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:1.7176,-.51,-.3547;1.6743,-.3167,.6094;1.1937,.1924,-.7564;.7021,2.6199,.5919;-.8003,.0958,-2.5519;.4015,-2.907,-1.8088;-1.9424,.9782,.2543;-1.7479,.5022,-.5858;1.4548,.2045,2.2538;.78,-.3729,2.6296;-2.0877,.2723,.8955;.9629,1.0205,2;-1.4579,-.3887,-2.042;-.9791,-1.1877,-1.7259;.1166,2.3547,1.3101;-.6177,1.8638,.8657;-.0063,-2.4779,-1.0516;.6758,-1.8453,-.7305; 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 287.3360642849 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 3.304e-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 0.013 sec Total time needed 0.018 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:1.7176,-.51,-.3547;1.6743,-.3167,.6094;1.1937,.1924,-.7564;.7021,2.6199,.5919;-.8003,.0958,-2.5519;.4015,-2.907,-1.8088;-1.9424,.9782,.2543;-1.7479,.5022,-.5858;1.4548,.2045,2.2538;.78,-.3729,2.6296;-2.0877,.2723,.8955;.9629,1.0205,2;-1.4579,-.3887,-2.042;-.9791,-1.1877,-1.7259;.1166,2.3547,1.3101;-.6177,1.8638,.8657;-.0063,-2.4779,-1.0516;.6758,-1.8453,-.7305; 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 1331 GEPOL Volume 713.4567 GEPOL Surface-area 603.6936 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.2s -457.71267514 287.33606428 -745.04873943 -1202.27778581 457.22904638 -0.06954056 -912.58568910 454.87301395 2.00624276 29.999989977128 29.999989977128 59.999979954257 -30.069592670769 -2.676597082405 -32.746189753175 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 -530.0981 -530.0501 -530.0484 -530.0316 -530.0229 -530.0149 -30.4350 -30.2022 -30.1738 -29.7447 -29.7308 -29.5136 -15.9969 -15.9574 -15.8565 -15.7310 -15.6897 -15.6647 -13.0632 -12.7207 -12.5406 -12.1156 -11.9220 -11.8064 -10.0323 -10.0224 -9.9966 -9.9241 -9.8799 -9.7929 2.7269 4.2355 4.8058 4.9872 5.4203 6.3998 7.9549 8.1423 8.2894 9.1552 9.5004 10.0910 22.2052 22.7712 22.9508 23.5358 23.8516 24.2524 25.3118 25.5960 25.9854 26.2410 26.4143 26.5264 27.4397 27.7676 28.0665 28.5575 28.9570 29.8449 31.2334 31.6072 31.8138 32.2657 32.4036 32.8475 33.2784 33.9952 34.2395 35.5609 36.3390 39.5207 46.0146 48.0337 48.0565 48.2165 48.3383 48.3498 48.4791 48.6202 48.6998 48.7838 48.8272 48.8387 48.9817 49.0155 49.3252 49.3837 49.4944 49.6200 51.1164 52.3631 53.1416 53.9261 54.3102 54.5722 67.7986 68.3571 68.5883 68.8585 69.0629 69.3753 74.5180 74.5976 74.9368 75.0067 75.2401 75.2883 686.3559 690.4995 690.7739 694.9460 695.3641 696.2118 -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 -0.917662 0.457499 0.451580 0.457946 0.459684 0.457920 -0.917030 0.461367 -0.916365 0.457011 0.458095 0.458174 -0.912469 0.456277 -0.918431 0.462493 -0.915649 0.459560 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 8.9177 0.5425 0.5484 0.5421 0.5403 0.5421 8.9170 0.5386 8.9164 0.5430 0.5419 0.5418 8.9125 0.5437 8.9184 0.5375 8.9156 0.5404 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 -0.9177 0.4575 0.4516 0.4579 0.4597 0.4579 -0.9170 0.4614 -0.9164 0.4570 0.4581 0.4582 -0.9125 0.4563 -0.9184 0.4625 -0.9156 0.4596 1.6213 0.8203 0.7871 0.7749 0.7734 0.7748 1.6234 0.8152 1.6258 0.7757 0.7739 0.8175 1.6317 0.8209 1.6235 0.8124 1.6267 0.8149 1.6213 0.8203 0.7871 0.7749 0.7734 0.7748 1.6234 0.8152 1.6258 0.7757 0.7739 0.8175 1.6317 0.8209 1.6235 0.8124 1.6267 0.8149 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.6574 0.7706 0.1563 0.1639 0.7746 0.7734 0.7761 0.6547 0.7748 0.1604 0.1607 0.7765 0.6529 0.1632 0.6576 0.1621 0.6501 0.6578 0 1 0 2 0 17 1 8 3 14 4 12 5 16 6 7 6 10 6 15 7 12 8 9 8 11 11 14 12 13 13 16 14 15 16 17 -0.005651139 -457.674412545268 0.32689 -0.02985 0.29704 -0.31984 -0.00745 -0.32729 -1.08802 -0.03658 -1.12460 1.20834 3.07135 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:1.7252,-.5087,-.3486;1.6616,-.3222,.6159;1.2018,.1912,-.7535;.6937,2.6072,.5751;-.7988,.1018,-2.5425;.3915,-2.9087,-1.8104;-1.9469,.9759,.2524;-1.7393,.5018,-.5858;1.4582,.2053,2.2622;.7793,-.3734,2.6239;-2.0828,.2723,.895;.9705,1.0215,2.0002;-1.4621,-.3886,-2.0465;-.984,-1.1858,-1.7243;.1182,2.353,1.3038;-.6303,1.872,.8754;-.0037,-2.473,-1.0491;.6876,-1.8435,-.7405; 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 287.2081377051 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 3.316e-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 0.009 sec Total time needed 0.014 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:1.7252,-.5087,-.3486;1.6616,-.3222,.6159;1.2018,.1912,-.7535;.6937,2.6072,.5751;-.7988,.1018,-2.5425;.3915,-2.9087,-1.8104;-1.9469,.9759,.2524;-1.7393,.5018,-.5858;1.4582,.2053,2.2622;.7793,-.3734,2.6239;-2.0828,.2723,.895;.9705,1.0215,2.0002;-1.4621,-.3886,-2.0465;-.984,-1.1858,-1.7243;.1182,2.353,1.3038;-.6303,1.872,.8754;-.0037,-2.473,-1.0491;.6876,-1.8435,-.7405; 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 1337 GEPOL Volume 713.6361 GEPOL Surface-area 604.2387 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.2s -457.71274575 287.20813771 -744.92088345 -1201.98440280 457.06351935 -0.07013742 -912.59224513 454.87949939 2.00622856 29.999986123464 29.999986123464 59.999972246928 -30.070277444011 -2.676549180367 -32.746826624378 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 -530.1007 -530.0517 -530.0417 -530.0376 -530.0231 -530.0200 -30.4390 -30.2074 -30.1802 -29.7532 -29.7361 -29.5238 -15.9854 -15.9674 -15.8626 -15.7426 -15.7001 -15.6675 -13.0534 -12.7163 -12.5410 -12.1208 -11.9413 -11.8140 -10.0405 -10.0122 -9.9936 -9.9386 -9.8790 -9.7974 2.7192 4.2376 4.7987 4.9999 5.4309 6.4259 7.9451 8.1593 8.2855 9.1379 9.4912 10.0775 22.2231 22.7831 22.9523 23.5596 23.8675 24.2407 25.3120 25.6167 25.9897 26.2499 26.4214 26.5631 27.4387 27.7667 28.0498 28.5715 28.9564 29.8184 31.2108 31.5923 31.7768 32.2513 32.4107 32.8678 33.3113 33.9543 34.2595 