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:-1.9161,.8243,.8151;-1.4476,1.0956,-.0146;-2.7078,1.3689,.8655;2.2508,-.3677,-.3616;.254,.94,2.5041;.368,.0155,2.7508;-.2085,-1.3507,-1.8597;.6964,-1.3981,-1.49;-.5883,.9508,2.0043;-.7956,-1.6208,-1.1262;2.3708,-1.2347,-.8016;2.8948,-1.0335,-1.5829;1.8516,1.2106,.3359;1.3324,1.1247,1.1703;2.5676,1.8222,.5331;-1.9431,-1.8932,.2849;-2.7742,-2.1526,-.1244;-2.0569,-.9475,.5061;-.4602,1.3422,-1.3784;.3771,1.4861,-.9067;-.4016,.4002,-1.6577; 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 388.7133721867 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 3.356e-02 Time for diagonalization 0.005 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.008 sec Total time needed 0.014 sec 0 1 pbeh-3c DEFGRID2 loosescf smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 cpcm smd true smdsolvent "WATER" 111.99579999999999 AuxInfo=1/0/N:1;11;5;7;13;16;19/rA:21nOHHHOHOHHHOHOHHOHHOHH/rB:s1;s1;;;s5;;s7;s5;s7;s4;s11;;s13;s13;;s16;s16;;s19;s19;/rC:-1.9161,.8243,.8151;-1.4476,1.0956,-.0146;-2.7078,1.3689,.8655;2.2508,-.3677,-.3616;.254,.94,2.5041;.368,.0155,2.7508;-.2085,-1.3507,-1.8597;.6964,-1.3981,-1.49;-.5883,.9508,2.0043;-.7956,-1.6208,-1.1262;2.3708,-1.2347,-.8016;2.8948,-1.0335,-1.5829;1.8516,1.2106,.3359;1.3324,1.1247,1.1703;2.5676,1.8222,.5331;-1.9431,-1.8932,.2849;-2.7742,-2.1526,-.1244;-2.0569,-.9475,.5061;-.4602,1.3422,-1.3784;.3771,1.4861,-.9067;-.4016,.4002,-1.6577; 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 1522 GEPOL Volume 818.6018 GEPOL Surface-area 660.6763 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.2s -534.01000342 388.71337219 -922.72337561 -1510.47218142 587.74880581 -0.06131065 -1064.67171492 530.66171149 2.00630965 34.999947447475 34.999947447475 69.999894894950 -35.077632358167 -3.126458817235 -38.204091175402 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 -530.3498 -530.2720 -530.1849 -530.0287 -530.0068 -529.8929 -529.6892 -30.5650 -30.2888 -30.1259 -29.9235 -29.8281 -29.7470 -29.3262 -16.2982 -16.1316 -15.8885 -15.8015 -15.7463 -15.6043 -15.5611 -13.3286 -12.7906 -12.6100 -12.3528 -11.9776 -11.9187 -11.4479 -10.2088 -10.1911 -10.0693 -9.9645 -9.8824 -9.8624 -9.6251 3.0168 4.1338 4.5509 5.1436 5.2260 5.9668 7.1780 7.9380 8.1286 8.6910 9.1382 9.2351 9.5940 9.8675 22.5778 22.9824 23.3743 23.4937 23.8022 24.1041 24.8217 24.9990 25.2140 25.5552 26.1573 26.8064 27.0465 27.4075 27.5440 27.9867 28.0791 28.4126 29.4503 29.5966 30.8817 31.0456 31.3444 31.7927 31.9240 32.5063 32.9256 32.9591 33.2865 34.5743 34.7899 35.6102 38.2654 39.0039 39.9154 45.4262 47.9208 47.9850 48.2364 48.3204 48.3840 48.4620 48.5187 48.5565 48.6232 48.7674 48.7919 48.8401 48.8727 49.0792 49.2049 49.3252 49.3607 49.5828 49.9664 51.1368 51.7712 53.3677 53.6506 53.9986 54.3480 54.7433 55.8190 67.7925 68.3532 68.5435 69.0317 69.6438 70.2724 70.8050 73.6334 73.7613 74.1398 74.3815 74.8532 75.0755 75.2594 685.7577 690.6124 691.6128 693.5853 694.7548 695.0486 696.5610 -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 -0.898621 0.467096 0.471047 0.460757 -0.907003 0.461753 -0.951181 0.445571 0.464482 0.444271 -0.914322 0.456986 -0.900572 0.466986 0.468112 -0.912434 0.458137 0.458947 -0.937213 0.449221 0.447981 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 8.8986 0.5329 0.5290 0.5392 8.9070 0.5382 8.9512 0.5544 0.5355 0.5557 8.9143 0.5430 8.9006 0.5330 0.5319 8.9124 0.5419 0.5411 8.9372 0.5508 0.5520 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 -0.8986 0.4671 0.4710 0.4608 -0.9070 0.4618 -0.9512 0.4456 0.4645 0.4443 -0.9143 0.4570 -0.9006 0.4670 0.4681 -0.9124 0.4581 0.4589 -0.9372 0.4492 0.4480 1.6886 0.8079 0.7638 0.8118 1.6409 0.7709 1.5832 0.8284 0.8068 0.8291 1.6229 0.7750 1.6783 0.8071 0.7660 1.6225 0.7746 0.8117 1.6071 0.8163 0.8292 1.6886 0.8079 0.7638 0.8118 1.6409 0.7709 1.5832 0.8284 0.8068 0.8291 1.6229 0.7750 1.6783 0.8071 0.7660 1.6225 0.7746 0.8117 1.6071 0.8163 0.8292 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.6227 0.7615 0.1340 0.1307 0.1814 0.6735 0.1362 0.7726 0.6729 0.1662 0.6840 0.6887 0.1645 0.1447 0.1409 0.7771 0.6387 0.7641 0.1029 0.7763 0.6793 0.7131 0.6660 0 1 0 2 0 8 0 17 1 18 3 10 3 12 4 5 4 8 4 13 6 7 6 9 6 20 7 10 9 15 10 11 12 13 12 14 12 19 15 16 15 17 18 19 18 20 -0.007325100 -533.958130536688 -0.15149 -0.00770 -0.15919 0.88800 0.21023 1.09824 0.63720 0.35826 0.99546 1.49077 3.78924 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:-1.9172,.8215,.8142;-1.4532,1.0876,-.0198;-2.7079,1.3675,.8668;2.2505,-.3664,-.3625;.251,.9418,2.5002;.3712,.0223,2.7597;-.2103,-1.3494,-1.8604;.6958,-1.3969,-1.494;-.591,.9408,2;-.7939,-1.6198,-1.1248;2.3681,-1.2353,-.7994;2.8936,-1.0388,-1.5809;1.853,1.2109,.3354;1.3319,1.1284,1.1688;2.5693,1.8226,.5307;-1.9439,-1.8975,.2817;-2.779,-2.1353,-.1323;-2.0445,-.9553,.5233;-.4597,1.3428,-1.3768;.3763,1.4886,-.9035;-.3966,.4024,-1.66; 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 388.7832944370 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 3.354e-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 0.011 sec Total time needed 0.017 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:-1.9172,.8215,.8142;-1.4532,1.0876,-.0198;-2.7079,1.3675,.8668;2.2505,-.3664,-.3625;.251,.9418,2.5002;.3712,.0223,2.7597;-.2103,-1.3494,-1.8604;.6958,-1.3969,-1.494;-.591,.9408,2;-.7939,-1.6198,-1.1248;2.3681,-1.2353,-.7994;2.8936,-1.0388,-1.5809;1.853,1.2109,.3354;1.3319,1.1284,1.1688;2.5693,1.8226,.5307;-1.9439,-1.8975,.2817;-2.779,-2.1353,-.1323;-2.0445,-.9553,.5233;-.4597,1.3428,-1.3768;.3763,1.4886,-.9035;-.3966,.4024,-1.66; 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 1522 GEPOL Volume 818.0473 GEPOL Surface-area 660.0918 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.2s -534.01003999 388.78329444 -922.79333442 -1510.61000173 587.81666730 -0.06124899 -1064.67415686 530.66411688 2.00630516 34.999951022247 34.999951022247 69.999902044494 -35.078200786065 -3.126543516841 -38.204744302905 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 -530.3485 -530.2702 -530.1727 -530.0289 -530.0060 -529.8922 -529.6848 -30.5655 -30.2889 -30.1262 -29.9253 -29.8284 -29.7466 -29.3270 -16.3019 -16.1373 -15.8892 -15.8041 -15.7463 -15.6031 -15.5641 -13.3299 -12.7919 -12.6128 -12.3514 -11.9789 -11.9154 -11.4419 -10.2088 -10.1909 -10.0676 -9.9618 -9.8812 -9.8659 -9.6226 3.0195 4.1330 4.5540 5.1502 5.2272 5.9671 7.1842 7.9433 8.1390 8.7097 9.1349 9.2387 9.5965 9.8800 22.5870 22.9710 23.3913 23.5004 23.7846 24.1043 24.8225 24.9923 25.2084 25.5529 26.1556 26.8081 27.0533 27.4237 27.5276 27.9840 28.0872 28.3961 29.4552 29.6040 30.8385 31.0455 31.3809 31.7932 31.9334 32.5106 32.9402 33.0043 33.2867 34.5641 34.8058 35.5913 38.2666 39.0138 39.9465 45.4311 47.9275 47.9884 48.2361 48.3220 48.3871 48.4668 48.5135 48.5568 48.6187 48.7650 48.7872 48.8366 48.8718 49.0765 49.2062 49.3166 49.3614 49.5790 49.9694 51.1455 51.7570 53.3767 53.6405 54.0225 54.3567 54.7468 55.8335 67.8418 68.3908 68.5409 69.0088 69.6670 70.2789 70.8290 73.6834 73.7603 74.1476 74.3960 74.8563 75.1324 75.2837 685.7664 690.6400 691.6275 693.5680 694.7598 695.0764 696.5636 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 -0.898843 0.467109 0.471148 0.460766 -0.907489 0.461676 -0.951258 0.445557 0.464630 0.444262 -0.914443 0.456978 -0.900608 0.467124 0.468162 -0.912104 0.458136 0.459115 -0.937196 0.449197 0.448082 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 8.8988 0.5329 0.5289 0.5392 8.9075 0.5383 8.9513 0.5544 0.5354 0.5557 8.9144 0.5430 8.9006 0.5329 0.5318 8.9121 0.5419 0.5409 8.9372 0.5508 0.5519 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 -0.8988 0.4671 0.4711 0.4608 -0.9075 0.4617 -0.9513 0.4456 0.4646 0.4443 -0.9144 0.4570 -0.9006 0.4671 0.4682 -0.9121 0.4581 0.4591 -0.9372 0.4492 0.4481 1.6883 0.8079 0.7637 0.8118 1.6402 0.7709 1.5831 0.8284 0.8067 0.8292 1.6227 0.7750 1.6784 0.8069 0.7659 1.6234 0.7746 0.8116 1.6072 0.8164 0.8290 1.6883 0.8079 0.7637 0.8118 1.6402 0.7709 1.5831 0.8284 0.8067 0.8292 1.6227 0.7750 1.6784 0.8069 0.7659 1.6234 0.7746 0.8116 1.6072 0.8164 0.8290 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.6225 0.7613 0.1345 0.1301 0.1815 0.6734 0.1363 0.7727 0.6722 0.1662 0.6841 0.6886 0.1644 0.1446 0.1410 0.7771 0.6386 0.7640 0.1030 0.7762 0.6798 0.7130 0.6660 0 1 0 2 0 8 0 17 1 18 3 10 3 12 4 5 4 8 4 13 6 7 6 9 6 20 7 10 9 15 10 11 12 13 12 14 12 19 15 16 15 17 18 19 18 20 -0.007327391 -533.958153443881 -0.13268 -0.00882 -0.14150 0.89747 0.20979 1.10726 0.65080 0.35727 1.00807 1.50408 3.82307 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:-1.9169,.8138,.8144;-1.4502,1.0867,-.016;-2.7066,1.3611,.8714;2.2486,-.3655,-.3631;.2476,.9467,2.4956;.3718,.033,2.7712;-.2107,-1.3475,-1.8627;.693,-1.3961,-1.4913;-.5929,.9358,1.9927;-.7979,-1.6178,-1.1299;2.3645,-1.2368,-.7957;2.8919,-1.0465,-1.5774;1.8539,1.2121,.3337;1.3332,1.1289,1.1671;2.571,1.8233,.5272;-1.9431,-1.9038,.2813;-2.7792,-2.1197,-.1432;-2.0297,-.9618,.5265;-.4612,1.3436,-1.3752;.3743,1.4894,-.9009;-.398,.4036,-1.6595; 