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:.1157,.7832,-.7025;1.0023,.6719,-.3012;-.2888,1.5905,-.3085;2.3192,-.9231,-.0198;-2.3626,1.0612,2.2041;-1.9327,.2609,1.835;-1.0552,-1.0509,.9951;-.66,-.4553,.3216;-3.2741,1.0055,1.9013;-.3236,-1.2407,1.5914;2.5561,-.0291,.3044;3.2142,.286,-.3228;1.6181,-2.4431,-.719;1.1897,-2.0276,-1.4962;.8918,-2.5714,-.1;.3024,-1.0585,-2.7462;-.5489,-1.5044,-2.789;.1518,-.3094,-2.1392;-1.1302,2.8422,.536;-.4539,3.2764,1.0648;-1.6071,2.262,1.1716; 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 377.2898993161 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 3.453e-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 0.021 sec Total time needed 0.026 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:.1157,.7832,-.7025;1.0023,.6719,-.3012;-.2888,1.5905,-.3085;2.3192,-.9231,-.0198;-2.3626,1.0612,2.2041;-1.9327,.2609,1.835;-1.0552,-1.0509,.9951;-.66,-.4553,.3216;-3.2741,1.0055,1.9013;-.3236,-1.2407,1.5914;2.5561,-.0291,.3044;3.2142,.286,-.3228;1.6181,-2.4431,-.719;1.1897,-2.0276,-1.4962;.8918,-2.5714,-.1;.3024,-1.0585,-2.7462;-.5489,-1.5044,-2.789;.1518,-.3094,-2.1392;-1.1302,2.8422,.536;-.4539,3.2764,1.0648;-1.6071,2.262,1.1716; 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 1553 GEPOL Volume 829.2640 GEPOL Surface-area 689.2151 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.2s -534.00401630 377.28989932 -911.29391562 -1486.99214067 575.69822505 -0.06442112 -1064.67758644 530.67357014 2.00627588 35.000025725156 35.000025725156 70.000051450313 -35.077107347712 -3.123600167504 -38.200707515216 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 -530.1497 -530.1283 -530.0952 -530.0798 -530.0732 -530.0632 -529.9695 -30.4911 -30.3018 -30.0355 -30.0311 -29.9426 -29.7525 -29.4404 -16.2683 -15.9712 -15.8437 -15.8072 -15.7563 -15.7340 -15.6073 -13.0449 -12.8293 -12.5066 -12.3631 -12.2158 -11.9664 -11.6387 -10.1109 -10.0704 -10.0281 -10.0008 -9.9440 -9.8953 -9.8225 2.8269 4.1193 4.5524 4.7944 5.2788 5.9866 6.6057 7.8751 8.1737 8.5141 8.7662 9.1937 9.2316 9.8438 22.3999 22.7636 23.3909 23.4742 23.8779 24.0338 24.5166 25.1687 25.3657 25.4982 26.0484 26.2527 26.7238 27.2256 27.4644 27.8595 28.0264 28.3290 29.0103 29.3405 30.8235 30.8814 31.2785 31.6195 31.8454 32.8657 32.9667 33.2682 33.9714 34.1071 34.5884 36.2910 36.3601 38.9005 39.8747 45.6855 47.3547 48.0610 48.1866 48.2143 48.2715 48.4706 48.5297 48.6482 48.6678 48.6801 48.7334 48.7752 49.1283 49.1849 49.2609 49.3219 49.3473 49.4213 49.6353 49.9271 50.8133 52.6551 53.3157 53.7859 54.0515 55.3244 55.4870 67.2987 68.0844 68.3441 68.5855 68.8024 68.9142 71.4094 73.2759 73.8329 74.0413 74.1281 74.3077 74.6501 75.7973 686.0814 688.7521 692.4545 693.1289 693.5745 695.0446 696.6958 -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 -0.942848 0.454960 0.464355 0.453668 -0.911185 0.456301 -0.909842 0.456245 0.460031 0.459954 -0.911103 0.458487 -0.911193 0.452196 0.450340 -0.908060 0.459715 0.463574 -0.912630 0.459159 0.457876 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 8.9428 0.5450 0.5356 0.5463 8.9112 0.5437 8.9098 0.5438 0.5400 0.5400 8.9111 