35.5747 36.3675 39.5778 46.0105 48.0161 48.0587 48.2140 48.3345 48.3510 48.4644 48.6281 48.7004 48.7794 48.8188 48.8305 48.9729 49.0029 49.3288 49.3875 49.4966 49.6139 51.1087 52.3455 53.1161 53.9293 54.3060 54.5811 67.8114 68.3807 68.6047 68.8553 69.0437 69.3845 74.4716 74.5904 74.8989 74.9682 75.2356 75.3282 686.3554 690.5051 690.7633 694.9172 695.3804 696.1908 -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 -0.917307 0.457030 0.451807 0.457919 0.459694 0.457940 -0.917078 0.460992 -0.916014 0.457183 0.458044 0.458148 -0.912420 0.456260 -0.918029 0.462175 -0.915863 0.459521 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 8.9173 0.5430 0.5482 0.5421 0.5403 0.5421 8.9171 0.5390 8.9160 0.5428 0.5420 0.5419 8.9124 0.5437 8.9180 0.5378 8.9159 0.5405 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 -0.9173 0.4570 0.4518 0.4579 0.4597 0.4579 -0.9171 0.4610 -0.9160 0.4572 0.4580 0.4581 -0.9124 0.4563 -0.9180 0.4622 -0.9159 0.4595 1.6214 0.8207 0.7867 0.7750 0.7733 0.7748 1.6231 0.8157 1.6264 0.7755 0.7739 0.8176 1.6318 0.8209 1.6242 0.8130 1.6263 0.8148 1.6214 0.8207 0.7867 0.7750 0.7733 0.7748 1.6231 0.8157 1.6264 0.7755 0.7739 0.8176 1.6318 0.8209 1.6242 0.8130 1.6263 0.8148 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.6575 0.7707 0.1562 0.1642 0.7745 0.7733 0.7761 0.6549 0.7748 0.1600 0.1608 0.7763 0.6537 0.1624 0.6581 0.1617 0.6513 0.6579 0 1 0 2 0 17 1 8 3 14 4 12 5 16 6 7 6 10 6 15 7 12 8 9 8 11 11 14 12 13 13 16 14 15 16 17 -0.005651144 -457.674563527615 0.31056 -0.02823 0.28233 -0.32768 -0.00811 -0.33579 -1.09846 -0.03541 -1.13387 1.21578 3.09028 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:1.7289,-.512,-.3447;1.6722,-.3186,.6185;1.2116,.1914,-.7505;.689,2.5952,.5592;-.7967,.1094,-2.532;.3876,-2.9061,-1.8121;-1.9522,.9742,.2538;-1.7457,.5062,-.5879;1.4571,.2065,2.2672;.7766,-.3753,2.6186;-2.0803,.2689,.8947;.971,1.0225,2.0024;-1.4638,-.3874,-2.0476;-.9854,-1.1833,-1.7231;.1184,2.3536,1.2955;-.6319,1.8668,.8796;-.0045,-2.4713,-1.0483;.688,-1.8426,-.7404; 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 287.1216586629 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 3.321e-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:1.7289,-.512,-.3447;1.6722,-.3186,.6185;1.2116,.1914,-.7505;.689,2.5952,.5592;-.7967,.1094,-2.532;.3876,-2.9061,-1.8121;-1.9522,.9742,.2538;-1.7457,.5062,-.5879;1.4571,.2065,2.2672;.7766,-.3753,2.6186;-2.0803,.2689,.8947;.971,1.0225,2.0024;-1.4638,-.3874,-2.0476;-.9854,-1.1833,-1.7231;.1184,2.3536,1.2955;-.6319,1.8668,.8796;-.0045,-2.4713,-1.0483;.688,-1.8426,-.7404; 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 1336 GEPOL Volume 713.6994 GEPOL Surface-area 604.4493 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.2s -457.71272332 287.12165866 -744.83438198 -1201.78958555 456.95520357 -0.07042654 -912.59655989 454.88383658 2.00621892 29.999987759707 