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:-1.1567,2.5857,-.6091;-.4803,2.3496,.0696;-.6621,2.6764,-1.4342;2.9087,-.1198,-.7554;-1.8801,-.0342,-.8655;-2.7606,-.1186,-1.2491;1.104,-2.2234,1.2974;1.5915,-2.1645,2.1386;-1.704,.9357,-.8108;1.5281,-1.5531,.7148;2.0252,-.2207,-.3762;1.4274,-.4686,-1.1278;.2367,-1.0893,-2.2424;-.5731,-.7328,-1.8024;.2599,-2.036,-1.9928;-1.0638,-.574,1.8586;-1.4588,-.4524,.9823;-.3332,-1.2077,1.7016;.6206,1.6606,1.2427;1.2123,1.1539,.6559;.0209,.9729,1.6034; Method DFT(GTOs) Exchange PBE PBE kappa parameter XKappa 1.024500 XMuePBE 0.123457 Correlation PBE PBE beta parameter CBetaPBE 0.030000 LDAOpt PW91-LDA PostSCFGGA off Hybrid DFT is turned on ScalHFX 0.420000 ScalDFX 0.580000 ScalDFC 1.000000 ScalLDAC 1.000000 Perturbative correction 0.000000 Density functional embedding theory OFF RI-approximation to the Coulomb term is turned on functions 497 RIJ-ON(X) (HFX calculated with O(N)) on functions 497 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 70 Dim 133 ENuc 391.0794125150 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 3.508e-02 Time for diagonalization 0.005 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.010 sec Total time needed 0.015 sec 0 1 pbeh-3c DEFGRID2 loosescf smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 cpcm smd true smdsolvent "WATER" 111.99579999999999 AuxInfo=1/0/N:1;11;5;7;13;16;19/rA:21nOHHHOHOHHHOHOHHOHHOHH/rB:s1;s1;;;s5;;s7;s5;s7;s4;s11;;s13;s13;;s16;s16;;s19;s19;/rC:-1.1567,2.5857,-.6091;-.4803,2.3496,.0696;-.6621,2.6764,-1.4342;2.9087,-.1198,-.7554;-1.8801,-.0342,-.8655;-2.7606,-.1186,-1.2491;1.104,-2.2234,1.2974;1.5915,-2.1645,2.1386;-1.704,.9357,-.8108;1.5281,-1.5531,.7148;2.0252,-.2207,-.3762;1.4274,-.4686,-1.1278;.2367,-1.0893,-2.2424;-.5731,-.7328,-1.8024;.2599,-2.036,-1.9928;-1.0638,-.574,1.8586;-1.4588,-.4524,.9823;-.3332,-1.2077,1.7016;.6206,1.6606,1.2427;1.2123,1.1539,.6559;.0209,.9729,1.6034; Epsilon 78.3550 Refrac 1.3328 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM O H 1.5200 1.2000 Solvent: WATER Soln 1.3328 Soln25 1.3323 Sola 0.0000 Solb 0.0000 Solg 0.0000 Solc 0.0000 Solh 0.0000 Calculating surface done! ( 0.0s) GEPOL surface points 1545 GEPOL Volume 824.9645 GEPOL Surface-area 668.9915 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.2s -534.00818586 391.07941251 -925.08759837 -1514.96301307 589.87541470 -0.06427425 -1064.54251681 530.53433096 2.00654784 34.999962780841 34.999962780841 69.999925561683 -35.059403804375 -3.123731846109 -38.183135650484 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 -530.3610 -530.3409 -530.1662 -530.1062 -530.0845 -529.9255 -529.7113 -30.4952 -30.2751 -30.0620 -29.9495 -29.7075 -29.6575 -29.3964 -16.2173 -16.1554 -15.8528 -15.7533 -15.6288 -15.5771 -15.5033 -13.1215 -13.0738 -12.5128 -12.2224 -12.0754 -11.9055 -11.4827 -10.2127 -10.2014 -10.0269 -9.9964 -9.9160 -9.8063 -9.6698 2.8143 4.1286 4.6864 4.8105 5.1833 5.8718 7.0400 7.8599 8.0021 8.6346 8.8210 9.1603 9.3278 9.6088 22.5814 22.7123 22.8785 23.5761 23.7597 24.4721 24.9805 25.0100 25.3275 25.7389 26.0896 26.8419 27.0158 27.2133 27.5371 27.9528 28.1523 28.2809 29.3789 30.0423 30.5107 30.9470 31.0392 31.3083 31.7631 32.3132 32.9034 33.1004 33.6345 33.8115 34.7536 36.1421 37.1083 38.8849 39.5518 46.4850 47.4514 48.1008 48.1866 48.3197 48.3580 48.3829 48.5197 48.5992 48.6305 48.8054 48.8300 48.8758 48.9421 49.0450 49.2104 49.4309 49.4890 49.6714 50.1644 50.8444 51.5146 53.0880 53.6851 53.9281 54.2417 55.1765 55.4045 67.5574 67.8598 68.3089 68.8523 69.2194 69.5064 70.1205 73.3831 73.6065 73.6290 74.1957 74.4463 74.6570 74.8626 687.1917 687.9445 692.0634 693.7733 694.6451 694.8426 696.0822 -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 -0.913794 0.457630 0.458643 0.470055 -0.894621 0.470086 -0.911476 0.459189 0.464693 0.457995 -0.897522 0.466749 -0.911884 0.463921 0.459233 -0.945970 0.443993 0.443512 -0.932849 0.451033 0.441382 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 8.9138 0.5424 0.5414 0.5299 8.8946 0.5299 8.9115 0.5408 0.5353 0.5420 8.8975 0.5333 8.9119 0.5361 0.5408 8.9460 0.5560 0.5565 8.9328 0.5490 0.5586 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 -0.9138 0.4576 0.4586 0.4701 -0.8946 0.4701 -0.9115 0.4592 0.4647 0.4580 -0.8975 0.4667 -0.9119 0.4639 0.4592 -0.9460 0.4440 0.4435 -0.9328 0.4510 0.4414 1.6282 0.8178 0.7742 0.7647 1.6891 0.7642 1.6263 0.7736 0.8092 0.8139 1.6850 0.8057 1.6326 0.8082 0.7743 1.5819 0.8222 0.8311 1.6085 0.8172 0.8311 1.6282 0.8178 0.7742 0.7647 1.6891 0.7642 1.6263 0.7736 0.8092 0.8139 1.6850 0.8057 1.6326 0.8082 0.7743 1.5819 0.8222 0.8311 1.6085 0.8172 0.8311 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.6561 0.7744 0.1670 0.1626 0.7621 0.7625 0.6392 0.1442 0.1053 0.7750 0.6751 0.1474 0.1344 0.6396 0.1110 0.1645 0.6635 0.7737 0.7167 0.6853 0.1380 0.7051 0.6947 0 1 0 2 0 8 1 18 3 10 4 5 4 8 4 13 4 16 6 7 6 9 6 17 9 10 10 11 10 19 11 12 12 13 12 14 15 16 15 17 15 20 18 19 18 20 -0.007505408 -533.957099800980 1.00271 0.08186 1.08457 -0.81135 -0.06509 -0.87644 -1.59593 -0.34199 -1.93792 2.38746 6.06843 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:-1.1548,2.5662,-.6147;-.4784,2.3403,.0655;-.6509,2.6942,-1.4259;2.9008,-.1388,-.7431;-1.8836,-.0394,-.8659;-2.7649,-.1237,-1.2437;1.1094,-2.2119,1.3062;1.6061,-2.1638,2.1305;-1.7023,.9286,-.824;1.5424,-1.5558,.7216;2.0116,-.2107,-.3793;1.4306,-.4757,-1.1319;.2372,-1.0778,-2.2316;-.5765,-.7323,-1.8009;.2509,-2.0149,-2.001;-1.06,-.5577,1.8524;-1.4735,-.4624,.9791;-.3392,-1.2026,1.7004;.6191,1.6586,1.2412;1.2112,1.1492,.6603;.0267,.9708,1.6024; 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 392.2233854479 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 3.443e-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 0.013 sec Total time needed 0.018 sec 0 1 pbeh-3c DEFGRID2 loosescf smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 cpcm smd true smdsolvent "WATER" 111.99579999999999 AuxInfo=1/0/N:1;11;5;7;13;16;19/rA:21nOHHHOHOHHHOHOHHOHHOHH/rB:s1;s1;;;s5;;s7;s5;s7;s4;s11;;s13;s13;;s16;s16;;s19;s19;/rC:-1.1548,2.5662,-.6147;-.4784,2.3403,.0655;-.6509,2.6942,-1.4259;2.9008,-.1388,-.7431;-1.8836,-.0394,-.8659;-2.7649,-.1237,-1.2437;1.1094,-2.2119,1.3062;1.6061,-2.1638,2.1305;-1.7023,.9286,-.824;1.5424,-1.5558,.7216;2.0116,-.2107,-.3793;1.4306,-.4757,-1.1319;.2372,-1.0778,-2.2316;-.5765,-.7323,-1.8009;.2509,-2.0149,-2.001;-1.06,-.5577,1.8524;-1.4735,-.4624,.9791;-.3392,-1.2026,1.7004;.6191,1.6586,1.2412;1.2112,1.1492,.6603;.0267,.9708,1.6024; Epsilon 78.3550 Refrac 1.3328 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM O H 1.5200 1.2000 Solvent: WATER Soln 1.3328 Soln25 1.3323 Sola 0.0000 Solb 0.0000 Solg 0.0000 Solc 0.0000 Solh 0.0000 Calculating surface done! ( 0.0s) GEPOL surface points 1543 GEPOL Volume 821.9861 GEPOL Surface-area 666.4991 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.2s -534.00915459 392.22338545 -926.23254004 -1517.28901925 591.05647921 -0.06313276 -1064.65955235 530.65039776 2.00632951 34.999967024552 34.999967024552 69.999934049104 -35.074618317996 -3.125305636270 -38.199923954265 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 -530.3404 -530.3116 -530.1444 -530.0862 -530.0789 -529.8962 -529.7139 -30.5437 -30.3143 -30.1252 -30.0034 -29.7472 -29.7229 -29.4101 -16.2410 -16.1834 -15.9066 -15.7840 -15.7025 -15.5850 -15.5084 -13.1650 -13.1092 -12.5372 -12.2496 -12.0882 -11.9291 -11.4794 -10.2133 -10.1989 -10.0331 -10.0230 -9.9443 -9.8043 -9.6586 2.8751 4.1796 4.7613 4.8792 5.2445 5.9467 7.0583 7.9764 8.0506 8.6921 8.8932 9.2636 9.3662 9.6885 22.4953 22.6637 22.9191 23.5661 23.7601 24.4649 24.9945 25.0307 