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:-.8932,1.4902,.4193;-.1898,1.3694,-.2285;-.437,1.4103,1.291;-.2062,-1.6252,-.0526;.3887,1.1451,2.7723;1.0272,.4621,2.4523;-1.5,.4302,-2.8927;-1.6706,1.2597,-2.4321;.9232,1.9337,2.9088;-1.9274,-.2321,-2.3404;.7328,-1.8079,-.2596;.9302,-1.1981,-1.0019;1.17,.0085,-2.3062;.2346,.1804,-2.5417;1.4423,.7916,-1.8182;2.0728,-.7045,1.7946;1.5862,-1.1239,1.0422;2.1458,-1.4001,2.4555;-1.8957,-1.0541,.2633;-1.6164,-.1143,.3318;-2.106,-1.313,1.1657; 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 379.6766114919 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 3.293e-02 Time for diagonalization 0.005 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.010 sec Total time needed 0.016 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:-.8932,1.4902,.4193;-.1898,1.3694,-.2285;-.437,1.4103,1.291;-.2062,-1.6252,-.0526;.3887,1.1451,2.7723;1.0272,.4621,2.4523;-1.5,.4302,-2.8927;-1.6706,1.2597,-2.4321;.9232,1.9337,2.9088;-1.9274,-.2321,-2.3404;.7328,-1.8079,-.2596;.9302,-1.1981,-1.0019;1.17,.0085,-2.3062;.2346,.1804,-2.5417;1.4423,.7916,-1.8182;2.0728,-.7045,1.7946;1.5862,-1.1239,1.0422;2.1458,-1.4001,2.4555;-1.8957,-1.0541,.2633;-1.6164,-.1143,.3318;-2.106,-1.313,1.1657; 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 1568 GEPOL Volume 832.6197 GEPOL Surface-area 705.7778 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.2s -534.00002473 379.67661149 -913.67663623 -1491.64404270 577.96740647 -0.07601381 -1064.68259733 530.68257260 2.00625129 34.999992888411 34.999992888411 69.999985776822 -35.079541170042 -3.121740875955 -38.201282045997 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 -530.5363 -530.1171 -530.0203 -530.0185 -530.0032 -529.9771 -529.7227 -30.5599 -30.3461 -30.0666 -30.0569 -29.8882 -29.5532 -29.3790 -16.1252 -15.8883 -15.8875 -15.8385 -15.7633 -15.7123 -15.5454 -12.9922 -12.7916 -12.7034 -12.2807 -12.0982 -12.0336 -11.6582 -10.3030 -9.9957 -9.9512 -9.9201 -9.8842 -9.8389 -9.7061 2.4520 4.1103 4.2778 4.9353 5.1046 6.0754 6.7502 6.9701 8.3623 8.6128 8.7711 9.3940 9.7030 10.0552 22.2688 22.6310 22.8300 23.2170 23.9665 24.0236 24.3485 24.9801 25.3331 25.9005 25.9938 26.6810 26.7971 27.1098 27.4862 27.7584 28.1329 28.4601 28.6899 29.0809 29.7314 30.8621 31.3099 31.5721 32.1506 32.3609 32.6315 33.2639 33.6795 34.2515 35.2343 35.4004 36.5823 37.5762 40.2793 46.8807 47.7463 47.9233 48.2430 48.3112 48.3622 48.4270 48.4699 48.6190 48.6674 48.7086 48.8183 48.8440 48.9131 48.9853 49.1027 49.2344 49.3075 49.4462 49.5098 49.7681 51.2164 51.8166 52.5442 53.7616 53.9832 54.4538 55.9555 65.0237 68.4324 68.4573 69.0905 69.2048 69.4387 70.9022 72.4912 74.3316 74.4510 74.8249 75.3514 75.5472 76.0864 686.9265 688.5282 689.9089 693.5159 694.8314 695.7432 696.6280 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 -0.921193 0.449378 0.457837 0.444918 -0.919438 0.460636 -0.870259 0.470204 0.457621 0.467369 -0.951619 0.449425 -0.910023 0.459233 0.462280 -0.921937 0.459524 0.457513 -0.915235 0.456128 0.457637 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 8.9212 0.5506 0.5422 0.5551 8.9194 0.5394 8.8703 0.5298 0.5424 0.5326 8.9516 0.5506 8.9100 0.5408 0.5377 8.9219 0.5405 0.5425 8.9152 0.5439 0.5424 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 -0.9212 0.4494 0.4578 0.4449 -0.9194 0.4606 -0.8703 0.4702 0.4576 0.4674 -0.9516 0.4494 -0.9100 0.4592 0.4623 -0.9219 0.4595 0.4575 -0.9152 0.4561 0.4576 1.6164 0.7926 0.8198 0.8302 1.6223 0.8156 1.6808 0.7653 0.7748 0.7719 1.5882 0.8240 1.6342 0.8135 0.7719 1.6173 0.8186 0.7745 1.6239 0.8191 0.7752 1.6164 0.7926 0.8198 0.8302 1.6223 0.8156 1.6808 0.7653 0.7748 0.7719 1.5882 0.8240 1.6342 0.8135 0.7719 1.6173 0.8186 0.7745 1.6239 0.8191 0.7752 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.7660 0.6512 0.1570 0.1678 0.6824 0.1468 0.6466 0.7759 0.1674 0.7617 0.7583 0.1406 0.6785 0.1764 0.1471 0.6721 0.7692 0.6417 0.7757 0.6586 0.7755 0 1 0 2 0 19 2 4 3 10 3 18 4 5 4 8 5 15 6 7 6 9 6 13 10 11 10 16 11 12 12 13 12 14 15 16 15 17 18 19 18 20 -0.007201761 -533.955897849844 -0.01210 -0.17768 -0.18978 1.15326 0.16792 1.32118 1.37329 -0.27502 1.09827 1.72851 4.39352 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:-.9026,1.4924,.4247;-.2053,1.3826,-.23;-.4369,1.4129,1.2908;-.2042,-1.6224,-.0516;.3903,1.1423,2.7689;1.0291,.4602,2.4486;-1.4963,.4302,-2.8886;-1.6782,1.2605,-2.4356;.924,1.931,2.9059;-1.924,-.2319,-2.3357;.7344,-1.806,-.2582;.9338,-1.1978,-1.0002;1.1737,.0045,-2.3071;.2384,.1782,-2.5419;1.4498,.7895,-1.8241;2.0755,-.7089,1.7961;1.5862,-1.1245,1.0434;2.1448,-1.405,2.4564;-1.8956,-1.0538,.2635;-1.6199,-.113,.332;-2.1054,-1.3127,1.1659; 