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 O H H H H H O H O H H H O H O H O H 1 2 2 2 2 2 1 2 1 2 2 2 1 2 1 2 1 2 95.9964 AuxInfo=1/0/N:1;15;13;17;7;9/rA:18nOHHHHHOHOHHHOHOHOH/rB:s1;s1;;;;;s7;;s9;s7;s9;s5;s13;s4;s15;s6;s17;/rC:-1.8871,.2861,1.7185;-1.0012,-.1356,1.7207;-2.4623,-.3438,2.1659;1.2013,-.1026,1.2743;-2.2955,.1121,.0172;.9759,-.017,-1.7336;-.029,-1.3723,-1.2715;.2411,-1.3955,-.3375;2.1385,1.2249,.7309;1.6046,1.9817,.9977;-.9151,-.9527,-1.2364;1.9663,1.1258,-.234;-2.4359,-.0402,-.944;-2.2159,.8015,-1.3562;.5782,-.845,1.4643;.985,-1.3668,2.163;1.5441,.7733,-1.8843;2.3423,.4272,-2.294; 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 426 RIJ-ON(X) (HFX calculated with O(N)) on functions 426 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 60 Dim 114 ENuc 292.6624297574 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 3.355e-02 Time for diagonalization 0.004 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 0.011 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" 95.9964 AuxInfo=1/0/N:1;15;13;17;7;9/rA:18nOHHHHHOHOHHHOHOHOH/rB:s1;s1;;;;;s7;;s9;s7;s9;s5;s13;s4;s15;s6;s17;/rC:-1.8871,.2861,1.7185;-1.0012,-.1356,1.7207;-2.4623,-.3438,2.1659;1.2013,-.1026,1.2743;-2.2955,.1121,.0172;.9759,-.017,-1.7336;-.029,-1.3723,-1.2715;.2411,-1.3955,-.3375;2.1385,1.2249,.7309;1.6046,1.9817,.9977;-.9151,-.9527,-1.2364;1.9663,1.1258,-.234;-2.4359,-.0402,-.944;-2.2159,.8015,-1.3562;.5782,-.845,1.4643;.985,-1.3668,2.163;1.5441,.7733,-1.8843;2.3423,.4272,-2.294; 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 1328 GEPOL Volume 706.2480 GEPOL Surface-area 581.6330 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.2s -457.71787594 292.66242976 -750.38030570 -1213.64066738 463.26036168 -0.05441289 -912.58278327 454.86490733 2.00627212 29.999976321336 29.999976321336 59.999952642671 -30.068564551662 -2.678425031030 -32.746989582692 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 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 -530.2952 -530.0928 -530.0580 -530.0227 -529.9888 -529.8286 -30.4969 -30.1821 -30.0911 -29.8289 -29.7471 -29.4389 -16.2281 -15.9251 -15.8088 -15.7907 -15.7397 -15.5578 -13.2570 -12.6945 -12.3545 -12.2912 -11.9417 -11.4914 -10.1970 -10.0308 -9.9533 -9.9470 -9.8748 -9.7604 3.1563 4.3906 4.5928 5.1763 5.3648 6.5527 8.0796 8.2349 8.7101 9.1417 9.5136 9.8418 22.4282 22.9491 23.5793 23.6631 24.1890 24.6445 25.0046 25.3957 25.7485 25.9844 26.5723 27.2113 27.6547 27.7953 28.3609 28.9497 29.1912 29.8853 31.1792 31.4099 31.6792 32.1156 32.6882 32.9222 33.5107 34.2779 34.8343 35.6019 38.3413 39.3070 45.7378 48.0918 48.2068 48.2452 48.3565 48.3911 48.5448 48.6111 48.6921 48.7479 48.8125 48.8744 49.1230 49.2047 49.2757 49.4344 49.5428 50.4060 51.5453 53.1642 53.5059 53.8663 54.4657 55.0032 68.2042 68.6318 68.8446 68.8889 69.6913 70.0817 73.8783 74.2383 74.5000 74.7732 74.9970 75.2759 686.0457 690.8198 692.2447 694.6616 694.8696 696.1944 -0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 O H H H H H O H O H H H O H O H O H -0.914853 0.462857 0.459340 0.468273 0.455414 0.455005 -0.940306 0.448763 -0.913850 0.459823 0.448562 0.459673 -0.916362 0.456522 -0.900447 0.469547 -0.916562 0.458600 