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:-.3082,.9189,-1.8774;.5683,.6406,-1.5573;-.8972,.2128,-1.5455;2.9178,-.1405,-.8558;-1.7391,-1.1351,-.5633;-1.6285,-.6542,.2743;-1.106,.509,1.6987;-1.6632,.6698,2.4664;-.9602,-1.7234,-.6073;-1.1024,1.3525,1.1835;1.975,-.198,-.6639;1.8853,-.0888,.3137;1.5349,-.0669,1.9851;.576,.1462,1.9682;1.568,-1.0069,2.1922;.6337,-2.6114,-.7976;1.1927,-1.8097,-.7949;.5967,-2.8754,-1.7216;-1.0106,2.6584,.0826;-.7411,2.1106,-.6922;-1.9291,2.8908,-.0895; 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 393.1200395550 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 3.333e-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 0.007 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" 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:-.3082,.9189,-1.8774;.5683,.6406,-1.5573;-.8972,.2128,-1.5455;2.9178,-.1405,-.8558;-1.7391,-1.1351,-.5633;-1.6285,-.6542,.2743;-1.106,.509,1.6987;-1.6632,.6698,2.4664;-.9602,-1.7234,-.6073;-1.1024,1.3525,1.1835;1.975,-.198,-.6639;1.8853,-.0888,.3137;1.5349,-.0669,1.9851;.576,.1462,1.9682;1.568,-1.0069,2.1922;.6337,-2.6114,-.7976;1.1927,-1.8097,-.7949;.5967,-2.8754,-1.7216;-1.0106,2.6584,.0826;-.7411,2.1106,-.6922;-1.9291,2.8908,-.0895; 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 1512 GEPOL Volume 817.2440 GEPOL Surface-area 661.1759 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.2s -534.00994070 393.12003955 -927.12998025 -1519.21520701 592.08522675 -0.06155193 -1064.67668781 530.66674711 2.00629999 34.999974914143 34.999974914143 69.999949828286 -35.077987774722 -3.126543003544 -38.204530778266 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 -530.3222 -530.2834 -530.1288 -530.0742 -530.0199 -529.8648 -529.7387 -30.5548 -30.3081 -30.1334 -29.9845 -29.7477 -29.7129 -29.4056 -16.2736 -16.1901 -15.8915 -15.7692 -15.7283 -15.6200 -15.5547 -13.1903 -13.1151 -12.5045 -12.2812 -12.0538 -11.8978 -11.4452 -10.2204 -10.1865 -10.0183 -9.9954 -9.9311 -9.8003 -9.6697 2.9333 4.1629 4.7476 4.9302 5.3346 6.0077 7.0567 7.9522 8.1458 8.8863 9.0198 9.2789 9.4582 9.8033 22.2921 22.6149 22.9536 23.5962 23.8941 24.3475 24.9916 25.0657 25.2737 25.7393 26.5365 26.6161 26.9913 27.2804 27.5150 27.9546 28.2530 28.3435 29.4506 30.2630 30.6848 31.0274 31.3739 31.5575 31.9481 32.4703 32.9362 32.9668 33.7860 34.1376 34.9566 36.1460 37.1416 38.8923 39.5952 46.6265 47.4714 48.1132 48.2092 48.2820 48.3175 48.4213 48.4790 48.5760 48.7104 48.7359 48.7941 48.8611 48.8925 49.0707 49.1550 49.3776 49.4507 49.6481 50.1514 50.8757 51.7783 53.1840 53.5940 53.7820 54.2289 55.1923 55.5317 67.9457 68.5258 68.5989 69.1168 69.4512 69.9327 70.4370 73.6914 73.9098 74.1558 74.5382 74.7092 75.2485 75.3475 687.3931 688.1539 692.2664 693.9392 694.8919 695.1074 696.3814 -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 -0.937526 0.453626 0.440949 0.468883 -0.944359 0.445283 -0.897608 0.469598 0.443983 0.468009 -0.900108 0.469214 -0.912045 0.465951 0.460252 -0.913357 0.457207 0.457882 -0.913992 0.458786 0.459372 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 8.9375 0.5464 0.5591 0.5311 