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:.9346,-.9616,-2.6496;.0423,-.9258,-2.2483;.8739,-.3847,-3.4166;1.0568,1.286,-.5224;-.8942,-1.3053,1.2442;.0944,-1.2543,1.3062;-.6214,1.9771,-.3203;-.8223,1.8137,.622;-1.145,-2.1456,1.6402;-1.0539,1.2388,-.7756;1.8858,.7872,-.6748;1.6551,.1723,-1.3996;-1.4541,-.6377,-1.3284;-2.2955,-1.0037,-1.6172;-1.3094,-.9773,-.4177;1.7397,-.9214,1.3972;1.7917,-.3739,2.1871;1.8465,-.2841,.6472;-1.2807,1.2397,2.3068;-1.2237,.2993,2.052;-2.2244,1.4253,2.3219; Method DFT(GTOs) Exchange PBE PBE kappa parameter XKappa 1.024500 XMuePBE 0.123457 Correlation PBE PBE beta parameter CBetaPBE 0.030000 LDAOpt PW91-LDA PostSCFGGA off Hybrid DFT is turned on ScalHFX 0.420000 ScalDFX 0.580000 ScalDFC 1.000000 ScalLDAC 1.000000 Perturbative correction 0.000000 Density functional embedding theory OFF RI-approximation to the Coulomb term is turned on functions 497 RIJ-ON(X) (HFX calculated with O(N)) on functions 497 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 70 Dim 133 ENuc 392.5644410750 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 3.215e-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:.9346,-.9616,-2.6496;.0423,-.9258,-2.2483;.8739,-.3847,-3.4166;1.0568,1.286,-.5224;-.8942,-1.3053,1.2442;.0944,-1.2543,1.3062;-.6214,1.9771,-.3203;-.8223,1.8137,.622;-1.145,-2.1456,1.6402;-1.0539,1.2388,-.7756;1.8858,.7872,-.6748;1.6551,.1723,-1.3996;-1.4541,-.6377,-1.3284;-2.2955,-1.0037,-1.6172;-1.3094,-.9773,-.4177;1.7397,-.9214,1.3972;1.7917,-.3739,2.1871;1.8465,-.2841,.6472;-1.2807,1.2397,2.3068;-1.2237,.2993,2.052;-2.2244,1.4253,2.3219; 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 1525 GEPOL Volume 818.7901 GEPOL Surface-area 660.7872 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.2s -534.00942856 392.56444108 -926.57386963 -1518.09076652 591.51689689 -0.06625120 -1064.67878932 530.66936077 2.00629407 34.999992087146 34.999992087146 69.999984174291 -35.078158430618 -3.126177849758 -38.204336280376 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 -530.3606 -530.2881 -530.0903 -530.0622 -530.0217 -529.8565 -529.7852 -30.5777 -30.2222 -30.1132 -30.0804 -29.8385 -29.6455 -29.4063 -16.3927 -16.1327 -15.8410 -15.8085 -15.7449 -15.5979 -15.5410 -13.2063 -12.8879 -12.5256 -12.2649 -12.1474 -12.0333 -11.4885 -10.2772 -10.1409 -9.9958 -9.9603 -9.9016 -9.8127 -9.7099 2.9078 4.2008 4.7368 4.9065 5.3087 5.9242 7.1187 7.8213 8.1448 8.7424 8.8985 9.3746 9.5207 9.8507 22.3082 22.4416 23.1472 23.3796 23.8481 24.4805 24.8140 25.0973 25.7843 25.8425 26.3299 26.4454 26.9239 27.4804 27.5566 27.9221 28.3876 28.8559 29.0581 29.8038 30.7194 30.8469 31.2195 31.6581 32.0723 32.1077 32.9236 33.0121 33.7829 34.4099 34.5252 36.6066 37.2884 38.1053 39.6884 46.9697 47.8123 47.9343 48.1749 48.2309 48.3852 48.4145 48.4745 48.5738 48.6706 48.7509 48.8309 