0.5415 8.9112 0.5478 0.5497 8.9081 0.5403 0.5364 8.9126 0.5408 0.5421 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 -0.9428 0.4550 0.4644 0.4537 -0.9112 0.4563 -0.9098 0.4562 0.4600 0.4600 -0.9111 0.4585 -0.9112 0.4522 0.4503 -0.9081 0.4597 0.4636 -0.9126 0.4592 0.4579 1.6353 0.8166 0.8146 0.8197 1.6298 0.8181 1.6361 0.8207 0.7724 0.7736 1.6254 0.7742 1.6265 0.8227 0.7908 1.6346 0.7734 0.8059 1.6313 0.7735 0.8173 1.6353 0.8166 0.8146 0.8197 1.6298 0.8181 1.6361 0.8207 0.7724 0.7736 1.6254 0.7742 1.6265 0.8227 0.7908 1.6346 0.7734 0.8059 1.6313 0.7735 0.8173 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.6656 0.6426 0.1521 0.1187 0.1472 0.1671 0.6740 0.1464 0.6681 0.7745 0.1572 0.1492 0.6621 0.7714 0.7760 0.6763 0.7685 0.1467 0.7746 0.6846 0.7747 0.6594 0 1 0 2 0 7 0 17 1 10 2 18 3 10 3 12 4 5 4 8 4 20 5 6 6 7 6 9 10 11 12 13 12 14 13 15 15 16 15 17 18 19 18 20 -0.007180049 -533.955370153995 -0.34008 -0.06297 -0.40305 0.09253 0.02099 0.11352 0.55360 0.02098 0.57457 0.71096 1.80712 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:.1163,.7875,-.7076;1.0001,.6731,-.3013;-.2886,1.5928,-.3095;2.3229,-.9236,-.0187;-2.3627,1.061,2.2059;-1.9374,.2602,1.8315;-1.0581,-1.0461,.9888;-.6538,-.4513,.3197;-3.275,1.0101,1.9041;-.3299,-1.2487,1.5855;2.5555,-.0273,.3025;3.2145,.2871,-.3238;1.623,-2.4414,-.7193;1.1855,-2.0289,-1.4928;.9009,-2.5772,-.097;.2999,-1.062,-2.746;-.5519,-1.508,-2.7814;.1535,-.31,-2.1415;-1.1294,2.8438,.5392;-.4521,3.2731,1.071;-1.6088,2.2623,1.1717; 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 377.2229482620 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 3.451e-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 0.016 sec 0 1 pbeh-3c DEFGRID2 loosescf smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 cpcm smd true smdsolvent "WATER" 111.99579999999999 AuxInfo=1/0/N:1;11;5;7;13;16;19/rA:21nOHHHOHOHHHOHOHHOHHOHH/rB:s1;s1;;;s5;;s7;s5;s7;s4;s11;;s13;s13;;s16;s16;;s19;s19;/rC:.1163,.7875,-.7076;1.0001,.6731,-.3013;-.2886,1.5928,-.3095;2.3229,-.9236,-.0187;-2.3627,1.061,2.2059;-1.9374,.2602,1.8315;-1.0581,-1.0461,.9888;-.6538,-.4513,.3197;-3.275,1.0101,1.9041;-.3299,-1.2487,1.5855;2.5555,-.0273,.3025;3.2145,.2871,-.3238;1.623,-2.4414,-.7193;1.1855,-2.0289,-1.4928;.9009,-2.5772,-.097;.2999,-1.062,-2.746;-.5519,-1.508,-2.7814;.1535,-.31,-2.1415;-1.1294,2.8438,.5392;-.4521,3.2731,1.071;-1.6088,2.2623,1.1717; 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 1547 GEPOL Volume 829.3549 GEPOL Surface-area 689.4636 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.2s -534.00398636 377.22294826 -911.22693462 -1486.86163278 575.63469816 -0.06457224 -1064.67507521 530.67108885 2.00628053 35.000025541232 35.000025541232 70.000051082463 -35.076863836462 -3.123566506382 -38.200430342844 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 -530.1470 -530.1278 -530.0914 -530.0853 -530.0724 -530.0585 -529.9731 -30.4899 -30.3012 -30.0335 -30.0287 -29.9437 -29.7517 -29.4417 -16.2633 -15.9660 -15.8409 -15.8045 -15.7504 -15.7308 -15.6069 -13.0468 -12.8331 -12.5115 -12.3635 -12.2126 -11.9616 -11.6406 -10.1126 -10.0709 -10.0276 -9.9998 -9.9440 -9.8946 -9.8233 2.8243 4.1178 4.5480 4.7945 5.2769 5.9862 6.6066 7.8854 8.1751 8.5106 8.7586 9.1958 9.2399 9.8402 22.4054 22.7617 23.3888 23.4865 23.8671 24.0354 24.5208 25.1634 25.3645 25.5022 26.0519 26.2482 26.7269 27.2291 27.4658 27.8576 28.0318 28.3451 29.0110 29.3539 30.8265 30.8857 31.2754 31.6110 31.8439 32.8524 32.9706 33.2712 33.9612 34.1228 34.5851 36.2515 36.3194 38.9045 39.8884 45.6888 47.3414 48.0654 48.1827 48.2149 48.2729 48.4713 48.5277 48.6513 48.6698 48.6823 48.7355 48.7759 49.1277 49.1866 49.2546 49.3238 49.3547 49.4211 49.6250 49.9362 50.8099 52.6501 53.3175 53.7851 54.0521 55.3342 55.4828 67.3284 68.1032 68.3386 68.6207 68.8097 68.8962 71.4052 73.2630 73.8555 74.0423 74.0985 74.2975 74.6496 75.7848 686.0886 688.7503 692.4549 693.1288 693.5936 695.0593 696.6956 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 -0.942848 0.455018 0.464282 0.453804 -0.911308 0.456404 -0.909973 0.456041 0.459910 0.459970 -0.911182 0.458400 -0.911092 0.452124 0.450650 -0.907899 0.459766 0.463618 -0.912578 0.459158 0.457734 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 8.9428 0.5450 0.5357 0.5462 8.9113 0.5436 8.9100 0.5440 0.5401 0.5400 8.9112 0.5416 8.9111 0.5479 0.5494 8.9079 0.5402 0.5364 8.9126 0.5408 0.5423 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 -0.9428 0.4550 0.4643 0.4538 -0.9113 0.4564 -0.9100 0.4560 0.4599 0.4600 -0.9112 0.4584 -0.9111 0.4521 0.4506 -0.9079 0.4598 0.4636 -0.9126 0.4592 0.4577 1.6353 0.8165 0.8147 0.8195 1.6298 0.8179 1.6356 0.8209 0.7725 0.7736 1.6254 0.7743 1.6267 0.8228 0.7901 1.6349 0.7734 0.8059 1.6313 0.7735 0.8175 1.6353 0.8165 0.8147 0.8195 1.6298 0.8179 1.6356 0.8209 0.7725 0.7736 1.6254 0.7743 1.6267 0.8228 0.7901 1.6349 0.7734 0.8059 1.6313 0.7735 0.8175 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.6656 0.6428 0.1524 0.1184 0.1472 0.1670 0.6739 0.1463 0.6679 0.7746 0.1573 0.1493 0.6620 0.7714 0.7760 0.6763 0.7687 0.1469 0.7746 0.6848 0.7747 0.6595 0 1 0 2 0 7 0 17 1 10 2 18 3 10 3 12 4 5 4 8 4 20 5 6 6 7 6 9 10 11 12 13 12 14 13 15 15 16 15 17 18 19 18 20 -0.007177041 -533.955375406026 -0.34071 -0.06137 -0.40208 0.06665 0.01783 0.08448 0.57480 0.01923 0.59403 0.72227 1.83587 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:.1163,.7875,-.7076;1.0001,.6731,-.3013;-.2886,1.5928,-.3095;2.3229,-.9236,-.0187;-2.3627,1.061,2.2059;-1.9374,.2602,1.8315;-1.0581,-1.0461,.9888;-.6538,-.4513,.3197;-3.275,1.0101,1.9041;-.3299,-1.2487,1.5855;2.5555,-.0273,.3025;3.2145,.2871,-.3238;1.623,-2.4414,-.7193;1.1855,-2.0289,-1.4928;.9009,-2.5772,-.097;.2999,-1.062,-2.746;-.5519,-1.508,-2.7814;.1535,-.31,-2.1415;-1.1294,2.8438,.5392;-.4521,3.2731,1.071;-1.6088,2.2623,1.1717; 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 377.2229482620 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 3.451e-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:.1163,.7875,-.7076;1.0001,.6731,-.3013;-.2886,1.5928,-.3095;2.3229,-.9236,-.0187;-2.3627,1.061,2.2059;-1.9374,.2602,1.8315;-1.0581,-1.0461,.9888;-.6538,-.4513,.3197;-3.275,1.0101,1.9041;-.3299,-1.2487,1.5855;2.5555,-.0273,.3025;3.2145,.2871,-.3238;1.623,-2.4414,-.7193;1.1855,-2.0289,-1.4928;.9009,-2.5772,-.097;.2999,-1.062,-2.746;-.5519,-1.508,-2.7814;.1535,-.31,-2.1415;-1.1294,2.8438,.5392;-.4521,3.2731,1.071;-1.6088,2.2623,1.1717; 