9128 0.5432 0.5402 8.8993 0.5286 0.5275 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 -0.9113 0.4576 0.4596 0.4690 -0.9171 0.4611 -0.9430 0.4447 0.4594 0.4449 -0.8981 0.4716 -0.9364 0.4453 0.4446 -0.9128 0.4568 0.4598 -0.8993 0.4714 0.4725 1.6264 0.7752 0.8114 0.7656 1.6270 0.8158 1.5972 0.8309 0.7732 0.8275 1.6811 0.7990 1.5986 0.8290 0.8201 1.6234 0.7756 0.8116 1.6908 0.7632 0.8019 1.6264 0.7752 0.8114 0.7656 1.6270 0.8158 1.5972 0.8309 0.7732 0.8275 1.6811 0.7990 1.5986 0.8290 0.8201 1.6234 0.7756 0.8116 1.6908 0.7632 0.8019 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.7768 0.6804 0.1418 0.1289 0.7635 0.6413 0.7739 0.1792 0.1750 0.6824 0.6912 0.1486 0.1384 0.6520 0.1023 0.1289 0.1422 0.6896 0.7173 0.7775 0.6809 0.7609 0.6191 0 1 0 2 0 13 2 18 3 10 4 5 4 8 4 20 5 6 6 7 6 9 7 12 9 15 10 11 10 14 10 17 11 18 12 13 12 14 15 16 15 17 18 19 18 20 -0.007508772 -533.957952195879 -0.10853 -0.04350 -0.15203 0.82080 0.04692 0.86771 -1.81673 -0.40619 -2.22291 2.39111 6.07771 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:.1879,2.9536,-.2356;-.5937,3.2289,.2513;-.1443,2.2888,-.8704;2.1764,-.7223,-1.829;-2.4465,-.1264,-.0405;-1.8293,-.4247,.673;-.6553,-.9112,1.8061;.0244,-.2155,1.6943;-2.8824,.6499,.3229;-.2608,-1.6821,1.3543;1.5185,-.7306,-1.1259;.7512,-.2201,-1.4664;1.3962,.9075,1.2548;.9767,1.6814,.8294;1.6559,.3579,.4975;.6439,-2.9185,.3025;1.3867,-3.1357,.8732;.9941,-2.2212,-.2867;-.6421,.8042,-1.7612;-1.0148,.8518,-2.647;-1.3615,.454,-1.1736; 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 391.9009647440 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 3.194e-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 0.009 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:.1879,2.9536,-.2356;-.5937,3.2289,.2513;-.1443,2.2888,-.8704;2.1764,-.7223,-1.829;-2.4465,-.1264,-.0405;-1.8293,-.4247,.673;-.6553,-.9112,1.8061;.0244,-.2155,1.6943;-2.8824,.6499,.3229;-.2608,-1.6821,1.3543;1.5185,-.7306,-1.1259;.7512,-.2201,-1.4664;1.3962,.9075,1.2548;.9767,1.6814,.8294;1.6559,.3579,.4975;.6439,-2.9185,.3025;1.3867,-3.1357,.8732;.9941,-2.2212,-.2867;-.6421,.8042,-1.7612;-1.0148,.8518,-2.647;-1.3615,.454,-1.1736; 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 821.1498 GEPOL Surface-area 664.5893 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.2s -534.00943075 391.90096474 -925.91039550 -1516.65911406 590.74871857 -0.06664664 -1064.67879613 530.66936538 2.00629406 34.999990541418 34.999990541418 69.999981082836 -35.078548673902 -3.126342657902 -38.204891331804 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 -530.3584 -530.3053 -530.0626 -530.0493 -530.0231 -529.8205 -529.8066 -30.5738 -30.2238 -30.1145 -30.0502 -29.8440 -29.6281 -29.4170 -16.3724 -16.0715 -15.8745 -15.8195 -15.8040 -15.5908 -15.4814 -13.2094 -12.9135 -12.5894 -12.2430 -12.0809 -12.0389 -11.4606 -10.2499 -10.1490 -10.0017 -9.9473 -9.9084 -9.8047 -9.7110 2.9031 4.1405 4.7232 5.0313 5.3365 5.8978 7.1646 7.7884 8.1484 8.8309 8.9249 9.3836 9.4685 9.8713 22.2958 22.3611 23.0758 23.6391 23.7479 24.0190 24.9735 25.2299 25.7897 25.8517 26.0817 26.5550 27.1506 27.1660 27.6426 27.9866 28.4274 28.8331 28.9754 29.9689 30.6834 30.7843 