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:-2.1491,.0576,.2447;-3.0235,.3514,.5267;-1.5249,.776,.5037;.5825,1.6874,-.9258;-.1633,1.7832,.8555;-.2621,2.5099,1.4801;-1.2438,-.3646,-2.352;-1.6917,-.2035,-1.4924;.4309,1.1173,1.2909;-.8159,-1.2228,-2.225;.9005,1.3171,-1.7655;.1568,.7462,-2.0619;2.5424,-.5732,-.656;2.1986,-1.4292,-.9544;1.9803,.1009,-1.1097;-.7963,-1.9592,1.589;-1.1685,-2.0451,2.4746;-1.3657,-1.3005,1.1354;1.3589,-.1963,1.8245;1.8667,-.3533,.9985;.6514,-.8732,1.7935; 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 391.0755210484 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 3.346e-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:-2.1491,.0576,.2447;-3.0235,.3514,.5267;-1.5249,.776,.5037;.5825,1.6874,-.9258;-.1633,1.7832,.8555;-.2621,2.5099,1.4801;-1.2438,-.3646,-2.352;-1.6917,-.2035,-1.4924;.4309,1.1173,1.2909;-.8159,-1.2228,-2.225;.9005,1.3171,-1.7655;.1568,.7462,-2.0619;2.5424,-.5732,-.656;2.1986,-1.4292,-.9544;1.9803,.1009,-1.1097;-.7963,-1.9592,1.589;-1.1685,-2.0451,2.4746;-1.3657,-1.3005,1.1354;1.3589,-.1963,1.8245;1.8667,-.3533,.9985;.6514,-.8732,1.7935; 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 821.8619 GEPOL Surface-area 663.6778 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.2s -534.00988651 391.07552105 -925.08540756 -1514.80972403 589.72431648 -0.06809622 -1064.60092749 530.59104098 2.00644347 35.000010452019 35.000010452019 70.000020904038 -35.067835381584 -3.125684466775 -38.193519848359 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 -530.4280 -530.2825 -530.1370 -530.0666 -529.9813 -529.8715 -529.7816 -30.5728 -30.1687 -30.1083 -29.9945 -29.8029 -29.6222 -29.3455 -16.4471 -16.0211 -15.8154 -15.7550 -15.7049 -15.5618 -15.5232 -13.2976 -12.7106 -12.5719 -12.3297 -12.0541 -11.9836 -11.5416 -10.2809 -10.1407 -9.9710 -9.9539 -9.8784 -9.7795 -9.7142 2.8549 4.2178 4.5178 4.6977 5.5250 6.3102 6.7707 7.8409 8.3869 8.6948 8.9166 9.0808 9.6131 9.7654 22.5193 22.8037 23.2965 23.5265 24.0002 24.1733 24.4004 25.0690 25.4172 25.9331 26.1279 26.3551 27.1054 27.1299 27.4440 27.7679 28.4299 28.8393 29.0481 29.6452 30.8058 31.1086 31.2878 31.5448 31.6910 32.1469 32.9729 33.2591 33.5351 34.5501 34.9339 35.8378 38.0570 39.0349 40.0958 45.3664 47.8500 48.0910 48.2340 48.2475 48.3327 48.4820 48.4951 48.5836 48.6595 48.7382 48.7959 48.8542 48.9448 49.0786 49.2462 49.3280 49.4583 49.5333 49.9744 51.3006 51.7445 53.1395 53.7540 54.1155 54.4001 54.7050 55.4328 67.3782 68.1143 68.3059 69.3504 69.6393 70.1091 70.7079 73.3198 73.7956 73.9787 74.1093 74.7476 74.8807 74.9871 685.6527 690.8104 691.6022 693.1136 694.6143 695.2500 696.5443 -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 -0.894230 0.472595 0.473052 0.450104 -0.903068 0.469704 -0.907439 0.460464 0.465291 0.458166 -0.937249 0.448455 -0.917965 0.455211 0.453243 -0.911600 0.458682 0.459051 -0.947793 0.449013 0.446313 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 8.8942 0.5274 0.5269 0.5499 8.9031 0.5303 8.9074 0.5395 0.5347 0.5418 8.9372 0.5515 8.9180 0.5448 0.5468 8.9116 0.5413 0.5409 8.9478 0.5510 0.5537 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 -0.8942 0.4726 0.4731 0.4501 -0.9031 0.4697 -0.9074 0.4605 0.4653 0.4582 -0.9372 0.4485 -0.9180 0.4552 0.4532 -0.9116 0.4587 0.4591 -0.9478 0.4490 0.4463 1.6954 0.7625 0.7979 0.8153 1.6770 0.7652 1.6343 0.8098 0.8101 0.7743 1.6043 0.8254 1.6160 0.7777 0.8235 1.6253 0.7742 0.8118 1.5943 0.8250 0.8271 1.6954 0.7625 0.7979 0.8153 1.6770 0.7652 1.6343 0.8098 0.8101 0.7743 1.6043 0.8254 1.6160 0.7777 0.8235 1.6253 0.7742 0.8118 1.5943 0.8250 0.8271 