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:-1.4662,2.1582,-1.1601;-.8001,2.1724,-.4418;-2.2938,2.3799,-.7242;2.2126,1.189,-1.5029;-1.1418,-.3418,1.7158;-1.5122,-.5487,.8447;-1.5848,-.5765,-1.1937;-2.2608,-.8846,-1.8046;-.5981,.4508,1.5421;-1.574,.4032,-1.2742;2.2875,.7014,-.6765;1.8539,-.1681,-.86;.9973,-1.6366,-1.0708;.094,-1.295,-1.2143;.9868,-1.9461,-.1419;.8158,-2.2646,1.6367;.3583,-3.1079,1.7103;.1082,-1.5921,1.747;.3863,1.8196,.8341;1.1389,1.4293,.3219;.764,2.5154,1.3803; 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 392.2656780777 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 3.244e-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:-1.4662,2.1582,-1.1601;-.8001,2.1724,-.4418;-2.2938,2.3799,-.7242;2.2126,1.189,-1.5029;-1.1418,-.3418,1.7158;-1.5122,-.5487,.8447;-1.5848,-.5765,-1.1937;-2.2608,-.8846,-1.8046;-.5981,.4508,1.5421;-1.574,.4032,-1.2742;2.2875,.7014,-.6765;1.8539,-.1681,-.86;.9973,-1.6366,-1.0708;.094,-1.295,-1.2143;.9868,-1.9461,-.1419;.8158,-2.2646,1.6367;.3583,-3.1079,1.7103;.1082,-1.5921,1.747;.3863,1.8196,.8341;1.1389,1.4293,.3219;.764,2.5154,1.3803; 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 819.8302 GEPOL Surface-area 662.7057 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.2s -534.00938701 392.26567808 -926.27506509 -1517.58383647 591.30877138 -0.06119079 -1064.67622142 530.66683440 2.00629878 34.999961514485 34.999961514485 69.999923028970 -35.078566386814 -3.126281850413 -38.204848237227 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 -530.2996 -530.1886 -530.1158 -530.0546 -529.9762 -529.9731 -529.7794 -30.5279 -30.2068 -30.1530 -30.0351 -29.8272 -29.6174 -29.4402 -16.2630 -16.0538 -15.8617 -15.7964 -15.7641 -15.6568 -15.5901 -13.3456 -13.0121 -12.4613 -12.2043 -12.1247 -11.8900 -11.4032 -10.2090 -10.1526 -9.9905 -9.9785 -9.9218 -9.8216 -9.7431 2.9263 4.3793 4.4793 4.9414 5.2490 6.3212 6.7141 7.9687 8.0738 8.8281 8.9874 9.3288 9.5686 9.8672 22.2607 22.5710 22.7553 23.3888 24.1766 24.4932 24.8458 25.1747 25.4379 25.7438 26.2928 26.3893 26.9398 27.1744 27.4194 28.0185 28.3169 28.7430 29.4241 29.7960 30.3865 31.0789 31.2956 31.7040 32.0424 32.5127 33.1131 33.1617 33.6905 34.2560 35.1115 36.1703 37.2524 38.0990 39.3653 47.0100 47.6103 47.9066 48.2010 48.2847 48.3949 48.4547 48.4863 48.6086 48.6278 48.7379 48.8052 48.8771 48.9827 49.0025 49.1893 49.3132 49.4377 49.4695 50.7060 50.9783 51.5210 53.0713 53.5006 53.8884 54.3475 54.9562 55.3544 67.6252 68.2404 68.6088 69.2615 69.5288 70.0014 70.4746 73.5345 73.9224 74.3877 74.5421 74.9747 75.3552 75.6805 687.2201 688.9163 691.1455 694.2080 694.9286 695.1746 696.3757 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 -0.910022 0.462995 0.459857 0.458850 -0.927909 0.446909 -0.902562 0.465665 0.456912 0.461672 -0.916916 0.459410 -0.946420 0.451278 0.447438 -0.916427 0.456053 0.453789 -0.901020 0.470727 0.469719 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 8.9100 0.5370 0.5401 0.5411 8.9279 0.5531 8.9026 0.5343 0.5431 0.5383 8.9169 0.5406 8.9464 0.5487 0.5526 8.9164 0.5439 0.5462 8.9010 0.5293 0.5303 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 -0.9100 0.4630 0.4599 0.4589 -0.9279 0.4469 -0.9026 0.4657 0.4569 0.4617 -0.9169 0.4594 -0.9464 0.4513 0.4474 -0.9164 0.4561 0.4538 -0.9010 0.4707 0.4697 1.6332 0.8083 0.7731 0.7737 1.6148 0.8155 1.6657 0.7683 0.8132 0.8120 1.6260 0.8178 1.5961 0.8207 0.8265 1.6184 0.7764 0.8217 1.6858 0.8039 0.7647 1.6332 0.8083 0.7731 0.7737 1.6148 0.8155 1.6657 0.7683 0.8132 0.8120 1.6260 0.8178 1.5961 0.8207 0.8265 1.6184 0.7764 0.8217 1.6858 0.8039 0.7647 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.6715 0.7741 0.1589 0.1360 0.7744 0.7261 0.6904 0.1562 0.7664 0.6509 0.1269 0.1237 0.6427 0.1764 0.1760 0.6915 0.6814 0.1464 0.7781 0.6643 0.6246 0.7622 0 1 0 2 0 9 1 18 3 10 4 5 4 8 4 17 6 7 6 9 6 13 8 18 10 11 10 19 11 12 12 13 12 14 14 15 15 16 15 17 18 19 18 20 -0.007493221 -533.958078076786 -1.75676 -0.09460 -1.85136 1.06387 0.28426 1.34813 -0.48988 -0.02311 -0.51299 2.34695 5.96546 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:-1.4626,2.1538,-1.1609;-.8003,2.1694,-.439;-2.2914,2.3836,-.7293;2.216,1.1886,-1.5027;-1.1396,-.344,1.7148;-1.5109,-.5474,.8432;-1.5859,-.5791,-1.192;-2.2659,-.8867,-1.7985;-.5971,.4496,1.5424;-1.5759,.4005,-1.2725;2.2871,.7036,-.6744;1.8533,-.1658,-.8574;.9987,-1.6331,-1.0695;.0931,-1.2969,-1.213;.9865,-1.9464,-.1419;.8149,-2.2686,1.6366;.3517,-3.1092,1.7008;.1109,-1.5923,1.7482;.3876,1.8192,.8363;1.1411,1.4371,.3192;.7609,2.5215,1.3777; 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 392.3439541727 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 3.235e-02 