25.3383 25.7116 26.0928 26.9071 27.0617 27.3018 27.5665 27.9888 28.2010 28.3302 29.4551 30.1573 30.5353 30.9688 31.1610 31.4319 31.8034 32.4265 32.9496 33.0728 33.7292 33.8260 34.8191 36.1553 37.1527 38.8222 39.4720 46.5513 47.4636 48.0969 48.1835 48.2930 48.3382 48.3554 48.4847 48.5834 48.6143 48.7484 48.7866 48.8613 48.9224 49.0422 49.1523 49.3775 49.4426 49.5924 50.2147 50.8505 51.6234 53.1403 53.7017 53.8585 54.2469 55.1544 55.3719 67.7560 68.2690 68.5004 69.0072 69.3176 69.7813 70.2988 73.5826 73.7293 73.7784 74.5539 74.6675 74.7438 75.0940 687.2870 688.0454 692.1009 693.8213 694.7811 694.8801 696.1594 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 -0.913838 0.457855 0.458733 0.469161 -0.895467 0.469660 -0.911649 0.459217 0.465662 0.457743 -0.898243 0.467982 -0.912537 0.464313 0.459768 -0.945288 0.444328 0.444121 -0.934806 0.451263 0.442023 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 8.9138 0.5421 0.5413 0.5308 8.8955 0.5303 8.9116 0.5408 0.5343 0.5423 8.8982 0.5320 8.9125 0.5357 0.5402 8.9453 0.5557 0.5559 8.9348 0.5487 0.5580 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 -0.9138 0.4579 0.4587 0.4692 -0.8955 0.4697 -0.9116 0.4592 0.4657 0.4577 -0.8982 0.4680 -0.9125 0.4643 0.4598 -0.9453 0.4443 0.4441 -0.9348 0.4513 0.4420 1.6285 0.8177 0.7740 0.7653 1.6884 0.7645 1.6257 0.7733 0.8083 0.8143 1.6842 0.8048 1.6322 0.8083 0.7734 1.5839 0.8218 0.8301 1.6068 0.8173 0.8311 1.6285 0.8177 0.7740 0.7653 1.6884 0.7645 1.6257 0.7733 0.8083 0.8143 1.6842 0.8048 1.6322 0.8083 0.7734 1.5839 0.8218 0.8301 1.6068 0.8173 0.8311 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.6555 0.7747 0.1677 0.1632 0.7632 0.7629 0.6376 0.1446 0.1059 0.7752 0.6768 0.1455 0.1339 0.6383 0.1117 0.1650 0.6636 0.7733 0.7161 0.6861 0.1397 0.7046 0.6934 0 1 0 2 0 8 1 18 3 10 4 5 4 8 4 13 4 16 6 7 6 9 6 17 9 10 10 11 10 19 11 12 12 13 12 14 15 16 15 17 15 20 18 19 18 20 -0.007521526 -533.957939269856 1.02003 0.07432 1.09435 -0.86682 -0.07045 -0.93728 -1.60444 -0.33837 -1.94281 2.41880 6.14811 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:-1.1513,2.5503,-.6192;-.4767,2.3262,.0632;-.64,2.7034,-1.4212;2.8973,-.1603,-.7428;-1.8888,-.0458,-.8677;-2.7722,-.1275,-1.24;1.1169,-2.2103,1.3142;1.6197,-2.1624,2.1316;-1.7027,.9217,-.8268;1.5427,-1.5537,.7284;2.0076,-.207,-.3779;1.4187,-.4619,-1.1261;.2397,-1.0677,-2.2294;-.5754,-.7239,-1.8034;.2461,-2.0034,-2.0088;-1.0637,-.553,1.849;-1.4728,-.4596,.9731;-.3362,-1.1906,1.7018;.6213,1.6543,1.2442;1.2098,1.1449,.66;.0215,.9673,1.5935; 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 392.6280379552 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 3.405e-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 0.013 sec Total time needed 0.018 sec 0 1 pbeh-3c DEFGRID2 loosescf smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 cpcm smd true smdsolvent "WATER" 111.99579999999999 AuxInfo=1/0/N:1;11;5;7;13;16;19/rA:21nOHHHOHOHHHOHOHHOHHOHH/rB:s1;s1;;;s5;;s7;s5;s7;s4;s11;;s13;s13;;s16;s16;;s19;s19;/rC:-1.1513,2.5503,-.6192;-.4767,2.3262,.0632;-.64,2.7034,-1.4212;2.8973,-.1603,-.7428;-1.8888,-.0458,-.8677;-2.7722,-.1275,-1.24;1.1169,-2.2103,1.3142;1.6197,-2.1624,2.1316;-1.7027,.9217,-.8268;1.5427,-1.5537,.7284;2.0076,-.207,-.3779;1.4187,-.4619,-1.1261;.2397,-1.0677,-2.2294;-.5754,-.7239,-1.8034;.2461,-2.0034,-2.0088;-1.0637,-.553,1.849;-1.4728,-.4596,.9731;-.3362,-1.1906,1.7018;.6213,1.6543,1.2442;1.2098,1.1449,.66;.0215,.9673,1.5935; 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 1538 GEPOL Volume 821.0005 GEPOL Surface-area 665.3816 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.2s -534.00937532 392.62803796 -926.63741328 -1518.05652640 591.41911312 -0.06310939 -1064.67703100 530.66765568 2.00629720 34.999969486957 34.999969486957 69.999938973915 -35.077618974476 -3.125729831320 -38.203348805796 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 -530.3328 -530.2937 -530.1126 -530.0786 -530.0523 -529.8876 -529.7244 -30.5560 -30.3200 -30.1414 -30.0121 -29.7577 -29.7345 -29.4174 -16.2537 -16.1995 -15.9208 -15.7776 -15.7233 -15.5782 -15.5202 -13.1744 -13.1194 -12.5350 -12.2621 -12.0916 -11.9221 -11.4797 -10.2163 -10.1961 -10.0312 -10.0159 -9.9410 -9.8040 -9.6720 2.8879 4.1950 4.7790 4.8973 5.2615 5.9668 7.0812 8.0122 8.0668 8.7266 8.9327 9.2878 9.3883 9.7277 22.5017 22.6555 22.9158 23.5632 23.7542 24.4621 25.0039 25.0354 25.3468 25.7287 26.1050 26.9233 27.0747 27.3236 27.5702 27.9953 28.2428 28.3397 29.4434 30.1988 30.5688 30.9804 31.2151 31.4888 31.8329 32.4851 32.9558 33.0884 33.7662 33.8443 34.8542 36.1887 37.1707 38.8804 39.5051 46.5628 47.4748 48.0905 48.1904 48.2785 48.3403 48.3511 48.4743 48.5881 48.6106 48.7396 48.7791 48.8674 48.9237 49.0525 49.1525 49.3614 49.4416 49.6134 50.2131 50.8572 51.6503 53.1820 53.6908 53.8423 54.2536 55.1735 55.4076 67.8718 68.3555 68.5673 69.0687 69.3582 69.8697 70.3434 73.7095 73.8252 73.8967 74.5936 74.6806 74.8537 75.1276 687.3230 688.1016 692.1712 693.8876 694.8277 694.9365 696.2094 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 -0.913495 0.457643 0.458870 0.468979 -0.896240 0.469628 -0.911457 0.458872 0.466436 0.457315 -0.898553 0.468322 -0.911991 0.464343 0.459731 -0.944734 0.444664 0.443952 -0.935557 0.451369 0.441904 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 8.9135 0.5424 0.5411 0.5310 8.8962 0.5304 8.9115 0.5411 0.5336 0.5427 8.8986 0.5317 8.9120 0.5357 0.5403 8.9447 0.5553 0.5560 8.9356 0.5486 0.5581 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 -0.9135 0.4576 0.4589 0.4690 -0.8962 0.4696 -0.9115 0.4589 0.4664 0.4573 -0.8986 0.4683 -0.9120 0.4643 0.4597 -0.9447 0.4447 0.4440 -0.9356 0.4514 0.4419 1.6291 0.8179 0.7739 0.7655 1.6879 0.7646 1.6254 0.7736 0.8074 0.8148 1.6841 0.8047 1.6332 0.8084 0.7733 1.5849 0.8218 0.8303 1.6062 0.8174 0.8314 1.6291 0.8179 0.7739 0.7655 1.6879 0.7646 1.6254 0.7736 0.8074 0.8148 1.6841 0.8047 1.6332 0.8084 0.7733 1.5849 0.8218 0.8303 1.6062 0.8174 0.8314 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.6550 0.7748 0.1684 0.1640 0.7633 0.7629 0.6360 0.1448 0.1070 0.7756 0.6776 0.1445 0.1339 0.6373 0.1125 0.1659 0.6637 0.7735 0.7149 0.6871 0.1411 0.7039 0.6924 0 1 0 2 0 8 1 18 3 10 4 5 4 8 4 13 4 16 6 7 6 9 6 17 9 10 10 11 10 19 11 12 12 13 12 14 15 16 15 17 15 20 18 19 18 20 -0.007539017 -533.958070138309 1.01254 0.06888 1.08142 -0.85008 -0.07087 -0.92095 -1.61813 -0.34197 -1.96010 2.42066 6.15283 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:-1.1486,2.5354,-.6243;-.4756,2.314,.0607;-.6324,2.7062,-1.4191;2.8974,-.179,-.7369;-1.8973,-.0504,-.867;-2.7827,-.1304,-1.2347;1.1237,-2.2062,1.324;1.6365,-2.1587,2.1352;-1.704,.917,-.8345;1.5424,-1.5505,.7329;2.0043,-.2001,-.377;1.4162,-.4646,-1.1233;.2386,-1.0511,-2.2293;-.5802,-.7166,-1.8041;.2444,-1.9905,-2.025;-1.0652,-.5436,1.8432;-1.4742,-.4589,.966;-.3393,-1.1843,1.704;.6213,1.651,1.2443;1.2128,1.1403,.6638;.0223,.9628,1.5937; 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 392.9731706755 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 3.379e-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:-1.1486,2.5354,-.6243;-.4756,2.314,.0607;-.6324,2.7062,-1.4191;2.8974,-.179,-.7369;-1.8973,-.0504,-.867;-2.7827,-.1304,-1.2347;1.1237,-2.2062,1.324;1.6365,-2.1587,2.1352;-1.704,.917,-.8345;1.5424,-1.5505,.7329;2.0043,-.2001,-.377;1.4162,-.4646,-1.1233;.2386,-1.0511,-2.2293;-.5802,-.7166,-1.8041;.2444,-1.9905,-2.025;-1.0652,-.5436,1.8432;-1.4742,-.4589,.966;-.3393,-1.1843,1.704;.6213,1.651,1.2443;1.2128,1.1403,.6638;.0223,.9628,1.5937; 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 1538 GEPOL Volume 820.2697 GEPOL Surface-area 664.4748 