48.8674 48.9415 49.0314 49.1297 49.4096 49.4419 49.5681 50.8050 51.0891 51.2120 51.9468 53.5422 54.0206 54.1341 55.2774 55.8470 67.7919 68.2614 68.6282 68.9401 69.5443 70.2426 70.5700 73.4552 73.5714 74.1490 74.4462 75.0094 75.1711 75.6569 687.1220 688.9824 691.2445 693.9304 694.8333 695.2032 696.4756 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 -0.913490 0.459273 0.457218 0.444561 -0.899510 0.473221 -0.933089 0.446191 0.471392 0.444524 -0.945446 0.446075 -0.899791 0.468546 0.472077 -0.917498 0.458668 0.459967 -0.909577 0.457721 0.458969 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 O H H H O H O H H H O H O H H O H H O H H 8.9135 0.5407 0.5428 0.5554 8.8995 0.5268 8.9331 0.5538 0.5286 0.5555 8.9454 0.5539 8.8998 0.5315 0.5279 8.9175 0.5413 0.5400 8.9096 0.5423 0.5410 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 -0.9135 0.4593 0.4572 0.4446 -0.8995 0.4732 -0.9331 0.4462 0.4714 0.4445 -0.9454 0.4461 -0.8998 0.4685 0.4721 -0.9175 0.4587 0.4600 -0.9096 0.4577 0.4590 1.6237 0.8130 0.7752 0.8307 1.6896 0.7999 1.6020 0.8279 0.7634 0.8191 1.5952 0.8271 1.6780 0.7660 0.7982 1.6261 0.7741 0.8174 1.6275 0.8127 0.7741 1.6237 0.8130 0.7752 0.8307 1.6896 0.7999 1.6020 0.8279 0.7634 0.8191 1.5952 0.8271 1.6780 0.7660 0.7982 1.6261 0.7741 0.8174 1.6275 0.8127 0.7741 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.6762 0.7769 0.1432 0.1349 0.1479 0.6825 0.6200 0.7611 0.1433 0.1261 0.1779 0.6884 0.7228 0.1414 0.6857 0.1777 0.7639 0.6502 0.7741 0.6403 0.6837 0.7755 0 1 0 2 0 11 1 12 3 6 3 10 4 5 4 8 4 14 4 19 5 15 6 7 6 9 7 18 10 11 10 17 12 13 12 14 15 16 15 17 18 19 18 20 -0.007535889 -533.958081362977 -2.77427 -0.27336 -3.04763 -1.22344 -0.30335 -1.52679 0.35711 0.11870 0.47581 3.44173 8.74819 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:.9359,-.9612,-2.6462;.0424,-.9261,-2.2478;.8746,-.3892,-3.4174;1.0561,1.2892,-.5248;-.8944,-1.3029,1.2453;.0947,-1.2538,1.3043;-.6232,1.979,-.321;-.8229,1.8132,.6213;-1.1468,-2.1419,1.6437;-1.0526,1.2382,-.7754;1.8849,.7885,-.6718;1.6571,.1799,-1.403;-1.4537,-.6386,-1.3288;-2.295,-1.0043,-1.6181;-1.312,-.9767,-.4172;1.7396,-.9257,1.3941;1.7997,-.3839,2.1877;1.8421,-.2837,.6479;-1.2834,1.2424,2.3063;-1.2183,.3005,2.0572;-2.2287,1.4213,2.3179; Method DFT(GTOs) Exchange PBE PBE kappa parameter XKappa 1.024500 XMuePBE 0.123457 Correlation PBE PBE beta parameter CBetaPBE 0.030000 LDAOpt PW91-LDA PostSCFGGA off Hybrid DFT is turned on ScalHFX 0.420000 ScalDFX 0.580000 ScalDFC 1.000000 ScalLDAC 1.000000 Perturbative correction 0.000000 Density functional embedding theory OFF RI-approximation to the Coulomb term is turned on functions 497 RIJ-ON(X) (HFX calculated with O(N)) on functions 497 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 70 Dim 133 ENuc 392.5419017966 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 