Time for diagonalization 0.005 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.006 sec Total time needed 0.012 sec 0 1 pbeh-3c DEFGRID2 loosescf smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 cpcm smd true smdsolvent "WATER" 111.99579999999999 AuxInfo=1/0/N:1;11;5;7;13;16;19/rA:21nOHHHOHOHHHOHOHHOHHOHH/rB:s1;s1;;;s5;;s7;s5;s7;s4;s11;;s13;s13;;s16;s16;;s19;s19;/rC:-1.4626,2.1538,-1.1609;-.8003,2.1694,-.439;-2.2914,2.3836,-.7293;2.216,1.1886,-1.5027;-1.1396,-.344,1.7148;-1.5109,-.5474,.8432;-1.5859,-.5791,-1.192;-2.2659,-.8867,-1.7985;-.5971,.4496,1.5424;-1.5759,.4005,-1.2725;2.2871,.7036,-.6744;1.8533,-.1658,-.8574;.9987,-1.6331,-1.0695;.0931,-1.2969,-1.213;.9865,-1.9464,-.1419;.8149,-2.2686,1.6366;.3517,-3.1092,1.7008;.1109,-1.5923,1.7482;.3876,1.8192,.8363;1.1411,1.4371,.3192;.7609,2.5215,1.3777; 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 819.7891 GEPOL Surface-area 662.5851 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.2s -534.00945970 392.34395417 -926.35341387 -1517.75090746 591.39749359 -0.06120978 -1064.67635657 530.66689687 2.00629880 34.999962019247 34.999962019247 69.999924038494 -35.078560318796 -3.126351568053 -38.204911886849 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 -530.2928 -530.1914 -530.1167 -530.0562 -529.9730 -529.9705 -529.7841 -30.5265 -30.2069 -30.1522 -30.0360 -29.8255 -29.6154 -29.4424 -16.2579 -16.0548 -15.8598 -15.7913 -15.7628 -15.6520 -15.5875 -13.3476 -13.0164 -12.4646 -12.2053 -12.1251 -11.8919 -11.4028 -10.2039 -10.1529 -9.9922 -9.9787 -9.9230 -9.8177 -9.7453 2.9296 4.3791 4.4804 4.9427 5.2440 6.3274 6.7146 7.9734 8.0746 8.8373 8.9899 9.3348 9.5692 9.8786 22.2479 22.5635 22.7532 23.3888 24.1710 24.4878 24.8448 25.1692 25.4345 25.7471 26.3024 26.3840 26.9394 27.1711 27.4294 28.0245 28.3216 28.7471 29.4408 29.8083 30.3952 31.0795 31.2885 31.7131 32.0523 32.5113 33.0984 33.1502 33.6949 34.2601 35.1219 36.1731 37.2432 38.1145 39.3627 47.0226 47.6078 47.9114 48.2016 48.2836 48.3949 48.4552 48.4863 48.6089 48.6274 48.7374 48.8097 48.8788 48.9811 48.9958 49.1837 49.3147 49.4395 49.4659 50.7125 50.9859 51.5093 53.0842 53.4968 53.8878 54.3442 54.9561 55.3517 67.6311 68.2407 68.6293 69.2649 69.5487 70.0130 70.4645 73.5148 73.9340 74.4085 74.5314 74.9934 75.3339 75.7558 687.2266 688.9205 691.1605 694.2086 694.9473 695.1787 696.3894 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 -0.909964 0.462902 0.459874 0.458873 -0.928040 0.446857 -0.902656 0.465668 0.456929 0.461816 -0.917017 0.459552 -0.946232 0.451345 0.447371 -0.916468 0.456018 0.453827 -0.901145 0.470867 0.469623 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 8.9100 0.5371 0.5401 0.5411 8.9280 0.5531 8.9027 0.5343 0.5431 0.5382 8.9170 0.5404 8.9462 0.5487 0.5526 8.9165 0.5440 0.5462 8.9011 0.5291 0.5304 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 -0.9100 0.4629 0.4599 0.4589 -0.9280 0.4469 -0.9027 0.4657 0.4569 0.4618 -0.9170 0.4596 -0.9462 0.4513 0.4474 -0.9165 0.4560 0.4538 -0.9011 0.4709 0.4696 1.6333 0.8084 0.7731 0.7737 1.6148 0.8157 1.6657 0.7683 0.8131 0.8119 1.6260 0.8177 1.5964 0.8206 0.8266 1.6185 0.7764 0.8217 1.6855 0.8037 0.7648 1.6333 0.8084 0.7731 0.7737 1.6148 0.8157 1.6657 0.7683 0.8131 0.8119 1.6260 0.8177 1.5964 0.8206 0.8266 1.6185 0.7764 0.8217 1.6855 0.8037 0.7648 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.6713 0.7742 0.1592 0.1362 0.7744 0.7257 0.6905 0.1563 0.7664 0.6506 0.1268 0.1236 0.6425 0.1766 0.1761 0.6916 0.6815 0.1464 0.7781 0.6642 0.6242 0.7623 0 1 0 2 0 9 1 18 3 10 4 5 4 8 4 17 6 7 6 9 6 13 8 18 10 11 10 19 11 12 12 13 12 14 14 15 15 16 15 17 18 19 18 20 -0.007494067 -533.958109190251 -1.77135 -0.09445 -1.86580 1.08372 0.28364 1.36735 -0.50339 -0.02546 -0.52885 2.37287 6.03137 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:-1.4592,2.1466,-1.1653;-.796,2.1645,-.4438;-2.2862,2.3852,-.7329;2.2193,1.1922,-1.5007;-1.1365,-.3438,1.7142;-1.5061,-.5464,.8415;-1.5904,-.5841,-1.1847;-2.2756,-.891,-1.7858;-.5926,.4486,1.5413;-1.5766,.3953,-1.27;2.2866,.7089,-.6713;1.8524,-.1604,-.8548;1.0007,-1.6276,-1.0683;.0935,-1.2943,-1.2093;.9883,-1.9421,-.1412;.8097,-2.2742,1.635;.3445,-3.1144,1.6861;.1053,-1.5983,1.7459;.3881,1.8241,.8358;1.1435,1.4353,.3257;.7592,2.5331,1.3706; 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 392.4506148912 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 3.226e-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:-1.4592,2.1466,-1.1653;-.796,2.1645,-.4438;-2.2862,2.3852,-.7329;2.2193,1.1922,-1.5007;-1.1365,-.3438,1.7142;-1.5061,-.5464,.8415;-1.5904,-.5841,-1.1847;-2.2756,-.891,-1.7858;-.5926,.4486,1.5413;-1.5766,.3953,-1.27;2.2866,.7089,-.6713;1.8524,-.1604,-.8548;1.0007,-1.6276,-1.0683;.0935,-1.2943,-1.2093;.9883,-1.9421,-.1412;.8097,-2.2742,1.635;.3445,-3.1144,1.6861;.1053,-1.5983,1.7459;.3881,1.8241,.8358;1.1435,1.4353,.3257;.7592,2.5331,1.3706; 