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.2s -534.00961022 392.97317068 -926.98278090 -1518.77449158 591.79171068 -0.06295297 -1064.68181605 530.67220583 2.00628901 34.999978988247 34.999978988247 69.999957976495 -35.078256126747 -3.126015473054 -38.204271599801 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 -530.3294 -530.2942 -530.1226 -530.0783 -530.0493 -529.8745 -529.7317 -30.5588 -30.3177 -30.1442 -30.0079 -29.7568 -29.7362 -29.4142 -16.2564 -16.2028 -15.9233 -15.7699 -15.7275 -15.5691 -15.5268 -13.1849 -13.1269 -12.5314 -12.2679 -12.0909 -11.9165 -11.4735 -10.2125 -10.1919 -10.0315 -10.0200 -9.9445 -9.8002 -9.6702 2.8968 4.1999 4.7863 4.8920 5.2646 5.9798 7.0952 8.0294 8.0690 8.7439 8.9662 9.2914 9.4140 9.7479 22.4794 22.6284 22.9331 23.5504 23.7600 24.4593 24.9949 25.0311 25.3445 25.7296 26.0866 26.9088 27.0627 27.3368 27.5675 28.0039 28.2663 28.3596 29.4622 30.2648 30.5902 30.9671 31.2474 31.5206 31.8421 32.5164 32.9320 33.0706 33.7945 33.8780 34.8533 36.1609 37.2046 38.8666 39.5221 46.5792 47.4783 48.0996 48.1997 48.2792 48.3397 48.3599 48.4742 48.5885 48.6193 48.7304 48.7754 48.8665 48.9254 49.0524 49.1473 49.3496 49.4404 49.5914 50.2316 50.8709 51.6926 53.1964 53.6762 53.8121 54.2381 55.1702 55.4207 67.9422 68.3992 68.5460 69.1113 69.4022 69.9016 70.4006 73.7351 73.8274 73.9075 74.6415 74.6992 74.9163 75.2043 687.3460 688.1140 692.2020 693.9209 694.8424 694.9806 696.2582 -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 -0.913473 0.457666 0.458994 0.468827 -0.896888 0.469646 -0.911755 0.458719 0.467177 0.456948 -0.899241 0.468720 -0.911869 0.464513 0.460072 -0.944142 0.445096 0.443992 -0.936763 0.451591 0.442170 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 8.9135 0.5423 0.5410 0.5312 8.8969 0.5304 8.9118 0.5413 0.5328 0.5431 8.8992 0.5313 8.9119 0.5355 0.5399 8.9441 0.5549 0.5560 8.9368 0.5484 0.5578 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 -0.9135 0.4577 0.4590 0.4688 -0.8969 0.4696 -0.9118 0.4587 0.4672 0.4569 -0.8992 0.4687 -0.9119 0.4645 0.4601 -0.9441 0.4451 0.4440 -0.9368 0.4516 0.4422 1.6293 0.8180 0.7738 0.7656 1.6876 0.7647 1.6244 0.7739 0.8065 0.8152 1.6834 0.8044 1.6337 0.8083 0.7730 1.5864 0.8217 0.8300 1.6053 0.8173 0.8313 1.6293 0.8180 0.7738 0.7656 1.6876 0.7647 1.6244 0.7739 0.8065 0.8152 1.6834 0.8044 1.6337 0.8083 0.7730 1.5864 0.8217 0.8300 1.6053 0.8173 0.8313 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.6540 0.7747 0.1694 0.1650 0.7634 0.7628 0.6341 0.1451 0.1083 0.7759 0.6780 0.1431 0.1338 0.6357 0.1132 0.1671 0.6632 0.7733 0.7135 0.6881 0.1427 0.7031 0.6908 0 1 0 2 0 8 1 18 3 10 4 5 4 8 4 13 4 16 6 7 6 9 6 17 9 10 10 11 10 19 11 12 12 13 12 14 15 16 15 17 15 20 18 19 18 20 -0.007547953 -533.958144997768 1.02368 0.06089 1.08457 -0.88513 -0.07145 -0.95658 -1.62243 -0.34461 -1.96705 2.44144 6.20564 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:-1.1433,2.5193,-.6298;-.4708,2.3002,.0569;-.6264,2.7008,-1.4203;2.8977,-.2,-.7327;-1.9066,-.0544,-.8671;-2.7951,-.1331,-1.228;1.1311,-2.2021,1.3361;1.6528,-2.1524,2.1425;-1.7097,.9131,-.8356;1.5421,-1.5465,.7391;2.0039,-.1985,-.3751;1.4096,-.4567,-1.1202;.2387,-1.0307,-2.2307;-.5862,-.7088,-1.8059;.2461,-1.9762,-2.0477;-1.0674,-.5344,1.8371;-1.4736,-.456,.9576;-.3442,-1.1795,1.7074;.6228,1.6464,1.2454;1.2172,1.1347,.6677;.0206,.9581,1.5921; 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 393.2625388750 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 3.359e-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 0.012 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:-1.1433,2.5193,-.6298;-.4708,2.3002,.0569;-.6264,2.7008,-1.4203;2.8977,-.2,-.7327;-1.9066,-.0544,-.8671;-2.7951,-.1331,-1.228;1.1311,-2.2021,1.3361;1.6528,-2.1524,2.1425;-1.7097,.9131,-.8356;1.5421,-1.5465,.7391;2.0039,-.1985,-.3751;1.4096,-.4567,-1.1202;.2387,-1.0307,-2.2307;-.5862,-.7088,-1.8059;.2461,-1.9762,-2.0477;-1.0674,-.5344,1.8371;-1.4736,-.456,.9576;-.3442,-1.1795,1.7074;.6228,1.6464,1.2454;1.2172,1.1347,.6677;.0206,.9581,1.5921; Epsilon 