31.2454 31.6631 32.0549 32.1782 32.9950 33.0956 33.8101 34.3268 34.3914 36.6498 37.2468 38.3008 39.6699 46.9754 47.7608 47.9702 48.1839 48.2412 48.3958 48.4240 48.4632 48.5626 48.6827 48.7137 48.8298 48.8671 48.9580 49.0043 49.1421 49.4241 49.4407 49.5812 50.7727 50.9991 51.3257 51.8891 53.5183 54.0173 54.2102 55.3147 55.9788 67.9230 68.3758 68.5964 69.0085 69.2536 70.0627 70.4217 73.3682 73.7911 74.2959 74.4859 74.9634 75.1166 75.8788 687.1347 688.9076 691.3840 693.8075 694.8931 695.1905 696.4694 -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 -0.911518 0.457556 0.459530 0.469068 -0.917455 0.461280 -0.943367 0.444671 0.459436 0.445140 -0.898006 0.471716 -0.936101 0.445034 0.444843 -0.912911 0.456820 0.459802 -0.899716 0.471400 0.472778 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 8.9115 0.5424 0.5405 0.5309 8.9175 0.5387 8.9434 0.5553 0.5406 0.5549 8.8980 0.5283 8.9361 0.5550 0.5552 8.9129 0.5432 0.5402 8.8997 0.5286 0.5272 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 -0.9115 0.4576 0.4595 0.4691 -0.9175 0.4613 -0.9434 0.4447 0.4594 0.4451 -0.8980 0.4717 -0.9361 0.4450 0.4448 -0.9129 0.4568 0.4598 -0.8997 0.4714 0.4728 1.6262 0.7752 0.8116 0.7655 1.6267 0.8156 1.5972 0.8309 0.7732 0.8273 1.6815 0.7988 1.5991 0.8291 0.8199 1.6237 0.7755 0.8117 1.6904 0.7632 0.8016 1.6262 0.7752 0.8116 0.7655 1.6267 0.8156 1.5972 0.8309 0.7732 0.8273 1.6815 0.7988 1.5991 0.8291 0.8199 1.6237 0.7755 0.8117 1.6904 0.7632 0.8016 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.7768 0.6802 0.1416 0.1293 0.7634 0.6404 0.7738 0.1797 0.1758 0.6822 0.6904 0.1488 0.1391 0.6517 0.1022 0.1296 0.1423 0.6899 0.7172 0.7775 0.6803 0.7609 0.6181 0 1 0 2 0 13 2 18 3 10 4 5 4 8 4 20 5 6 6 7 6 9 7 12 9 15 10 11 10 14 10 17 11 18 12 13 12 14 15 16 15 17 18 19 18 20 -0.007521472 -533.957994133238 -0.10534 -0.04123 -0.14657 0.77736 0.04270 0.82005 -1.81253 -0.40558 -2.21811 2.36938 6.02249 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:.1464,2.9397,-.2249;-.6445,3.1557,.2857;-.1609,2.2719,-.8702;2.1832,-.7522,-1.8325;-2.4271,-.1063,-.0381;-1.8112,-.4014,.6792;-.648,-.8933,1.8106;.0397,-.204,1.6995;-2.8672,.6703,.321;-.2602,-1.6677,1.3561;1.5348,-.7244,-1.1212;.768,-.2195,-1.4708;1.4118,.9114,1.2551;.9778,1.6774,.8301;1.6744,.3642,.4971;.6158,-2.8967,.2941;1.359,-3.1385,.8567;.979,-2.2005,-.29;-.6308,.7905,-1.7749;-1.008,.8441,-2.6586;-1.3508,.4489,-1.1811; 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 392.6880258992 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 3.165e-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:.1464,2.9397,-.2249;-.6445,3.1557,.2857;-.1609,2.2719,-.8702;2.1832,-.7522,-1.8325;-2.4271,-.1063,-.0381;-1.8112,-.4014,.6792;-.648,-.8933,1.8106;.0397,-.204,1.6995;-2.8672,.6703,.321;-.2602,-1.6677,1.3561;1.5348,-.7244,-1.1212;.768,-.2195,-1.4708;1.4118,.9114,1.2551;.9778,1.6774,.8301;1.6744,.3642,.4971;.6158,-2.8967,.2941;1.359,-3.1385,.8567;.979,-2.2005,-.29;-.6308,.7905,-1.7749;-1.008,.8441,-2.6586;-1.3508,.4489,-1.1811; 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 820.3321 GEPOL Surface-area 663.3850 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.2s -534.00970291 