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 819.8147 GEPOL Surface-area 662.4152 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.2s -534.00956701 392.45061489 -926.46018190 -1517.95647834 591.49629644 -0.06119116 -1064.67443334 530.66486634 2.00630285 34.999959649187 34.999959649187 69.999919298375 -35.078275829050 -3.126429332387 -38.204705161437 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 -530.2893 -530.1926 -530.1190 -530.0565 -529.9729 -529.9697 -529.7895 -30.5254 -30.2068 -30.1530 -30.0362 -29.8239 -29.6125 -29.4456 -16.2545 -16.0588 -15.8568 -15.7823 -15.7614 -15.6448 -15.5800 -13.3514 -13.0223 -12.4682 -12.2064 -12.1261 -11.8993 -11.4057 -10.2038 -10.1554 -9.9881 -9.9761 -9.9219 -9.8190 -9.7486 2.9303 4.3780 4.4815 4.9451 5.2393 6.3384 6.7147 7.9849 8.0756 8.8492 8.9961 9.3388 9.5617 9.8880 22.2522 22.5559 22.7439 23.3865 24.1579 24.4888 24.8312 25.1667 25.4313 25.7460 26.3191 26.3769 26.9411 27.1745 27.4396 28.0193 28.3269 28.7535 29.4693 29.8217 30.3964 31.0897 31.2915 31.7229 32.0648 32.5132 33.0920 33.1631 33.7031 34.2723 35.1337 36.1864 37.2361 38.1256 39.3564 47.0167 47.6123 47.9069 48.1982 48.2812 48.3902 48.4527 48.4856 48.6093 48.6302 48.7419 48.8113 48.8796 48.9807 48.9967 49.1816 49.3124 49.4387 49.4601 50.7319 50.9951 51.4994 53.1196 53.4791 53.8930 54.3509 54.9544 55.3479 67.6583 68.2321 68.6285 69.2848 69.5546 70.0305 70.4656 73.5251 73.9152 74.4205 74.5826 75.0058 75.3148 75.7395 687.2311 688.9293 691.1936 694.2110 694.9733 695.1990 696.3960 -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 -0.909996 0.462816 0.459844 0.458867 -0.928233 0.446945 -0.902601 0.465745 0.456685 0.462029 -0.917089 0.459780 -0.945891 0.451267 0.447297 -0.916549 0.455955 0.453884 -0.901389 0.471060 0.469574 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 8.9100 0.5372 0.5402 0.5411 8.9282 0.5531 8.9026 0.5343 0.5433 0.5380 8.9171 0.5402 8.9459 0.5487 0.5527 8.9165 0.5440 0.5461 8.9014 0.5289 0.5304 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 -0.9100 0.4628 0.4598 0.4589 -0.9282 0.4469 -0.9026 0.4657 0.4567 0.4620 -0.9171 0.4598 -0.9459 0.4513 0.4473 -0.9165 0.4560 0.4539 -0.9014 0.4711 0.4696 1.6333 0.8085 0.7731 0.7737 1.6147 0.8160 1.6663 0.7683 0.8133 0.8117 1.6260 0.8174 1.5969 0.8205 0.8266 1.6184 0.7765 0.8217 1.6853 0.8034 0.7649 1.6333 0.8085 0.7731 0.7737 1.6147 0.8160 1.6663 0.7683 0.8133 0.8117 1.6260 0.8174 1.5969 0.8205 0.8266 1.6184 0.7765 0.8217 1.6853 0.8034 0.7649 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.6709 0.7743 0.1595 0.1368 0.7744 0.7247 0.6910 0.1566 0.7663 0.6501 0.1265 0.1233 0.6420 0.1769 0.1763 0.6919 0.6815 0.1466 0.7782 0.6639 0.6236 0.7623 0 1 0 2 0 9 1 18 3 10 4 5 4 8 4 17 6 7 6 9 6 13 8 18 10 11 10 19 11 12 12 13 12 14 14 15 15 16 15 17 18 19 18 20 -0.007500318 -533.958130148362 -1.76894 -0.09342 -1.86236 1.08831 0.28242 1.37073 -0.51485 -0.02883 -0.54368 2.37547 6.03797 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:-1.4531,2.1403,-1.1708;-.7914,2.1579,-.4476;-2.2797,2.3822,-.7402;2.2239,1.1967,-1.497;-1.1318,-.3448,1.7134;-1.5012,-.5452,.8396;-1.5949,-.5891,-1.1748;-2.285,-.8976,-1.7696;-.5892,.4488,1.5422;-1.5818,.3904,-1.2633;2.2883,.7139,-.667;1.8526,-.1549,-.8511;1.0029,-1.6213,-1.0678;.0951,-1.2893,-1.2072;.9901,-1.9379,-.1413;.8024,-2.2842,1.6294;.3313,-3.1215,1.6739;.1021,-1.604,1.7427;.3895,1.8283,.8361;1.1459,1.4452,.3225;.7561,2.5432,1.3658; 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 392.5651645734 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 3.216e-02 Time for diagonalization 0.005 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.006 sec Total time needed 0.012 sec 0 1 pbeh-3c DEFGRID2 loosescf smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 cpcm smd true smdsolvent "WATER" 111.99579999999999 AuxInfo=1/0/N:1;11;5;7;13;16;19/rA:21nOHHHOHOHHHOHOHHOHHOHH/rB:s1;s1;;;s5;;s7;s5;s7;s4;s11;;s13;s13;;s16;s16;;s19;s19;/rC:-1.4531,2.1403,-1.1708;-.7914,2.1579,-.4476;-2.2797,2.3822,-.7402;2.2239,1.1967,-1.497;-1.1318,-.3448,1.7134;-1.5012,-.5452,.8396;-1.5949,-.5891,-1.1748;-2.285,-.8976,-1.7696;-.5892,.4488,1.5422;-1.5818,.3904,-1.2633;2.2883,.7139,-.667;1.8526,-.1549,-.8511;1.0029,-1.6213,-1.0678;.0951,-1.2893,-1.2072;.9901,-1.9379,-.1413;.8024,-2.2842,1.6294;.3313,-3.1215,1.6739;.1021,-1.604,1.7427;.3895,1.8283,.8361;1.1459,1.4452,.3225;.7561,2.5432,1.3658; 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 819.5956 GEPOL