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 379.6432968983 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 3.283e-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:-.9026,1.4924,.4247;-.2053,1.3826,-.23;-.4369,1.4129,1.2908;-.2042,-1.6224,-.0516;.3903,1.1423,2.7689;1.0291,.4602,2.4486;-1.4963,.4302,-2.8886;-1.6782,1.2605,-2.4356;.924,1.931,2.9059;-1.924,-.2319,-2.3357;.7344,-1.806,-.2582;.9338,-1.1978,-1.0002;1.1737,.0045,-2.3071;.2384,.1782,-2.5419;1.4498,.7895,-1.8241;2.0755,-.7089,1.7961;1.5862,-1.1245,1.0434;2.1448,-1.405,2.4564;-1.8956,-1.0538,.2635;-1.6199,-.113,.332;-2.1054,-1.3127,1.1659; 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 1567 GEPOL Volume 832.3909 GEPOL Surface-area 705.8703 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.2s -533.99998925 379.64329690 -913.64328615 -1491.59095451 577.94766836 -0.07589369 -1064.69173922 530.69174996 2.00623382 34.999995485752 34.999995485752 69.999990971505 -35.080962004201 -3.121869030990 -38.202831035191 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 -530.5312 -530.1031 -530.0173 -530.0144 -530.0019 -529.9730 -529.7235 -30.5595 -30.3507 -30.0687 -30.0575 -29.8876 -29.5583 -29.3823 -16.1270 -15.8920 -15.8822 -15.8411 -15.7640 -15.7192 -15.5568 -12.9937 -12.7949 -12.7058 -12.2731 -12.0953 -12.0306 -11.6577 -10.3020 -9.9963 -9.9455 -9.9193 -9.8873 -9.8361 -9.7086 2.4591 4.1128 4.2858 4.9400 5.1074 6.0737 6.7527 6.9667 8.3597 8.6226 8.7670 9.4037 9.7152 10.0702 22.2682 22.6288 22.8319 23.2209 23.9680 24.0302 24.3507 24.9848 25.3425 25.8992 25.9960 26.6807 26.8003 27.1081 27.4700 27.7592 28.1380 28.4640 28.7027 29.0805 29.7267 30.8647 31.3076 31.5952 32.1478 32.3615 32.6392 33.2629 33.6826 34.2393 35.2423 35.3745 36.5589 37.5561 40.2770 46.8834 47.7549 47.9287 48.2424 48.3111 48.3614 48.4269 48.4721 48.6198 48.6652 48.7085 48.8134 48.8393 48.9089 48.9839 49.0953 49.2299 49.3036 49.4501 49.5114 49.7570 51.2281 51.8265 52.5543 53.7629 53.9805 54.4517 55.9590 65.0344 68.4589 68.4852 69.1039 69.2240 69.4645 70.9193 72.5165 74.3375 74.4838 74.8597 75.3976 75.5652 76.1000 686.9337 688.5310 689.9197 693.5282 694.8415 695.7608 696.6345 -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 -0.921272 0.449608 0.457946 0.444988 -0.919479 0.460640 -0.870247 0.470224 0.457658 0.467406 -0.951783 0.449584 -0.910183 0.459392 0.462090 -0.922108 0.459633 0.457431 -0.915343 0.456242 0.457575 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 8.9213 0.5504 0.5421 0.5550 8.9195 0.5394 8.8702 0.5298 0.5423 0.5326 8.9518 0.5504 8.9102 0.5406 0.5379 8.9221 0.5404 0.5426 8.9153 0.5438 0.5424 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 -0.9213 0.4496 0.4579 0.4450 -0.9195 0.4606 -0.8702 0.4702 0.4577 0.4674 -0.9518 0.4496 -0.9102 0.4594 0.4621 -0.9221 0.4596 0.4574 -0.9153 0.4562 0.4576 1.6163 0.7921 0.8197 0.8302 1.6222 0.8157 1.6808 0.7652 0.7747 0.7719 1.5879 0.8240 1.6339 0.8133 0.7720 1.6171 0.8184 0.7746 1.6238 0.8190 0.7753 1.6163 0.7921 0.8197 0.8302 1.6222 0.8157 1.6808 0.7652 0.7747 0.7719 1.5879 0.8240 1.6339 0.8133 0.7720 1.6171 0.8184 0.7746 1.6238 0.8190 0.7753 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.7663 0.6511 0.1571 0.1678 0.6824 0.1468 0.6466 0.7759 0.1675 0.7618 0.7582 0.1403 0.6783 0.1766 0.1473 0.6722 0.7696 0.6413 0.7758 0.6584 0.7755 0 1 0 2 0 19 2 4 3 10 3 18 4 5 4 8 5 15 6 7 6 9 6 13 10 11 10 16 11 12 12 13 12 14 15 16 15 17 18 19 18 20 -0.007193959 -533.955892486126 -0.02242 -0.17831 -0.20073 1.17042 0.16904 1.33946 1.35267 -0.27614 1.07653 1.73013 4.39764 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:-.92,1.5029,.4267;-.2239,1.397,-.2283;-.456,1.415,1.2925;-.2008,-1.6166,-.0487;.3935,1.1398,2.7578;1.0296,.4537,2.442;-1.4931,.429,-2.883;-1.6813,1.2603,-2.4362;.9303,1.9261,2.8945;-1.9168,-.2324,-2.3256;.7372,-1.8013,-.2557;.9385,-1.1967,-.9993;1.1805,.0016,-2.3095;.2447,.174,-2.5436;1.4555,.7862,-1.8253;2.0804,-.717,1.799;1.5924,-1.1288,1.0431;2.1454,-1.4145,2.458;-1.8956,-1.05,.2636;-1.6236,-.1082,.336;-2.1053,-1.312,1.1651; 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 379.5526801400 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 3.270e-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:-.92,1.5029,.4267;-.2239,1.397,-.2283;-.456,1.415,1.2925;-.2008,-1.6166,-.0487;.3935,1.1398,2.7578;1.0296,.4537,2.442;-1.4931,.429,-2.883;-1.6813,1.2603,-2.4362;.9303,1.9261,2.8945;-1.9168,-.2324,-2.3256;.7372,-1.8013,-.2557;.9385,-1.1967,-.9993;1.1805,.0016,-2.3095;.2447,.174,-2.5436;1.4555,.7862,-1.8253;2.0804,-.717,1.799;1.5924,-1.1288,1.0431;2.1454,-1.4145,2.458;-1.8956,-1.05,.2636;-1.6236,-.1082,.336;-2.1053,-1.312,1.1651; 