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:-.098,2.1178,-1.6028;-.7842,1.9311,-.9302;.6861,2.3244,-1.0843;2.5739,-.2117,-.0868;.1995,1.0149,2.0978;.3151,.0437,2.0141;-1.681,-1.4693,-.3046;-1.9147,-.5514,-.0843;.8981,1.3796,1.5439;-1.0193,-1.6989,.3687;2.2847,-1.081,-.3824;1.6102,-.8919,-1.0802;.3034,-.5844,-2.1419;-.4164,-.9573,-1.597;.1964,.3828,-2.0333;.4956,-1.6429,1.5392;1.2151,-1.5249,.8715;.8237,-2.2813,2.18;-1.8442,1.2945,.3588;-1.1578,1.2366,1.0661;-2.5575,1.8272,.7239; 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 395.3376425042 Eh CNVDIIS on DIISMaxIt 12 DIISStart 0.200000 DIISMaxEq 5 DIISBfac 1.050 DIISMaxC 10.000 CNVTRAH auto Auto Start mean grad. ratio tolernc. 1.125000 Auto Start start iteration 1 Auto Start num. interpolation iter. 10 iterations 16 iterations Maxiter - #DIIS iter Number of Davidson start vectors 2 Converg. threshold I (grad. norm) 1.000e-04 Converg. threshold II (energy diff.) 1.000e-05 Micro threshold 0.100 Minimum threshold for Micro iter. 0.010 NR start threshold (gradient norm) 0.001 Initial trust radius 0.400 Minimum AH scaling param. (alpha) 1.000 Maximum AH scaling param. (alpha) 1000.000 Orbital update algorithm Taylor David. guess on Maximum white noise 0.010 Quad. conv. algorithm NR COSX micro iterations for RIJONX calc off CNVSOSCF off CNVShift on LevelShift 0.2500 ShiftErr 0.0010 CNVZerner off CNVDamp on DampFac 0.7000 DampMax 0.9800 DampMin 0.0000 DampErr 0.1000 CNVRico off MaxIter 125 SCFMode Direct Integral package SHARK and LIBINT hybrid scheme DirectResetFreq 20 Thresh 1.000e-09 Eh TCut 1.000e-10 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-05 Eh 1-El. energy change 1.000e-02 Eh TolErr 5.000e-04 Smallest eigenvalue 3.263e-02 Time for diagonalization 0.005 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.005 sec Total time needed 0.011 sec 0 1 pbeh-3c DEFGRID2 loosescf smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 cpcm smd true smdsolvent "WATER" 111.99579999999999 AuxInfo=1/0/N:1;11;5;7;13;16;19/rA:21nOHHHOHOHHHOHOHHOHHOHH/rB:s1;s1;;;s5;;s7;s5;s7;s4;s11;;s13;s13;;s16;s16;;s19;s19;/rC:-.098,2.1178,-1.6028;-.7842,1.9311,-.9302;.6861,2.3244,-1.0843;2.5739,-.2117,-.0868;.1995,1.0149,2.0978;.3151,.0437,2.0141;-1.681,-1.4693,-.3046;-1.9147,-.5514,-.0843;.8981,1.3796,1.5439;-1.0193,-1.6989,.3687;2.2847,-1.081,-.3824;1.6102,-.8919,-1.0802;.3034,-.5844,-2.1419;-.4164,-.9573,-1.597;.1964,.3828,-2.0333;.4956,-1.6429,1.5392;1.2151,-1.5249,.8715;.8237,-2.2813,2.18;-1.8442,1.2945,.3588;-1.1578,1.2366,1.0661;-2.5575,1.8272,.7239; 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 1528 GEPOL Volume 822.3764 GEPOL Surface-area 663.8008 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.2s -534.01068686 395.33764250 -929.34832936 -1522.76566915 593.41733979 -0.07623971 -1064.67287801 530.66219115 2.00631003 35.000001125016 35.000001125016 70.000002250031 -35.076601107750 -3.126276277740 -38.202877385490 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 -530.3007 -530.2855 -530.1726 -530.0763 -530.0597 -529.8603 -529.8059 -30.5674 -30.3164 -30.1770 -29.8911 -29.8428 -29.7670 -29.4020 -16.2424 -16.1966 -15.8799 -15.8197 -15.7674 -15.5906 -15.5567 -13.2786 -12.6971 -12.6037 -12.4083 -12.1411 -12.0346 -11.5359 -10.1739 -10.1441 -10.0672 -9.9869 -9.9441 -9.8255 -9.7015 2.5084 4.2109 4.3009 5.2742 5.6045 6.2415 7.3474 8.0121 8.1183 8.8196 9.0696 9.2202 9.2728 9.9377 22.4969 22.6116 22.6830 23.6410 23.8274 24.3731 24.8256 25.1077 25.2743 25.6074 26.3243 26.5108 26.5668 27.1366 27.7220 28.2210 28.2876 28.9091 29.6103 29.9810 30.1426 30.5376 31.0791 31.6267 32.2591 32.8546 32.9038 33.4109 34.2023 34.7673 35.3477 36.0260 38.0710 39.3766 39.9685 45.3642 48.0266 48.0540 48.1951 48.2392 48.2527 48.4499 48.4978 48.5639 48.6137 48.7680 48.8135 48.8479 48.9790 49.0261 49.1897 49.3149 49.4265 49.6432 50.1627 51.0790 51.8631 53.0352 53.4667 53.8289 53.8998 54.7718 56.0347 67.7340 68.0719 68.3760 68.6365 69.7689 69.9167 70.2715 73.8668 74.1026 74.3264 74.4027 74.7335 74.9666 75.2326 685.6556 691.0517 691.6624 693.3660 694.7810 695.1964 696.3903 -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 -0.910943 0.458788 0.457690 0.457723 -0.909845 0.463189 -0.933834 0.448883 0.459885 0.448957 -0.916843 0.458553 -0.943163 0.441294 0.447498 -0.901653 0.467361 0.469366 -0.899750 0.467566 0.469276 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 O H H H O H O H H H O H O H H O H H O H H 8.9109 0.5412 0.5423 0.5423 8.9098 0.5368 8.9338 0.5511 0.5401 0.5510 8.9168 0.5414 8.9432 0.5587 0.5525 8.9017 0.5326 0.5306 8.8997 0.5324 0.5307 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 -0.9109 0.4588 0.4577 0.4577 -0.9098 0.4632 -0.9338 0.4489 0.4599 0.4490 -0.9168 0.4586 -0.9432 0.4413 0.4475 -0.9017 0.4674 0.4694 -0.8997 0.4676 0.4693 1.6288 0.8142 0.7755 0.7757 1.6363 0.8106 1.6016 0.8189 0.7746 0.8177 1.6253 0.8187 1.5966 0.8323 0.8271 1.6813 0.8063 0.7655 1.6837 0.8054 0.7655 1.6288 0.8142 0.7755 0.7757 1.6363 0.8106 1.6016 0.8189 0.7746 0.8177 1.6253 0.8187 1.5966 0.8323 0.8271 1.6813 0.8063 0.7655 1.6837 0.8054 0.7655 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.6756 0.7750 0.1463 0.1368 0.7740 0.6655 0.7708 0.1660 0.1444 0.7082 0.7122 0.1406 0.1109 0.1059 0.6449 0.1713 0.1745 0.6921 0.6813 0.6307 0.7625 0.6349 0.7630 0 1 0 2 0 14 1 18 3 10 4 5 4 8 4 19 5 15 6 7 6 9 6 13 7 18 9 15 10 11 10 16 11 12 12 13 12 14 15 16 15 17 18 19 18 20 -0.007779786 -533.958927110276 0.95614 0.02393 0.98007 1.42260 0.14230 1.56490 