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 O H H H H H O H O H H H O H O H O H 8.9149 0.5371 0.5407 0.5317 0.5446 0.5450 8.9403 0.5512 8.9139 0.5402 0.5514 0.5403 8.9164 0.5435 8.9004 0.5305 8.9166 0.5414 8.0000 1.0000 1.0000 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 8.0000 1.0000 -0.9149 0.4629 0.4593 0.4683 0.4554 0.4550 -0.9403 0.4488 -0.9139 0.4598 0.4486 0.4597 -0.9164 0.4565 -0.9004 0.4695 -0.9166 0.4586 1.6257 0.8099 0.7732 0.8056 0.8202 0.8222 1.6011 0.8179 1.6297 0.7727 0.8258 0.8158 1.6205 0.7758 1.6818 0.7650 1.6224 0.7738 1.6257 0.8099 0.7732 0.8056 0.8202 0.8222 1.6011 0.8179 1.6297 0.7727 0.8258 0.8158 1.6205 0.7758 1.6818 0.7650 1.6224 0.7738 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.6660 0.7748 0.1564 0.1416 0.1705 0.6324 0.6633 0.1670 0.6544 0.7095 0.6785 0.1076 0.7740 0.6546 0.1500 0.1615 0.7770 0.7626 0.7754 0 1 0 2 0 4 1 14 3 8 3 14 4 12 5 6 5 16 6 7 6 10 7 14 8 9 8 11 10 12 11 16 12 13 14 15 16 17 -0.005710522 -457.676009109043 0.50668 0.07762 0.58429 0.06741 0.04029 0.10771 1.26445 0.20349 1.46794 1.58362 4.02524 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 O H H H H H O H O H H H O H O H O H 1 2 2 2 2 2 1 2 1 2 2 2 1 2 1 2 1 2 95.9964 AuxInfo=1/0/N:1;15;13;17;7;9/rA:18nOHHHHHOHOHHHOHOHOH/rB:s1;s1;;;;;s7;;s9;s7;s9;s5;s13;s4;s15;s6;s17;/rC:-1.8903,.2837,1.7192;-1.0026,-.134,1.7177;-2.4593,-.3507,2.1657;1.1984,-.1,1.2761;-2.2929,.1099,.0167;.9719,-.0111,-1.735;-.0277,-1.3676,-1.2708;.2391,-1.3939,-.3362;2.1371,1.2224,.7313;1.6119,1.9856,.9928;-.914,-.9496,-1.2373;1.9677,1.1234,-.2342;-2.4358,-.0418,-.9441;-2.224,.8025,-1.354;.5777,-.8449,1.4644;.985,-1.3653,2.1636;1.5483,.7737,-1.8844;2.3447,.4188,-2.2905; 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 426 RIJ-ON(X) (HFX calculated with O(N)) on functions 426 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 60 Dim 114 ENuc 292.7269419741 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 3.343e-02 Time for diagonalization 0.004 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.007 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" 95.9964 AuxInfo=1/0/N:1;15;13;17;7;9/rA:18nOHHHHHOHOHHHOHOHOH/rB:s1;s1;;;;;s7;;s9;s7;s9;s5;s13;s4;s15;s6;s17;/rC:-1.8903,.2837,1.7192;-1.0026,-.134,1.7177;-2.4593,-.3507,2.1657;1.1984,-.1,1.2761;-2.2929,.1099,.0167;.9719,-.0111,-1.735;-.0277,-1.3676,-1.2708;.2391,-1.3939,-.3362;2.1371,1.2224,.7313;1.6119,1.9856,.9928;-.914,-.9496,-1.2373;1.9677,1.1234,-.2342;-2.4358,-.0418,-.9441;-2.224,.8025,-1.354;.5777,-.8449,1.4644;.985,-1.3653,2.1636;1.5483,.7737,-1.8844;2.3447,.4188,-2.2905; 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 1329 GEPOL Volume 705.9361 GEPOL Surface-area 581.1575 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.2s -457.71791325 292.72694197 -750.44485522 -1213.76709522 463.32224000 -0.05429625 -912.59240276 454.87448951 2.00625101 29.999975988777 29.999975988777 59.999951977555 -30.069794128428 -2.678572133842 -32.748366262271 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 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 -530.2886 -530.0893 -530.0554 -530.0266 -529.9922 -529.8261 -30.5005 -30.1895 -30.0934 -29.8346 -29.7533 -29.4422 -16.2312 -15.9274 -15.8080 -15.7902 -15.7374 -15.5639 -13.2670 -12.6994 -12.3622 -12.2899 -11.9480 -11.4908 -10.1950 -10.0312 -9.9544 -9.9491 -9.8779 -9.7594 3.1620 4.3928 4.5973 5.1865 5.3681 6.5596 8.0879 8.2433 8.7159 9.1450 9.5269 9.8533 22.4241 22.9371 23.5748 23.6514 24.1850 24.6435 25.0102 25.3990 25.7450 25.9855 26.5802 27.2283 27.6604 27.8093 28.3701 28.9493 29.2121 29.8891 31.2046 31.4162 31.6820 32.1320 32.7004 32.9278 33.5146 34.2899 34.8303 35.6158 38.3363 39.3249 45.7473 48.0869 48.2022 48.2396 48.3512 48.3904 48.5439 48.6048 48.6911 48.7452 48.8061 48.8694 49.1218 49.2065 49.2733 49.4247 49.5407 50.4070 51.5587 53.1695 53.5110 53.8621 54.4573 55.0126 68.2214 68.6507 68.8651 68.9151 69.7001 70.1062 73.9328 74.2723 74.5332 74.7960 74.9954 75.2961 686.0562 690.8327 692.2645 694.6675 694.8841 696.2072 -0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 O H H H H H O H O H H H O H O H O H -0.914751 0.462826 0.459292 0.468491 0.455424 0.455117 -0.940480 0.448777 -0.913950 0.459799 0.448796 0.459725 -0.916389 0.456524 -0.900678 0.469465 -0.916596 0.458609 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 O H H H H H O H O H H H O H O H O H 8.9148 0.5372 0.5407 0.5315 0.5446 0.5449 8.9405 0.5512 8.9139 0.5402 0.5512 0.5403 8.9164 0.5435 8.9007 0.5305 8.9166 0.5414 8.0000 1.0000 1.0000 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 8.0000 1.0000 -0.9148 0.4628 0.4593 0.4685 0.4554 0.4551 -0.9405 0.4488 -0.9139 0.4598 0.4488 0.4597 -0.9164 0.4565 -0.9007 0.4695 -0.9166 0.4586 1.6259 0.8099 0.7732 0.8053 0.8202 0.8221 1.6011 0.8179 1.6296 0.7727 0.8256 0.8157 1.6205 0.7757 1.6816 0.7651 1.6226 0.7738 1.6259 0.8099 0.7732 0.8053 0.8202 0.8221 1.6011 0.8179 1.6296 0.7727 0.8256 0.8157 1.6205 0.7757 1.6816 0.7651 1.6226 0.7738 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.6661 0.7749 0.1564 0.1416 0.1707 0.6321 0.6632 0.1672 0.6541 0.7095 0.6782 0.1078 0.7740 0.6542 0.1500 0.1618 0.7771 0.7627 0.7754 0 1 0 2 0 4 1 14 3 8 3 14 4 12 5 6 5 16 6 7 6 10 7 14 8 9 8 11 10 12 11 16 12 13 14 15 16 17 -0.005712120 -457.676020424591 0.50563 0.07685 0.58248 0.07033 0.04044 0.11076 1.26020 0.20268 1.46288 1.57847 4.01216 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 O H H H H H O H O H H H O H O H O H 1 2 2 2 2 2 1 2 1 2 2 2 1 2 1 2 1 2 95.9964 AuxInfo=1/0/N:1;15;13;17;7;9/rA:18nOHHHHHOHOHHHOHOHOH/rB:s1;s1;;;;;s7;;s9;s7;s9;s5;s13;s4;s15;s6;s17;/rC:-1.8903,.2837,1.7192;-1.0026,-.134,1.7177;-2.4593,-.3507,2.1657;1.1984,-.1,1.2761;-2.2929,.1099,.0167;.9719,-.0111,-1.735;-.0277,-1.3676,-1.2708;.2391,-1.3939,-.3362;2.1371,1.2224,.7313;1.6119,1.9856,.9928;-.914,-.9496,-1.2373;1.9677,1.1234,-.2342;-2.4358,-.0418,-.9441;-2.224,.8025,-1.354;.5777,-.8449,1.4644;.985,-1.3653,2.1636;1.5483,.7737,-1.8844;2.3447,.4188,-2.2905; 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 426 RIJ-ON(X) (HFX calculated with O(N)) on functions 426 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 60 Dim 114 ENuc 292.7269419741 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 3.343e-02 Time for diagonalization 0.004 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 0.013 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" 95.9964 