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 1569 GEPOL Volume 832.3457 GEPOL Surface-area 706.0743 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.2s -533.99998506 379.55268014 -913.55266520 -1491.40690157 577.85423637 -0.07566790 -1064.69717128 530.69718623 2.00622351 34.999998927110 34.999998927110 69.999997854220 -35.081803437899 -3.121915544688 -38.203718982587 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 -530.5285 -530.1034 -530.0176 -530.0108 -529.9988 -529.9652 -529.7260 -30.5588 -30.3518 -30.0731 -30.0567 -29.8872 -29.5615 -29.3852 -16.1287 -15.8905 -15.8780 -15.8419 -15.7646 -15.7315 -15.5717 -12.9943 -12.7998 -12.7053 -12.2663 -12.1018 -12.0273 -11.6507 -10.3014 -9.9957 -9.9441 -9.9168 -9.8828 -9.8403 -9.7114 2.4608 4.1171 4.2903 4.9458 5.1087 6.0704 6.7550 6.9658 8.3572 8.6174 8.7620 9.4032 9.7221 10.0863 22.2652 22.6335 22.8411 23.2333 23.9562 24.0346 24.3557 24.9859 25.3433 25.8981 25.9917 26.6757 26.7961 27.1128 27.4692 27.7521 28.1354 28.4639 28.7157 29.0738 29.7147 30.8579 31.3060 31.6044 32.1269 32.3691 32.6366 33.2755 33.6777 34.2605 35.2650 35.3688 36.5524 37.5242 40.2952 46.8961 47.7627 47.9324 48.2408 48.3084 48.3619 48.4311 48.4778 48.6225 48.6646 48.7114 48.8065 48.8334 48.9046 48.9826 49.0924 49.2325 49.2920 49.4506 49.5105 49.7415 51.2334 51.8463 52.5556 53.7780 53.9745 54.4321 55.9577 65.0421 68.4315 68.4748 69.1281 69.2258 69.4793 70.9070 72.5418 74.3114 74.4648 74.9054 75.4347 75.6167 76.1427 686.9395 688.5347 689.9291 693.5083 694.8594 695.7393 696.6297 -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 -0.921217 0.449934 0.458273 0.445104 -0.919668 0.460508 -0.870354 0.470179 0.457670 0.467250 -0.951684 0.449786 -0.910279 0.459355 0.461981 -0.922420 0.459892 0.457283 -0.915262 0.456143 0.457527 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 8.9212 0.5501 0.5417 0.5549 8.9197 0.5395 8.8704 0.5298 0.5423 0.5327 8.9517 0.5502 8.9103 0.5406 0.5380 8.9224 0.5401 0.5427 8.9153 0.5439 0.5425 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 -0.9212 0.4499 0.4583 0.4451 -0.9197 0.4605 -0.8704 0.4702 0.4577 0.4673 -0.9517 0.4498 -0.9103 0.4594 0.4620 -0.9224 0.4599 0.4573 -0.9153 0.4561 0.4575 1.6166 0.7914 0.8194 0.8301 1.6218 0.8160 1.6806 0.7652 0.7747 0.7722 1.5880 0.8239 1.6336 0.8133 0.7720 1.6168 0.8181 0.7748 1.6239 0.8190 0.7753 1.6166 0.7914 0.8194 0.8301 1.6218 0.8160 1.6806 0.7652 0.7747 0.7722 1.5880 0.8239 1.6336 0.8133 0.7720 1.6168 0.8181 0.7748 1.6239 0.8190 0.7753 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.7667 0.6512 0.1573 0.1673 0.6825 0.1465 0.6467 0.7758 0.1677 0.7619 0.7581 0.1399 0.6780 0.1770 0.1475 0.6726 0.7698 0.6407 0.7759 0.6583 0.7756 0 1 0 2 0 19 2 4 3 10 3 18 4 5 4 8 5 15 6 7 6 9 6 13 10 11 10 16 11 12 12 13 12 14 15 16 15 17 18 19 18 20 -0.007185898 -533.955924878308 -0.03108 -0.17759 -0.20867 1.15946 0.16835 1.32780 1.35389 -0.27741 1.07648 1.72204 4.37708 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:-.9302,1.5064,.4289;-.2394,1.4068,-.2335;-.457,1.4193,1.29;-.1995,-1.6139,-.048;.3951,1.1362,2.7523;1.0324,.4515,2.4363;-1.4913,.4267,-2.8802;-1.68,1.2593,-2.4355;.9305,1.9234,2.8893;-1.9134,-.2334,-2.3202;.7383,-1.7993,-.2548;.9411,-1.1951,-.9983;1.1836,.0021,-2.309;.2478,.1742,-2.5427;1.4572,.7859,-1.8225;2.0837,-.7228,1.7997;1.5937,-1.1343,1.0448;2.1469,-1.4194,2.4599;-1.8957,-1.0494,.2647;-1.6271,-.1064,.3349;-2.1051,-1.3098,1.1668; 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 379.5209314160 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 3.263e-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:-.9302,1.5064,.4289;-.2394,1.4068,-.2335;-.457,1.4193,1.29;-.1995,-1.6139,-.048;.3951,1.1362,2.7523;1.0324,.4515,2.4363;-1.4913,.4267,-2.8802;-1.68,1.2593,-2.4355;.9305,1.9234,2.8893;-1.9134,-.2334,-2.3202;.7383,-1.7993,-.2548;.9411,-1.1951,-.9983;1.1836,.0021,-2.309;.2478,.1742,-2.5427;1.4572,.7859,-1.8225;2.0837,-.7228,1.7997;1.5937,-1.1343,1.0448;2.1469,-1.4194,2.4599;-1.8957,-1.0494,.2647;-1.6271,-.1064,.3349;-2.1051,-1.3098,1.1668; 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 1570 GEPOL Volume 832.3301 GEPOL Surface-area 706.1109 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.2s -534.00000379 379.52093142 -913.52093521 -1491.34218672 577.82125151 -0.07582440 -1064.69359773 530.69359394 2.00623036 35.000002886488 35.000002886488 70.000005772976 -35.081496843529 -3.121910670481 -38.203407514010 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 -530.5276 -530.1044 -530.0156 -530.0098 -529.9958 -529.9612 -529.7256 -30.5577 -30.3484 -30.0732 -30.0539 -29.8858 -29.5580 -29.3836 -16.1277 -15.8875 -15.8767 -15.8402 -15.7627 -15.7275 -15.5741 -12.9929 -12.7981 -12.7047 -12.2662 -12.0996 -12.0265 -11.6481 -10.3011 -9.9934 -9.9440 -9.9154 -9.8833 -9.8365 -9.7117 2.4583 4.1179 4.2929 4.9472 5.1098 6.0654 6.7565 6.9690 8.3520 8.6187 8.7642 9.4003 9.7265 10.0928 22.2718 22.6363 22.8435 23.2356 23.9554 24.0404 24.3585 24.9877 25.3466 25.8945 25.9918 26.6734 26.7984 27.1070 27.4602 27.7494 28.1461 28.4606 28.7210 29.0732 29.7022 30.8563 31.2975 31.6143 32.1182 32.3770 32.6387 33.2796 33.6739 34.2667 35.2803 35.3599 36.5344 37.4960 40.3041 46.9006 47.7653 47.9340 48.2410 48.3092 48.3668 48.4332 48.4809 48.6251 48.6673 48.7141 48.8051 48.8286 48.9042 48.9859 49.0929 49.2330 49.2907 49.4545 49.5118 49.7369 51.2352 51.8626 52.5450 53.7782 53.9745 54.4224 55.9618 65.0424 68.4260 68.4888 69.1336 69.2224 69.4913 70.9038 72.5399 74.3092 74.4869 74.9061 75.4469 75.5902 76.1508 686.9442 688.5351 689.9303 693.5113 694.8649 695.7499 696.6325 -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 -0.921099 0.450181 0.458262 0.445156 -0.919618 0.460421 -0.870376 0.470268 0.457617 0.467149 -0.951619 0.449849 -0.910267 0.459326 0.461929 -0.922644 0.460054 0.457178 -0.915374 0.456111 0.457496 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 8.9211 0.5498 0.5417 0.5548 8.9196 0.5396 8.8704 0.5297 0.5424 0.5329 8.9516 0.5502 8.9103 0.5407 0.5381 8.9226 0.5399 0.5428 8.9154 0.5439 0.5425 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 -0.9211 0.4502 0.4583 0.4452 -0.9196 0.4604 -0.8704 0.4703 0.4576 0.4671 -0.9516 0.4498 -0.9103 0.4593 0.4619 -0.9226 0.4601 0.4572 -0.9154 0.4561 0.4575 1.6169 0.7910 0.8194 0.8301 1.6218 0.8161 1.6806 0.7652 0.7747 0.7724 1.5881 0.8239 1.6336 0.8133 0.7721 1.6165 0.8179 0.7749 1.6237 0.8191 0.7753 1.6169 0.7910 0.8194 0.8301 1.6218 0.8161 1.6806 0.7652 0.7747 0.7724 1.5881 0.8239 1.6336 0.8133 0.7721 1.6165 0.8179 0.7749 1.6237 0.8191 0.7753 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.7667 0.6513 0.1576 0.1672 0.6825 0.1464 0.6467 0.7759 0.1679 0.7619 0.7580 0.1397 0.6778 0.1773 0.1477 0.6728 0.7699 0.6401 0.7760 0.6581 0.7756 0 1 0 2 0 19 2 4 3 10 3 18 4 5 4 8 5 15 6 7 6 9 6 13 10 11 10 16 11 12 12 13 12 14 15 16 15 17 18 19 18 20 -0.007182759 -533.955945724242 -0.03247 -0.17754 -0.21001 1.17219 0.16872 1.34091 1.34647 -0.27820 1.06827 1.72724 4.39029 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:-.9435,1.5117,.4284;-.2595,1.4224,-.2442;-.4579,1.422,1.2828;-.1986,-1.6081,-.0453;.3973,1.1329,2.7419;1.0329,.4443,2.4294;-1.487,.4198,-2.8743;-1.6816,1.2567,-2.4384;.9358,1.9187,2.8771;-1.9065,-.2369,-2.3087;.7386,-1.7967,-.2522;.9428,-1.1938,-.9972;1.1878,.0067,-2.3026;.2523,.1774,-2.537;1.458,.7904,-1.8141;2.089,-.7316,1.8024;1.6011,-1.1398,1.0436;2.1456,-1.4297,2.4619;-1.8962,-1.0469,.2658;-1.6331,-.1024,.3363;-2.1057,-1.3087,1.1676; 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 379.6063783209 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 3.259e-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:-.9435,1.5117,.4284;-.2595,1.4224,-.2442;-.4579,1.422,1.2828;-.1986,-1.6081,-.0453;.3973,1.1329,2.7419;1.0329,.4443,2.4294;-1.487,.4198,-2.8743;-1.6816,1.2567,-2.4384;.9358,1.9187,2.8771;-1.9065,-.2369,-2.3087;.7386,-1.7967,-.2522;.9428,-1.1938,-.9972;1.1878,.0067,-2.3026;.2523,.1774,-2.537;1.458,.7904,-1.8141;2.089,-.7316,1.8024;1.6011,-1.1398,1.0436;2.1456,-1.4297,2.4619;-1.8962,-1.0469,.2658;-1.6331,-.1024,.3363;-2.1057,-1.3087,1.1676; 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 1569 GEPOL Volume 832.3000 GEPOL Surface-area 705.9629 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.2s -534.00007621 379.60637832 -913.60645453 -1491.52152524 577.91507071 -0.07591514 -1064.68935691 530.68928070 2.00623867 35.000009513770 35.000009513770 70.000019027539 -35.080830057103 -3.121912513113 -38.202742570216 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 -530.5307 -530.1029 -530.0198 -530.0137 -529.9990 -529.9603 -529.7271 -30.5560 -30.3436 -30.0725 -30.0502 -29.8834 -29.5534 -29.3796 -16.1272 -15.8815 -15.8734 -15.8369 -15.7580 -15.7245 -15.5726 -12.9954 -12.7997 -12.7049 -12.2665 -12.0968 -12.0257 -11.6451 -10.3015 -9.9931 -9.9425 -9.9151 -9.8840 -9.8353 -9.7097 2.4555 4.1160 4.2934 4.9471 5.1075 6.0623 6.7585 6.9692 8.3433 8.6241 8.7676 9.3958 9.7322 10.0945 22.2739 22.6436 22.8363 23.2441 23.9467 24.0370 24.3665 24.9875 25.3440 25.8859 25.9899 26.6612 26.7996 27.1042 27.4540 27.7420 28.1525 28.4593 28.7328 29.0871 29.6909 30.8612 31.2945 31.6294 32.0976 32.3908 32.6451 33.2717 