29.999987759707 59.999975519413 -30.070847311427 -2.676494537964 -32.747341849391 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 -530.0995 -530.0537 -530.0383 -530.0369 -530.0255 -530.0200 -30.4406 -30.2098 -30.1837 -29.7571 -29.7401 -29.5300 -15.9852 -15.9726 -15.8653 -15.7504 -15.7060 -15.6665 -13.0483 -12.7187 -12.5380 -12.1263 -11.9376 -11.8224 -10.0375 -10.0104 -9.9998 -9.9371 -9.8825 -9.8006 2.7113 4.2407 4.7869 5.0030 5.4409 6.4484 7.9352 8.1708 8.2835 9.1299 9.4771 10.0721 22.2350 22.7876 22.9518 23.5606 23.8654 24.2460 25.3057 25.6319 25.9987 26.2616 26.4313 26.5457 27.4422 27.7632 28.0501 28.5610 28.9574 29.8104 31.2095 31.5852 31.7624 32.2466 32.3890 32.8738 33.3364 33.9195 34.2791 35.6006 36.3960 39.6069 45.9964 48.0121 48.0595 48.2153 48.3290 48.3477 48.4592 48.6316 48.7055 48.7774 48.8124 48.8275 48.9703 49.0020 49.3251 49.3856 49.4968 49.6098 51.0955 52.3562 53.1127 53.9383 54.3110 54.5822 67.8063 68.3809 68.5918 68.8320 69.0313 69.3683 74.4435 74.5996 74.8689 74.9674 75.2375 75.3884 686.3470 690.5186 690.7594 694.9008 695.3573 696.1720 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 -0.916980 0.456885 0.452073 0.457856 0.459655 0.457930 -0.917111 0.460779 -0.915783 0.457274 0.458099 0.458046 -0.912417 0.456126 -0.918033 0.461933 -0.915887 0.459556 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 8.9170 0.5431 0.5479 0.5421 0.5403 0.5421 8.9171 0.5392 8.9158 0.5427 0.5419 0.5420 8.9124 0.5439 8.9180 0.5381 8.9159 0.5404 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 -0.9170 0.4569 0.4521 0.4579 0.4597 0.4579 -0.9171 0.4608 -0.9158 0.4573 0.4581 0.4580 -0.9124 0.4561 -0.9180 0.4619 -0.9159 0.4596 1.6219 0.8208 0.7863 0.7751 0.7733 0.7748 1.6231 0.8159 1.6267 0.7754 0.7738 0.8177 1.6318 0.8211 1.6240 0.8134 1.6262 0.8148 1.6219 0.8208 0.7863 0.7751 0.7733 0.7748 1.6231 0.8159 1.6267 0.7754 0.7738 0.8177 1.6318 0.8211 1.6240 0.8134 1.6262 0.8148 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.6582 0.7707 0.1561 0.1637 0.7746 0.7733 0.7760 0.6553 0.7747 0.1599 0.1607 0.7762 0.6546 0.1616 0.6584 0.1616 0.6519 0.6579 0 1 0 2 0 17 1 8 3 14 4 12 5 16 6 7 6 10 6 15 7 12 8 9 8 11 11 14 12 13 13 16 14 15 16 17 -0.005649929 -457.674599418252 0.32273 -0.02570 0.29703 -0.32673 -0.01039 -0.33712 -1.10261 -0.03491 -1.13752 1.22304 3.10873 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:1.7442,-.5178,-.3373;1.6859,-.3233,.6253;1.2377,.1934,-.7438;.6828,2.5634,.5186;-.7892,.1302,-2.5077;.3801,-2.8968,-1.8149;-1.9687,.9671,.26;-1.7607,.5067,-.5848;1.4552,.2105,2.2776;.7708,-.3791,2.6081;-2.079,.2594,.9014;.9702,1.0236,2.0057;-1.4654,-.3795,-2.049;-.9878,-1.1744,-1.7217;.1207,2.3521,1.2714;-.6407,1.8648,.8793;-.0058,-2.4635,-1.0472;.6897,-1.8387,-.7383; 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 286.9053768445 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 