392.68802590 -926.69772881 -1518.21823010 591.52050129 -0.06687273 -1064.65559278 530.64588987 2.00633909 35.000004006392 35.000004006392 70.000008012784 -35.075891100553 -3.126490613909 -38.202381714462 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 -530.3456 -530.3106 -530.0612 -530.0389 -530.0190 -529.8314 -529.7920 -30.5706 -30.2232 -30.1021 -30.0298 -29.8348 -29.6130 -29.4023 -16.3855 -16.0767 -15.8554 -15.7963 -15.7733 -15.5743 -15.4850 -13.2090 -12.9222 -12.5690 -12.2502 -12.0857 -12.0387 -11.4571 -10.2503 -10.1424 -9.9946 -9.9334 -9.8999 -9.8018 -9.7070 2.8896 4.1145 4.7090 5.0576 5.3501 5.8899 7.1877 7.7920 8.1564 8.8519 8.9368 9.3886 9.4823 9.9049 22.2831 22.3422 23.0553 23.6439 23.7183 24.0078 24.9480 25.2372 25.7822 25.8602 26.0685 26.4863 27.1487 27.1692 27.6389 27.9716 28.4637 28.8744 29.0147 29.9447 30.7144 30.7536 31.2358 31.6828 32.1336 32.1652 33.0051 33.0209 33.9038 34.3496 34.5061 36.7110 37.2440 38.3032 39.7102 46.9723 47.8091 47.9754 48.2051 48.2322 48.4019 48.4151 48.4671 48.5756 48.6872 48.7370 48.8289 48.8774 48.9539 49.0137 49.1502 49.4434 49.4632 49.5776 50.7729 50.9814 51.3159 51.8637 53.4872 53.9983 54.1877 55.3054 55.9675 67.9055 68.2716 68.5926 69.0564 69.2964 70.1290 70.4583 73.3938 73.8011 74.2664 74.5063 74.9758 75.1120 75.9790 687.1498 688.9351 691.4196 693.8719 694.9213 695.2576 696.5376 -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 -0.911000 0.456882 0.458960 0.469394 -0.918061 0.461469 -0.944075 0.444499 0.459460 0.445579 -0.897861 0.472124 -0.935446 0.444592 0.445558 -0.912908 0.456744 0.459861 -0.900413 0.471345 0.473299 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 8.9110 0.5431 0.5410 0.5306 8.9181 0.5385 8.9441 0.5555 0.5405 0.5544 8.8979 0.5279 8.9354 0.5554 0.5544 8.9129 0.5433 0.5401 8.9004 0.5287 0.5267 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 -0.9110 0.4569 0.4590 0.4694 -0.9181 0.4615 -0.9441 0.4445 0.4595 0.4456 -0.8979 0.4721 -0.9354 0.4446 0.4456 -0.9129 0.4567 0.4599 -0.9004 0.4713 0.4733 1.6265 0.7758 0.8125 0.7653 1.6258 0.8155 1.5970 0.8310 0.7733 0.8271 1.6824 0.7983 1.6002 0.8294 0.8192 1.6244 0.7756 0.8119 1.6897 0.7634 0.8009 1.6265 0.7758 0.8125 0.7653 1.6258 0.8155 1.5970 0.8310 0.7733 0.8271 1.6824 0.7983 1.6002 0.8294 0.8192 1.6244 0.7756 0.8119 1.6897 0.7634 0.8009 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.7772 0.6798 0.1414 0.1305 0.7630 0.6380 0.7737 0.1808 0.1780 0.6817 0.6880 0.1495 0.1413 0.6512 0.1017 0.1318 0.1424 0.6904 0.7171 0.7775 0.6782 0.7609 0.6161 0 1 0 2 0 13 2 18 3 10 4 5 4 8 4 20 5 6 6 7 6 9 7 12 9 15 10 11 10 14 10 17 11 18 12 13 12 14 15 16 15 17 18 19 18 20 -0.007559735 -533.958049911843 -0.10623 -0.03287 -0.13910 0.67180 0.03304 0.70484 -1.81386 -0.40837 -2.22222 2.33547 5.93630 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:.1407,2.9327,-.2188;-.649,3.1571,.2837;-.1681,2.2673,-.8655;2.1842,-.7527,-1.8327;-2.4261,-.1046,-.0377;-1.8104,-.4003,.6796;-.646,-.8905,1.8108;.0427,-.2019,1.7014;-2.8619,.6757,.3193;-.2598,-1.666,1.3564;1.5364,-.7254,-1.1222;.7699,-.2207,-1.4722;1.4147,.9118,1.2555;.9792,1.6781,.8333;1.6757,.365,.4969;.6128,-2.8945,.2919;1.3542,-3.139,.8552;.9778,-2.1985,-.2916;-.6296,.7882,-1.7767;-1.0071,.8417,-2.6603;-1.3492,.4461,-1.1831; 