33.6663 34.2654 35.2912 35.3799 36.5125 37.4897 40.3141 46.9100 47.7601 47.9389 48.2436 48.3097 48.3717 48.4347 48.4839 48.6233 48.6706 48.7164 48.8003 48.8291 48.9077 48.9897 49.0930 49.2327 49.2879 49.4614 49.5167 49.7317 51.2458 51.8656 52.5435 53.7794 53.9681 54.4114 55.9621 65.0347 68.4223 68.4951 69.1310 69.2230 69.4754 70.9131 72.5227 74.3256 74.5060 74.9083 75.4327 75.5764 76.1362 686.9491 688.5225 689.9381 693.5335 694.8702 695.7533 696.6302 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 -0.921260 0.450394 0.458304 0.445142 -0.919570 0.460324 -0.870459 0.470442 0.457645 0.467084 -0.951781 0.449935 -0.910279 0.459452 0.461831 -0.922857 0.460234 0.457077 -0.915385 0.456247 0.457479 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 8.9213 0.5496 0.5417 0.5549 8.9196 0.5397 8.8705 0.5296 0.5424 0.5329 8.9518 0.5501 8.9103 0.5405 0.5382 8.9229 0.5398 0.5429 8.9154 0.5438 0.5425 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 -0.9213 0.4504 0.4583 0.4451 -0.9196 0.4603 -0.8705 0.4704 0.4576 0.4671 -0.9518 0.4499 -0.9103 0.4595 0.4618 -0.9229 0.4602 0.4571 -0.9154 0.4562 0.4575 1.6167 0.7908 0.8192 0.8301 1.6218 0.8163 1.6806 0.7650 0.7747 0.7726 1.5879 0.8238 1.6336 0.8132 0.7721 1.6164 0.8176 0.7750 1.6238 0.8189 0.7753 1.6167 0.7908 0.8192 0.8301 1.6218 0.8163 1.6806 0.7650 0.7747 0.7726 1.5879 0.8238 1.6336 0.8132 0.7721 1.6164 0.8176 0.7750 1.6238 0.8189 0.7753 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.7667 0.6510 0.1579 0.1673 0.6824 0.1465 0.6467 0.7758 0.1681 0.7618 0.7577 0.1398 0.6774 0.1776 0.1480 0.6726 0.7700 0.6396 0.7761 0.6577 0.7755 0 1 0 2 0 19 2 4 3 10 3 18 4 5 4 8 5 15 6 7 6 9 6 13 10 11 10 16 11 12 12 13 12 14 15 16 15 17 18 19 18 20 -0.007184051 -533.955971337195 -0.03867 -0.17847 -0.21714 1.18245 0.16847 1.35092 1.32758 -0.27951 1.04807 1.72354 4.38089 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:-.9818,1.5277,.4257;-.3192,1.4675,-.2755;-.4625,1.4239,1.2607;-.1981,-1.5904,-.0434;.4088,1.1216,2.7061;1.0447,.4276,2.4039;-1.476,.3954,-2.8573;-1.6851,1.2462,-2.4511;.9506,1.9058,2.8394;-1.8787,-.2492,-2.2655;.7377,-1.7895,-.2489;.9507,-1.1834,-.9904;1.2013,.026,-2.2811;.2651,.1867,-2.5187;1.455,.8085,-1.7811;2.1052,-.7619,1.8061;1.6087,-1.162,1.0472;2.1398,-1.4582,2.47;-1.8979,-1.0399,.2692;-1.6501,-.0908,.3372;-2.1066,-1.3032,1.1709; 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 379.9727761774 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 3.245e-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:-.9818,1.5277,.4257;-.3192,1.4675,-.2755;-.4625,1.4239,1.2607;-.1981,-1.5904,-.0434;.4088,1.1216,2.7061;1.0447,.4276,2.4039;-1.476,.3954,-2.8573;-1.6851,1.2462,-2.4511;.9506,1.9058,2.8394;-1.8787,-.2492,-2.2655;.7377,-1.7895,-.2489;.9507,-1.1834,-.9904;1.2013,.026,-2.2811;.2651,.1867,-2.5187;1.455,.8085,-1.7811;2.1052,-.7619,1.8061;1.6087,-1.162,1.0472;2.1398,-1.4582,2.47;-1.8979,-1.0399,.2692;-1.6501,-.0908,.3372;-2.1066,-1.3032,1.1709; 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 1572 GEPOL Volume 832.2355 GEPOL Surface-area 704.8405 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.2s -534.00027260 379.97277618 -913.97304878 -1492.24362313 578.27057435 -0.07654293 -1064.66252885 530.66225624 2.00629028 35.000016091818 35.000016091818 70.000032183635 -35.077681435809 -3.121881877212 -38.199563313021 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 -530.5273 -530.1051 -530.0175 -530.0065 -529.9991 -529.9450 -529.7255 -30.5432 -30.3274 -30.0660 -30.0415 -29.8729 -29.5352 -29.3678 -16.1228 -15.8699 -15.8540 -15.8292 -15.7357 -15.7157 -15.5648 -12.9944 -12.7981 -12.6953 -12.2665 -12.0921 -12.0158 -11.6470 -10.2963 -9.9902 -9.9395 -9.9140 -9.8719 -9.8282 -9.7055 2.4436 4.1113 4.2887 4.9520 5.1048 6.0615 6.7697 6.9757 8.3190 8.6373 8.7865 9.3902 9.7502 10.1015 22.2965 22.6706 22.8235 23.2710 23.9180 24.0366 24.3975 25.0003 25.3477 25.8599 25.9893 26.6305 26.8085 27.1068 27.4496 27.7338 28.1715 28.4448 28.7604 29.1206 29.6668 30.8654 31.2989 31.6757 32.0675 32.4289 32.6674 33.2594 33.6376 34.2839 35.3162 35.4803 36.5020 37.4369 40.3444 46.9422 47.7569 47.9517 48.2488 48.3086 48.4000 48.4391 48.4943 48.6306 48.6792 48.7219 48.7865 48.8364 48.9238 49.0065 49.1072 49.2359 49.2888 49.4744 49.5300 49.7252 51.2860 51.8966 52.5191 53.7725 53.9524 54.3855 55.9762 65.0019 68.4064 68.5098 69.1449 69.2214 69.4894 70.9513 72.4706 74.3306 74.5414 74.8708 75.4216 75.5440 76.0896 686.9747 688.5192 689.9648 693.5911 694.8966 695.7914 696.6516 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 -0.920721 0.450427 0.458154 0.445163 -0.919484 0.460032 -0.870446 