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 388.8972625590 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 3.350e-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:-1.9169,.8138,.8144;-1.4502,1.0867,-.016;-2.7066,1.3611,.8714;2.2486,-.3655,-.3631;.2476,.9467,2.4956;.3718,.033,2.7712;-.2107,-1.3475,-1.8627;.693,-1.3961,-1.4913;-.5929,.9358,1.9927;-.7979,-1.6178,-1.1299;2.3645,-1.2368,-.7957;2.8919,-1.0465,-1.5774;1.8539,1.2121,.3337;1.3332,1.1289,1.1671;2.571,1.8233,.5272;-1.9431,-1.9038,.2813;-2.7792,-2.1197,-.1432;-2.0297,-.9618,.5265;-.4612,1.3436,-1.3752;.3743,1.4894,-.9009;-.398,.4036,-1.6595; 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 1522 GEPOL Volume 817.6583 GEPOL Surface-area 659.7621 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.2s -534.01011553 388.89726256 -922.90737809 -1510.82199209 587.91461400 -0.06139230 -1064.67761410 530.66749857 2.00629889 34.999949508192 34.999949508192 69.999899016385 -35.078666168131 -3.126651339517 -38.205317507648 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -530.3542 -530.2699 -530.1626 -530.0324 -530.0052 -529.8942 -529.6873 -30.5689 -30.2908 -30.1256 -29.9291 -29.8284 -29.7468 -29.3299 -16.3122 -16.1457 -15.8897 -15.8062 -15.7422 -15.6066 -15.5642 -13.3292 -12.7934 -12.6143 -12.3490 -11.9930 -11.9105 -11.4404 -10.2090 -10.1919 -10.0641 -9.9626 -9.8825 -9.8666 -9.6255 3.0214 4.1339 4.5534 5.1554 5.2275 5.9667 7.1857 7.9577 8.1490 8.7420 9.1379 9.2427 9.5956 9.8896 22.6052 22.9610 23.3921 23.5072 23.7619 24.1085 24.8215 24.9987 25.2015 25.5590 26.1567 26.8140 27.0426 27.4298 27.5253 27.9835 28.0883 28.3954 29.4523 29.6050 30.8582 31.0483 31.3929 31.8054 31.9535 32.5079 32.9441 33.0375 33.2904 34.5652 34.8192 35.5818 38.2729 39.0348 39.9935 45.4374 47.9325 47.9915 48.2338 48.3139 48.3907 48.4679 48.5052 48.5565 48.6186 48.7626 48.7903 48.8376 48.8712 49.0754 49.2056 49.3283 49.3620 49.5787 49.9678 51.1297 51.7550 53.3762 53.6256 54.0180 54.3811 54.7447 55.8447 67.9026 68.4505 68.5511 69.0136 69.6717 70.2839 70.8094 73.7467 73.8045 74.1798 74.3968 74.8928 75.1232 75.2997 685.7681 690.6868 691.6371 693.6077 694.7679 695.0983 696.5741 -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 -0.898839 0.467319 0.471440 0.460834 -0.908328 0.461587 -0.951053 0.445579 0.464837 0.444020 -0.914576 0.457000 -0.900635 0.467261 0.468275 -0.912110 0.457913 0.459304 -0.937212 0.449263 0.448121 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 8.8988 0.5327 0.5286 0.5392 8.9083 0.5384 8.9511 0.5544 0.5352 0.5560 8.9146 0.5430 8.9006 0.5327 0.5317 8.9121 0.5421 0.5407 8.9372 0.5507 0.5519 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 -0.8988 0.4673 0.4714 0.4608 -0.9083 0.4616 -0.9511 0.4456 0.4648 0.4440 -0.9146 0.4570 -0.9006 0.4673 0.4683 -0.9121 0.4579 0.4593 -0.9372 0.4493 0.4481 1.6887 0.8077 0.7635 0.8118 1.6390 0.7710 1.5833 0.8284 0.8067 0.8295 1.6225 0.7750 1.6784 0.8068 0.7659 1.6238 0.7747 0.8115 1.6072 0.8163 0.8290 1.6887 0.8077 