3.339e-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 0.011 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:1.7442,-.5178,-.3373;1.6859,-.3233,.6253;1.2377,.1934,-.7438;.6828,2.5634,.5186;-.7892,.1302,-2.5077;.3801,-2.8968,-1.8149;-1.9687,.9671,.26;-1.7607,.5067,-.5848;1.4552,.2105,2.2776;.7708,-.3791,2.6081;-2.079,.2594,.9014;.9702,1.0236,2.0057;-1.4654,-.3795,-2.049;-.9878,-1.1744,-1.7217;.1207,2.3521,1.2714;-.6407,1.8648,.8793;-.0058,-2.4635,-1.0472;.6897,-1.8387,-.7383; 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 1338 GEPOL Volume 714.0500 GEPOL Surface-area 605.2468 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.2s -457.71263741 286.90537684 -744.61801425 -1201.31812244 456.70010819 -0.07116637 -912.59585486 454.88321745 2.00622010 29.999998350662 29.999998350662 59.999996701323 -30.070560433261 -2.676231674263 -32.746792107523 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 -530.1017 -530.0664 -530.0356 -530.0337 -530.0323 -530.0250 -30.4387 -30.2103 -30.1835 -29.7611 -29.7429 -29.5366 -15.9778 -15.9625 -15.8608 -15.7604 -15.7044 -15.6701 -13.0352 -12.7165 -12.5341 -12.1362 -11.9403 -11.8402 -10.0382 -10.0062 -10.0057 -9.9392 -9.8846 -9.8028 2.6868 4.2445 4.7468 5.0022 5.4547 6.4878 7.8987 8.1861 8.2877 9.1053 9.4349 10.0507 22.2581 22.8011 22.9470 23.5669 23.8833 24.2410 25.2936 25.6474 26.0061 26.2720 26.4451 26.5281 27.4366 27.7578 28.0504 28.5473 28.9669 29.7857 31.1916 31.5500 31.7174 32.2250 32.3423 32.8798 33.3820 33.8445 34.3082 35.6509 36.4291 39.6845 45.9638 48.0034 48.0595 48.2185 48.3207 48.3445 48.4508 48.6351 48.7155 48.7761 48.8072 48.8327 48.9636 49.0052 49.3183 49.3831 49.5001 49.6018 51.0699 52.3622 53.0945 53.9646 54.3206 54.5619 67.7508 68.3450 68.5340 68.7672 68.9779 69.3187 74.3986 74.6030 74.7967 74.8809 75.1758 75.4154 686.3206 690.5304 690.7409 694.8562 695.2913 696.1079 -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 -0.916221 0.456503 0.452641 0.457730 0.459584 0.457992 -0.917121 0.460264 -0.915279 0.457350 0.458056 0.457762 -0.912508 0.456049 -0.917758 0.461245 -0.915828 0.459539 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 8.9162 0.5435 0.5474 0.5423 0.5404 0.5420 8.9171 0.5397 8.9153 0.5426 0.5419 0.5422 8.9125 0.5440 8.9178 0.5388 8.9158 0.5405 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 -0.9162 0.4565 0.4526 0.4577 0.4596 0.4580 -0.9171 0.4603 -0.9153 0.4574 0.4581 0.4578 -0.9125 0.4560 -0.9178 0.4612 -0.9158 0.4595 1.6229 0.8210 0.7855 0.7753 0.7734 0.7747 1.6228 0.8165 1.6270 0.7754 0.7739 0.8179 1.6315 0.8212 1.6240 0.8143 1.6262 0.8148 1.6229 0.8210 0.7855 0.7753 0.7734 0.7747 1.6228 0.8165 1.6270 0.7754 0.7739 0.8179 1.6315 0.8212 1.6240 0.8143 1.6262 0.8148 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.6598 0.7706 0.1556 0.1623 0.7746 0.7734 0.7759 0.6559 0.7746 0.1593 0.1607 0.7761 0.6568 0.1598 0.6588 0.1613 0.6536 