8.9444 0.5547 8.8976 0.5304 0.5560 0.5320 8.9001 0.5308 8.9120 0.5340 0.5397 8.9134 0.5428 0.5421 8.9140 0.5412 0.5406 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 -0.9375 0.4536 0.4409 0.4689 -0.9444 0.4453 -0.8976 0.4696 0.4440 0.4680 -0.9001 0.4692 -0.9120 0.4660 0.4603 -0.9134 0.4572 0.4579 -0.9140 0.4588 0.4594 1.6047 0.8149 0.8337 0.7656 1.5864 0.8226 1.6874 0.7648 0.8297 0.8058 1.6828 0.8041 1.6344 0.8066 0.7727 1.6219 0.8155 0.7746 1.6297 0.8171 0.7734 1.6047 0.8149 0.8337 0.7656 1.5864 0.8226 1.6874 0.7648 0.8297 0.8058 1.6828 0.8041 1.6344 0.8066 0.7727 1.6219 0.8155 0.7746 1.6297 0.8171 0.7734 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.7017 0.6891 0.1666 0.1131 0.1445 0.7631 0.7107 0.6893 0.1112 0.7627 0.6303 0.1453 0.1415 0.1723 0.6329 0.1359 0.1695 0.6615 0.7730 0.6760 0.7765 0.6513 0.7744 0 1 0 2 0 19 1 10 2 4 3 10 4 5 4 8 5 6 6 7 6 9 6 13 8 15 9 18 10 11 10 16 11 12 12 13 12 14 15 16 15 17 18 19 18 20 -0.007547511 -533.958081567891 0.35272 0.20804 0.56077 -0.35436 0.08689 -0.26747 0.67071 0.25340 0.92411 1.11354 2.83039 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:-.3078,.9208,-1.8779;.5682,.6405,-1.5575;-.8974,.2146,-1.5468;2.9172,-.1451,-.8555;-1.7397,-1.1338,-.5644;-1.6278,-.6548,.2741;-1.1052,.5097,1.6992;-1.6614,.6684,2.4682;-.9616,-1.7238,-.6094;-1.1075,1.3525,1.1827;1.9755,-.2002,-.6654;1.8847,-.0893,.3122;1.5362,-.0662,1.9843;.5769,.1465,1.9687;1.5693,-1.0054,2.1931;.6325,-2.6121,-.7974;1.1953,-1.8119,-.7901;.6001,-2.8741,-1.7224;-1.0118,2.6595,.0837;-.7437,2.1106,-.6908;-1.9291,2.8927,-.0902; 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 393.0416165759 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 3.335e-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 0.017 sec Total time needed 0.022 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:-.3078,.9208,-1.8779;.5682,.6405,-1.5575;-.8974,.2146,-1.5468;2.9172,-.1451,-.8555;-1.7397,-1.1338,-.5644;-1.6278,-.6548,.2741;-1.1052,.5097,1.6992;-1.6614,.6684,2.4682;-.9616,-1.7238,-.6094;-1.1075,1.3525,1.1827;1.9755,-.2002,-.6654;1.8847,-.0893,.3122;1.5362,-.0662,1.9843;.5769,.1465,1.9687;1.5693,-1.0054,2.1931;.6325,-2.6121,-.7974;1.1953,-1.8119,-.7901;.6001,-2.8741,-1.7224;-1.0118,2.6595,.0837;-.7437,2.1106,-.6908;-1.9291,2.8927,-.0902; 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 1513 GEPOL Volume 817.3021 GEPOL Surface-area 661.2607 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.2s -534.00992909 393.04161658 -927.05154567 -1519.05810367 592.00655800 -0.06158512 -1064.67594086 530.66601176 2.00630136 34.999976274231 34.999976274231 69.999952548461 -35.077823000885 -3.126505604155 -38.204328605040 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 -530.3193 -530.2862 -530.1312 -530.0790 -530.0217 -529.8696 -529.7335 -30.5564 -30.3125 -30.1333 -29.9809 -29.7489 -29.7158 -29.4039 -16.2727 -16.1944 -15.8934 -15.7666 -15.7213 -15.6143 -15.5487 -13.1944 -13.1142 -12.5078 -12.2846 -12.0535 -11.9008 -11.4468 -10.2194 -10.1871 -10.0193 -9.9989 -9.9296 -9.8029 -9.6674 2.9336 4.1638 4.7477 4.9334 5.3377 6.0053 7.0548 