3.209e-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 0.017 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:.9359,-.9612,-2.6462;.0424,-.9261,-2.2478;.8746,-.3892,-3.4174;1.0561,1.2892,-.5248;-.8944,-1.3029,1.2453;.0947,-1.2538,1.3043;-.6232,1.979,-.321;-.8229,1.8132,.6213;-1.1468,-2.1419,1.6437;-1.0526,1.2382,-.7754;1.8849,.7885,-.6718;1.6571,.1799,-1.403;-1.4537,-.6386,-1.3288;-2.295,-1.0043,-1.6181;-1.312,-.9767,-.4172;1.7396,-.9257,1.3941;1.7997,-.3839,2.1877;1.8421,-.2837,.6479;-1.2834,1.2424,2.3063;-1.2183,.3005,2.0572;-2.2287,1.4213,2.3179; 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 818.8829 GEPOL Surface-area 660.8772 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.2s -534.00940527 392.54190180 -926.55130707 -1518.05489449 591.50358742 -0.06627639 -1064.67456552 530.66516025 2.00630199 34.999991832180 34.999991832180 69.999983664360 -35.077751586092 -3.126161481896 -38.203913067988 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 -530.3556 -530.2898 -530.0879 -530.0565 -530.0198 -529.8564 -529.7863 -30.5748 -30.2212 -30.1098 -30.0773 -29.8359 -29.6424 -29.4061 -16.3898 -16.1282 -15.8417 -15.8048 -15.7404 -15.5921 -15.5322 -13.2046 -12.8929 -12.5254 -12.2694 -12.1433 -12.0306 -11.4865 -10.2756 -10.1408 -9.9919 -9.9577 -9.8993 -9.8159 -9.7091 2.9083 4.2007 4.7351 4.9050 5.3065 5.9196 7.1221 7.8221 8.1378 8.7434 8.8993 9.3755 9.5144 9.8636 22.3012 22.4415 23.1494 23.3814 23.8449 24.4775 24.8127 25.1002 25.7902 25.8331 26.3258 26.4339 26.9298 27.4785 27.5582 27.9374 28.3869 28.8558 29.0618 29.7959 30.7146 30.8428 31.2142 31.6599 32.0739 32.1257 32.9116 33.0206 33.7822 34.4170 34.5149 36.6151 37.2645 38.1156 39.6658 46.9685 47.8156 47.9343 48.1797 48.2276 48.3884 48.4111 48.4722 48.5717 48.6702 48.7521 48.8316 48.8685 48.9420 49.0330 49.1381 49.4135 49.4429 49.5645 50.8124 51.0987 51.2178 51.9408 53.5433 54.0224 54.1313 55.2823 55.8434 67.7791 68.2497 68.6282 68.9574 69.5400 70.2371 70.5593 73.4455 73.5587 74.1224 74.4673 75.0128 75.1764 75.6749 687.1279 688.9838 691.2348 693.9345 694.8563 695.1942 696.4822 -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 -0.913515 0.459258 0.457204 0.444521 -0.899612 0.473307 -0.933084 0.446115 0.471311 0.444401 -0.945211 0.446106 -0.899710 0.468563 0.472032 -0.917573 0.458659 0.460103 -0.909502 0.457658 0.458969 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 O H H H O H O H H H O H O H H O H H O H H 8.9135 0.5407 0.5428 0.5555 8.8996 0.5267 8.9331 0.5539 0.5287 0.5556 8.9452 0.5539 8.8997 0.5314 0.5280 8.9176 0.5413 0.5399 8.9095 0.5423 0.5410 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 -0.9135 0.4593 0.4572 0.4445 -0.8996 0.4733 -0.9331 0.4461 0.4713 0.4444 -0.9452 0.4461 -0.8997 0.4686 0.4720 -0.9176 0.4587 0.4601 -0.9095 0.4577 0.4590 1.6237 0.8130 0.7752 0.8306 1.6895 0.7998 1.6020 