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.7602 0.6391 0.1264 0.1318 0.1532 0.1020 0.7131 0.7624 0.6219 0.6829 0.7756 0.1461 0.1847 0.6805 0.1645 0.7776 0.6579 0.1486 0.7755 0.6782 0.1443 0.6782 0.6832 0 1 0 2 0 7 0 17 2 4 3 4 3 10 4 5 4 8 6 7 6 9 6 11 8 18 10 11 10 14 12 13 12 14 12 19 15 16 15 17 15 20 18 19 18 20 -0.007469660 -533.957942263566 -2.40033 -0.40547 -2.80580 -0.22255 0.05145 -0.17110 1.62652 0.06547 1.69199 3.28095 8.33952 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:-2.1444,.0572,.2442;-3.0196,.3479,.5208;-1.5236,.7753,.5088;.583,1.6779,-.9219;-.1625,1.7836,.855;-.2638,2.5087,1.4794;-1.2458,-.3578,-2.3472;-1.6829,-.2154,-1.4837;.4319,1.12,1.2913;-.8189,-1.2157,-2.2453;.8996,1.3147,-1.765;.1605,.7417,-2.058;2.5482,-.5656,-.6621;2.1948,-1.415,-.9464;1.9823,.1029,-1.1124;-.7975,-1.9568,1.5939;-1.1706,-2.0356,2.4771;-1.3673,-1.3036,1.1401;1.359,-.1972,1.8142;1.8547,-.3711,.9857;.647,-.8698,1.8057; 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 391.5337127579 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 3.337e-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:-2.1444,.0572,.2442;-3.0196,.3479,.5208;-1.5236,.7753,.5088;.583,1.6779,-.9219;-.1625,1.7836,.855;-.2638,2.5087,1.4794;-1.2458,-.3578,-2.3472;-1.6829,-.2154,-1.4837;.4319,1.12,1.2913;-.8189,-1.2157,-2.2453;.8996,1.3147,-1.765;.1605,.7417,-2.058;2.5482,-.5656,-.6621;2.1948,-1.415,-.9464;1.9823,.1029,-1.1124;-.7975,-1.9568,1.5939;-1.1706,-2.0356,2.4771;-1.3673,-1.3036,1.1401;1.359,-.1972,1.8142;1.8547,-.3711,.9857;.647,-.8698,1.8057; 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 1534 GEPOL Volume 820.5669 GEPOL Surface-area 662.4426 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.2s -534.01011786 391.53371276 -925.54383062 -1515.66949023 590.12565961 -0.06837590 -1064.65413366 530.64401580 2.00634343 35.000005011878 35.000005011878 70.000010023756 -35.075755160263 -3.126475393896 -38.202230554159 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 -530.4109 -530.2759 -530.0947 -530.0474 -529.9467 -529.8552 -529.7696 -30.5917 -30.1924 -30.1413 -30.0283 -29.8399 -29.6410 -29.3645 -16.4609 -16.0370 -15.8388 -15.7812 -15.7379 -15.5767 -15.5421 -13.3017 -12.7092 -12.5859 -12.3426 -12.0603 -12.0034 -11.5478 -10.2801 -10.1459 -9.9689 -9.9583 -9.8852 -9.7809 -9.7155 2.8842 4.2548 4.5400 4.7261 5.5640 6.3554 6.8032 7.8877 8.4612 8.7423 8.9635 9.1192 9.6361 9.8214 22.5176 22.7863 23.2864 23.5105 24.0278 24.1805 24.4368 25.0686 25.4421 25.9599 26.1579 26.4137 27.1537 27.1591 27.4592 27.7941 28.4617 28.8463 29.0647 29.6967 30.8507 31.1456 31.3123 31.6001 31.7415 32.1605 33.0080 33.2962 33.5551 34.5839 34.9821 35.8612 38.1361 39.0440 40.2381 45.4111 47.8704 48.0813 48.2297 48.2447 48.3152 48.4378 48.4973 48.5742 48.6565 48.7343 48.7841 48.8377 48.9376 49.0653 49.2388 49.3283 49.4525 49.5301 49.9749 51.2464 51.7285 53.1505 53.7647 54.1089 54.4030 54.7505 55.4661 67.6225 68.3095 68.4349 69.4805 69.7130 70.1586 70.7637 73.3976 73.9854 74.1917 74.2470 74.8548 74.9738 75.1057 685.7101 690.9381 691.6889 693.1391 694.7076 695.3322 696.5894 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 -0.894236 0.472420 0.473008 0.449955 -0.902941 0.469711 -0.907818 0.460631 0.465670 0.458013 -0.937643 0.448580 -0.917130 0.454966 0.453163 -0.910912 0.458513 0.458944 -0.948138 0.448626 0.446617 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 8.8942 0.5276 0.5270 0.5500 8.9029 0.5303 8.9078 0.5394 0.5343 0.5420 8.9376 0.5514 8.9171 0.5450 0.5468 8.9109 0.5415 0.5411 8.9481 0.5514 0.5534 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 -0.8942 0.4724 0.4730 0.4500 -0.9029 0.4697 -0.9078 0.4606 0.4657 0.4580 -0.9376 0.4486 -0.9171 0.4550 0.4532 -0.9109 0.4585 0.4589 -0.9481 0.4486 0.4466 1.6951 0.7626 0.7980 0.8157 1.6775 0.7652 1.6338 0.8101 0.8096 0.7744 1.6038 0.8256 1.6175 0.7776 0.8239 1.6264 0.7742 0.8120 1.5933 0.8256 0.8269 1.6951 0.7626 0.7980 0.8157 1.6775 0.7652 1.6338 0.8101 0.8096 0.7744 1.6038 0.8256 1.6175 0.7776 0.8239 1.6264 0.7742 0.8120 1.5933 0.8256 0.8269 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.7604 0.6391 0.1272 0.1312 0.1533 0.1026 0.7128 0.7624 0.6219 0.6825 0.7758 0.1464 0.1844 0.6806 0.1647 0.7779 0.6585 0.1497 0.7758 0.6793 0.1442 0.6777 0.6832 0 1 0 2 0 7 0 17 2 4 3 4 3 10 4 5 4 8 6 7 6 9 6 11 8 18 10 11 10 14 12 13 12 14 12 19 15 16 15 17 15 20 18 19 18 20 -0.007480626 -533.958137734107 -2.41877 -0.40508 -2.82384 -0.25640 0.04855 -0.20785 1.64382 0.06887 1.71270 3.30917 8.41124 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:-2.1404,.0546,.2441;-3.0169,.3449,.5147;-1.5215,.7741,.5081;.5825,1.6734,-.9187;-.1613,1.7828,.8558;-.2635,2.5068,1.4809;-1.2477,-.3561,-2.3477;-1.6748,-.2168,-1.4802;.4334,1.1194,1.2913;-.8226,-1.2147,-2.2589;.899,1.3119,-1.7624;.159,.7426,-2.0566;2.551,-.5641,-.6625;2.187,-1.4076,-.9441;1.9904,.1074,-1.1126;-.8023,-1.9592,1.6051;-1.1764,-2.0242,2.4883;-1.3675,-1.3074,1.1463;1.3554,-.2032,1.8106;1.8536,-.3601,.9808;.6474,-.8786,1.7919; 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 391.6546905801 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 3.335e-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:-2.1404,.0546,.2441;-3.0169,.3449,.5147;-1.5215,.7741,.5081;.5825,1.6734,-.9187;-.1613,1.7828,.8558;-.2635,2.5068,1.4809;-1.2477,-.3561,-2.3477;-1.6748,-.2168,-1.4802;.4334,1.1194,1.2913;-.8226,-1.2147,-2.2589;.899,1.3119,-1.7624;.159,.7426,-2.0566;2.551,-.5641,-.6625;2.187,-1.4076,-.9441;1.9904,.1074,-1.1126;-.8023,-1.9592,1.6051;-1.1764,-2.0242,2.4883;-1.3675,-1.3074,1.1463;1.3554,-.2032,1.8106;1.8536,-.3601,.9808;.6474,-.8786,1.7919; 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 820.2322 GEPOL Surface-area 661.9577 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.2s -534.01020290 391.65469058 -925.66489348 -1515.88562477 590.22073129 -0.06834207 -1064.68062106 530.67041817 2.00629352 35.000010787804 35.000010787804 70.000021575609 -35.079117151794 -3.126779101364 -38.205896253157 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 -530.4097 -530.2783 -530.0887 -530.0540 -529.9502 -529.8532 -529.7633 -30.6000 -30.2043 -30.1535 -30.0456 -29.8559 -29.6495 -29.3737 -16.4686 -16.0494 -15.8554 -15.7936 -15.7528 -15.5775 -15.5581 -13.3034 -12.7088 -12.5937 -12.3531 -12.0661 -12.0083 -11.5516 -10.2836 -10.1481 -9.9718 -9.9653 -9.8895 -9.7797 -9.7186 2.8926 4.2652 4.5455 4.7362 5.5773 6.3660 6.8216 7.9000 8.4940 8.7547 8.9773 9.1345 9.6409 9.8538 22.5104 22.8126 23.2826 23.4964 24.0395 24.1634 24.4533 25.0822 25.4383 25.9652 26.1608 26.4301 27.1321 27.1635 27.4821 27.8113 28.4621 28.8457 29.0681 29.7120 30.8698 31.1820 31.3299 31.6119 31.7642 32.1767 33.0059 33.3146 33.5675 34.6141 34.9937 35.8650 38.1465 39.0436 40.2668 45.4287 47.8736 48.0794 48.2255 48.2443 48.3058 48.4136 48.4895 48.5677 48.6496 48.7273 48.7747 48.8365 48.9307 49.0662 49.2352 49.3243 49.4421 49.5162 49.9786 51.2614 51.7346 53.1618 53.7661 54.1161 54.4157 54.7623 55.4981 67.6978 68.3547 68.4506 69.5269 69.7278 70.1840 70.8623 73.4227 74.0243 74.2366 74.3632 74.9300 75.0034 75.1313 685.7271 690.9893 691.7071 693.1430 694.7283 695.3548 696.6060 -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 -0.894315 0.472447 0.473097 0.449976 -0.902955 0.469835 -0.908574 0.460781 0.465754 0.458147 -0.937867 0.448549 -0.917135 0.455001 0.453484 -0.910615 0.458600 0.459083 -0.948658 0.448764 0.446602 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 8.8943 0.5276 0.5269 0.5500 8.9030 0.5302 8.9086 0.5392 0.5342 0.5419 8.9379 0.5515 8.9171 0.5450 0.5465 8.9106 0.5414 0.5409 8.9487 0.5512 0.5534 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 -0.8943 0.4724 0.4731 0.4500 -0.9030 0.4698 -0.9086 0.4608 0.4658 0.4581 -0.9379 0.4485 -0.9171 0.4550 0.4535 -0.9106 0.4586 0.4591 -0.9487 0.4488 0.4466 1.6950 0.7626 0.7979 0.8157 1.6775 0.7651 1.6327 0.8103 0.8095 0.7743 1.6035 0.8257 1.6180 0.7776 0.8237 1.6270 0.7741 0.8119 1.5926 0.8257 0.8271 1.6950 0.7626 0.7979 0.8157 1.6775 0.7651 1.6327 0.8103 0.8095 0.7743 1.6035 0.8257 1.6180 0.7776 0.8237 1.6270 0.7741 0.8119 1.5926 0.8257 0.8271 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.7604 0.6391 0.1278 0.1306 0.1532 0.1030 0.7125 0.7623 0.6219 0.6818 0.7757 0.1463 0.1843 0.6809 0.1645 0.7779 0.6586 0.1501 0.7758 0.6798 0.1445 0.6772 0.6830 0 1 0 2 0 7 0 17 2 4 3 4 3 10 4 5 4 8 6 7 6 9 6 11 8 18 10 11 10 14 12 13 12 14 12 19 15 16 15 17 15 20 18 19 18 20 -0.007485563 -533.958188331991 -2.41146 -0.40435 -2.81581 -0.22836 0.04680 -0.18156 1.61929 0.07177 1.69105 3.28959 8.36147 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:-2.136,.0515,.2433;-3.0146,.342,.507;-1.5187,.7718,.5083;.5814,1.6716,-.9152;-.1601,1.7828,.8563;-.2631,2.5057,1.4825;-1.2493,-.3524,-2.3499;-1.6698,-.2202,-1.4781;.4314,1.1171,1.2926;-.8269,-1.2139,-2.2772;.8988,1.3144,-1.7605;.1606,.7435,-2.0558;2.5554,-.5599,-.6659;2.1826,-1.4019,-.9415;1.9946,.1122,-1.1146;-.8058,-1.9614,1.6184;-1.1811,-2.0119,2.5024;-1.3677,-1.3125,1.1521;1.3552,-.2064,1.8047;1.8516,-.3655,.9743;.6456,-.8806,1.7913; 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 391.5765226922 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 3.334e-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:-2.136,.0515,.2433;-3.0146,.342,.507;-1.5187,.7718,.5083;.5814,1.6716,-.9152;-.1601,1.7828,.8563;-.2631,2.5057,1.4825;-1.2493,-.3524,-2.3499;-1.6698,-.2202,-1.4781;.4314,1.1171,1.2926;-.8269,-1.2139,-2.2772;.8988,1.3144,-1.7605;.1606,.7435,-2.0558;2.5554,-.5599,-.6659;2.1826,-1.4019,-.9415;1.9946,.1122,-1.1146;-.8058,-1.9614,1.6184;-1.1811,-2.0119,2.5024;-1.3677,-1.3125,1.1521;1.3552,-.2064,1.8047;1.8516,-.3655,.9743;.6456,-.8806,1.7913; 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 820.3565 GEPOL Surface-area 661.9499 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.2s -534.01026737 391.57652269 -925.58679006 -1515.72830684 590.14151678 -0.06857481 -1064.68571982 530.67545246 2.00628409 35.000009868485 35.000009868485 70.000019736969 -35.079472272714 -3.126819190702 -38.206291463415 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 -530.4121 -530.2812 -530.0897 -530.0660 -529.9647 -529.8553 -529.7635 -30.6013 -30.2074 -30.1508 -30.0509 -29.8581 -29.6493 -29.3732 -16.4729 -16.0512 -15.8592 -15.7903 -15.7555 -15.5828 -15.5613 -13.3015 -12.7021 -12.5974 -12.3578 -12.0681 -12.0108 -11.5515 -10.2843 -10.1507 -9.9717 -9.9673 -9.8938 -9.7812 -9.7195 2.8952 4.2636 4.5464 4.7312 5.5729 6.3713 6.8211 7.8970 8.5099 8.7510 8.9772 9.1390 9.6400 9.8572 22.5074 22.8191 23.2816 23.4840 24.0539 24.1588 24.4752 25.0820 25.4328 25.9674 26.1556 26.4298 27.1062 27.1720 27.4755 27.8169 28.4625 28.8376 29.0716 29.7331 30.8712 31.1827 31.3269 31.6043 31.7734 32.1872 32.9833 33.3094 33.5666 34.6125 34.9805 35.8589 