Surface-area 662.1128 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.2s -534.00969850 392.56516457 -926.57486307 -1518.18171334 591.60685027 -0.06130066 -1064.67395250 530.66425400 2.00630426 34.999958739167 34.999958739167 69.999917478334 -35.078168047197 -3.126542594569 -38.204710641766 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 -530.2854 -530.1972 -530.1217 -530.0582 -529.9707 -529.9685 -529.7927 -30.5262 -30.2085 -30.1540 -30.0339 -29.8248 -29.6091 -29.4462 -16.2549 -16.0614 -15.8555 -15.7780 -15.7624 -15.6403 -15.5740 -13.3551 -13.0263 -12.4695 -12.2081 -12.1268 -11.9037 -11.4074 -10.1992 -10.1540 -9.9906 -9.9800 -9.9203 -9.8174 -9.7503 2.9328 4.3782 4.4824 4.9471 5.2417 6.3512 6.7143 7.9997 8.0777 8.8600 9.0033 9.3432 9.5549 9.8966 22.2450 22.5524 22.7369 23.3880 24.1527 24.4868 24.8289 25.1656 25.4257 25.7461 26.3180 26.3807 26.9422 27.1717 27.4452 28.0176 28.3341 28.7625 29.5097 29.8400 30.3985 31.1014 31.2870 31.7362 32.0827 32.5185 33.0816 33.1603 33.7120 34.2865 35.1397 36.1992 37.2426 38.1549 39.3527 47.0300 47.6145 47.9089 48.1992 48.2820 48.3905 48.4525 48.4888 48.6054 48.6306 48.7403 48.8129 48.8798 48.9760 48.9945 49.1825 49.3115 49.4363 49.4595 50.7368 50.9981 51.4999 53.1488 53.4697 53.8883 54.3522 54.9527 55.3339 67.6784 68.2630 68.6418 69.2891 69.5654 70.0544 70.4718 73.5205 73.9168 74.4425 74.5755 75.0112 75.3074 75.7860 687.2353 688.9339 691.2346 694.2117 695.0030 695.2156 696.4125 -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 -0.910065 0.462760 0.459795 0.458929 -0.928625 0.447108 -0.902439 0.465898 0.456495 0.462176 -0.917043 0.459911 -0.945757 0.451174 0.447394 -0.916655 0.455930 0.454010 -0.901678 0.471223 0.469461 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 8.9101 0.5372 0.5402 0.5411 8.9286 0.5529 8.9024 0.5341 0.5435 0.5378 8.9170 0.5401 8.9458 0.5488 0.5526 8.9167 0.5441 0.5460 8.9017 0.5288 0.5305 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 -0.9101 0.4628 0.4598 0.4589 -0.9286 0.4471 -0.9024 0.4659 0.4565 0.4622 -0.9170 0.4599 -0.9458 0.4512 0.4474 -0.9167 0.4559 0.4540 -0.9017 0.4712 0.4695 1.6333 0.8087 0.7731 0.7736 1.6144 0.8162 1.6671 0.7682 0.8135 0.8114 1.6262 0.8172 1.5972 0.8205 0.8266 1.6184 0.7765 0.8216 1.6848 0.8032 0.7650 1.6333 0.8087 0.7731 0.7736 1.6144 0.8162 1.6671 0.7682 0.8135 0.8114 1.6262 0.8172 1.5972 0.8205 0.8266 1.6184 0.7765 0.8216 1.6848 0.8032 0.7650 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.6704 0.7743 0.1598 0.1374 0.7743 0.7232 0.6916 0.1570 0.7661 0.6495 0.1262 0.1229 0.6417 0.1774 0.1765 0.6923 0.6811 0.1469 0.7782 0.6635 0.6228 0.7624 0 1 0 2 0 9 1 18 3 10 4 5 4 8 4 17 6 7 6 9 6 13 8 18 10 11 10 19 11 12 12 13 12 14 14 15 15 16 15 17 18 19 18 20 -0.007505281 -533.958152187173 -1.77933 -0.09291 -1.87223 1.10526 0.27981 1.38507 -0.52227 -0.03161 -0.55388 2.39384 6.08465 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:-1.444,2.1275,-1.18;-.7843,2.1509,-.4548;-2.2696,2.3797,-.7552;2.231,1.207,-1.4911;-1.1249,-.3459,1.7127;-1.4952,-.5419,.8375;-1.6032,-.5974,-1.1537;-2.3013,-.9088,-1.738;-.5824,.4487,1.546;-1.5845,.3813,-1.2537;2.2928,.7254,-.6601;1.8574,-.1439,-.844;1.0075,-1.6068,-1.0652;.0956,-1.2873,-1.2065;.992,-1.9362,-.1425;.7899,-2.3011,1.6204;.3084,-3.134,1.6482;.0967,-1.6136,1.7376;.3902,1.8368,.8339;1.1491,1.4563,.3211;.7509,2.5605,1.3553; 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 392.7782584306 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 3.202e-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:-1.444,2.1275,-1.18;-.7843,2.1509,-.4548;-2.2696,2.3797,-.7552;2.231,1.207,-1.4911;-1.1249,-.3459,1.7127;-1.4952,-.5419,.8375;-1.6032,-.5974,-1.1537;-2.3013,-.9088,-1.738;-.5824,.4487,1.546;-1.5845,.3813,-1.2537;2.2928,.7254,-.6601;1.8574,-.1439,-.844;1.0075,-1.6068,-1.0652;.0956,-1.2873,-1.2065;.992,-1.9362,-.1425;.7899,-2.3011,1.6204;.3084,-3.134,1.6482;.0967,-1.6136,1.7376;.3902,1.8368,.8339;1.1491,1.4563,.3211;.7509,2.5605,1.3553; 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 1531 GEPOL Volume 819.1860 GEPOL Surface-area 661.5870 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.2s -534.00991497 392.77825843 -926.78817340 -1518.61965213 591.83147873 -0.06118138 -1064.67298008 530.66306511 2.00630692 34.999955647698 34.999955647698 69.999911295396 -35.078043392573 -3.126753835034 -38.204797227606 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 -530.2795 -530.2034 -530.1181 -530.0605 -529.9718 -529.9635 -529.7961 -30.5275 -30.2118 -30.1527 -30.0269 -29.8240 -29.6024 -29.4434 -16.2571 -16.0702 -15.8576 -15.7745 -15.7627 -15.6369 -15.5653 -13.3591 -13.0325 -12.4685 -12.2054 -12.1226 -11.9128 -11.4018 -10.1935 -10.1553 -9.9909 -9.9792 -9.9174 -9.8123 -9.7513 2.9409 4.3760 4.4859 4.9510 5.2476 6.3718 6.7039 8.0270 8.0848 8.8768 9.0127 9.3403 9.5400 9.9143 22.2276 22.5453 22.7331 23.3934 24.1377 24.4807 24.8223 25.1640 25.4121 25.7394 26.2909 26.4025 26.9285 27.1689 27.4507 28.0130 28.3383 28.7697 29.5881 29.8615 30.4068 31.1172 31.2787 31.7544 32.1046 32.5260 33.0561 33.1492 33.7171 34.3153 35.1457 36.2176 37.2370 38.1969 39.3079 47.0373 47.6196 47.9199 48.2018 48.2862 48.3858 48.4510 48.4878 48.5997 48.6305 48.7417 48.8134 48.8783 48.9683 48.9937 49.1838 49.3112 49.4369 49.4507 50.7650 51.0026 51.4878 53.2025 53.4637 53.8848 54.3498 54.9316 55.2986 67.6966 68.3056 68.6391 69.2721 69.5797 70.0838 70.4249 73.5353 73.9361 74.4684 74.6026 75.0278 75.2566 75.8441 687.2411 688.9251 691.2986 694.1912 695.0477 695.2275 696.4210 -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 -0.910267 0.462747 0.459772 0.459009 -0.929525 0.447529 -0.902201 0.466142 0.456047 0.462523 -0.917163 0.460383 -0.945368 0.451024 0.447589 -0.916831 0.455900 0.454180 -0.902118 0.471363 0.469264 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 8.9103 0.5373 0.5402 0.5410 8.9295 0.5525 8.9022 0.5339 0.5440 0.5375 8.9172 0.5396 8.9454 0.5490 0.5524 8.9168 0.5441 0.5458 8.9021 0.5286 0.5307 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 -0.9103 0.4627 0.4598 0.4590 -0.9295 0.4475 -0.9022 0.4661 0.4560 0.4625 -0.9172 0.4604 -0.9454 0.4510 0.4476 -0.9168 0.4559 0.4542 -0.9021 0.4714 0.4693 1.6332 0.8089 0.7731 0.7736 1.6137 0.8168 1.6687 0.7680 0.8138 0.8111 1.6264 0.8167 1.5977 0.8204 0.8264 1.6184 0.7765 0.8215 1.6841 0.8030 0.7652 1.6332 0.8089 0.7731 0.7736 1.6137 0.8168 1.6687 0.7680 0.8138 0.8111 1.6264 0.8167 1.5977 0.8204 0.8264 1.6184 0.7765 0.8215 1.6841 0.8030 0.7652 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.6694 0.7743 0.1606 0.1386 0.7742 0.7199 0.6929 0.1576 0.7659 0.6483 0.1252 0.1218 0.6411 0.1783 0.1765 0.6933 0.6804 0.1475 0.7781 0.6627 0.6218 0.7625 0 1 0 2 0 9 1 18 3 10 4 5 4 8 4 17 6 7 6 9 6 13 8 18 10 11 10 19 11 12 12 13 12 14 14 15 15 16 15 17 18 19 18 20 -0.007511614 -533.958179972409 -1.79191 -0.09270 -1.88461 1.11671 0.27585 1.39257 -0.54611 -0.03732 -0.58343 2.41483 6.13801 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:-1.4123,2.0823,-1.2121;-.7624,2.1233,-.477;-2.2364,2.3801,-.8129;2.2645,1.2435,-1.4689;-1.1026,-.3514,1.7113;-1.4725,-.5319,.83;-1.6252,-.6249,-1.0831;-2.3632,-.9515,-1.6138;-.5607,.4463,1.5627;-1.599,.3509,-1.2215;2.3083,.7607,-.6369;1.8654,-.1046,-.8269;1.026,-1.5651,-1.0575;.106,-1.2726,-1.2021;1.0059,-1.9233,-.144;.745,-2.3623,1.5899;.2219,-3.1758,1.5497;.0799,-1.6463,1.7202;.3927,1.8627,.8279;1.1618,1.4914,.3211;.729,2.6261,1.3118; 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 393.2946160688 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 0.009 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:-1.4123,2.0823,-1.2121;-.7624,2.1233,-.477;-2.2364,2.3801,-.8129;2.2645,1.2435,-1.4689;-1.1026,-.3514,1.7113;-1.4725,-.5319,.83;-1.6252,-.6249,-1.0831;-2.3632,-.9515,-1.6138;-.5607,.4463,1.5627;-1.599,.3509,-1.2215;2.3083,.7607,-.6369;1.8654,-.1046,-.8269;1.026,-1.5651,-1.0575;.106,-1.2726,-1.2021;1.0059,-1.9233,-.144;.745,-2.3623,1.5899;.2219,-3.1758,1.5497;.0799,-1.6463,1.7202;.3927,1.8627,.8279;1.1618,1.4914,.3211;.729,2.6261,1.3118; 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 1532 GEPOL Volume 818.2584 GEPOL Surface-area 660.1405 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.2s -534.01040404 393.29461607 -927.30502011 -1519.69923088 592.39421077 -0.06133822 -1064.64261063 530.63220659 2.00636636 34.999965752496 34.999965752496 69.999931504993 -35.074014865215 -3.127086679806 -38.201101545021 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 -530.2628 -530.2338 -530.1201 -530.0652 -529.9875 -529.9305 -529.8196 -30.5184 -30.2075 -30.1335 -29.9936 -29.8037 -29.5698 -29.4294 -16.2418 -16.0845 -15.8553 -15.7546 -15.7390 -15.6201 -15.5415 -13.3634 -13.0402 -12.4599 -12.1997 -12.1052 -11.9329 -11.3868 -10.1749 -10.1508 -9.9896 -9.9741 -9.9011 -9.7983 -9.7581 2.9524 4.3475 4.4780 4.9496 5.2351 6.4145 6.6607 8.0826 8.1171 8.9120 9.0484 9.3314 9.4851 9.9549 22.1624 22.5237 22.7125 23.4205 24.0841 24.4766 24.7863 25.1465 25.3610 25.7168 26.1733 26.4845 26.8394 27.1253 27.4745 27.9693 28.3448 28.7685 29.7916 29.9573 30.4559 31.1446 31.2636 31.8095 32.1599 32.5376 32.9309 33.0822 33.7273 34.3910 35.1622 36.2713 37.1980 38.3352 39.1784 47.0600 47.6240 47.9632 48.2186 48.3073 48.3809 48.4599 48.4930 48.5931 48.6485 48.7617 48.8213 48.8839 48.9451 48.9984 49.1924 49.3143 49.4369 49.4500 50.8392 51.0150 51.4473 