78.3550 Refrac 1.3328 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM O H 1.5200 1.2000 Solvent: WATER Soln 1.3328 Soln25 1.3323 Sola 0.0000 Solb 0.0000 Solg 0.0000 Solc 0.0000 Solh 0.0000 Calculating surface done! ( 0.0s) GEPOL surface points 1539 GEPOL Volume 819.7256 GEPOL Surface-area 663.6200 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.2s -534.00982133 393.26253887 -927.27236020 -1519.37772091 592.10536071 -0.06279882 -1064.67684961 530.66702828 2.00629923 34.999988585082 34.999988585082 69.999977170164 -35.077668201496 -3.126216386754 -38.203884588250 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 -530.3261 -530.2871 -530.1405 -530.0766 -530.0471 -529.8675 -529.7414 -30.5565 -30.3130 -30.1378 -29.9970 -29.7544 -29.7298 -29.4095 -16.2649 -16.2019 -15.9208 -15.7656 -15.7285 -15.5615 -15.5326 -13.1897 -13.1309 -12.5225 -12.2683 -12.0883 -11.9092 -11.4640 -10.2117 -10.1885 -10.0314 -10.0162 -9.9427 -9.7969 -9.6713 2.9018 4.2048 4.7906 4.8795 5.2657 5.9881 7.1049 8.0362 8.0734 8.7612 8.9939 9.2866 9.4302 9.7613 22.4768 22.6082 22.9395 23.5386 23.7675 24.4627 24.9817 25.0170 25.3403 25.7324 26.0660 26.8891 27.0410 27.3412 27.5568 28.0124 28.2765 28.3623 29.4603 30.2976 30.6140 30.9525 31.2739 31.5201 31.8751 32.5387 32.9056 33.0749 33.8197 33.9202 34.8599 36.1320 37.2207 38.8546 39.5264 46.5824 47.4789 48.1105 48.2088 48.2852 48.3417 48.3738 48.4759 48.5933 48.6277 48.7285 48.7785 48.8675 48.9273 49.0490 49.1479 49.3395 49.4467 49.5740 50.2488 50.8825 51.7283 53.2086 53.6419 53.7830 54.2304 55.1544 55.4469 67.9891 68.3904 68.5318 69.1430 69.4480 69.9359 70.4440 73.7330 73.8331 73.9233 74.6348 74.7169 74.9799 75.2356 687.3567 688.1189 692.2360 693.9415 694.8411 695.0240 696.2999 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 -0.913543 0.457678 0.459181 0.468724 -0.897519 0.469700 -0.912417 0.458427 0.467966 0.456674 -0.899722 0.469057 -0.911841 0.464738 0.460390 -0.943444 0.445576 0.444033 -0.937889 0.451713 0.442517 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 8.9135 0.5423 0.5408 0.5313 8.8975 0.5303 8.9124 0.5416 0.5320 0.5433 8.8997 0.5309 8.9118 0.5353 0.5396 8.9434 0.5544 0.5560 8.9379 0.5483 0.5575 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 -0.9135 0.4577 0.4592 0.4687 -0.8975 0.4697 -0.9124 0.4584 0.4680 0.4567 -0.8997 0.4691 -0.9118 0.4647 0.4604 -0.9434 0.4456 0.4440 -0.9379 0.4517 0.4425 1.6294 0.8181 0.7736 0.7657 1.6874 0.7647 1.6229 0.7742 0.8055 0.8155 1.6831 0.8042 1.6341 0.8080 0.7727 1.5880 0.8216 0.8298 1.6044 0.8173 0.8312 1.6294 0.8181 0.7736 0.7657 1.6874 0.7647 1.6229 0.7742 0.8055 0.8155 1.6831 0.8042 1.6341 0.8080 0.7727 1.5880 0.8216 0.8298 1.6044 0.8173 0.8312 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.6529 0.7746 0.1705 0.1662 0.7634 0.7627 0.6320 0.1454 0.1097 0.7762 0.6780 0.1416 0.1342 0.6342 0.1137 0.1682 0.6625 0.7730 0.7119 0.6893 0.1445 0.7025 0.6889 0 1 0 2 0 8 1 18 3 10 4 5 4 8 4 13 4 16 6 7 6 9 6 17 9 10 10 11 10 19 11 12 12 13 12 14 15 16 15 17 15 20 18 19 18 20 -0.007557384 -533.958192377919 1.01683 0.05266 1.06949 -0.91016 -0.07023 -0.98039 -1.63059 -0.34937 -1.97996 2.45463 6.23918 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:-1.1393,2.5093,-.6315;-.4659,2.2915,.0555;-.6253,2.6917,-1.4235;2.8982,-.2124,-.7291;-1.9124,-.0569,-.865;-2.8026,-.1352,-1.2221;1.1359,-2.1994,1.3417;1.6559,-2.143,2.149;-1.7128,.9109,-.8377;1.5416,-1.5404,.7435;2.0036,-.2013,-.3758;1.4091,-.457,-1.1229;.236,-1.0156,-2.2364;-.5903,-.7016,-1.8071;.2518,-1.9622,-2.0607;-1.0698,-.5314,1.8353;-1.4731,-.4534,.9545;-.3467,-1.1767,1.7101;.6237,1.6423,1.2466;1.2213,1.1322,.6704;.0195,.9532,1.5906; 