7.9512 8.1442 8.8792 9.0134 9.2732 9.4519 9.7988 22.2854 22.6177 22.9519 23.5957 23.8970 24.3482 24.9953 25.0616 25.2819 25.7376 26.5290 26.6176 26.9930 27.2883 27.5224 27.9618 28.2619 28.3483 29.4574 30.2638 30.6837 31.0139 31.3643 31.5455 31.9511 32.4711 32.9323 32.9752 33.7856 34.1367 34.9504 36.1461 37.1387 38.8901 39.5895 46.6218 47.4737 48.1145 48.2053 48.2800 48.3171 48.4185 48.4748 48.5714 48.7112 48.7338 48.7917 48.8617 48.8957 49.0708 49.1550 49.3761 49.4504 49.6461 50.1520 50.8765 51.7749 53.1778 53.5920 53.7813 54.2220 55.1899 55.5222 67.9544 68.5087 68.5992 69.1296 69.4468 69.9582 70.4372 73.6693 73.9034 74.1531 74.5040 74.6945 75.2433 75.3353 687.3877 688.1509 692.2577 693.9342 694.8883 695.0980 696.3766 -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 -0.937475 0.453620 0.440960 0.468799 -0.944307 0.445244 -0.897631 0.469570 0.443983 0.468027 -0.900061 0.469298 -0.912045 0.465964 0.460224 -0.913388 0.457182 0.457880 -0.913961 0.458781 0.459338 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 8.9375 0.5464 0.5590 0.5312 8.9443 0.5548 8.8976 0.5304 0.5560 0.5320 8.9001 0.5307 8.9120 0.5340 0.5398 8.9134 0.5428 0.5421 8.9140 0.5412 0.5407 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 -0.9375 0.4536 0.4410 0.4688 -0.9443 0.4452 -0.8976 0.4696 0.4440 0.4680 -0.9001 0.4693 -0.9120 0.4660 0.4602 -0.9134 0.4572 0.4579 -0.9140 0.4588 0.4593 1.6048 0.8149 0.8336 0.7656 1.5865 0.8226 1.6873 0.7648 0.8297 0.8057 1.6830 0.8041 1.6344 0.8066 0.7727 1.6219 0.8155 0.7746 1.6298 0.8170 0.7734 1.6048 0.8149 0.8336 0.7656 1.5865 0.8226 1.6873 0.7648 0.8297 0.8057 1.6830 0.8041 1.6344 0.8066 0.7727 1.6219 0.8155 0.7746 1.6298 0.8170 0.7734 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.7018 0.6892 0.1666 0.1130 0.1444 0.7632 0.7109 0.6892 0.1111 0.7627 0.6303 0.1453 0.1415 0.1723 0.6329 0.1360 0.1695 0.6615 0.7730 0.6759 0.7765 0.6514 0.7744 0 1 0 2 0 19 1 10 2 4 3 10 4 5 4 8 5 6 6 7 6 9 6 13 8 15 9 18 10 11 10 16 11 12 12 13 12 14 15 16 15 17 18 19 18 20 -0.007544313 -533.958097192836 0.35298 0.20855 0.56153 -0.36135 0.08700 -0.27435 0.67589 0.25356 0.92945 1.12003 2.84689 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:-.3078,.9208,-1.8779;.5682,.6405,-1.5575;-.8974,.2146,-1.5468;2.9172,-.1451,-.8555;-1.7397,-1.1338,-.5644;-1.6278,-.6548,.2741;-1.1052,.5097,1.6992;-1.6614,.6684,2.4682;-.9616,-1.7238,-.6094;-1.1075,1.3525,1.1827;1.9755,-.2002,-.6654;1.8847,-.0893,.3122;1.5362,-.0662,1.9843;.5769,.1465,1.9687;1.5693,-1.0054,2.1931;.6325,-2.6121,-.7974;1.1953,-1.8119,-.7901;.6001,-2.8741,-1.7224;-1.0118,2.6595,.0837;-.7437,2.1106,-.6908;-1.9291,2.8927,-.0902; 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 393.0416165759 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 3.335e-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:-.3078,.9208,-1.8779;.5682,.6405,-1.5575;-.8974,.2146,-1.5468;2.9172,-.1451,-.8555;-1.7397,-1.1338,-.5644;-1.6278,-.6548,.2741;-1.1052,.5097,1.6992;-1.6614,.6684,2.4682;-.9616,-1.7238,-.6094;-1.1075,1.3525,1.1827;1.9755,-.2002,-.6654;1.8847,-.0893,.3122;1.5362,-.0662,1.9843;.5769,.1465,1.9687;1.5693,-1.0054,2.1931;.6325,-2.6121,-.7974;1.1953,-1.8119,-.7901;.6001,-2.8741,-1.7224;-1.0118,2.6595,.0837;-.7437,2.1106,-.6908;-1.9291,2.8927,-.0902; 