2.28382 0.32430 2.60811 3.19558 8.12251 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:-.0976,2.1181,-1.6027;-.7834,1.9322,-.9294;.6881,2.3207,-1.0851;2.5699,-.2063,-.0909;.1965,1.0133,2.0987;.3209,.0436,2.0119;-1.6811,-1.4697,-.3042;-1.9153,-.5518,-.0844;.8984,1.3862,1.5541;-1.0193,-1.6984,.3692;2.2857,-1.0792,-.3809;1.6099,-.8989,-1.08;.3035,-.5845,-2.1416;-.4158,-.9577,-1.5964;.195,.3827,-2.0342;.4957,-1.643,1.5397;1.213,-1.5254,.8695;.8246,-2.2836,2.1779;-1.8444,1.2939,.358;-1.1587,1.2362,1.0658;-2.5569,1.8291,.7211; 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 395.3230294978 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 3.260e-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:-.0976,2.1181,-1.6027;-.7834,1.9322,-.9294;.6881,2.3207,-1.0851;2.5699,-.2063,-.0909;.1965,1.0133,2.0987;.3209,.0436,2.0119;-1.6811,-1.4697,-.3042;-1.9153,-.5518,-.0844;.8984,1.3862,1.5541;-1.0193,-1.6984,.3692;2.2857,-1.0792,-.3809;1.6099,-.8989,-1.08;.3035,-.5845,-2.1416;-.4158,-.9577,-1.5964;.195,.3827,-2.0342;.4957,-1.643,1.5397;1.213,-1.5254,.8695;.8246,-2.2836,2.1779;-1.8444,1.2939,.358;-1.1587,1.2362,1.0658;-2.5569,1.8291,.7211; 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 1526 GEPOL Volume 822.3781 GEPOL Surface-area 663.8733 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.2s -534.01069318 395.32302950 -929.33372268 -1522.74191664 593.40819396 -0.07611256 -1064.67224399 530.66155081 2.00631126 34.999999913927 34.999999913927 69.999999827855 -35.076521466550 -3.126272854691 -38.202794321241 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 -530.2983 -530.2873 -530.1725 -530.0755 -530.0602 -529.8607 -529.8067 -30.5668 -30.3159 -30.1760 -29.8907 -29.8422 -29.7664 -29.4019 -16.2452 -16.1976 -15.8811 -15.8171 -15.7671 -15.5905 -15.5542 -13.2782 -12.6981 -12.6033 -12.4065 -12.1392 -12.0365 -11.5348 -10.1755 -10.1430 -10.0682 -9.9859 -9.9439 -9.8248 -9.7009 2.5097 4.2104 4.3025 5.2666 5.6127 6.2350 7.3432 8.0123 8.1185 8.8216 9.0676 9.2229 9.2727 9.9383 22.4984 22.6205 22.6920 23.6332 23.8232 24.3752 24.8197 25.1064 25.2790 25.6035 26.3253 26.5098 26.5658 27.1395 27.7202 28.2240 28.2885 28.9119 29.6008 29.9849 30.1433 30.5387 31.0790 31.6254 32.2506 32.8634 32.9063 33.4166 34.1857 34.7673 35.3454 36.0121 38.0687 39.3753 39.9588 45.3644 48.0296 48.0517 48.1955 48.2377 48.2510 48.4510 48.4969 48.5607 48.6157 48.7684 48.8148 48.8488 48.9792 49.0294 49.1841 49.3163 49.4235 49.6439 50.1720 51.0787 51.8578 53.0445 53.4689 53.8214 53.9109 54.7725 56.0316 67.7485 68.0950 68.3788 68.6100 69.7703 69.9193 70.2635 73.8894 74.0963 74.3329 74.4175 74.7556 74.9804 75.1771 685.6561 691.0509 691.6631 693.3684 694.7809 695.2063 696.3807 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 -0.910959 0.458737 0.457646 0.457695 -0.909912 0.463204 -0.933863 0.448912 0.459932 0.448925 -0.916788 0.458615 -0.943158 0.441303 0.447396 -0.901654 0.467446 0.469421 -0.899808 0.467677 0.469234 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 O H H H O H O H H H O H O H H O H H O H H 8.9110 0.5413 0.5424 0.5423 8.9099 0.5368 8.9339 0.5511 0.5401 0.5511 8.9168 0.5414 8.9432 0.5587 0.5526 8.9017 0.5326 0.5306 8.8998 0.5323 0.5308 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 -0.9110 0.4587 0.4576 0.4577 -0.9099 0.4632 -0.9339 0.4489 0.4599 0.4489 -0.9168 0.4586 -0.9432 0.4413 0.4474 -0.9017 0.4674 0.4694 -0.8998 0.4677 0.4692 1.6288 0.8143 0.7756 0.7758 1.6362 0.8107 1.6015 0.8189 0.7744 0.8177 1.6255 0.8186 1.5966 0.8322 0.8272 1.6814 0.8062 0.7655 1.6837 0.8053 0.7655 1.6288 0.8143 0.7756 0.7758 1.6362 0.8107 1.6015 0.8189 0.7744 0.8177 1.6255 0.8186 1.5966 0.8322 0.8272 1.6814 0.8062 0.7655 1.6837 0.8053 0.7655 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.6756 0.7750 0.1463 0.1369 0.7740 0.6653 0.7709 0.1660 0.1446 0.7082 0.7122 0.1406 0.1109 0.1059 0.6450 0.1713 0.1743 0.6921 0.6815 0.6305 0.7625 0.6348 0.7631 0 1 0 2 0 14 1 18 3 10 4 5 4 8 4 19 5 15 6 7 6 9 6 13 7 18 9 15 10 11 10 16 11 12 12 13 12 14 15 16 15 17 18 19 18 20 -0.007777971 -533.958938541843 0.96042 0.02470 0.98513 1.42411 0.14181 1.56592 2.27671 0.32509 2.60181 3.19249 8.11465 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:-.0976,2.1181,-1.6027;-.7834,1.9322,-.9294;.6881,2.3207,-1.0851;2.5699,-.2063,-.0909;.1965,1.0133,2.0987;.3209,.0436,2.0119;-1.6811,-1.4697,-.3042;-1.9153,-.5518,-.0844;.8984,1.3862,1.5541;-1.0193,-1.6984,.3692;2.2857,-1.0792,-.3809;1.6099,-.8989,-1.08;.3035,-.5845,-2.1416;-.4158,-.9577,-1.5964;.195,.3827,-2.0342;.4957,-1.643,1.5397;1.213,-1.5254,.8695;.8246,-2.2836,2.1779;-1.8444,1.2939,.358;-1.1587,1.2362,1.0658;-2.5569,1.8291,.7211; 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 395.3230294978 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 3.260e-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:-.0976,2.1181,-1.6027;-.7834,1.9322,-.9294;.6881,2.3207,-1.0851;2.5699,-.2063,-.0909;.1965,1.0133,2.0987;.3209,.0436,2.0119;-1.6811,-1.4697,-.3042;-1.9153,-.5518,-.0844;.8984,1.3862,1.5541;-1.0193,-1.6984,.3692;2.2857,-1.0792,-.3809;1.6099,-.8989,-1.08;.3035,-.5845,-2.1416;-.4158,-.9577,-1.5964;.195,.3827,-2.0342;.4957,-1.643,1.5397;1.213,-1.5254,.8695;.8246,-2.2836,2.1779;-1.8444,1.2939,.358;-1.1587,1.2362,1.0658;-2.5569,1.8291,.7211; 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 1526 GEPOL Volume 822.3781 GEPOL Surface-area 663.8733 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.2s -534.01069376 395.32302950 -929.33372326 -1522.74189606 593.40817280 -0.07611272 -1064.67225221 530.66155845 2.00631125 34.999999914184 34.999999914184 69.999999828369 -35.076521998312 -3.126272825691 -38.202794824003 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 -530.2992 -530.2874 -530.1731 -530.0756 -530.0599 -529.8605 -529.8060 -30.5670 -30.3161 -30.1760 -29.8907 -29.8423 -29.7664 -29.4018 -16.2454 -16.1978 -15.8813 -15.8171 -15.7672 -15.5905 -15.5539 -13.2784 -12.6982 -12.6031 -12.4068 -12.1392 -12.0365 -11.5349 -10.1756 -10.1433 -10.0684 -9.9860 -9.9438 -9.8247 -9.7008 2.5096 4.2104 4.3024 5.2666 5.6125 6.2349 7.3431 8.0121 8.1185 8.8216 9.0677 9.2228 9.2728 9.9383 22.4983 22.6205 22.6920 23.6332 23.8230 24.3750 24.8196 25.1064 25.2788 25.6036 26.3253 26.5099 26.5656 27.1394 27.7201 28.2240 28.2885 28.9118 29.6008 29.9848 30.1431 30.5386 31.0791 31.6254 32.2507 32.8633 32.9062 33.4165 34.1857 34.7672 35.3454 36.0119 38.0687 39.3754 39.9588 45.3643 48.0295 48.0517 48.1955 48.2377 48.2509 48.4510 48.4969 48.5604 48.6155 48.7684 48.8148 48.8488 48.9793 49.0294 49.1840 49.3164 49.4236 49.6440 50.1720 51.0786 51.8577 53.0445 53.4688 53.8213 53.9110 54.7723 56.0316 67.7484 68.0949 68.3788 68.6100 69.7703 69.9191 70.2636 73.8894 74.0963 74.3328 74.4174 74.7551 74.9806 75.1772 685.6560 691.0508 691.6630 693.3685 694.7808 695.2060 696.3809 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 -0.910963 0.458738 0.457643 0.457687 -0.909917 0.463190 -0.933861 0.448913 0.459944 0.448925 -0.916781 0.458625 -0.943153 0.441294 0.447392 -0.901659 0.467453 0.469425 -0.899811 0.467679 0.469239 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 O H H H O H O H H H O H O H H O H H O H H 8.9110 0.5413 0.5424 0.5423 8.9099 0.5368 8.9339 0.5511 0.5401 0.5511 8.9168 0.5414 8.9432 0.5587 0.5526 8.9017 0.5325 0.5306 8.8998 0.5323 0.5308 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 -0.9110 0.4587 0.4576 0.4577 -0.9099 0.4632 -0.9339 0.4489 0.4599 0.4489 -0.9168 0.4586 -0.9432 0.4413 0.4474 -0.9017 0.4675 0.4694 -0.8998 0.4677 0.4692 1.6288 0.8143 0.7756 0.7758 1.6362 0.8107 1.6015 0.8189 0.7744 0.8177 1.6255 0.8186 1.5966 0.8322 0.8272 1.6814 0.8062 0.7655 1.6837 0.8053 0.7655 1.6288 0.8143 0.7756 0.7758 1.6362 0.8107 1.6015 0.8189 0.7744 0.8177 1.6255 0.8186 1.5966 0.8322 0.8272 1.6814 0.8062 0.7655 1.6837 0.8053 0.7655 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.6756 0.7750 0.1463 0.1369 0.7740 0.6653 0.7709 0.1660 0.1446 0.7082 0.7122 0.1406 0.1109 0.1059 0.6450 0.1713 0.1743 0.6921 0.6815 0.6305 0.7625 0.6348 0.7631 0 1 0 2 0 14 1 18 3 10 4 5 4 8 4 19 5 15 6 7 6 9 6 13 7 18 9 15 10 11 10 16 11 12 12 13 12 14 15 16 15 17 18 19 18 20 -0.007777971 -533.958939126663 0.96042 0.02468 0.98510 1.42411 0.14179 1.56589 2.27671 0.32501 2.60172 3.19240 8.11444