38.1632 39.0382 40.3020 45.4319 47.8758 48.0826 48.2283 48.2469 48.3013 48.4018 48.4938 48.5679 48.6506 48.7309 48.7734 48.8337 48.9273 49.0666 49.2338 49.3267 49.4412 49.5147 49.9833 51.2320 51.7354 53.1626 53.7637 54.1066 54.4135 54.7818 55.5125 67.7275 68.3712 68.4291 69.5439 69.7137 70.1725 70.8763 73.4287 74.0040 74.2678 74.3498 74.9247 74.9956 75.1661 685.7252 691.0118 691.6942 693.1365 694.7375 695.3528 696.6154 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 -0.894278 0.472506 0.473109 0.450049 -0.903005 0.469948 -0.909304 0.460912 0.465926 0.458258 -0.938103 0.448462 -0.917084 0.455072 0.453601 -0.910402 0.458691 0.459136 -0.948907 0.448729 0.446685 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 8.8943 0.5275 0.5269 0.5500 8.9030 0.5301 8.9093 0.5391 0.5341 0.5417 8.9381 0.5515 8.9171 0.5449 0.5464 8.9104 0.5413 0.5409 8.9489 0.5513 0.5533 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 -0.8943 0.4725 0.4731 0.4500 -0.9030 0.4699 -0.9093 0.4609 0.4659 0.4583 -0.9381 0.4485 -0.9171 0.4551 0.4536 -0.9104 0.4587 0.4591 -0.9489 0.4487 0.4467 1.6950 0.7625 0.7979 0.8158 1.6777 0.7650 1.6316 0.8103 0.8093 0.7742 1.6033 0.8258 1.6184 0.7774 0.8236 1.6274 0.7740 0.8117 1.5920 0.8258 0.8270 1.6950 0.7625 0.7979 0.8158 1.6777 0.7650 1.6316 0.8103 0.8093 0.7742 1.6033 0.8258 1.6184 0.7774 0.8236 1.6274 0.7740 0.8117 1.5920 0.8258 0.8270 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.7603 0.6391 0.1285 0.1300 0.1532 0.1035 0.7120 0.7622 0.6217 0.6810 0.7756 0.1462 0.1843 0.6811 0.1645 0.7778 0.6586 0.1506 0.7758 0.6803 0.1445 0.6767 0.6828 0 1 0 2 0 7 0 17 2 4 3 4 3 10 4 5 4 8 6 7 6 9 6 11 8 18 10 11 10 14 12 13 12 14 12 19 15 16 15 17 15 20 18 19 18 20 -0.007483374 -533.958226051858 -2.42258 -0.40360 -2.82618 -0.23268 0.04583 -0.18686 1.61101 0.07526 1.68627 3.29632 8.37858 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:-2.1265,.0416,.2389;-3.0096,.3338,.4868;-1.5129,.7639,.5074;.579,1.6718,-.9079;-.1593,1.7803,.8586;-.262,2.501,1.4878;-1.2519,-.3434,-2.358;-1.6619,-.227,-1.4779;.4355,1.114,1.2897;-.8369,-1.2113,-2.316;.8989,1.3218,-1.7557;.1634,.749,-2.0555;2.5614,-.5527,-.6722;2.1758,-1.3923,-.9411;2.0002,.1218,-1.118;-.8158,-1.9655,1.65;-1.1888,-1.9837,2.5377;-1.3712,-1.3214,1.1688;1.3538,-.2138,1.7959;1.8489,-.3739,.9645;.6438,-.8879,1.7905; 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 391.3038475415 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 3.332e-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:-2.1265,.0416,.2389;-3.0096,.3338,.4868;-1.5129,.7639,.5074;.579,1.6718,-.9079;-.1593,1.7803,.8586;-.262,2.501,1.4878;-1.2519,-.3434,-2.358;-1.6619,-.227,-1.4779;.4355,1.114,1.2897;-.8369,-1.2113,-2.316;.8989,1.3218,-1.7557;.1634,.749,-2.0555;2.5614,-.5527,-.6722;2.1758,-1.3923,-.9411;2.0002,.1218,-1.118;-.8158,-1.9655,1.65;-1.1888,-1.9837,2.5377;-1.3712,-1.3214,1.1688;1.3538,-.2138,1.7959;1.8489,-.3739,.9645;.6438,-.8879,1.7905; 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 820.7358 GEPOL Surface-area 662.1508 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.2s -534.01035225 391.30384754 -925.31419979 -1515.18865470 589.87445491 -0.06879430 -1064.67610874 530.66575649 2.00630264 35.000006005225 35.000006005225 70.000012010449 -35.078032480817 -3.126736557162 -38.204769037980 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 -530.4180 -530.2834 -530.0855 -530.0818 -529.9782 -529.8586 -529.7648 -30.5989 -30.2070 -30.1355 -30.0496 -29.8514 -29.6440 -29.3675 -16.4742 -16.0530 -15.8559 -15.7784 -15.7500 -15.5909 -15.5612 -13.2964 -12.6883 -12.5958 -12.3598 -12.0700 -12.0107 -11.5462 -10.2851 -10.1525 -9.9747 -9.9615 -9.8956 -9.7808 -9.7191 2.8993 4.2577 4.5458 4.7152 5.5569 6.3748 6.8142 7.8829 8.5278 8.7363 8.9648 9.1450 9.6383 9.8500 22.5060 22.8356 23.2764 23.4633 24.0811 24.1504 24.5098 25.0792 25.4237 25.9716 26.1406 26.4262 27.0560 27.1814 27.4645 27.8259 28.4597 28.8180 29.0747 29.7606 30.8692 31.1735 31.3099 31.5795 31.7825 32.2090 32.9375 33.3007 33.5647 34.5996 34.9449 35.8394 38.1795 39.0152 40.3183 45.4325 47.8788 48.0929 48.2308 48.2530 48.2984 48.3925 48.5053 48.5694 48.6555 48.7386 48.7769 48.8351 48.9261 49.0731 49.2300 49.3335 49.4421 49.5173 49.9919 51.1958 51.7399 53.1603 53.7583 54.0817 54.4076 54.8068 55.5305 67.7375 68.3527 68.4216 69.5482 69.6771 70.1378 70.8745 73.4046 73.9321 74.2744 74.3257 74.9125 74.9919 75.1726 685.7192 691.0324 691.6602 693.1171 694.7515 695.3407 696.6216 -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 -0.894073 0.472590 0.473186 0.450216 -0.903124 0.470110 -0.910380 0.461029 0.466241 0.458213 -0.938269 0.448232 -0.916868 0.455030 0.453638 -0.909968 0.458789 0.459064 -0.949050 0.448766 0.446629 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 8.8941 0.5274 0.5268 0.5498 8.9031 0.5299 8.9104 0.5390 0.5338 0.5418 8.9383 0.5518 8.9169 0.5450 0.5464 8.9100 0.5412 0.5409 8.9490 0.5512 0.5534 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 -0.8941 0.4726 0.4732 0.4502 -0.9031 0.4701 -0.9104 0.4610 0.4662 0.4582 -0.9383 0.4482 -0.9169 0.4550 0.4536 -0.9100 0.4588 0.4591 -0.9490 0.4488 0.4466 1.6953 0.7624 0.7978 0.8158 1.6779 0.7649 1.6298 0.8103 0.8089 0.7743 1.6032 0.8260 1.6191 0.7774 0.8235 1.6281 0.7740 0.8115 1.5915 0.8259 0.8270 1.6953 0.7624 0.7978 0.8158 1.6779 0.7649 1.6298 0.8103 0.8089 0.7743 1.6032 0.8260 1.6191 0.7774 0.8235 1.6281 0.7740 0.8115 1.5915 0.8259 0.8270 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.7602 0.6390 0.1297 0.1291 0.1531 0.1044 0.7110 0.7620 0.6212 0.6796 0.7757 0.1458 0.1844 0.6815 0.1646 0.7778 0.6585 0.1514 0.7758 0.6812 0.1444 0.6759 0.6829 0 1 0 2 0 7 0 17 2 4 3 4 3 10 4 5 4 8 6 7 6 9 6 11 8 18 10 11 10 14 12 13 12 14 12 19 15 16 15 17 15 20 18 19 18 20 -0.007474031 -533.958268432020 -2.42881 -0.40153 -2.83034 -0.23232 0.04582 -0.18651 1.58308 0.08127 1.66435 3.28872 8.35925 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:-2.1249,.0387,.2356;-3.0079,.3316,.4829;-1.5114,.7611,.5041;.579,1.6748,-.9081;-.1582,1.7782,.8587;-.2615,2.4992,1.4876;-1.2517,-.343,-2.3623;-1.6636,-.2237,-1.4836;.4327,1.1099,1.2925;-.8369,-1.2096,-2.315;.8989,1.3238,-1.7556;.1626,.752,-2.0562;2.559,-.5528,-.6726;2.1795,-1.3932,-.947;1.9972,.1219,-1.1182;-.8171,-1.9631,1.656;-1.1883,-1.9831,2.5435;-1.3739,-1.3194,1.1758;1.3558,-.2141,1.797;1.8496,-.3759,.9651;.6451,-.8875,1.7938; 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 391.2559362191 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 3.330e-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 0.017 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:-2.1249,.0387,.2356;-3.0079,.3316,.4829;-1.5114,.7611,.5041;.579,1.6748,-.9081;-.1582,1.7782,.8587;-.2615,2.4992,1.4876;-1.2517,-.343,-2.3623;-1.6636,-.2237,-1.4836;.4327,1.1099,1.2925;-.8369,-1.2096,-2.315;.8989,1.3238,-1.7556;.1626,.752,-2.0562;2.559,-.5528,-.6726;2.1795,-1.3932,-.947;1.9972,.1219,-1.1182;-.8171,-1.9631,1.656;-1.1883,-1.9831,2.5435;-1.3739,-1.3194,1.1758;1.3558,-.2141,1.797;1.8496,-.3759,.9651;.6451,-.8875,1.7938; 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 1540 GEPOL Volume 820.6668 GEPOL Surface-area 662.1070 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.2s -534.01034530 391.25593622 -925.26628152 -1515.09594126 589.82965974 -0.06874019 -1064.67604074 530.66569543 2.00630274 35.000007243988 35.000007243988 70.000014487975 -35.078126073371 -3.126744202580 -38.204870275951 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 -530.4162 -530.2802 -530.0835 -530.0806 -529.9661 -529.8587 -529.7660 -30.5986 -30.2048 -30.1390 -30.0492 -29.8514 -29.6449 -29.3661 -16.4725 -16.0493 -15.8616 -15.7798 -15.7508 -15.5897 -15.5621 -13.2962 -12.6915 -12.5945 -12.3563 -12.0683 -12.0075 -11.5462 -10.2848 -10.1505 -9.9756 -9.9637 -9.8924 -9.7812 -9.7176 2.9022 4.2588 4.5498 4.7171 5.5607 6.3748 6.8134 7.8841 8.5219 8.7351 8.9648 9.1443 9.6394 9.8462 22.5083 22.8228 23.2836 23.4759 24.0781 24.1558 24.5072 25.0786 25.4249 25.9726 26.1479 26.4295 27.0587 27.1802 27.4600 27.8219 28.4568 28.8195 29.0802 29.7617 30.8851 31.1640 31.3147 31.5765 31.7855 32.2116 32.9474 33.3026 33.5534 34.5914 34.9381 35.8468 38.1691 38.9978 40.2986 45.4329 47.8772 48.0899 48.2305 48.2513 48.3008 48.3998 48.5040 48.5715 48.6545 48.7380 48.7753 48.8339 48.9261 49.0741 49.2343 49.3313 49.4431 49.5187 49.9936 51.2131 51.7367 53.1550 53.7545 54.0784 54.4064 54.8087 55.5170 67.7384 68.3722 68.4287 69.5469 69.6782 70.1461 70.8717 73.4134 73.9426 74.2523 74.3095 74.9101 74.9860 75.1755 685.7207 691.0197 691.6591 693.1238 694.7525 695.3325 696.6256 -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 -0.893954 0.472551 0.473160 0.450265 -0.903174 0.470071 -0.910330 0.460945 0.466217 0.458150 -0.938165 0.448244 -0.916866 0.454965 0.453664 -0.910006 0.458700 0.459088 -0.949025 0.448825 0.446675 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 8.8940 0.5274 0.5268 0.5497 8.9032 0.5299 8.9103 0.5391 0.5338 0.5419 8.9382 0.5518 8.9169 0.5450 0.5463 8.9100 0.5413 0.5409 8.9490 0.5512 0.5533 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 -0.8940 0.4726 0.4732 0.4503 -0.9032 0.4701 -0.9103 0.4609 0.4662 0.4581 -0.9382 0.4482 -0.9169 0.4550 0.4537 -0.9100 0.4587 0.4591 -0.9490 0.4488 0.4467 1.6955 0.7624 0.7979 0.8158 1.6778 0.7649 1.6298 0.8104 0.8089 0.7743 1.6033 0.8260 1.6190 0.7775 0.8235 1.6279 0.7740 0.8115 1.5916 0.8259 0.8269 1.6955 0.7624 0.7979 0.8158 1.6778 0.7649 1.6298 0.8104 0.8089 0.7743 1.6033 0.8260 1.6190 0.7775 0.8235 1.6279 0.7740 0.8115 1.5916 0.8259 0.8269 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.7603 0.6391 0.1297 0.1292 0.1531 0.1045 0.7109 0.7620 0.6210 0.6797 0.7757 0.1456 0.1846 0.6817 0.1648 0.7778 0.6583 0.1515 0.7758 0.6811 0.1443 0.6758 0.6830 0 1 0 2 0 7 0 17 2 4 3 4 3 10 4 5 4 8 6 7 6 9 6 11 8 18 10 11 10 14 12 13 12 14 12 19 15 16 15 17 15 20 18 19 18 20 -0.007470634 -533.958272235444 -2.43164 -0.40078 -2.83243 -0.23063 0.04592 -0.18471 1.58442 0.08046 1.66488 3.29068 8.36424 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:-2.1249,.0387,.2356;-3.0079,.3316,.4829;-1.5114,.7611,.5041;.579,1.6748,-.9081;-.1582,1.7782,.8587;-.2615,2.4992,1.4876;-1.2517,-.343,-2.3623;-1.6636,-.2237,-1.4836;.4327,1.1099,1.2925;-.8369,-1.2096,-2.315;.8989,1.3238,-1.7556;.1626,.752,-2.0562;2.559,-.5528,-.6726;2.1795,-1.3932,-.947;1.9972,.1219,-1.1182;-.8171,-1.9631,1.656;-1.1883,-1.9831,2.5435;-1.3739,-1.3194,1.1758;1.3558,-.2141,1.797;1.8496,-.3759,.9651;.6451,-.8875,1.7938; 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 391.2559362191 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 3.330e-02 Time for diagonalization 0.005 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.009 sec Total time needed 0.015 sec 0 1 pbeh-3c DEFGRID2 loosescf smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 cpcm smd true smdsolvent "WATER" 111.99579999999999 AuxInfo=1/0/N:1;11;5;7;13;16;19/rA:21nOHHHOHOHHHOHOHHOHHOHH/rB:s1;s1;;;s5;;s7;s5;s7;s4;s11;;s13;s13;;s16;s16;;s19;s19;/rC:-2.1249,.0387,.2356;-3.0079,.3316,.4829;-1.5114,.7611,.5041;.579,1.6748,-.9081;-.1582,1.7782,.8587;-.2615,2.4992,1.4876;-1.2517,-.343,-2.3623;-1.6636,-.2237,-1.4836;.4327,1.1099,1.2925;-.8369,-1.2096,-2.315;.8989,1.3238,-1.7556;.1626,.752,-2.0562;2.559,-.5528,-.6726;2.1795,-1.3932,-.947;1.9972,.1219,-1.1182;-.8171,-1.9631,1.656;-1.1883,-1.9831,2.5435;-1.3739,-1.3194,1.1758;1.3558,-.2141,1.797;1.8496,-.3759,.9651;.6451,-.8875,1.7938; 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 1540 GEPOL Volume 820.6668 GEPOL Surface-area 662.1070 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.2s -534.01035953 391.25593622 -925.26629575 -1515.09609856 589.82980281 -0.06873886 -1064.67608916 530.66572963 2.00630271 35.000007292578 35.000007292578 70.000014585157 -35.078130889656 -3.126747342180 -38.204878231836 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 -530.4224 -530.2844 -530.0728 -530.0717 -529.9747 -529.8604 -529.7667 -30.5995 -30.2066 -30.1366 -30.0482 -29.8513 -29.6449 -29.3670 -16.4736 -16.0497 -15.8585 -15.7796 -15.7513 -15.5910 -15.5628 -13.2967 -12.6920 -12.5933 -12.3579 -12.0676 -12.0073 -11.5462 -10.2861 -10.1518 -9.9733 -9.9603 -9.8946 -9.7817 -9.7187 2.9022 4.2589 4.5500 4.7178 5.5609 6.3745 6.8136 7.8839 8.5223 8.7349 8.9644 9.1441 9.6386 9.8457 22.5081 22.8228 23.2837 23.4764 24.0784 24.1554 24.5070 25.0783 25.4250 25.9734 26.1495 26.4293 27.0593 27.1798 27.4605 27.8222 28.4575 28.8197 29.0794 29.7608 30.8849 31.1651 31.3145 31.5764 31.7849 32.2104 32.9473 33.3035 33.5535 34.5917 34.9373 35.8463 38.1691 38.9976 40.2983 45.4326 47.8780 48.0907 48.2296 48.2508 48.3003 48.3992 48.5039 48.5707 48.6549 48.7385 48.7768 48.8336 48.9256 49.0742 49.2348 49.3320 49.4439 49.5176 49.9935 51.2126 51.7369 53.1541 53.7541 54.0777 54.4061 54.8090 55.5170 67.7396 68.3732 68.4294 69.5464 69.6775 70.1451 70.8711 73.4133 73.9442 74.2532 74.3088 74.9099 74.9847 75.1745 685.7203 691.0210 691.6602 693.1248 694.7493 695.3326 696.6240 -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 -0.893956 0.472565 0.473173 0.450327 -0.903203 0.470069 -0.910234 0.460904 0.466201 0.458096 -0.938158 0.448200 -0.916946 0.454993 0.453670 -0.909944 0.458674 0.459017 -0.949015 0.448854 0.446713 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 8.8940 0.5274 0.5268 0.5497 8.9032 0.5299 8.9102 0.5391 0.5338 0.5419 8.9382 0.5518 8.9169 0.5450 0.5463 8.9099 0.5413 0.5410 8.9490 0.5511 0.5533 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 -0.8940 0.4726 0.4732 0.4503 -0.9032 0.4701 -0.9102 0.4609 0.4662 0.4581 -0.9382 0.4482 -0.9169 0.4550 0.4537 -0.9099 0.4587 0.4590 -0.9490 0.4489 0.4467 1.6955 0.7624 0.7979 0.8158 1.6778 0.7649 1.6299 0.8104 0.8089 0.7744 1.6034 0.8260 1.6189 0.7774 0.8235 1.6280 0.7740 0.8116 1.5916 0.8259 0.8269 1.6955 0.7624 0.7979 0.8158 1.6778 0.7649 1.6299 0.8104 0.8089 0.7744 1.6034 0.8260 1.6189 0.7774 0.8235 1.6280 0.7740 0.8116 1.5916 0.8259 0.8269 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.7603 0.6391 0.1297 0.1292 0.1531 0.1045 0.7109 0.7620 0.6210 0.6798 0.7758 0.1457 0.1846 0.6817 0.1648 0.7778 0.6583 0.1514 0.7758 0.6812 0.1442 0.6758 0.6829 0 1 0 2 0 7 0 17 2 4 3 4 3 10 4 5 4 8 6 7 6 9 6 11 8 18 10 11 10 14 12 13 12 14 12 19 15 16 15 17 15 20 18 19 18 20 -0.007470634 -533.958286459815 -2.43164 -0.40052 -2.83216 -0.23063 0.04579 -0.18484 1.58442 0.08058 1.66500 3.29052 8.36384