AuxInfo=1/0/N:1;15;13;17;7;9/rA:18nOHHHHHOHOHHHOHOHOH/rB:s1;s1;;;;;s7;;s9;s7;s9;s5;s13;s4;s15;s6;s17;/rC:-1.8903,.2837,1.7192;-1.0026,-.134,1.7177;-2.4593,-.3507,2.1657;1.1984,-.1,1.2761;-2.2929,.1099,.0167;.9719,-.0111,-1.735;-.0277,-1.3676,-1.2708;.2391,-1.3939,-.3362;2.1371,1.2224,.7313;1.6119,1.9856,.9928;-.914,-.9496,-1.2373;1.9677,1.1234,-.2342;-2.4358,-.0418,-.9441;-2.224,.8025,-1.354;.5777,-.8449,1.4644;.985,-1.3653,2.1636;1.5483,.7737,-1.8844;2.3447,.4188,-2.2905; 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 1329 GEPOL Volume 705.9361 GEPOL Surface-area 581.1575 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.2s -457.71788160 292.72694197 -750.44482358 -1213.76518738 463.32036380 -0.05429614 -912.59034311 454.87246150 2.00625542 29.999975989369 29.999975989369 59.999951978737 -30.069736272538 -2.678570061484 -32.748306334023 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 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 -530.2888 -530.0846 -530.0513 -530.0263 -529.9887 -529.8225 -30.4995 -30.1879 -30.0928 -29.8330 -29.7518 -29.4410 -16.2308 -15.9261 -15.8069 -15.7893 -15.7365 -15.5629 -13.2661 -12.6984 -12.3610 -12.2891 -11.9470 -11.4899 -10.1945 -10.0296 -9.9531 -9.9481 -9.8766 -9.7583 3.1625 4.3935 4.5976 5.1873 5.3687 6.5601 8.0886 8.2442 8.7166 9.1459 9.5275 9.8539 22.4244 22.9377 23.5755 23.6519 24.1854 24.6442 25.0110 25.3999 25.7456 25.9863 26.5810 27.2293 27.6609 27.8098 28.3707 28.9499 29.2128 29.8897 31.2059 31.4170 31.6829 32.1334 32.7013 32.9283 33.5158 34.2908 34.8310 35.6166 38.3372 39.3256 45.7483 48.0880 48.2029 48.2408 48.3523 48.3909 48.5447 48.6056 48.6916 48.7462 48.8073 48.8704 49.1227 49.2074 49.2745 49.4258 49.5413 50.4079 51.5596 53.1705 53.5116 53.8628 54.4581 55.0133 68.2222 68.6517 68.8662 68.9163 69.7007 70.1066 73.9336 74.2731 74.5343 74.7968 74.9963 75.2969 686.0584 690.8356 692.2662 694.6696 694.8872 696.2095 0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 O H H H H H O H O H H H O H O H O H -0.914702 0.462810 0.459276 0.468483 0.455393 0.455131 -0.940435 0.448758 -0.913896 0.459789 0.448783 0.459696 -0.916354 0.456512 -0.900694 0.469460 -0.916598 0.458585 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 O H H H H H O H O H H H O H O H O H 8.9147 0.5372 0.5407 0.5315 0.5446 0.5449 8.9404 0.5512 8.9139 0.5402 0.5512 0.5403 8.9164 0.5435 8.9007 0.5305 8.9166 0.5414 8.0000 1.0000 1.0000 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 8.0000 1.0000 -0.9147 0.4628 0.4593 0.4685 0.4554 0.4551 -0.9404 0.4488 -0.9139 0.4598 0.4488 0.4597 -0.9164 0.4565 -0.9007 0.4695 -0.9166 0.4586 1.6260 0.8099 0.7732 0.8053 0.8202 0.8221 1.6011 0.8180 1.6297 0.7727 0.8256 0.8157 1.6205 0.7757 1.6816 0.7651 1.6226 0.7738 1.6260 0.8099 0.7732 0.8053 0.8202 0.8221 1.6011 0.8180 1.6297 0.7727 0.8256 0.8157 1.6205 0.7757 1.6816 0.7651 1.6226 0.7738 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.6661 0.7749 0.1564 0.1416 0.1707 0.6320 0.6632 0.1672 0.6541 0.7095 0.6783 0.1078 0.7740 0.6543 0.1500 0.1618 0.7771 0.7627 0.7755 0 1 0 2 0 4 1 14 3 8 3 14 4 12 5 6 5 16 6 7 6 10 7 14 8 9 8 11 10 12 11 16 12 13 14 15 16 17 -0.005712120 -457.675988779088 0.50563 0.07666 0.58229 0.07033 0.04052 0.11085 1.26020 0.20275 1.46295 1.57847 4.01216