0.8280 0.7635 0.8192 1.5956 0.8270 1.6780 0.7660 0.7983 1.6259 0.7741 0.8173 1.6277 0.8128 0.7741 1.6237 0.8130 0.7752 0.8306 1.6895 0.7998 1.6020 0.8280 0.7635 0.8192 1.5956 0.8270 1.6780 0.7660 0.7983 1.6259 0.7741 0.8173 1.6277 0.8128 0.7741 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.6762 0.7770 0.1431 0.1349 0.1479 0.6827 0.6197 0.7612 0.1432 0.1262 0.1781 0.6884 0.7229 0.1415 0.6859 0.1778 0.7639 0.6503 0.7741 0.6400 0.6836 0.7755 0 1 0 2 0 11 1 12 3 6 3 10 4 5 4 8 4 14 4 19 5 15 6 7 6 9 7 18 10 11 10 17 12 13 12 14 15 16 15 17 18 19 18 20 -0.007533448 -533.958062508034 -2.76437 -0.27122 -3.03560 -1.23230 -0.30386 -1.53616 0.34993 0.11827 0.46820 3.43422 8.72909 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:.9366,-.9609,-2.6462;.0437,-.9261,-2.2464;.874,-.3883,-3.4169;1.0559,1.2887,-.5218;-.8937,-1.3023,1.2456;.0953,-1.2531,1.3067;-.6234,1.9789,-.3214;-.8261,1.8143,.6205;-1.1472,-2.1404,1.6454;-1.0545,1.2391,-.7759;1.8859,.7909,-.6719;1.6555,.1786,-1.3993;-1.4536,-.6383,-1.3289;-2.2947,-1.0051,-1.6178;-1.3107,-.9776,-.4179;1.7403,-.9276,1.3919;1.8022,-.3858,2.1852;1.8442,-.2865,.645;-1.2835,1.2416,2.3064;-1.2219,.3005,2.0535;-2.2282,1.4237,2.3182; Method DFT(GTOs) Exchange PBE PBE kappa parameter XKappa 1.024500 XMuePBE 0.123457 Correlation PBE PBE beta parameter CBetaPBE 0.030000 LDAOpt PW91-LDA PostSCFGGA off Hybrid DFT is turned on ScalHFX 0.420000 ScalDFX 0.580000 ScalDFC 1.000000 ScalLDAC 1.000000 Perturbative correction 0.000000 Density functional embedding theory OFF RI-approximation to the Coulomb term is turned on functions 497 RIJ-ON(X) (HFX calculated with O(N)) on functions 497 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 70 Dim 133 ENuc 392.5258471613 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 3.208e-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:.9366,-.9609,-2.6462;.0437,-.9261,-2.2464;.874,-.3883,-3.4169;1.0559,1.2887,-.5218;-.8937,-1.3023,1.2456;.0953,-1.2531,1.3067;-.6234,1.9789,-.3214;-.8261,1.8143,.6205;-1.1472,-2.1404,1.6454;-1.0545,1.2391,-.7759;1.8859,.7909,-.6719;1.6555,.1786,-1.3993;-1.4536,-.6383,-1.3289;-2.2947,-1.0051,-1.6178;-1.3107,-.9776,-.4179;1.7403,-.9276,1.3919;1.8022,-.3858,2.1852;1.8442,-.2865,.645;-1.2835,1.2416,2.3064;-1.2219,.3005,2.0535;-2.2282,1.4237,2.3182; 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 1524 GEPOL Volume 818.8038 GEPOL Surface-area 660.7936 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.2s -534.00939773 392.52584716 -926.53524489 -1518.01999843 591.48475353 -0.06635474 -1064.67508487 530.66568714 2.00630097 34.999992816311 34.999992816311 69.999985632622 -35.077746401589 -3.126149463556 -38.203895865145 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 -530.3572 -530.2902 -530.0861 -530.0633 -530.0224 -529.8597 -529.7839 -30.5754 -30.2222 -30.1113 -30.0772 -29.8370 -29.6431 -29.4072 -16.3893 -16.1284 -15.8444 -15.8042 -15.7418 -15.5892 -15.5298 -13.2050 -12.8933 -12.5251 -12.2699 -12.1481 -12.0311 -11.4889 -10.2749 -10.1414 -9.9953 -9.9577 -9.9013 -9.8144 -9.7112 2.9078 4.2017 4.7332 4.9030 5.3062 5.9209 7.1183 7.8213 8.1403 8.7474 8.8969 9.3736 9.5139 9.8590 22.3035 22.4380 23.1494 23.3812 23.8421 24.4766 24.8129 25.0978 25.7912 25.8321 26.3344 26.4373 26.9312 27.4827 27.5591 27.9332 28.3862 28.8562 29.0628 29.7989 30.7249 30.8377 31.2147 31.6539 32.0713 32.1169 32.9175 33.0126 33.7774 34.4082 34.5207 36.6123 37.2856 38.1079 39.6862 46.9744 47.8164 47.9356 48.1790 48.2266 48.3869 48.4085 48.4710 48.5743 48.6716 48.7528 48.8314 48.8685 48.9419 49.0310 49.1327 49.4152 49.4436 49.5657 50.8077 51.0887 51.2080 51.9426 53.5404 54.0143 54.1343 55.2784 55.8500 67.7921 68.2592 68.6253 68.9511 69.5362 70.2339 70.5650 73.4418 73.5714 74.1224 74.4549 75.0079 75.1513 75.6796 687.1259 688.9814 691.2432 693.9318 694.8463 695.2063 696.4819 -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 -0.913538 0.459272 0.457209 0.444490 -0.899661 0.473371 -0.933023 0.446110 0.471313 0.444414 -0.945244 0.446074 -0.899651 0.468566 0.472022 -0.917478 0.458741 0.460058 -0.909659 0.457705 0.458909 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 O H H H O H O H H H O H O H H O H H O H H 8.9135 0.5407 0.5428 0.5555 8.8997 0.5266 8.9330 0.5539 0.5287 0.5556 8.9452 0.5539 8.8997 0.5314 0.5280 8.9175 0.5413 0.5399 8.9097 0.5423 0.5411 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 -0.9135 0.4593 0.4572 0.4445 -0.8997 0.4734 -0.9330 0.4461 0.4713 0.4444 -0.9452 0.4461 -0.8997 0.4686 0.4720 -0.9175 0.4587 0.4601 -0.9097 0.4577 0.4589 1.6236 0.8130 0.7752 0.8307 1.6895 0.7997 1.6021 0.8280 0.7635 0.8191 1.5956 0.8270 1.6781 0.7660 0.7982 1.6261 0.7740 0.8173 1.6275 0.8128 0.7741 1.6236 0.8130 0.7752 0.8307 1.6895 0.7997 1.6021 0.8280 0.7635 0.8191 1.5956 0.8270 1.6781 0.7660 0.7982 1.6261 0.7740 0.8173 1.6275 0.8128 0.7741 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.6762 0.7770 0.1430 0.1349 0.1479 0.6828 0.6195 0.7611 0.1431 0.1265 0.1781 0.6884 0.7230 0.1415 0.6859 0.1777 0.7639 0.6505 0.7741 0.6401 0.6834 0.7756 0 1 0 2 0 11 1 12 3 6 3 10 4 5 4 8 4 14 4 19 5 15 6 7 6 9 7 18 10 11 10 17 12 13 12 14 15 16 15 17 18 19 18 20 -0.007533181 -533.958056526102 -2.77168 -0.27070 -3.04238 -1.23389 -0.30421 -1.53810 0.35604 0.11838 0.47442 3.44193 8.74870 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:.9374,-.9604,-2.6452;.0443,-.9254,-2.2455;.8749,-.3888,-3.4163;1.0551,1.2904,-.5216;-.8933,-1.3005,1.248;.0961,-1.2533,1.3057;-.6258,1.9801,-.3227;-.8252,1.8144,.6197;-1.1471,-2.1387,1.6469;-1.0558,1.239,-.7762;1.885,.792,-.6703;1.6555,.18,-1.3983;-1.4533,-.639,-1.3285;-2.2947,-1.0053,-1.6171;-1.3112,-.9767,-.4168;1.7414,-.931,1.3897;1.803,-.3906,2.1838;1.8457,-.2887,.6437;-1.2851,1.2432,2.3046;-1.2205,.3017,2.0544;-2.2304,1.4219,2.3161; Method