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 392.8354649331 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 3.165e-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:.1407,2.9327,-.2188;-.649,3.1571,.2837;-.1681,2.2673,-.8655;2.1842,-.7527,-1.8327;-2.4261,-.1046,-.0377;-1.8104,-.4003,.6796;-.646,-.8905,1.8108;.0427,-.2019,1.7014;-2.8619,.6757,.3193;-.2598,-1.666,1.3564;1.5364,-.7254,-1.1222;.7699,-.2207,-1.4722;1.4147,.9118,1.2555;.9792,1.6781,.8333;1.6757,.365,.4969;.6128,-2.8945,.2919;1.3542,-3.139,.8552;.9778,-2.1985,-.2916;-.6296,.7882,-1.7767;-1.0071,.8417,-2.6603;-1.3492,.4461,-1.1831; 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 820.0677 GEPOL Surface-area 663.0797 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.2s -534.00973883 392.83546493 -926.84520376 -1518.52486873 591.67966497 -0.06679007 -1064.67612291 530.66638408 2.00630029 35.000005740888 35.000005740888 70.000011481776 -35.078041387889 -3.126665923916 -38.204707311804 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 -530.3525 -530.3116 -530.0625 -530.0614 -530.0252 -529.8273 -529.7980 -30.5773 -30.2299 -30.1062 -30.0475 -29.8376 -29.6216 -29.4017 -16.3929 -16.0842 -15.8633 -15.8033 -15.7918 -15.5786 -15.4916 -13.2145 -12.9204 -12.5786 -12.2483 -12.0883 -12.0387 -11.4593 -10.2548 -10.1467 -9.9946 -9.9477 -9.9008 -9.8019 -9.7048 2.8927 4.1186 4.7096 5.0696 5.3567 5.8941 7.1943 7.7958 8.1636 8.8575 8.9459 9.3907 9.4858 9.9025 22.2840 22.3490 23.0561 23.6380 23.7214 24.0116 24.9466 25.2386 25.7833 25.8641 26.0644 26.4995 27.1551 27.1680 27.6337 27.9659 28.4659 28.8703 29.0136 29.9307 30.7195 30.7566 31.2468 31.6841 32.1376 32.1733 32.9977 33.0361 33.9133 34.3540 34.5143 36.7172 37.2431 38.2974 39.6932 46.9688 47.8070 47.9735 48.2057 48.2316 48.3978 48.4118 48.4659 48.5761 48.6822 48.7244 48.8269 48.8745 48.9490 49.0126 49.1475 49.4255 49.4485 49.5775 50.7834 50.9961 51.3133 51.8700 53.4839 53.9968 54.1849 55.2847 55.9647 67.9282 68.3476 68.6129 69.0497 69.3278 70.1268 70.4701 73.4099 73.8475 74.2996 74.5198 74.9944 75.1144 75.9660 687.1481 688.9372 691.4184 693.8795 694.9185 695.2534 696.5317 -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 -0.911773 0.457151 0.459307 0.469389 -0.918055 0.461470 -0.944444 0.444590 0.459438 0.445712 -0.897900 0.472207 -0.935595 0.445095 0.445486 -0.913263 0.456811 0.460029 -0.900459 0.471443 0.473359 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 8.9118 0.5428 0.5407 0.5306 8.9181 0.5385 8.9444 0.5554 0.5406 0.5543 8.8979 0.5278 8.9356 0.5549 0.5545 8.9133 0.5432 0.5400 8.9005 0.5286 0.5266 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 -0.9118 0.4572 0.4593 0.4694 -0.9181 0.4615 -0.9444 0.4446 0.4594 0.4457 -0.8979 0.4722 -0.9356 0.4451 0.4455 -0.9133 0.4568 0.4600 -0.9005 0.4714 0.4734 1.6257 0.7755 0.8122 0.7652 1.6259 0.8155 1.5966 0.8310 0.7733 0.8269 1.6823 0.7982 1.6002 0.8289 0.8192 1.6240 0.7755 0.8117 1.6897 0.7633 0.8009 1.6257 0.7755 0.8122 0.7652 1.6259 0.8155 1.5966 0.8310 0.7733 0.8269 1.6823 0.7982 1.6002 0.8289 0.8192 1.6240 0.7755 0.8117 1.6897 0.7633 0.8009 