53.3256 53.4351 53.9032 54.3523 54.8514 55.1777 67.7625 68.3866 68.6407 69.1303 69.5439 70.0881 70.2644 73.5025 74.0083 74.5033 74.6005 74.9877 75.1700 75.9785 687.2377 688.8815 691.5153 694.0799 695.1987 695.2795 696.4528 -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 -0.911018 0.462536 0.459828 0.459218 -0.932735 0.448787 -0.901481 0.467046 0.454528 0.464036 -0.917394 0.461558 -0.943601 0.450785 0.447897 -0.917211 0.455633 0.454529 -0.903182 0.471703 0.468539 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 0.5375 0.5402 0.5408 8.9327 0.5512 8.9015 0.5330 0.5455 0.5360 8.9174 0.5384 8.9436 0.5492 0.5521 8.9172 0.5444 0.5455 8.9032 0.5283 0.5315 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 0.4625 0.4598 0.4592 -0.9327 0.4488 -0.9015 0.4670 0.4545 0.4640 -0.9174 0.4616 -0.9436 0.4508 0.4479 -0.9172 0.4556 0.4545 -0.9032 0.4717 0.4685 1.6326 0.8097 0.7730 0.7734 1.6107 0.8187 1.6736 0.7675 0.8146 0.8093 1.6267 0.8152 1.5999 0.8198 0.8262 1.6185 0.7769 0.8214 1.6821 0.8022 0.7659 1.6326 0.8097 0.7730 0.7734 1.6107 0.8187 1.6736 0.7675 0.8146 0.8093 1.6267 0.8152 1.5999 0.8198 0.8262 1.6185 0.7769 0.8214 1.6821 0.8022 0.7659 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.6660 0.7742 0.1630 0.1426 0.7739 0.7084 0.6979 0.1594 0.1087 0.7648 0.6439 0.1214 0.1177 0.6396 0.1801 0.1763 0.6967 0.6788 0.1489 0.7781 0.6605 0.6192 0.7631 0 1 0 2 0 9 1 18 3 10 4 5 4 8 4 17 5 6 6 7 6 9 6 13 8 18 10 11 10 19 11 12 12 13 12 14 14 15 15 16 15 17 18 19 18 20 -0.007530553 -533.958083198738 -1.85072 -0.09140 -1.94212 1.20805 0.26399 1.47204 -0.62471 -0.05976 -0.68447 2.53125 6.43392 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:-1.4282,2.1041,-1.1966;-.7742,2.137,-.4659;-2.2535,2.3818,-.7875;2.2502,1.2262,-1.4791;-1.1144,-.3488,1.713;-1.4839,-.5369,.8344;-1.6133,-.6106,-1.116;-2.3328,-.9311,-1.6698;-.5717,.447,1.5566;-1.5921,.3663,-1.2368;2.302,.7429,-.6483;1.8621,-.1238,-.8362;1.0175,-1.5865,-1.0619;.1026,-1.2788,-1.2054;1,-1.9302,-.1441;.7656,-2.3326,1.6026;.2645,-3.155,1.598;.0866,-1.6314,1.7276;.3909,1.85,.8302;1.1553,1.4737,.3217;.7388,2.5942,1.3315; 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 393.0913458759 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 3.188e-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 0.023 sec 0 1 pbeh-3c DEFGRID2 loosescf smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 cpcm smd true smdsolvent "WATER" 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:-1.4282,2.1041,-1.1966;-.7742,2.137,-.4659;-2.2535,2.3818,-.7875;2.2502,1.2262,-1.4791;-1.1144,-.3488,1.713;-1.4839,-.5369,.8344;-1.6133,-.6106,-1.116;-2.3328,-.9311,-1.6698;-.5717,.447,1.5566;-1.5921,.3663,-1.2368;2.302,.7429,-.6483;1.8621,-.1238,-.8362;1.0175,-1.5865,-1.0619;.1026,-1.2788,-1.2054;1,-1.9302,-.1441;.7656,-2.3326,1.6026;.2645,-3.155,1.598;.0866,-1.6314,1.7276;.3909,1.85,.8302;1.1553,1.4737,.3217;.7388,2.5942,1.3315; 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 1529 GEPOL Volume 818.5122 GEPOL Surface-area 660.6600 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.2s -534.01022489 393.09134588 -927.10157077 -1519.26072803 592.15915726 -0.06116560 -1064.66606954 530.65584465 2.00632120 34.999958675698 34.999958675698 69.999917351396 -35.077458047389 -3.127052332334 -38.204510379723 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 -530.2607 -530.2072 -530.1130 -530.0600 -529.9609 -529.9471 -529.8034 -30.5255 -30.2126 -30.1492 -30.0131 -29.8189 -29.5889 -29.4414 -16.2540 -16.0824 -15.8585 -15.7690 -15.7627 -15.6333 -15.5624 -13.3613 -13.0344 -12.4622 -12.2002 -12.1145 -11.9224 -11.3928 -10.1825 -10.1525 -9.9886 -9.9757 -9.9085 -9.8044 -9.7557 2.9534 4.3731 4.4911 4.9559 5.2492 6.4054 6.6885 8.0742 8.0964 8.9059 9.0341 9.3394 9.5211 9.9345 22.1931 22.5398 22.7254 23.4136 24.1118 24.4845 24.8071 25.1574 25.3971 25.7356 26.2405 26.4475 26.8924 27.1494 27.4621 27.9904 28.3410 28.7737 29.7154 29.9004 30.4349 31.1496 31.2667 31.7895 32.1390 32.5404 33.0006 33.1245 33.7223 34.3650 35.1590 36.2451 37.2200 38.2704 39.2441 47.0506 47.6282 47.9450 48.2107 48.2968 48.3843 48.4531 48.4888 48.5970 48.6364 48.7496 48.8156 48.8775 48.9559 48.9934 49.1886 49.3090 49.4363 49.4454 50.8054 51.0105 51.4748 53.2754 53.4552 53.8980 54.3594 54.8902 55.2317 67.7389 68.3704 68.6451 69.2416 69.5982 70.1207 70.3711 73.5384 73.9809 74.5203 74.6174 75.0315 75.2370 75.8994 687.2496 688.9137 691.4242 694.1427 695.1242 695.2618 696.4354 -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 -0.910745 0.462684 0.459838 0.459122 -0.931256 0.448234 -0.901701 0.466506 0.455233 0.463280 -0.917268 0.460911 -0.944680 0.450884 0.447953 -0.916778 0.455606 