DFT(GTOs) Exchange PBE PBE kappa parameter XKappa 1.024500 XMuePBE 0.123457 Correlation PBE PBE beta parameter CBetaPBE 0.030000 LDAOpt PW91-LDA PostSCFGGA off Hybrid DFT is turned on ScalHFX 0.420000 ScalDFX 0.580000 ScalDFC 1.000000 ScalLDAC 1.000000 Perturbative correction 0.000000 Density functional embedding theory OFF RI-approximation to the Coulomb term is turned on functions 497 RIJ-ON(X) (HFX calculated with O(N)) on functions 497 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 70 Dim 133 ENuc 392.5156991922 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 3.209e-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 0.019 sec Total time needed 0.024 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:.9374,-.9604,-2.6452;.0443,-.9254,-2.2455;.8749,-.3888,-3.4163;1.0551,1.2904,-.5216;-.8933,-1.3005,1.248;.0961,-1.2533,1.3057;-.6258,1.9801,-.3227;-.8252,1.8144,.6197;-1.1471,-2.1387,1.6469;-1.0558,1.239,-.7762;1.885,.792,-.6703;1.6555,.18,-1.3983;-1.4533,-.639,-1.3285;-2.2947,-1.0053,-1.6171;-1.3112,-.9767,-.4168;1.7414,-.931,1.3897;1.803,-.3906,2.1838;1.8457,-.2887,.6437;-1.2851,1.2432,2.3046;-1.2205,.3017,2.0544;-2.2304,1.4219,2.3161; 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 1521 GEPOL Volume 818.8375 GEPOL Surface-area 660.8417 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.2s -534.00941671 392.51569919 -926.52511590 -1517.99718296 591.47206706 -0.06632929 -1064.67607083 530.66665412 2.00629918 34.999992864297 34.999992864297 69.999985728594 -35.077796072684 -3.126153341305 -38.203949413989 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 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8.1416 8.7483 8.8999 9.3690 9.5100 9.8592 22.3049 22.4390 23.1500 23.3829 23.8406 24.4749 24.8145 25.0964 25.7935 25.8280 26.3319 26.4393 26.9311 27.4823 27.5570 27.9393 28.3846 28.8546 29.0609 29.7963 30.7263 30.8365 31.2190 31.6488 32.0717 32.1183 32.9185 33.0146 33.7747 34.4094 34.5184 36.6164 37.2886 38.1153 39.6810 46.9751 47.8169 47.9352 48.1792 48.2255 48.3867 48.4079 48.4696 48.5768 48.6705 48.7510 48.8309 48.8687 48.9414 49.0316 49.1327 49.4125 49.4424 49.5656 50.8060 51.0874 51.2072 51.9447 53.5393 54.0133 54.1320 55.2766 55.8542 67.7901 68.2618 68.6350 68.9552 69.5289 70.2274 70.5611 73.4355 73.5782 74.1382 74.4609 75.0083 75.1355 75.6740 687.1255 688.9809 691.2472 693.9297 694.8513 695.2021 696.4731 -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 -0.913537 0.459290 0.457173 0.444479 -0.899680 0.473369 -0.933067 0.446077 0.471293 0.444374 -0.945161 0.446077 -0.899571 0.468593 0.472004 -0.917430 0.458744 0.460078 -0.909732 0.457711 0.458917 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 O H H H O H O H H H O H O H H O