0.470721 0.457742 0.466813 -0.952098 0.449979 -0.910334 0.459566 0.461663 -0.923003 0.460476 0.456649 -0.915569 0.456625 0.457648 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 8.9207 0.5496 0.5418 0.5548 8.9195 0.5400 8.8704 0.5293 0.5423 0.5332 8.9521 0.5500 8.9103 0.5404 0.5383 8.9230 0.5395 0.5434 8.9156 0.5434 0.5424 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 -0.9207 0.4504 0.4582 0.4452 -0.9195 0.4600 -0.8704 0.4707 0.4577 0.4668 -0.9521 0.4500 -0.9103 0.4596 0.4617 -0.9230 0.4605 0.4566 -0.9156 0.4566 0.4576 1.6172 0.7907 0.8189 0.8301 1.6216 0.8167 1.6810 0.7647 0.7745 0.7736 1.5876 0.8238 1.6337 0.8131 0.7724 1.6164 0.8171 0.7754 1.6240 0.8186 0.7751 1.6172 0.7907 0.8189 0.8301 1.6216 0.8167 1.6810 0.7647 0.7745 0.7736 1.5876 0.8238 1.6337 0.8131 0.7724 1.6164 0.8171 0.7754 1.6240 0.8186 0.7751 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.7668 0.6505 0.1591 0.1672 0.6819 0.1467 0.6464 0.7757 0.1690 0.7617 0.7566 0.1401 0.6764 0.1786 0.1490 0.6722 0.7702 0.6382 0.7765 0.6561 0.7752 0 1 0 2 0 19 2 4 3 10 3 18 4 5 4 8 5 15 6 7 6 9 6 13 10 11 10 16 11 12 12 13 12 14 15 16 15 17 18 19 18 20 -0.007198065 -533.955979836809 -0.06685 -0.18148 -0.24833 1.22383 0.16859 1.39243 1.30200 -0.28006 1.02194 1.74496 4.43533 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:-.967,1.5218,.4243;-.2974,1.4491,-.2657;-.4604,1.4224,1.2659;-.2,-1.5961,-.045;.4063,1.1254,2.7151;1.0426,.4334,2.4104;-1.4798,.4001,-2.8622;-1.683,1.2467,-2.4477;.9468,1.9104,2.8487;-1.8854,-.2473,-2.2759;.7363,-1.7924,-.251;.9469,-1.1847,-.9914;1.1966,.0246,-2.2837;.2605,.1858,-2.5221;1.4526,.8081,-1.7867;2.0997,-.7535,1.8043;1.6057,-1.1561,1.0457;2.1392,-1.4497,2.4676;-1.8977,-1.0417,.2677;-1.6444,-.0942,.3356;-2.1066,-1.3041,1.1695; 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 380.0186287337 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 3.250e-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 0.007 sec Total time needed 0.013 sec 0 1 pbeh-3c DEFGRID2 loosescf smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 cpcm smd true smdsolvent "WATER" 111.99579999999999 AuxInfo=1/0/N:1;11;5;7;13;16;19/rA:21nOHHHOHOHHHOHOHHOHHOHH/rB:s1;s1;;;s5;;s7;s5;s7;s4;s11;;s13;s13;;s16;s16;;s19;s19;/rC:-.967,1.5218,.4243;-.2974,1.4491,-.2657;-.4604,1.4224,1.2659;-.2,-1.5961,-.045;.4063,1.1254,2.7151;1.0426,.4334,2.4104;-1.4798,.4001,-2.8622;-1.683,1.2467,-2.4477;.9468,1.9104,2.8487;-1.8854,-.2473,-2.2759;.7363,-1.7924,-.251;.9469,-1.1847,-.9914;1.1966,.0246,-2.2837;.2605,.1858,-2.5221;1.4526,.8081,-1.7867;2.0997,-.7535,1.8043;1.6057,-1.1561,1.0457;2.1392,-1.4497,2.4676;-1.8977,-1.0417,.2677;-1.6444,-.0942,.3356;-2.1066,-1.3041,1.1695; 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 1569 GEPOL Volume 832.1329 GEPOL Surface-area 704.8488 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.2s -534.00027527 380.01862873 -914.01890400 -1492.32581936 578.30691536 -0.07639835 -1064.67726314 530.67698787 2.00626235 35.000015758473 35.000015758473 70.000031516946 -35.079474155345 -3.121983158718 -38.201457314063 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 -530.5278 -530.1051 -530.0165 -530.0028 -529.9998 -529.9515 -529.7260 -30.5531 -30.3370 -30.0703 -30.0468 -29.8791 -29.5458 -29.3718 -16.1291 -15.8738 -15.8658 -15.8324 -15.7465 -15.7243 -15.5641 -12.9952 -12.8005 -12.6996 -12.2700 -12.0949 -12.0211 -11.6490 -10.2991 -9.9920 -9.9411 -9.9140 -9.8768 -9.8317 -9.7062 2.4498 4.1159 4.2890 4.9546 5.1082 6.0729 6.7690 6.9840 8.3353 8.6382 8.7907 9.3969 9.7505 10.0994 22.2926 22.6656 22.8248 23.2620 23.9285 24.0337 24.3911 24.9971 25.3500 25.8690 25.9914 26.6488 26.8044 27.1122 27.4580 27.7360 28.1618 28.4471 28.7529 29.1141 29.6817 30.8684 31.3086 31.6645 32.0822 32.4218 32.6649 33.2684 33.6520 34.2884 35.3280 35.4805 36.5217 37.4700 40.3478 46.9351 47.7593 47.9435 48.2484 48.3104 48.3861 48.4354 48.4885 48.6275 48.6751 48.7189 48.7921 48.8349 48.9205 49.0000 49.1022 49.2352 49.2898 49.4699 49.5244 49.7318 51.2720 51.8844 52.5277 53.7756 53.9554 54.3996 55.9719 65.0250 68.4307 68.5152 69.1455 69.2364 69.4938 70.9523 72.5032 74.3313 74.5375 74.9007 75.4472 75.5773 76.1024 686.9732 688.5359 689.9656 693.5787 694.8945 695.7929 696.6487 -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 -0.920970 0.450349 0.458187 0.445134 -0.919566 0.460146 -0.870443 0.470620 0.457671 0.466877 -0.952111 0.449924 -0.910298 0.459549 0.461820 -0.922850 0.460360 0.456821 -0.915447 0.456579 0.457646 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 8.9210 0.5497 0.5418 0.5549 8.9196 0.5399 8.8704 0.5294 0.5423 0.5331 8.9521 0.5501 