0.7635 0.8118 1.6390 0.7710 1.5833 0.8284 0.8067 0.8295 1.6225 0.7750 1.6784 0.8068 0.7659 1.6238 0.7747 0.8115 1.6072 0.8163 0.8290 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.6220 0.7610 0.1357 0.1300 0.1818 0.6731 0.1365 0.7728 0.6708 0.1661 0.6840 0.6889 0.1644 0.1448 0.1410 0.7771 0.6384 0.7639 0.1032 0.7765 0.6799 0.7128 0.6659 0 1 0 2 0 8 0 17 1 18 3 10 3 12 4 5 4 8 4 13 6 7 6 9 6 20 7 10 9 15 10 11 12 13 12 14 12 19 15 16 15 17 18 19 18 20 -0.007333872 -533.958180850394 -0.11562 -0.00961 -0.12523 0.91386 0.21068 1.12455 0.65920 0.35485 1.01405 1.51940 3.86202 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:-1.9122,.8077,.8177;-1.4532,1.0788,-.0177;-2.7034,1.3523,.8793;2.2458,-.3671,-.3609;.2478,.9534,2.4941;.3709,.0421,2.778;-.2124,-1.3439,-1.8658;.692,-1.3944,-1.496;-.5922,.9407,1.9899;-.7977,-1.6181,-1.1331;2.3595,-1.2397,-.7916;2.8905,-1.0539,-1.5719;1.8547,1.212,.3325;1.3338,1.1313,1.166;2.5726,1.8231,.5235;-1.9426,-1.9071,.2784;-2.778,-2.1128,-.152;-2.0252,-.9655,.526;-.4621,1.346,-1.372;.3746,1.4908,-.8995;-.3998,.4067,-1.6588; 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 389.0163203037 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 3.350e-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:-1.9122,.8077,.8177;-1.4532,1.0788,-.0177;-2.7034,1.3523,.8793;2.2458,-.3671,-.3609;.2478,.9534,2.4941;.3709,.0421,2.778;-.2124,-1.3439,-1.8658;.692,-1.3944,-1.496;-.5922,.9407,1.9899;-.7977,-1.6181,-1.1331;2.3595,-1.2397,-.7916;2.8905,-1.0539,-1.5719;1.8547,1.212,.3325;1.3338,1.1313,1.166;2.5726,1.8231,.5235;-1.9426,-1.9071,.2784;-2.778,-2.1128,-.152;-2.0252,-.9655,.526;-.4621,1.346,-1.372;.3746,1.4908,-.8995;-.3998,.4067,-1.6588; 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 1522 GEPOL Volume 817.3517 GEPOL Surface-area 659.3599 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.2s -534.01019254 389.01632030 -923.02651285 -1511.06064004 588.03412720 -0.06138315 -1064.67966578 530.66947323 2.00629529 34.999951933641 34.999951933641 69.999903867283 -35.078938319461 -3.126771336763 -38.205709656224 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 -530.2708 -530.1522 -530.0320 -530.0031 -529.8943 -529.6885 -30.5717 -30.2924 -30.1232 -29.9312 -29.8275 -29.7445 -29.3299 -16.3149 -16.1500 -15.8917 -15.8072 -15.7378 -15.6057 -15.5631 -13.3304 -12.7953 -12.6173 -12.3479 -12.0017 -11.9060 -11.4360 -10.2111 -10.1919 -10.0592 -9.9621 -9.8817 -9.8676 -9.6251 3.0258 4.1358 4.5534 5.1613 5.2280 5.9672 7.1901 7.9665 8.1567 8.7541 9.1376 9.2490 9.6003 9.8946 22.5997 22.9579 23.3852 23.5188 23.7455 24.1056 24.8174 24.9926 25.1998 25.5582 26.1580 26.8241 27.0376 27.4254 27.5214 27.9889 28.0909 28.3893 29.4594 29.6139 30.8765 31.0507 31.4119 31.8176 31.9644 32.5104 32.9443 33.0416 33.2970 34.5673 34.8184 35.5896 38.2796 39.0294 40.0054 45.4452 47.9422 47.9919 48.2364 48.3071 48.3928 48.4665 48.4989 48.5581 48.6187 48.7615 48.7942 48.8339 48.8700 49.0786 49.2135 49.3252 49.3647 49.5744 49.9688 51.1228 51.7466 53.3746 