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 1547 GEPOL Volume 829.3549 GEPOL Surface-area 689.4636 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.2s -534.00400581 377.22294826 -911.22695408 -1486.86274357 575.63578950 -0.06457270 -1064.67629873 530.67229291 2.00627829 35.000025540492 35.000025540492 70.000051080983 -35.076897928882 -3.123567643106 -38.200465571988 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 -530.1498 -530.1298 -530.0955 -530.0843 -530.0725 -530.0579 -529.9746 -30.4904 -30.3017 -30.0339 -30.0290 -29.9443 -29.7519 -29.4421 -16.2638 -15.9665 -15.8409 -15.8048 -15.7512 -15.7305 -15.6072 -13.0474 -12.8339 -12.5118 -12.3639 -12.2128 -11.9625 -11.6413 -10.1128 -10.0716 -10.0284 -10.0004 -9.9442 -9.8949 -9.8236 2.8243 4.1177 4.5478 4.7944 5.2767 5.9862 6.6063 7.8851 8.1748 8.5104 8.7583 9.1958 9.2392 9.8400 22.4053 22.7618 23.3884 23.4865 23.8668 24.0352 24.5207 25.1631 25.3642 25.5019 26.0515 26.2478 26.7269 27.2290 27.4655 27.8572 28.0318 28.3445 29.0108 29.3539 30.8260 30.8855 31.2750 31.6106 31.8434 32.8522 32.9701 33.2711 33.9606 34.1223 34.5848 36.2515 36.3191 38.9042 39.8881 45.6884 47.3409 48.0649 48.1825 48.2146 48.2728 48.4708 48.5272 48.6509 48.6694 48.6817 48.7351 48.7759 49.1271 49.1863 49.2545 49.3235 49.3544 49.4207 49.6246 49.9359 50.8096 52.6497 53.3172 53.7846 54.0515 55.3338 55.4827 67.3281 68.1027 68.3386 68.6200 68.8093 68.8960 71.4048 73.2626 73.8555 74.0417 74.0982 74.2969 74.6493 75.7845 686.0874 688.7493 692.4542 693.1274 693.5922 695.0583 696.6944 -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 -0.942871 0.455022 0.464286 0.453801 -0.911359 0.456417 -0.910014 0.456034 0.459935 0.459997 -0.911167 0.458392 -0.911076 0.452105 0.450664 -0.907910 0.459771 0.463649 -0.912571 0.459145 0.457750 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 8.9429 0.5450 0.5357 0.5462 8.9114 0.5436 8.9100 0.5440 0.5401 0.5400 8.9112 0.5416 8.9111 0.5479 0.5493 8.9079 0.5402 0.5364 8.9126 0.5409 0.5422 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 -0.9429 0.4550 0.4643 0.4538 -0.9114 0.4564 -0.9100 0.4560 0.4599 0.4600 -0.9112 0.4584 -0.9111 0.4521 0.4507 -0.9079 0.4598 0.4636 -0.9126 0.4591 0.4578 1.6353 0.8165 0.8147 0.8195 1.6297 0.8179 1.6355 0.8209 0.7725 0.7736 1.6254 0.7743 1.6267 0.8228 0.7901 1.6349 0.7734 0.8058 1.6314 0.7735 0.8175 1.6353 0.8165 0.8147 0.8195 1.6297 0.8179 1.6355 0.8209 0.7725 0.7736 1.6254 0.7743 1.6267 0.8228 0.7901 1.6349 0.7734 0.8058 1.6314 0.7735 0.8175 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.6656 0.6428 0.1524 0.1184 0.1472 0.1670 0.6739 0.1463 0.6678 0.7746 0.1573 0.1493 0.6620 0.7714 0.7760 0.6763 0.7687 0.1469 0.7746 0.6848 0.7747 0.6595 0 1 0 2 0 7 0 17 1 10 2 18 3 10 3 12 4 5 4 8 4 20 5 6 6 7 6 9 10 11 12 13 12 14 13 15 15 16 15 17 18 19 18 20 -0.007177041 -533.955394859022 -0.34071 -0.06134 -0.40205 0.06665 0.01782 0.08447 0.57480 0.01923 0.59403 0.72225 1.83582