0.454357 -0.902364 0.471390 0.468793 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 8.9107 0.5373 0.5402 0.5409 8.9313 0.5518 8.9017 0.5335 0.5448 0.5367 8.9173 0.5391 8.9447 0.5491 0.5520 8.9168 0.5444 0.5456 8.9024 0.5286 0.5312 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 -0.9107 0.4627 0.4598 0.4591 -0.9313 0.4482 -0.9017 0.4665 0.4552 0.4633 -0.9173 0.4609 -0.9447 0.4509 0.4480 -0.9168 0.4556 0.4544 -0.9024 0.4714 0.4688 1.6328 0.8093 0.7730 0.7735 1.6121 0.8179 1.6715 0.7678 0.8142 0.8102 1.6265 0.8160 1.5986 0.8201 0.8262 1.6188 0.7767 0.8215 1.6834 0.8028 0.7656 1.6328 0.8093 0.7730 0.7735 1.6121 0.8179 1.6715 0.7678 0.8142 0.8102 1.6265 0.8160 1.5986 0.8201 0.8262 1.6188 0.7767 0.8215 1.6834 0.8028 0.7656 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.6674 0.7742 0.1621 0.1409 0.7741 0.7136 0.6959 0.1586 0.1029 0.7654 0.6459 0.1230 0.1193 0.6406 0.1790 0.1763 0.6952 0.6794 0.1483 0.7783 0.6617 0.6209 0.7629 0 1 0 2 0 9 1 18 3 10 4 5 4 8 4 17 5 6 6 7 6 9 6 13 8 18 10 11 10 19 11 12 12 13 12 14 14 15 15 16 15 17 18 19 18 20 -0.007520629 -533.958194392888 -1.82138 -0.09241 -1.91379 1.16697 0.26927 1.43623 -0.58336 -0.04684 -0.63020 2.47438 6.28936 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:-1.4266,2.0994,-1.1999;-.7742,2.1328,-.4676;-2.2513,2.3861,-.796;2.2553,1.2281,-1.477;-1.113,-.3503,1.7141;-1.4804,-.5364,.834;-1.613,-.6119,-1.1091;-2.3415,-.9348,-1.6495;-.5709,.4462,1.5608;-1.5925,.3642,-1.2354;2.3048,.746,-.6454;1.8663,-.1213,-.833;1.0205,-1.583,-1.0617;.1049,-1.2787,-1.206;1.0019,-1.9304,-.1454;.7608,-2.3387,1.5986;.2553,-3.1574,1.5837;.0849,-1.6353,1.7259;.3901,1.8525,.8303;1.1556,1.477,.323;.7346,2.6033,1.3238; 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 393.1227546757 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 3.191e-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:-1.4266,2.0994,-1.1999;-.7742,2.1328,-.4676;-2.2513,2.3861,-.796;2.2553,1.2281,-1.477;-1.113,-.3503,1.7141;-1.4804,-.5364,.834;-1.613,-.6119,-1.1091;-2.3415,-.9348,-1.6495;-.5709,.4462,1.5608;-1.5925,.3642,-1.2354;2.3048,.746,-.6454;1.8663,-.1213,-.833;1.0205,-1.583,-1.0617;.1049,-1.2787,-1.206;1.0019,-1.9304,-.1454;.7608,-2.3387,1.5986;.2553,-3.1574,1.5837;.0849,-1.6353,1.7259;.3901,1.8525,.8303;1.1556,1.477,.323;.7346,2.6033,1.3238; 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 1531 GEPOL Volume 818.3967 GEPOL Surface-area 660.5142 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.2s -534.01026357 393.12275468 -927.13301824 -1519.33265450 592.19963626 -0.06113906 -1064.67549666 530.66523309 2.00630347 34.999961436005 34.999961436005 69.999922872011 -35.078408254893 -3.127142195275 -38.205550450168 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 -530.2674 -530.2127 -530.1171 -530.0604 -529.9733 -529.9445 -529.8064 -30.5278 -30.2154 -30.1555 -30.0136 -29.8231 -29.5908 -29.4457 -16.2577 -16.0867 -15.8602 -15.7726 -15.7682 -15.6333 -15.5641 -13.3636 -13.0367 -12.4653 -12.2002 -12.1192 -11.9243 -11.3933 -10.1853 -10.1554 -9.9889 -9.9763 -9.9111 -9.8054 -9.7572 2.9564 4.3734 4.4939 4.9573 5.2500 6.4127 6.6874 8.0805 8.0994 8.9120 9.0359 9.3384 9.5186 9.9329 22.1825 22.5361 22.7256 23.4151 24.1055 24.4862 24.8039 25.1559 25.3966 25.7384 26.2353 26.4598 26.8829 27.1431 27.4639 27.9871 28.3413 28.7753 29.7303 29.9113 30.4394 31.1592 31.2660 31.7946 32.1422 32.5445 32.9790 33.1126 33.7233 34.3714 35.1606 36.2510 37.2128 38.2849 39.2244 47.0475 47.6271 47.9509 48.2107 48.2946 48.3802 48.4510 48.4861 48.5987 48.6327 48.7487 48.8118 48.8758 48.9521 48.9932 49.1858 49.3045 49.4320 49.4425 50.8151 51.0132 51.4651 53.2824 53.4564 53.9069 54.3654 54.8785 55.2155 67.7477 68.3815 68.6436 69.2417 69.6059 70.1304 70.3617 73.5514 73.9890 74.5335 74.6324 75.0417 75.2267 75.8910 687.2447 688.9049 691.4479 694.1233 695.1291 695.2565 696.4274 -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 -0.910880 0.462723 0.459923 0.459089 -0.931453 0.448211 -0.901753 0.466529 0.455129 0.463616 -0.917360 0.460996 -0.944630 0.450953 0.448009 -0.916998 0.455807 0.454369 -0.902463 0.471369 0.468816 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 8.9109 0.5373 0.5401 0.5409 8.9315 0.5518 8.9018 0.5335 0.5449 0.5364 8.9174 0.5390 8.9446 0.5490 0.5520 8.9170 0.5442 0.5456 8.9025 0.5286 0.5312 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 -0.9109 0.4627 0.4599 0.4591 -0.9315 0.4482 -0.9018 0.4665 0.4551 0.4636 -0.9174 0.4610 -0.9446 0.4510 0.4480 -0.9170 0.4558 0.4544 -0.9025 0.4714 0.4688 1.6326 0.8093 0.7729 0.7735 1.6119 0.8182 1.6718 0.7678 0.8142 0.8099 1.6264 0.8159 1.5986 0.8200 0.8261 1.6187 0.7766 0.8215 1.6832 0.8028 0.7656 