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.7769 0.6793 0.1413 0.1307 0.7630 0.6381 0.7737 0.1807 0.1779 0.6814 0.6878 0.1497 0.1414 0.6512 0.1014 0.1320 0.1423 0.6900 0.7173 0.7774 0.6778 0.7608 0.6161 0 1 0 2 0 13 2 18 3 10 4 5 4 8 4 20 5 6 6 7 6 9 7 12 9 15 10 11 10 14 10 17 11 18 12 13 12 14 15 16 15 17 18 19 18 20 -0.007563130 -533.958076640947 -0.10627 -0.03274 -0.13901 0.67963 0.03482 0.71445 -1.81871 -0.41008 -2.22879 2.34462 5.95956 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:.1095,2.9184,-.2042;-.6844,3.1149,.3025;-.1833,2.2528,-.8589;2.1884,-.7713,-1.8363;-2.4151,-.0921,-.0355;-1.7997,-.3856,.6837;-.6379,-.8769,1.8138;.0549,-.1918,1.7054;-2.845,.695,.3144;-.2585,-1.6546,1.3564;1.5472,-.7243,-1.1211;.7811,-.2227,-1.4761;1.4263,.9166,1.2562;.9799,1.6775,.8357;1.6884,.3696,.4984;.594,-2.8809,.2842;1.3324,-3.1407,.8446;.9676,-2.1861,-.2961;-.6216,.7782,-1.7859;-1.0016,.8335,-2.6684;-1.3414,.44,-1.19; 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 393.3699676711 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 3.158e-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:.1095,2.9184,-.2042;-.6844,3.1149,.3025;-.1833,2.2528,-.8589;2.1884,-.7713,-1.8363;-2.4151,-.0921,-.0355;-1.7997,-.3856,.6837;-.6379,-.8769,1.8138;.0549,-.1918,1.7054;-2.845,.695,.3144;-.2585,-1.6546,1.3564;1.5472,-.7243,-1.1211;.7811,-.2227,-1.4761;1.4263,.9166,1.2562;.9799,1.6775,.8357;1.6884,.3696,.4984;.594,-2.8809,.2842;1.3324,-3.1407,.8446;.9676,-2.1861,-.2961;-.6216,.7782,-1.7859;-1.0016,.8335,-2.6684;-1.3414,.44,-1.19; 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 1537 GEPOL Volume 819.4855 GEPOL Surface-area 662.1958 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.2s -534.00986709 393.36996767 -927.37983476 -1519.57930063 592.19946586 -0.06699553 -1064.67353477 530.66366767 2.00630569 35.000011350198 35.000011350198 70.000022700397 -35.077953670555 -3.126833549197 -38.204787219752 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 -530.3517 -530.3132 -530.0615 -530.0553 -530.0222 -529.8296 -529.7910 -30.5799 -30.2332 -30.1021 -30.0475 -29.8340 -29.6199 -29.3932 -16.4002 -16.0892 -15.8615 -15.8004 -15.7878 -15.5779 -15.5029 -13.2177 -12.9181 -12.5712 -12.2487 -12.0892 -12.0372 -11.4607 -10.2573 -10.1448 -9.9922 -9.9455 -9.8962 -9.7993 -9.7005 2.8848 4.1050 4.7019 5.0962 5.3807 5.8961 7.2134 7.7982 8.1732 8.8710 8.9610 9.3963 9.5001 9.9093 22.2799 22.3477 23.0532 23.6318 23.7219 24.0177 24.9364 25.2438 25.7780 25.8766 26.0565 26.4740 27.1575 27.1706 27.6218 27.9497 28.4877 28.8821 29.0364 29.8999 30.7395 30.7471 31.2611 31.6889 32.1455 32.2198 33.0012 33.0057 33.9793 34.3793 34.5866 36.7571 37.2505 38.2927 39.7108 46.9555 47.8355 47.9747 48.2117 48.2324 48.3998 48.4079 48.4682 48.5889 48.6843 48.7288 48.8246 48.8806 48.9422 49.0169 49.1540 49.4210 49.4530 49.5806 50.7887 51.0022 51.3004 51.8637 53.4709 53.9871 54.1737 55.2619 55.9574 67.9371 68.3563 68.6288 69.0709 69.3657 70.1650 70.4917 73.4340 73.8768 74.3286 74.5461 75.0087 75.1304 75.9809 687.1532 688.9589 691.4349 693.9296 694.9253 695.2837 696.5600 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 -0.911475 0.457171 0.458910 0.469535 -0.918272 0.461441 -0.945130 0.444561 0.459407 0.445945 -0.897814 0.472389 -0.935412 0.445365 0.445715 -0.913649 0.456813 0.460141 -0.900704 0.471499 0.473565 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 8.9115 0.5428 0.5411 0.5305 8.9183 0.5386 8.9451 0.5554 0.5406 0.5541 8.8978 0.5276 8.9354 0.5546 0.5543 8.9136 0.5432 0.5399 8.9007 0.5285 0.5264 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 -0.9115 0.4572 0.4589 0.4695 -0.9183 0.4614 -0.9451 0.4446 0.4594 0.4459 -0.8978 0.4724 -0.9354 0.4454 0.4457 -0.9136 0.4568 0.4601 -0.9007 0.4715 0.4736 1.6262 0.7756 0.8127 0.7651 1.6255 0.8156 1.5959 0.8311 0.7734 0.8268 1.6827 0.7980 1.6007 0.8287 0.8189 1.6238 0.7755 0.8119 1.6895 0.7633 0.8005 1.6262 0.7756 0.8127 0.7651 1.6255 0.8156 1.5959 0.8311 0.7734 0.8268 1.6827 0.7980 1.6007 0.8287 0.8189 1.6238 0.7755 0.8119 1.6895 0.7633 0.8005 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.7767 0.6792 0.1417 0.1313 0.7629 0.6373 0.7736 0.1809 0.1787 0.6809 0.6865 0.1503 0.1425 0.6511 0.1005 0.1336 0.1422 0.6893 0.7179 0.7773 0.6763 0.7607 0.6155 0 1 0 2 0 13 2 18 3 10 4 5 4 8 4 20 5 6 6 7 6 9 7 12 9 15 10 11 10 14 10 17 11 18 12 13 12 14 15 16 15 17 18 19 18 20 -0.007588475 -533.958107517873 -0.10495 -0.02840 -0.13335 0.62658 0.03374 0.66031 -1.83092 -0.41294 -2.24386 2.34280 5.95492 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:.1061,2.9178,-.2002;-.6891,3.1108,.3058;-.1828,2.2525,-.8567;2.1886,-.7722,-1.8376;-2.4165,-.0921,-.0339;-1.7996,-.3825,.6848;-.6351,-.8757,1.8145;.056,-.1898,1.7042;-2.8391,.7009,.3108;-.2578,-1.6523,1.3547;1.5474,-.7272,-1.1226;.7818,-.224,-1.4764;1.4273,.9196,1.2561;.9766,1.6786,.836;1.6893,.3717,.4991;.5931,-2.8818,.2828;1.3293,-3.1417,.8447;.968,-2.1879,-.2975;-.6213,.7776,-1.7856;-1.0005,.8309,-2.6685;-1.3405,.4364,-1.1913; 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 393.3344747665 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 3.167e-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:.1061,2.9178,-.2002;-.6891,3.1108,.3058;-.1828,2.2525,-.8567;2.1886,-.7722,-1.8376;-2.4165,-.0921,-.0339;-1.7996,-.3825,.6848;-.6351,-.8757,1.8145;.056,-.1898,1.7042;-2.8391,.7009,.3108;-.2578,-1.6523,1.3547;1.5474,-.7272,-1.1226;.7818,-.224,-1.4764;1.4273,.9196,1.2561;.9766,1.6786,.836;1.6893,.3717,.4991;.5931,-2.8818,.2828;1.3293,-3.1417,.8447;.968,-2.1879,-.2975;-.6213,.7776,-1.7856;-1.0005,.8309,-2.6685;-1.3405,.4364,-1.1913; 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 1533 GEPOL Volume 819.5154 GEPOL Surface-area 662.2754 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.2s -534.00983948 393.33447477 -927.34431424 -1519.49190713 592.14759288 -0.06720169 -1064.67723100 530.66739153 2.00629857 35.000011394603 35.000011394603 70.000022789206 -35.078449958171 -3.126809899461 -38.205259857632 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 -530.3542 -530.3113 -530.0628 -530.0581 -530.0173 -529.8297 -529.7889 -30.5821 -30.2355 -30.1053 -30.0515 -29.8361 -29.6232 -29.3965 -16.3992 -16.0893 -15.8641 -15.8056 -15.7949 -15.5811 -15.5101 -13.2166 -12.9127 -12.5728 -12.2489 -12.0870 -12.0412 -11.4645 -10.2588 -10.1459 -9.9929 -9.9473 -9.8968 -9.7983 -9.7033 2.8809 4.1021 4.7023 5.1010 5.3889 5.8947 7.2140 7.7966 8.1731 8.8677 8.9624 9.3969 9.5061 9.8970 22.2818 22.3538 23.0585 23.6325 23.7283 24.0217 24.9454 25.2472 25.7754 25.8836 26.0594 26.4741 27.1571 27.1714 27.6188 27.9449 28.4814 28.8725 29.0364 29.8826 30.7368 30.7532 31.2789 31.6822 32.1431 32.2282 32.9969 33.0073 33.9841 34.3904 34.5754 36.7543 37.2617 38.2952 39.7315 46.9496 47.8381 47.9737 48.2111 48.2306 48.3984 48.4080 48.4663 48.5909 48.6840 48.7271 48.8233 48.8806 48.9409 49.0161 49.1557 49.4206 49.4518 49.5852 50.7827 50.9997 51.2871 51.8622 53.4760 53.9888 54.1784 55.2589 55.9611 67.9394 68.3525 68.6337 69.0702 69.3656 70.1746 70.4918 73.4342 73.8814 74.3465 74.5547 75.0038 75.1437 75.9322 687.1476 688.9665 691.4259 693.9395 694.9221 695.2763 696.5515 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 -0.911235 0.457305 0.458981 0.469483 -0.918106 0.461283 -0.945134 0.444506 0.459373 0.445862 -0.897871 0.472320 -0.935414 0.445538 0.445548 -0.913792 0.456770 0.460164 -0.900503 0.471540 0.473382 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 8.9112 0.5427 0.5410 0.5305 8.9181 0.5387 8.9451 0.5555 0.5406 0.5541 8.8979 0.5277 8.9354 0.5545 0.5545 8.9138 0.5432 0.5398 8.9005 0.5285 0.5266 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 -0.9112 0.4573 0.4590 0.4695 -0.9181 0.4613 -0.9451 0.4445 0.4594 0.4459 -0.8979 0.4723 -0.9354 0.4455 0.4455 -0.9138 0.4568 0.4602 -0.9005 0.4715 0.4734 1.6267 0.7755 0.8127 0.7652 1.6257 0.8157 1.5957 0.8313 0.7734 0.8270 1.6824 0.7980 1.6006 0.8286 0.8189 1.6235 0.7755 0.8119 1.6897 0.7632 0.8007 1.6267 0.7755 0.8127 0.7652 1.6257 0.8157 1.5957 0.8313 0.7734 0.8270 1.6824 0.7980 1.6006 0.8286 0.8189 1.6235 0.7755 0.8119 1.6897 0.7632 0.8007 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.7766 0.6793 0.1422 0.1310 0.7630 0.6379 0.7736 0.1805 0.1784 0.6809 0.6867 0.1503 0.1424 0.6512 0.1337 0.1421 0.6886 0.7184 0.7774 0.6762 0.7607 0.6161 0 1 0 2 0 13 2 18 3 10 4 5 4 8 4 20 5 6 6 7 6 9 7 12 9 15 10 11 10 17 11 18 12 13 12 14 15 16 15 17 18 19 18 20 -0.007589566 -533.958121478304 -0.10127 -0.02870 -0.12996 0.62846 0.03796 0.66641 -1.83955 -0.41418 -2.25374 2.35379 5.98286 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:.1061,2.9178,-.2002;-.6891,3.1108,.3058;-.1828,2.2525,-.8567;2.1886,-.7722,-1.8376;-2.4165,-.0921,-.0339;-1.7996,-.3825,.6848;-.6351,-.8757,1.8145;.056,-.1898,1.7042;-2.8391,.7009,.3108;-.2578,-1.6523,1.3547;1.5474,-.7272,-1.1226;.7818,-.224,-1.4764;1.4273,.9196,1.2561;.9766,1.6786,.836;1.6893,.3717,.4991;.5931,-2.8818,.2828;1.3293,-3.1417,.8447;.968,-2.1879,-.2975;-.6213,.7776,-1.7856;-1.0005,.8309,-2.6685;-1.3405,.4364,-1.1913; 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 393.3344747665 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 3.167e-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 0.027 sec Total time needed 0.033 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:.1061,2.9178,-.2002;-.6891,3.1108,.3058;-.1828,2.2525,-.8567;2.1886,-.7722,-1.8376;-2.4165,-.0921,-.0339;-1.7996,-.3825,.6848;-.6351,-.8757,1.8145;.056,-.1898,1.7042;-2.8391,.7009,.3108;-.2578,-1.6523,1.3547;1.5474,-.7272,-1.1226;.7818,-.224,-1.4764;1.4273,.9196,1.2561;.9766,1.6786,.836;1.6893,.3717,.4991;.5931,-2.8818,.2828;1.3293,-3.1417,.8447;.968,-2.1879,-.2975;-.6213,.7776,-1.7856;-1.0005,.8309,-2.6685;-1.3405,.4364,-1.1913; 