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 393.4133739830 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 3.352e-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:-1.1393,2.5093,-.6315;-.4659,2.2915,.0555;-.6253,2.6917,-1.4235;2.8982,-.2124,-.7291;-1.9124,-.0569,-.865;-2.8026,-.1352,-1.2221;1.1359,-2.1994,1.3417;1.6559,-2.143,2.149;-1.7128,.9109,-.8377;1.5416,-1.5404,.7435;2.0036,-.2013,-.3758;1.4091,-.457,-1.1229;.236,-1.0156,-2.2364;-.5903,-.7016,-1.8071;.2518,-1.9622,-2.0607;-1.0698,-.5314,1.8353;-1.4731,-.4534,.9545;-.3467,-1.1767,1.7101;.6237,1.6423,1.2466;1.2213,1.1322,.6704;.0195,.9532,1.5906; 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 819.3252 GEPOL Surface-area 663.0163 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.2s -534.00992672 393.41337398 -927.42330070 -1519.67504999 592.25174929 -0.06285814 -1064.67173551 530.66180879 2.00630933 34.999996434919 34.999996434919 69.999992869838 -35.077224019509 -3.126325714827 -38.203549734335 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 -530.3196 -530.2856 -530.1362 -530.0840 -530.0350 -529.8583 -529.7533 -30.5548 -30.3109 -30.1331 -29.9884 -29.7549 -29.7241 -29.4076 -16.2675 -16.2001 -15.9263 -15.7661 -15.7291 -15.5620 -15.5402 -13.1870 -13.1293 -12.5133 -12.2659 -12.0880 -11.9020 -11.4621 -10.2091 -10.1847 -10.0321 -10.0153 -9.9368 -9.7948 -9.6753 2.9045 4.2079 4.7971 4.8757 5.2703 5.9945 7.1075 8.0418 8.0821 8.7752 9.0078 9.2823 9.4302 9.7645 22.4773 22.6005 22.9590 23.5340 23.7757 24.4683 24.9676 25.0227 25.3310 25.7437 26.0598 26.8812 27.0243 27.3345 27.5496 28.0139 28.2695 28.3622 29.4561 30.3069 30.6221 30.9564 31.2842 31.5231 31.8978 32.5491 32.8978 33.0681 33.8363 33.9387 34.8656 36.1233 37.2392 38.8595 39.5583 46.5876 47.4794 48.1163 48.2177 48.2916 48.3463 48.3870 48.4794 48.5988 48.6344 48.7355 48.7756 48.8680 48.9266 49.0458 49.1533 49.3410 49.4564 49.5766 50.2474 50.8656 51.7242 53.1989 53.6281 53.7639 54.2191 55.1418 55.4723 68.0108 68.4156 68.5568 69.1632 69.4710 69.9626 70.4583 73.7179 73.8495 73.8995 74.6349 74.7462 74.9831 75.2708 687.3589 688.1227 692.2792 693.9437 694.8500 695.0466 696.3250 -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 -0.913879 0.457803 0.459403 0.468682 -0.897651 0.469665 -0.912849 0.458112 0.468355 0.456584 -0.899833 0.469051 -0.911609 0.464689 0.460412 -0.943322 0.445915 0.443993 -0.937894 0.451751 0.442623 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 8.9139 0.5422 0.5406 0.5313 8.8977 0.5303 8.9128 0.5419 0.5316 0.5434 8.8998 0.5309 8.9116 0.5353 0.5396 8.9433 0.5541 0.5560 8.9379 0.5482 0.5574 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 -0.9139 0.4578 0.4594 0.4687 -0.8977 0.4697 -0.9128 0.4581 0.4684 0.4566 -0.8998 0.4691 -0.9116 0.4647 0.4604 -0.9433 0.4459 0.4440 -0.9379 0.4518 0.4426 1.6290 0.8181 0.7735 0.7657 1.6875 0.7648 1.6221 0.7745 0.8049 0.8157 1.6830 0.8042 1.6344 0.8081 0.7726 1.5884 0.8215 0.8298 1.6046 0.8171 0.8312 1.6290 0.8181 0.7735 0.7657 1.6875 0.7648 1.6221 0.7745 0.8049 0.8157 1.6830 0.8042 1.6344 0.8081 0.7726 1.5884 0.8215 0.8298 1.6046 0.8171 0.8312 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.6520 0.7743 0.1711 0.1670 0.7634 0.7627 0.6308 0.1456 0.1106 0.7765 0.6774 0.1410 0.1348 0.6336 0.1133 0.1689 0.6623 0.7729 0.7108 0.6898 0.1454 0.7026 0.6878 0 1 0 2 0 8 1 18 3 10 4 5 4 8 4 13 4 16 6 7 6 9 6 17 9 10 10 11 10 19 11 12 12 13 12 14 15 16 15 17 15 20 18 19 18 20 -0.007563570 -533.958208875019 1.01966 0.04889 1.06854 -0.91248 -0.06688 -0.97936 -1.63066 -0.35147 -1.98213 2.45556 6.24154 