8.9103 0.5405 0.5382 8.9228 0.5396 0.5432 8.9154 0.5434 0.5424 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 -0.9210 0.4503 0.4582 0.4451 -0.9196 0.4601 -0.8704 0.4706 0.4577 0.4669 -0.9521 0.4499 -0.9103 0.4595 0.4618 -0.9228 0.4604 0.4568 -0.9154 0.4566 0.4576 1.6170 0.7909 0.8191 0.8302 1.6216 0.8165 1.6810 0.7648 0.7746 0.7734 1.5876 0.8239 1.6338 0.8131 0.7722 1.6165 0.8173 0.7753 1.6241 0.8186 0.7752 1.6170 0.7909 0.8191 0.8302 1.6216 0.8165 1.6810 0.7648 0.7746 0.7734 1.5876 0.8239 1.6338 0.8131 0.7722 1.6165 0.8173 0.7753 1.6241 0.8186 0.7752 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.7666 0.6508 0.1587 0.1673 0.6820 0.1468 0.6464 0.7758 0.1688 0.7617 0.7569 0.1402 0.6767 0.1782 0.1487 0.6721 0.7700 0.6388 0.7763 0.6565 0.7753 0 1 0 2 0 19 2 4 3 10 3 18 4 5 4 8 5 15 6 7 6 9 6 13 10 11 10 16 11 12 12 13 12 14 15 16 15 17 18 19 18 20 -0.007201753 -533.956009986354 -0.05956 -0.18009 -0.23965 1.21103 0.16792 1.37895 1.31515 -0.27952 1.03563 1.74111 4.42556 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:-.9654,1.5209,.4224;-.297,1.4466,-.2668;-.4593,1.4216,1.2636;-.203,-1.5962,-.0464;.4099,1.1262,2.7108;1.0451,.4328,2.4075;-1.4798,.3926,-2.8601;-1.6834,1.2415,-2.4521;.9511,1.9109,2.8422;-1.8792,-.2511,-2.2653;.7332,-1.7924,-.253;.9445,-1.1809,-.9897;1.1981,.0334,-2.2771;.2614,.1888,-2.5188;1.4475,.8173,-1.7775;2.0989,-.7567,1.8041;1.6065,-1.1581,1.044;2.1327,-1.452,2.4683;-1.899,-1.0406,.2659;-1.6438,-.0937,.3336;-2.1076,-1.3029,1.1677; 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 380.2486267809 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 3.250e-02 Time for diagonalization 0.005 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.010 sec Total time needed 0.016 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:-.9654,1.5209,.4224;-.297,1.4466,-.2668;-.4593,1.4216,1.2636;-.203,-1.5962,-.0464;.4099,1.1262,2.7108;1.0451,.4328,2.4075;-1.4798,.3926,-2.8601;-1.6834,1.2415,-2.4521;.9511,1.9109,2.8422;-1.8792,-.2511,-2.2653;.7332,-1.7924,-.253;.9445,-1.1809,-.9897;1.1981,.0334,-2.2771;.2614,.1888,-2.5188;1.4475,.8173,-1.7775;2.0989,-.7567,1.8041;1.6065,-1.1581,1.044;2.1327,-1.452,2.4683;-1.899,-1.0406,.2659;-1.6438,-.0937,.3336;-2.1076,-1.3029,1.1677; 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 1570 GEPOL Volume 832.0132 GEPOL Surface-area 704.1662 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.2s -534.00035469 380.24862678 -914.24898147 -1492.77395084 578.52496937 -0.07649915 -1064.69045108 530.69009639 2.00623765 35.000016166477 35.000016166477 70.000032332954 -35.080780313230 -3.122106650572 -38.202886963802 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 -530.5353 -530.1065 -530.0201 -530.0166 -529.9992 -529.9604 -529.7248 -30.5593 -30.3455 -30.0745 -30.0510 -29.8834 -29.5545 -29.3736 -16.1355 -15.8778 -15.8738 -15.8344 -15.7563 -15.7333 -15.5625 -12.9952 -12.8053 -12.7025 -12.2744 -12.0981 -12.0250 -11.6531 -10.3016 -9.9958 -9.9420 -9.9158 -9.8821 -9.8363 -9.7056 2.4498 4.1189 4.2844 4.9604 5.1110 6.0877 6.7738 6.9928 8.3432 8.6394 8.8063 9.4031 9.7548 10.0993 22.2969 22.6749 22.8243 23.2630 23.9266 24.0277 24.3940 25.0002 25.3506 25.8656 25.9931 26.6516 26.8030 27.1177 27.4657 27.7335 28.1574 28.4420 28.7538 29.1159 29.6886 30.8719 31.3162 31.6706 32.0854 32.4272 32.6644 33.2726 33.6578 34.2987 35.3477 35.5358 36.5649 37.4919 40.3642 46.9410 47.7593 47.9392 48.2489 48.3113 48.3783 48.4322 48.4859 48.6269 48.6715 48.7168 48.7880 48.8376 48.9233 48.9975 49.0990 49.2371 49.2919 49.4679 49.5246 49.7361 51.2684 51.8727 52.5288 53.7773 53.9558 54.4027 55.9707 65.0315 68.4443 68.5214 69.1552 69.2458 69.4995 70.9658 72.5126 74.3139 74.5560 74.9183 75.4684 75.6143 76.1070 686.9792 688.5446 689.9785 693.5728 694.9046 695.7999 696.6498 -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 -0.921690 0.450500 0.458467 0.445122 -0.919599 0.460178 -0.870679 0.470630 0.457648 0.466915 -0.952202 0.449821 -0.910268 0.459511 0.461950 -0.922800 0.460350 0.456983 -0.915338 0.456784 0.457716 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 8.9217 0.5495 0.5415 0.5549 8.9196 0.5398 8.8707 0.5294 0.5424 0.5331 8.9522 0.5502 8.9103 0.5405 0.5380 8.9228 0.5396 0.5430 8.9153 0.5432 0.5423 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 -0.9217 0.4505 0.4585 0.4451 -0.9196 0.4602 -0.8707 0.4706 0.4576 0.4669 -0.9522 0.4498 -0.9103 0.4595 0.4620 -0.9228 0.4604 0.4570 -0.9153 0.4568 0.4577 1.6162 0.7910 0.8190 0.8302 1.6216 0.8165 1.6808 0.7647 0.7746 0.7736 1.5874 0.8240 1.6339 0.8131 0.7722 1.6167 0.8174 0.7751 1.6245 0.8183 0.7751 1.6162 0.7910 0.8190 0.8302 1.6216 