1.6326 0.8093 0.7729 0.7735 1.6119 0.8182 1.6718 0.7678 0.8142 0.8099 1.6264 0.8159 1.5986 0.8200 0.8261 1.6187 0.7766 0.8215 1.6832 0.8028 0.7656 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.6671 0.7741 0.1622 0.1411 0.7741 0.7127 0.6965 0.1586 0.1041 0.7654 0.6454 0.1226 0.1187 0.6407 0.1787 0.1760 0.6956 0.6793 0.1483 0.7781 0.6617 0.6212 0.7629 0 1 0 2 0 9 1 18 3 10 4 5 4 8 4 17 5 6 6 7 6 9 6 13 8 18 10 11 10 19 11 12 12 13 12 14 14 15 15 16 15 17 18 19 18 20 -0.007520276 -533.958202818119 -1.83078 -0.09446 -1.92524 1.17802 0.26948 1.44750 -0.59297 -0.04888 -0.64185 2.49274 6.33605 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:-1.4266,2.0994,-1.1999;-.7742,2.1328,-.4676;-2.2513,2.3861,-.796;2.2553,1.2281,-1.477;-1.113,-.3503,1.7141;-1.4804,-.5364,.834;-1.613,-.6119,-1.1091;-2.3415,-.9348,-1.6495;-.5709,.4462,1.5608;-1.5925,.3642,-1.2354;2.3048,.746,-.6454;1.8663,-.1213,-.833;1.0205,-1.583,-1.0617;.1049,-1.2787,-1.206;1.0019,-1.9304,-.1454;.7608,-2.3387,1.5986;.2553,-3.1574,1.5837;.0849,-1.6353,1.7259;.3901,1.8525,.8303;1.1556,1.477,.323;.7346,2.6033,1.3238; 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 393.1227546757 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 3.191e-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:-1.4266,2.0994,-1.1999;-.7742,2.1328,-.4676;-2.2513,2.3861,-.796;2.2553,1.2281,-1.477;-1.113,-.3503,1.7141;-1.4804,-.5364,.834;-1.613,-.6119,-1.1091;-2.3415,-.9348,-1.6495;-.5709,.4462,1.5608;-1.5925,.3642,-1.2354;2.3048,.746,-.6454;1.8663,-.1213,-.833;1.0205,-1.583,-1.0617;.1049,-1.2787,-1.206;1.0019,-1.9304,-.1454;.7608,-2.3387,1.5986;.2553,-3.1574,1.5837;.0849,-1.6353,1.7259;.3901,1.8525,.8303;1.1556,1.477,.323;.7346,2.6033,1.3238; 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 1531 GEPOL Volume 818.3967 GEPOL Surface-area 660.5142 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.2s -534.01022704 393.12275468 -927.13298172 -1519.33066437 592.19768266 -0.06113893 -1064.67310820 530.66288116 2.00630786 34.999961435596 34.999961435596 69.999922871192 -35.078341222640 -3.127139899150 -38.205481121790 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 -530.2651 -530.2103 -530.1156 -530.0592 -529.9652 -529.9436 -529.8040 -30.5270 -30.2147 -30.1538 -30.0127 -29.8217 -29.5899 -29.4443 -16.2571 -16.0861 -15.8597 -15.7716 -15.7665 -15.6328 -15.5631 -13.3630 -13.0361 -12.4641 -12.1994 -12.1177 -11.9236 -11.3925 -10.1845 -10.1545 -9.9882 -9.9756 -9.9095 -9.8037 -9.7564 2.9567 4.3742 4.4944 4.9577 5.2505 6.4133 6.6879 8.0807 8.0999 8.9128 9.0364 9.3392 9.5192 9.9334 22.1829 22.5365 22.7259 23.4157 24.1058 24.4867 24.8042 25.1562 25.3978 25.7389 26.2359 26.4604 26.8836 27.1440 27.4645 27.9878 28.3417 28.7763 29.7310 29.9120 30.4401 31.1606 31.2667 31.7954 32.1430 32.5453 32.9798 33.1139 33.7238 34.3724 35.1614 36.2517 37.2135 38.2854 39.2254 47.0485 47.6278 47.9516 48.2113 48.2957 48.3811 48.4516 48.4866 48.5995 48.6338 48.7495 48.8122 48.8766 48.9526 48.9937 49.1868 49.3054 49.4335 49.4430 50.8157 51.0138 51.4661 53.2830 53.4569 53.9075 54.3666 54.8792 55.2164 67.7486 68.3820 68.6441 69.2432 69.6064 70.1310 70.3625 73.5519 73.9899 74.5345 74.6334 75.0423 75.2273 75.8915 687.2469 688.9072 691.4512 694.1253 695.1311 695.2588 696.4296 -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 -0.910878 0.462710 0.459926 0.459081 -0.931468 0.448211 -0.901708 0.466523 0.455107 0.463600 -0.917342 0.460981 -0.944598 0.450926 0.447996 -0.916894 0.455768 0.454332 -0.902420 0.471343 0.468804 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 8.9109 0.5373 0.5401 0.5409 8.9315 0.5518 8.9017 0.5335 0.5449 0.5364 8.9173 0.5390 8.9446 0.5491 0.5520 8.9169 0.5442 0.5457 8.9024 0.5287 0.5312 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 -0.9109 0.4627 0.4599 0.4591 -0.9315 0.4482 -0.9017 0.4665 0.4551 0.4636 -0.9173 0.4610 -0.9446 0.4509 0.4480 -0.9169 0.4558 0.4543 -0.9024 0.4713 0.4688 1.6326 0.8093 0.7729 0.7735 1.6118 0.8182 1.6719 0.7678 0.8142 0.8099 1.6264 0.8159 1.5986 0.8200 0.8261 1.6188 0.7766 0.8216 1.6832 0.8028 0.7656 1.6326 0.8093 0.7729 0.7735 1.6118 0.8182 1.6719 0.7678 0.8142 0.8099 1.6264 0.8159 1.5986 0.8200 0.8261 1.6188 0.7766 0.8216 1.6832 0.8028 0.7656 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.6671 0.7741 0.1622 0.1411 0.7741 0.7127 0.6966 0.1586 0.1042 0.7654 0.6454 0.1226 0.1187 0.6407 0.1787 0.1760 0.6956 0.6793 0.1484 0.7781 0.6618 0.6213 0.7629 0 1 0 2 0 9 1 18 3 10 4 5 4 8 4 17 5 6 6 7 6 9 6 13 8 18 10 11 10 19 11 12 12 13 12 14 14 15 15 16 15 17 18 19 18 20 -0.007520276 -533.958166294658 -1.83078 -0.09449 -1.92527 1.17802 0.26940 1.44742 -0.59297 -0.04892 -0.64189 2.49274 6.33603