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 1533 GEPOL Volume 819.5154 GEPOL Surface-area 662.2754 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.2s -534.00982802 393.33447477 -927.34430279 -1519.49129521 592.14699243 -0.06720166 -1064.67640428 530.66657626 2.00630010 35.000011393110 35.000011393110 70.000022786221 -35.078427765798 -3.126809323177 -38.205237088976 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 -530.3525 -530.3114 -530.0620 -530.0571 -530.0142 -529.8307 -529.7861 -30.5814 -30.2348 -30.1044 -30.0513 -29.8352 -29.6229 -29.3955 -16.3988 -16.0888 -15.8635 -15.8048 -15.7944 -15.5809 -15.5094 -13.2162 -12.9121 -12.5724 -12.2485 -12.0864 -12.0406 -11.4641 -10.2583 -10.1457 -9.9926 -9.9472 -9.8955 -9.7978 -9.7026 2.8813 4.1024 4.7028 5.1012 5.3892 5.8951 7.2143 7.7969 8.1734 8.8683 8.9625 9.3972 9.5065 9.8977 22.2822 22.3541 23.0590 23.6328 23.7287 24.0222 24.9463 25.2475 25.7758 25.8842 26.0599 26.4743 27.1575 27.1720 27.6195 27.9453 28.4817 28.8729 29.0369 29.8826 30.7374 30.7535 31.2791 31.6828 32.1436 32.2288 32.9973 33.0079 33.9846 34.3910 34.5758 36.7549 37.2621 38.2953 39.7320 46.9500 47.8386 47.9744 48.2118 48.2311 48.3985 48.4083 48.4669 48.5914 48.6842 48.7275 48.8241 48.8814 48.9413 49.0164 49.1564 49.4207 49.4525 49.5858 50.7831 51.0001 51.2874 51.8626 53.4765 53.9892 54.1791 55.2591 55.9615 67.9398 68.3528 68.6340 69.0708 69.3660 70.1753 70.4923 73.4346 73.8814 74.3466 74.5555 75.0044 75.1445 75.9330 687.1484 688.9681 691.4268 693.9405 694.9224 695.2779 696.5529 -0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 O H H H O H O H H H O H O H H O H H O H H -0.911211 0.457305 0.458983 0.469483 -0.918093 0.461264 -0.945105 0.444499 0.459365 0.445838 -0.897882 0.472317 -0.935439 0.445554 0.445545 -0.913763 0.456769 0.460142 -0.900478 0.471529 0.473377 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 8.9112 0.5427 0.5410 0.5305 8.9181 0.5387 8.9451 0.5555 0.5406 0.5542 8.8979 0.5277 8.9354 0.5544 0.5545 8.9138 0.5432 0.5399 8.9005 0.5285 0.5266 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 -0.9112 0.4573 0.4590 0.4695 -0.9181 0.4613 -0.9451 0.4445 0.4594 0.4458 -0.8979 0.4723 -0.9354 0.4456 0.4455 -0.9138 0.4568 0.4601 -0.9005 0.4715 0.4734 1.6267 0.7755 0.8127 0.7652 1.6257 0.8158 1.5957 0.8313 0.7734 0.8270 1.6824 0.7980 1.6005 0.8286 0.8189 1.6235 0.7756 0.8119 1.6897 0.7633 0.8007 1.6267 0.7755 0.8127 0.7652 1.6257 0.8158 1.5957 0.8313 0.7734 0.8270 1.6824 0.7980 1.6005 0.8286 0.8189 1.6235 0.7756 0.8119 1.6897 0.7633 0.8007 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.7766 0.6793 0.1422 0.1310 0.7630 0.6379 0.7736 0.1805 0.1784 0.6810 0.6867 0.1503 0.1424 0.6512 0.1337 0.1421 0.6886 0.7185 0.7774 0.6762 0.7607 0.6161 0 1 0 2 0 13 2 18 3 10 4 5 4 8 4 20 5 6 6 7 6 9 7 12 9 15 10 11 10 17 11 18 12 13 12 14 15 16 15 17 18 19 18 20 -0.007589566 -533.958110019475 -0.10127 -0.02866 -0.12993 0.62846 0.03804 0.66650 -1.83955 -0.41416 -2.25371 2.35378 5.98284