0.8165 1.6808 0.7647 0.7746 0.7736 1.5874 0.8240 1.6339 0.8131 0.7722 1.6167 0.8174 0.7751 1.6245 0.8183 0.7751 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.7662 0.6506 0.1586 0.1674 0.6819 0.1469 0.6463 0.7758 0.1689 0.7617 0.7565 0.1402 0.6768 0.1780 0.1487 0.6720 0.7698 0.6390 0.7762 0.6563 0.7752 0 1 0 2 0 19 2 4 3 10 3 18 4 5 4 8 5 15 6 7 6 9 6 13 10 11 10 16 11 12 12 13 12 14 15 16 15 17 18 19 18 20 -0.007213657 -533.956029525199 -0.06341 -0.17917 -0.24258 1.21321 0.16666 1.37988 1.31912 -0.27712 1.04200 1.74605 4.43809 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:-.9654,1.5209,.4224;-.297,1.4466,-.2668;-.4593,1.4216,1.2636;-.203,-1.5962,-.0464;.4099,1.1262,2.7108;1.0451,.4328,2.4075;-1.4798,.3926,-2.8601;-1.6834,1.2415,-2.4521;.9511,1.9109,2.8422;-1.8792,-.2511,-2.2653;.7332,-1.7924,-.253;.9445,-1.1809,-.9897;1.1981,.0334,-2.2771;.2614,.1888,-2.5188;1.4475,.8173,-1.7775;2.0989,-.7567,1.8041;1.6065,-1.1581,1.044;2.1327,-1.452,2.4683;-1.899,-1.0406,.2659;-1.6438,-.0937,.3336;-2.1076,-1.3029,1.1677; 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 380.2486267809 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 3.250e-02 Time for diagonalization 0.006 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:-.9654,1.5209,.4224;-.297,1.4466,-.2668;-.4593,1.4216,1.2636;-.203,-1.5962,-.0464;.4099,1.1262,2.7108;1.0451,.4328,2.4075;-1.4798,.3926,-2.8601;-1.6834,1.2415,-2.4521;.9511,1.9109,2.8422;-1.8792,-.2511,-2.2653;.7332,-1.7924,-.253;.9445,-1.1809,-.9897;1.1981,.0334,-2.2771;.2614,.1888,-2.5188;1.4475,.8173,-1.7775;2.0989,-.7567,1.8041;1.6065,-1.1581,1.044;2.1327,-1.452,2.4683;-1.899,-1.0406,.2659;-1.6438,-.0937,.3336;-2.1076,-1.3029,1.1677; 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 1570 GEPOL Volume 832.0132 GEPOL Surface-area 704.1662 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.2s -534.00030308 380.24862678 -914.24892986 -1492.77096909 578.52203922 -0.07649862 -1064.68709108 530.68678800 2.00624382 35.000016167909 35.000016167909 70.000032335819 -35.080685732590 -3.122103448616 -38.202789181206 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 -530.5310 -530.1066 -530.0161 -530.0035 -529.9980 -529.9560 -529.7245 -30.5578 -30.3432 -30.0728 -30.0502 -29.8821 -29.5516 -29.3730 -16.1341 -15.8757 -15.8734 -15.8340 -15.7541 -15.7315 -15.5621 -12.9944 -12.8034 -12.7006 -12.2736 -12.0968 -12.0228 -11.6521 -10.3000 -9.9936 -9.9418 -9.9147 -9.8792 -9.8342 -9.7052 2.4508 4.1195 4.2847 4.9610 5.1116 6.0885 6.7741 6.9939 8.3437 8.6404 8.8076 9.4038 9.7562 10.1003 22.2978 22.6753 22.8253 23.2638 23.9270 24.0281 24.3954 25.0013 25.3518 25.8664 25.9937 26.6527 26.8038 27.1200 27.4665 27.7345 28.1586 28.4429 28.7547 29.1164 29.6897 30.8732 31.3170 31.6719 32.0863 32.4280 32.6656 33.2736 33.6591 34.3002 35.3490 35.5370 36.5662 37.4933 40.3652 46.9420 47.7609 47.9403 48.2496 48.3120 48.3815 48.4331 48.4869 48.6276 48.6726 48.7174 48.7905 48.8384 48.9242 48.9993 49.1002 49.2380 49.2926 49.4691 49.5257 49.7380 51.2699 51.8738 52.5297 53.7784 53.9568 54.4044 55.9713 65.0326 68.4452 68.5233 69.1560 69.2476 69.5005 70.9662 72.5138 74.3142 74.5567 74.9197 75.4698 75.6165 76.1080 686.9815 688.5505 689.9809 693.5747 694.9079 695.8067 696.6510 -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 -0.921465 0.450415 0.458394 0.445125 -0.919620 0.460183 -0.870619 0.470624 0.457638 0.466870 -0.952211 0.449818 -0.910292 0.459510 0.461957 -0.922739 0.460334 0.456959 -0.915356 0.456756 0.457719 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 8.9215 0.5496 0.5416 0.5549 8.9196 0.5398 8.8706 0.5294 0.5424 0.5331 8.9522 0.5502 8.9103 0.5405 0.5380 8.9227 0.5397 0.5430 8.9154 0.5432 0.5423 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 -0.9215 0.4504 0.4584 0.4451 -0.9196 0.4602 -0.8706 0.4706 0.4576 0.4669 -0.9522 0.4498 -0.9103 0.4595 0.4620 -0.9227 0.4603 0.4570 -0.9154 0.4568 0.4577 1.6164 0.7911 0.8190 0.8302 1.6215 0.8165 1.6809 0.7647 0.7746 0.7736 1.5874 0.8240 1.6339 0.8131 0.7722 1.6167 0.8174 0.7751 1.6245 0.8184 0.7751 1.6164 0.7911 0.8190 0.8302 1.6215 0.8165 1.6809 0.7647 0.7746 0.7736 1.5874 0.8240 1.6339 0.8131 0.7722 1.6167 0.8174 0.7751 1.6245 0.8184 0.7751 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.7662 0.6507 0.1587 0.1674 0.6819 0.1469 0.6463 0.7758 0.1689 0.7617 0.7565 0.1403 0.6768 0.1780 0.1487 0.6720 0.7698 0.6390 0.7762 0.6562 0.7751 0 1 0 2 0 19 2 4 3 10 3 18 4 5 4 8 5 15 6 7 6 9 6 13 10 11 10 16 11 12 12 13 12 14 15 16 15 17 18 19 18 20 -0.007213657 -533.955977920206 -0.06341 -0.17921 -0.24262 1.21321 0.16692 1.38013 1.31912 -0.27724 1.04188 1.74618 4.43843