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:-1.1393,2.5093,-.6315;-.4659,2.2915,.0555;-.6253,2.6917,-1.4235;2.8982,-.2124,-.7291;-1.9124,-.0569,-.865;-2.8026,-.1352,-1.2221;1.1359,-2.1994,1.3417;1.6559,-2.143,2.149;-1.7128,.9109,-.8377;1.5416,-1.5404,.7435;2.0036,-.2013,-.3758;1.4091,-.457,-1.1229;.236,-1.0156,-2.2364;-.5903,-.7016,-1.8071;.2518,-1.9622,-2.0607;-1.0698,-.5314,1.8353;-1.4731,-.4534,.9545;-.3467,-1.1767,1.7101;.6237,1.6423,1.2466;1.2213,1.1322,.6704;.0195,.9532,1.5906; 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 393.4133739830 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 3.352e-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:-1.1393,2.5093,-.6315;-.4659,2.2915,.0555;-.6253,2.6917,-1.4235;2.8982,-.2124,-.7291;-1.9124,-.0569,-.865;-2.8026,-.1352,-1.2221;1.1359,-2.1994,1.3417;1.6559,-2.143,2.149;-1.7128,.9109,-.8377;1.5416,-1.5404,.7435;2.0036,-.2013,-.3758;1.4091,-.457,-1.1229;.236,-1.0156,-2.2364;-.5903,-.7016,-1.8071;.2518,-1.9622,-2.0607;-1.0698,-.5314,1.8353;-1.4731,-.4534,.9545;-.3467,-1.1767,1.7101;.6237,1.6423,1.2466;1.2213,1.1322,.6704;.0195,.9532,1.5906; 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 819.3252 GEPOL Surface-area 663.0163 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.2s -534.00994527 393.41337398 -927.42331926 -1519.67648269 592.25316344 -0.06285947 -1064.67303025 530.66308497 2.00630694 34.999996431353 34.999996431353 69.999992862706 -35.077260403416 -3.126327612856 -38.203588016271 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 -530.3246 -530.2848 -530.1413 -530.0802 -530.0411 -529.8656 -529.7474 -30.5560 -30.3115 -30.1347 -29.9894 -29.7554 -29.7251 -29.4079 -16.2688 -16.2005 -15.9273 -15.7669 -15.7299 -15.5629 -15.5406 -13.1876 -13.1305 -12.5136 -12.2665 -12.0883 -11.9027 -11.4627 -10.2097 -10.1857 -10.0318 -10.0165 -9.9380 -9.7962 -9.6745 2.9042 4.2078 4.7968 4.8756 5.2703 5.9940 7.1073 8.0409 8.0817 8.7744 9.0069 9.2822 9.4296 9.7634 22.4769 22.6000 22.9587 23.5333 23.7759 24.4677 24.9670 25.0220 25.3308 25.7433 26.0596 26.8804 27.0238 27.3339 27.5491 28.0138 28.2690 28.3619 29.4554 30.3064 30.6212 30.9559 31.2833 31.5218 31.8977 32.5486 32.8962 33.0680 33.8350 33.9386 34.8650 36.1227 37.2385 38.8590 39.5579 46.5869 47.4782 48.1148 48.2167 48.2904 48.3464 48.3871 48.4789 48.5977 48.6345 48.7351 48.7742 48.8677 48.9255 49.0457 49.1524 49.3411 49.4554 49.5771 50.2472 50.8646 51.7239 53.1983 53.6270 53.7638 54.2179 55.1420 55.4716 68.0101 68.4144 68.5561 69.1634 69.4704 69.9623 70.4580 73.7173 73.8484 73.8987 74.6356 74.7457 74.9818 75.2697 687.3579 688.1201 692.2772 693.9426 694.8479 695.0456 696.3236 -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 -0.913826 0.457795 0.459397 0.468694 -0.897752 0.469708 -0.912971 0.458121 0.468392 0.456628 -0.899809 0.469032 -0.911676 0.464697 0.460475 -0.943229 0.445910 0.443979 -0.938017 0.451796 0.442656 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 8.9138 0.5422 0.5406 0.5313 8.8978 0.5303 8.9130 0.5419 0.5316 0.5434 8.8998 0.5310 8.9117 0.5353 0.5395 8.9432 0.5541 0.5560 8.9380 0.5482 0.5573 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 -0.9138 0.4578 0.4594 0.4687 -0.8978 0.4697 -0.9130 0.4581 0.4684 0.4566 -0.8998 0.4690 -0.9117 0.4647 0.4605 -0.9432 0.4459 0.4440 -0.9380 0.4518 0.4427 1.6291 0.8181 0.7735 0.7656 1.6874 0.7647 1.6219 0.7745 0.8049 0.8157 1.6830 0.8043 1.6344 0.8081 0.7725 1.5886 0.8215 0.8298 1.6045 0.8171 0.8311 1.6291 0.8181 0.7735 0.7656 1.6874 0.7647 1.6219 0.7745 0.8049 0.8157 1.6830 0.8043 1.6344 0.8081 0.7725 1.5886 0.8215 0.8298 1.6045 0.8171 0.8311 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.6520 0.7743 0.1711 0.1670 0.7634 0.7626 0.6307 0.1457 0.1106 0.7765 0.6774 0.1409 0.1349 0.6336 0.1133 0.1689 0.6622 0.7728 0.7108 0.6899 0.1455 0.7026 0.6877 0 1 0 2 0 8 1 18 3 10 4 5 4 8 4 13 4 16 6 7 6 9 6 17 9 10 10 11 10 19 11 12 12 13 12 14 15 16 15 17 15 20 18 19 18 20 -0.007563570 -533.958227428412 1.01966 0.04890 1.06855 -0.91248 -0.06684 -0.97931 -1.63066 -0.35161 -1.98227 2.45566 6.24179