53.6248 54.0016 54.3662 54.7450 55.8431 67.9218 68.4759 68.5629 69.0168 69.6764 70.2826 70.7995 73.7730 73.8447 74.1898 74.4214 74.8842 75.1448 75.3102 685.7717 690.7077 691.6433 693.6320 694.7690 695.1203 696.5776 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 -0.898722 0.467584 0.471578 0.460859 -0.908872 0.461436 -0.951027 0.445612 0.465045 0.443920 -0.914605 0.457002 -0.900715 0.467337 0.468319 -0.912050 0.457755 0.459293 -0.937261 0.449243 0.448270 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 8.8987 0.5324 0.5284 0.5391 8.9089 0.5386 8.9510 0.5544 0.5350 0.5561 8.9146 0.5430 8.9007 0.5327 0.5317 8.9121 0.5422 0.5407 8.9373 0.5508 0.5517 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 -0.8987 0.4676 0.4716 0.4609 -0.9089 0.4614 -0.9510 0.4456 0.4650 0.4439 -0.9146 0.4570 -0.9007 0.4673 0.4683 -0.9121 0.4578 0.4593 -0.9373 0.4492 0.4483 1.6894 0.8074 0.7633 0.8118 1.6383 0.7712 1.5834 0.8284 0.8066 0.8295 1.6225 0.7750 1.6784 0.8068 0.7659 1.6240 0.7748 0.8115 1.6072 0.8165 0.8288 1.6894 0.8074 0.7633 0.8118 1.6383 0.7712 1.5834 0.8284 0.8066 0.8295 1.6225 0.7750 1.6784 0.8068 0.7659 1.6240 0.7748 0.8115 1.6072 0.8165 0.8288 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.6214 0.7608 0.1366 0.1302 0.1820 0.6730 0.1366 0.7729 0.6697 0.1663 0.6839 0.6890 0.1644 0.1449 0.1410 0.7770 0.6382 0.7638 0.1034 0.7767 0.6798 0.7127 0.6658 0 1 0 2 0 8 0 17 1 18 3 10 3 12 4 5 4 8 4 13 6 7 6 9 6 20 7 10 9 15 10 11 12 13 12 14 12 19 15 16 15 17 18 19 18 20 -0.007337524 -533.958193952912 -0.11203 -0.01028 -0.12231 0.91323 0.21119 1.12442 0.65434 0.35340 1.00775 1.51487 3.85050 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:-1.9122,.8077,.8177;-1.4532,1.0788,-.0177;-2.7034,1.3523,.8793;2.2458,-.3671,-.3609;.2478,.9534,2.4941;.3709,.0421,2.778;-.2124,-1.3439,-1.8658;.692,-1.3944,-1.496;-.5922,.9407,1.9899;-.7977,-1.6181,-1.1331;2.3595,-1.2397,-.7916;2.8905,-1.0539,-1.5719;1.8547,1.212,.3325;1.3338,1.1313,1.166;2.5726,1.8231,.5235;-1.9426,-1.9071,.2784;-2.778,-2.1128,-.152;-2.0252,-.9655,.526;-.4621,1.346,-1.372;.3746,1.4908,-.8995;-.3998,.4067,-1.6588; 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 389.0163203037 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 3.350e-02 Time for diagonalization 0.005 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.006 sec Total time needed 0.012 sec 0 1 pbeh-3c DEFGRID2 loosescf smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 cpcm smd true smdsolvent "WATER" 111.99579999999999 AuxInfo=1/0/N:1;11;5;7;13;16;19/rA:21nOHHHOHOHHHOHOHHOHHOHH/rB:s1;s1;;;s5;;s7;s5;s7;s4;s11;;s13;s13;;s16;s16;;s19;s19;/rC:-1.9122,.8077,.8177;-1.4532,1.0788,-.0177;-2.7034,1.3523,.8793;2.2458,-.3671,-.3609;.2478,.9534,2.4941;.3709,.0421,2.778;-.2124,-1.3439,-1.8658;.692,-1.3944,-1.496;-.5922,.9407,1.9899;-.7977,-1.6181,-1.1331;2.3595,-1.2397,-.7916;2.8905,-1.0539,-1.5719;1.8547,1.212,.3325;1.3338,1.1313,1.166;2.5726,1.8231,.5235;-1.9426,-1.9071,.2784;-2.778,-2.1128,-.152;-2.0252,-.9655,.526;-.4621,1.346,-1.372;.3746,1.4908,-.8995;-.3998,.4067,-1.6588; 