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 1513 GEPOL Volume 817.3021 GEPOL Surface-area 661.2607 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.2s -534.00993981 393.04161658 -927.05155639 -1519.05829774 592.00674135 -0.06158081 -1064.67619410 530.66625429 2.00630092 34.999976273206 34.999976273206 69.999952546412 -35.077828897174 -3.126509154881 -38.204338052055 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 -530.3242 -530.2712 -530.1268 -530.0733 -530.0306 -529.8736 -529.7414 -30.5555 -30.3105 -30.1336 -29.9825 -29.7492 -29.7147 -29.4058 -16.2726 -16.1922 -15.8924 -15.7656 -15.7220 -15.6156 -15.5508 -13.1930 -13.1150 -12.5089 -12.2839 -12.0547 -11.9015 -11.4466 -10.2191 -10.1846 -10.0179 -9.9976 -9.9323 -9.8039 -9.6701 2.9336 4.1642 4.7482 4.9334 5.3386 6.0049 7.0544 7.9510 8.1442 8.8792 9.0125 9.2720 9.4524 9.7992 22.2855 22.6179 22.9513 23.5958 23.8970 24.3482 24.9951 25.0617 25.2831 25.7362 26.5291 26.6162 26.9927 27.2886 27.5227 27.9611 28.2621 28.3483 29.4562 30.2657 30.6835 31.0127 31.3647 31.5457 31.9514 32.4715 32.9317 32.9764 33.7867 34.1371 34.9502 36.1462 37.1393 38.8891 39.5888 46.6217 47.4738 48.1143 48.2053 48.2799 48.3162 48.4190 48.4767 48.5719 48.7112 48.7335 48.7931 48.8611 48.8938 49.0706 49.1548 49.3754 49.4498 49.6449 50.1512 50.8763 51.7752 53.1788 53.5926 53.7815 54.2217 55.1890 55.5211 67.9548 68.5078 68.5990 69.1297 69.4460 69.9601 70.4370 73.6694 73.9015 74.1531 74.5039 74.6937 75.2437 75.3361 687.3865 688.1539 692.2555 693.9316 694.8862 695.1043 696.3746 -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 -0.937446 0.453580 0.440981 0.468777 -0.944319 0.445222 -0.897649 0.469581 0.444016 0.467993 -0.899928 0.469240 -0.912006 0.465936 0.460223 -0.913473 0.457217 0.457872 -0.913875 0.458725 0.459332 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 8.9374 0.5464 0.5590 0.5312 8.9443 0.5548 8.8976 0.5304 0.5560 0.5320 8.8999 0.5308 8.9120 0.5341 0.5398 8.9135 0.5428 0.5421 8.9139 0.5413 0.5407 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 -0.9374 0.4536 0.4410 0.4688 -0.9443 0.4452 -0.8976 0.4696 0.4440 0.4680 -0.8999 0.4692 -0.9120 0.4659 0.4602 -0.9135 0.4572 0.4579 -0.9139 0.4587 0.4593 1.6048 0.8149 0.8336 0.7656 1.5864 0.8226 1.6872 0.7648 0.8297 0.8058 1.6832 0.8041 1.6345 0.8066 0.7727 1.6218 0.8154 0.7746 1.6299 0.8171 0.7734 1.6048 0.8149 0.8336 0.7656 1.5864 0.8226 1.6872 0.7648 0.8297 0.8058 1.6832 0.8041 1.6345 0.8066 0.7727 1.6218 0.8154 0.7746 1.6299 0.8171 0.7734 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.7019 0.6892 0.1666 0.1130 0.1443 0.7632 0.7109 0.6892 0.1110 0.7627 0.6303 0.1453 0.1415 0.1723 0.6329 0.1361 0.1695 0.6615 0.7730 0.6758 0.7765 0.6515 0.7745 0 1 0 2 0 19 1 10 2 4 3 10 4 5 4 8 5 6 6 7 6 9 6 13 8 15 9 18 10 11 10 16 11 12 12 13 12 14 15 16 15 17 18 19 18 20 -0.007544313 -533.958107912140 0.35298 0.20887 0.56186 -0.36135 0.08762 -0.27373 0.67589 0.25334 0.92924 1.11986 2.84646