H H O H H 8.9135 0.5407 0.5428 0.5555 8.8997 0.5266 8.9331 0.5539 0.5287 0.5556 8.9452 0.5539 8.8996 0.5314 0.5280 8.9174 0.5413 0.5399 8.9097 0.5423 0.5411 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 -0.9135 0.4593 0.4572 0.4445 -0.8997 0.4734 -0.9331 0.4461 0.4713 0.4444 -0.9452 0.4461 -0.8996 0.4686 0.4720 -0.9174 0.4587 0.4601 -0.9097 0.4577 0.4589 1.6236 0.8130 0.7752 0.8307 1.6895 0.7997 1.6020 0.8280 0.7635 0.8192 1.5957 0.8270 1.6783 0.7660 0.7982 1.6262 0.7740 0.8173 1.6274 0.8128 0.7741 1.6236 0.8130 0.7752 0.8307 1.6895 0.7997 1.6020 0.8280 0.7635 0.8192 1.5957 0.8270 1.6783 0.7660 0.7982 1.6262 0.7740 0.8173 1.6274 0.8128 0.7741 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.6762 0.7770 0.1430 0.1349 0.1478 0.6829 0.6194 0.7612 0.1430 0.1266 0.1783 0.6884 0.7230 0.1416 0.6859 0.1777 0.7639 0.6506 0.7741 0.6401 0.6832 0.7756 0 1 0 2 0 11 1 12 3 6 3 10 4 5 4 8 4 14 4 19 5 15 6 7 6 9 7 18 10 11 10 17 12 13 12 14 15 16 15 17 18 19 18 20 -0.007532830 -533.958076378645 -2.76575 -0.26962 -3.03538 -1.23911 -0.30467 -1.54378 0.35588 0.11789 0.47378 3.43820 8.73921 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:.9374,-.9604,-2.6452;.0443,-.9254,-2.2455;.8749,-.3888,-3.4163;1.0551,1.2904,-.5216;-.8933,-1.3005,1.248;.0961,-1.2533,1.3057;-.6258,1.9801,-.3227;-.8252,1.8144,.6197;-1.1471,-2.1387,1.6469;-1.0558,1.239,-.7762;1.885,.792,-.6703;1.6555,.18,-1.3983;-1.4533,-.639,-1.3285;-2.2947,-1.0053,-1.6171;-1.3112,-.9767,-.4168;1.7414,-.931,1.3897;1.803,-.3906,2.1838;1.8457,-.2887,.6437;-1.2851,1.2432,2.3046;-1.2205,.3017,2.0544;-2.2304,1.4219,2.3161; Method DFT(GTOs) Exchange PBE PBE kappa parameter XKappa 1.024500 XMuePBE 0.123457 Correlation PBE PBE beta parameter CBetaPBE 0.030000 LDAOpt PW91-LDA PostSCFGGA off Hybrid DFT is turned on ScalHFX 0.420000 ScalDFX 0.580000 ScalDFC 1.000000 ScalLDAC 1.000000 Perturbative correction 0.000000 Density functional embedding theory OFF RI-approximation to the Coulomb term is turned on functions 497 RIJ-ON(X) (HFX calculated with O(N)) on functions 497 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 70 Dim 133 ENuc 392.5156991922 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 3.209e-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:.9374,-.9604,-2.6452;.0443,-.9254,-2.2455;.8749,-.3888,-3.4163;1.0551,1.2904,-.5216;-.8933,-1.3005,1.248;.0961,-1.2533,1.3057;-.6258,1.9801,-.3227;-.8252,1.8144,.6197;-1.1471,-2.1387,1.6469;-1.0558,1.239,-.7762;1.885,.792,-.6703;1.6555,.18,-1.3983;-1.4533,-.639,-1.3285;-2.2947,-1.0053,-1.6171;-1.3112,-.9767,-.4168;1.7414,-.931,1.3897;1.803,-.3906,2.1838;1.8457,-.2887,.6437;-1.2851,1.2432,2.3046;-1.2205,.3017,2.0544;-2.2304,1.4219,2.3161; 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 1521 GEPOL Volume 818.8375 GEPOL Surface-area 660.8417 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.2s -534.00939876 392.51569919 -926.52509796 -1517.99697996 591.47188200 -0.06632963 -1064.67577980 530.66638103 2.00629966 34.999992861955 34.999992861955 69.999985723910 -35.077837526788 -3.126155360209 -38.203992886997 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 -530.3560 -530.2916 -530.0823 -530.0626 -530.0213 -529.8592 -529.7860 -30.5755 -30.2229 -30.1116 -30.0766 -29.8371 -29.6427 -29.4082 -16.3890 -16.1277 -15.8456 -15.8047 -15.7422 -15.5868 -15.5310 -13.2048 -12.8938 -12.5274 -12.2717 -12.1466 -12.0295 -11.4892 -10.2746 -10.1423 -9.9953 -9.9566 -9.9010 -9.8138 -9.7113 2.9079 4.2031 4.7333 4.9048 5.3076 5.9202 7.1188 7.8214 8.1419 8.7487 8.8999 9.3692 9.5103 9.8590 22.3048 22.4393 23.1501 23.3831 23.8407 24.4750 24.8145 25.0964 25.7935 25.8288 26.3316 26.4400 26.9310 27.4823 27.5574 27.9399 28.3846 28.8546 29.0615 29.7962 30.7268 30.8367 31.2193 31.6492 32.0721 32.1183 32.9193 33.0145 33.7745 34.4099 34.5187 36.6165 37.2886 38.1152 39.6817 46.9752 47.8180 47.9353 48.1788 48.2261 48.3865 48.4077 48.4699 48.5766 48.6713 48.7515 48.8311 48.8693 48.9409 49.0311 49.1336 49.4133 49.4429 49.5656 50.8059 51.0877 51.2074 51.9449 53.5394 54.0129 54.1327 55.2771 55.8541 67.7905 68.2622 68.6351 68.9546 69.5293 70.2279 70.5613 73.4357 73.5796 74.1381 74.4608 75.0082 75.1361 75.6734 687.1266 688.9811 691.2491 693.9298 694.8497 695.2040 696.4749 -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 -0.913535 0.459290 0.457175 0.444443 -0.899685 0.473355 -0.933096 0.446092 0.471291 0.444361 -0.945090 0.446054 -0.899543 0.468601 0.471973 -0.917437 0.458780 0.460082 -0.909724 0.457754 0.458858 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 O H H H O H O H H H O H O H H O H H O H H 8.9135 0.5407 0.5428 0.5556 8.8997 0.5266 8.9331 0.5539 0.5287 0.5556 8.9451 0.5539 8.8995 0.5314 0.5280 8.9174 0.5412 0.5399 8.9097 0.5422 0.5411 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 -0.9135 0.4593 0.4572 0.4444 -0.8997 0.4734 -0.9331 0.4461 0.4713 0.4444 -0.9451 0.4461 -0.8995 0.4686 0.4720 -0.9174 0.4588 0.4601 -0.9097 0.4578 0.4589 1.6236 0.8130 0.7752 0.8307 1.6895 0.7998 1.6020 0.8280 0.7635 0.8192 1.5957 0.8270 1.6783 0.7660 0.7983 1.6262 0.7739 0.8173 1.6274 0.8127 0.7742 1.6236 0.8130 0.7752 0.8307 1.6895 0.7998 1.6020 0.8280 0.7635 0.8192 1.5957 0.8270 1.6783 0.7660 0.7983 1.6262 0.7739 0.8173 1.6274 0.8127 0.7742 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.6762 0.7770 0.1430 0.1349 0.1477 0.6829 0.6194 0.7612 0.1430 0.1267 0.1783 0.6884 0.7230 0.1416 0.6859 0.1777 0.7639 0.6507 0.7740 0.6402 0.6832 0.7756 0 1 0 2 0 11 1 12 3 6 3 10 4 5 4 8 4 14 4 19 5 15 6 7 6 9 7 18 10 11 10 17 12 13 12 14 15 16 15 17 18 19 18 20 -0.007532830 -533.958058436276 -2.76575 -0.26944 -3.03520 -1.23911 -0.30464 -1.54375 0.35588 0.11783 0.47372 3.43802 8.73876