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 1522 GEPOL Volume 817.3517 GEPOL Surface-area 659.3599 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.2s -534.01019126 389.01632030 -923.02651157 -1511.06067859 588.03416702 -0.06138414 -1064.67969578 530.66950452 2.00629523 34.999951932531 34.999951932531 69.999903865061 -35.078938162106 -3.126771442227 -38.205709604333 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 -530.3603 -530.2705 -530.1541 -530.0318 -530.0044 -529.8944 -529.6881 -30.5720 -30.2925 -30.1235 -29.9311 -29.8278 -29.7447 -29.3299 -16.3152 -16.1501 -15.8921 -15.8076 -15.7377 -15.6057 -15.5630 -13.3307 -12.7955 -12.6174 -12.3482 -12.0017 -11.9063 -11.4362 -10.2110 -10.1919 -10.0595 -9.9620 -9.8819 -9.8676 -9.6251 3.0256 4.1358 4.5533 5.1612 5.2280 5.9671 7.1900 7.9663 8.1565 8.7540 9.1375 9.2488 9.6002 9.8944 22.5996 22.9578 23.3852 23.5185 23.7453 24.1056 24.8172 24.9923 25.1996 25.5580 26.1576 26.8244 27.0374 27.4252 27.5213 27.9888 28.0907 28.3891 29.4593 29.6137 30.8766 31.0508 31.4117 31.8174 31.9642 32.5103 32.9442 33.0414 33.2968 34.5671 34.8184 35.5894 38.2795 39.0293 40.0054 45.4450 47.9421 47.9917 48.2363 48.3070 48.3927 48.4664 48.4987 48.5579 48.6186 48.7613 48.7941 48.8338 48.8698 49.0786 49.2132 49.3252 49.3645 49.5744 49.9687 51.1228 51.7465 53.3744 53.6246 54.0014 54.3661 54.7450 55.8430 67.9217 68.4758 68.5628 69.0167 69.6763 70.2824 70.7995 73.7729 73.8448 74.1894 74.4214 74.8838 75.1448 75.3099 685.7715 690.7076 691.6425 693.6320 694.7687 695.1201 696.5777 -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 -0.898707 0.467574 0.471591 0.460861 -0.908924 0.461449 -0.951020 0.445605 0.465060 0.443915 -0.914627 0.457019 -0.900708 0.467328 0.468325 -0.912044 0.457725 0.459320 -0.937261 0.449251 0.448269 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 8.8987 0.5324 0.5284 0.5391 8.9089 0.5386 8.9510 0.5544 0.5349 0.5561 8.9146 0.5430 8.9007 0.5327 0.5317 8.9120 0.5423 0.5407 8.9373 0.5507 0.5517 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 -0.8987 0.4676 0.4716 0.4609 -0.9089 0.4614 -0.9510 0.4456 0.4651 0.4439 -0.9146 0.4570 -0.9007 0.4673 0.4683 -0.9120 0.4577 0.4593 -0.9373 0.4493 0.4483 1.6894 0.8074 0.7633 0.8118 1.6382 0.7712 1.5834 0.8284 0.8066 0.8295 1.6225 0.7749 1.6784 0.8068 0.7658 1.6240 0.7748 0.8115 1.6072 0.8165 0.8288 1.6894 0.8074 0.7633 0.8118 1.6382 0.7712 1.5834 0.8284 0.8066 0.8295 1.6225 0.7749 1.6784 0.8068 0.7658 1.6240 0.7748 0.8115 1.6072 0.8165 0.8288 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.6214 0.7608 0.1367 0.1302 0.1821 0.6730 0.1366 0.7729 0.6697 0.1663 0.6839 0.6890 0.1644 0.1449 0.1410 0.7770 0.6382 0.7638 0.1034 0.7767 0.6798 0.7127 0.6658 0 1 0 2 0 8 0 17 1 18 3 10 3 12 4 5 4 8 4 13 6 7 6 9 6 20 7 10 9 15 10 11 12 13 12 14 12 19 15 16 15 17 18 19 18 20 -0.007337524 -533.958192673825 -0.11203 -0.01031 -0.12234 0.91323 0.21124 1.12447 0.65434 0.35339 1.00773 1.51490 3.85057