0.6584 0 1 0 2 0 17 1 8 3 14 4 12 5 16 6 7 6 10 6 15 7 12 8 9 8 11 11 14 12 13 13 16 14 15 16 17 -0.005647167 -457.674639549090 0.33265 -0.01987 0.31277 -0.34000 -0.01485 -0.35485 -1.10185 -0.03457 -1.13641 1.23092 3.12876 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:1.7503,-.5195,-.3351;1.6913,-.3251,.6272;1.2475,.1941,-.7422;.6837,2.5519,.5059;-.7864,.138,-2.5021;.3788,-2.8924,-1.8146;-1.9768,.9636,.2655;-1.7678,.5035,-.579;1.4531,.2102,2.2802;.7659,-.3782,2.6073;-2.0825,.255,.9072;.9701,1.0224,2.0028;-1.4633,-.3727,-2.0469;-.9865,-1.1688,-1.7212;.1209,2.3496,1.2602;-.6417,1.8623,.8711;-.0067,-2.4592,-1.047;.6899,-1.8366,-.7366; 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 286.9146703412 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 3.338e-02 Time for diagonalization 0.003 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 0.009 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:1.7503,-.5195,-.3351;1.6913,-.3251,.6272;1.2475,.1941,-.7422;.6837,2.5519,.5059;-.7864,.138,-2.5021;.3788,-2.8924,-1.8146;-1.9768,.9636,.2655;-1.7678,.5035,-.579;1.4531,.2102,2.2802;.7659,-.3782,2.6073;-2.0825,.255,.9072;.9701,1.0224,2.0028;-1.4633,-.3727,-2.0469;-.9865,-1.1688,-1.7212;.1209,2.3496,1.2602;-.6417,1.8623,.8711;-.0067,-2.4592,-1.047;.6899,-1.8366,-.7366; 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 1339 GEPOL Volume 714.0204 GEPOL Surface-area 605.2837 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.2s -457.71262751 286.91467034 -744.62729786 -1201.32866757 456.70136971 -0.07133388 -912.59962580 454.88699828 2.00621172 30.000001837756 30.000001837756 60.000003675512 -30.070922421947 -2.676205885789 -32.747128307737 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 -530.0969 -530.0695 -530.0374 -530.0357 -530.0352 -530.0287 -30.4407 -30.2130 -30.1856 -29.7642 -29.7462 -29.5405 -15.9787 -15.9563 -15.8620 -15.7603 -15.7070 -15.6732 -13.0343 -12.7158 -12.5358 -12.1386 -11.9426 -11.8473 -10.0387 -10.0086 -10.0076 -9.9387 -9.8873 -9.8057 2.6818 4.2481 4.7344 5.0013 5.4636 6.5001 7.8878 8.1913 8.2951 9.1007 9.4256 10.0489 22.2640 22.7985 22.9487 23.5644 23.8918 24.2414 25.2927 25.6538 26.0092 26.2798 26.4484 26.5235 27.4353 27.7606 28.0502 28.5481 28.9688 29.7851 31.1930 31.5424 31.7087 32.2329 32.3301 32.8829 33.3887 33.8264 34.3210 35.6616 36.4251 39.7070 45.9546 48.0085 48.0547 48.2166 48.3150 48.3412 48.4479 48.6328 48.7134 48.7759 48.8078 48.8339 48.9617 49.0065 49.3146 49.3821 49.4986 49.5983 51.0682 52.3687 53.0967 53.9746 54.3234 54.5413 67.7395 68.3439 68.5307 68.7753 68.9910 69.3181 74.3847 74.6088 74.7927 74.8624 75.1778 75.3832 686.3135 690.5330 690.7461 694.8510 695.2763 696.0953 -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 -0.916005 0.456410 0.452770 0.457698 0.459507 0.458050 -0.917085 0.460175 -0.915182 0.457361 0.458015 0.457625 -0.912502 0.456135 -0.917823 0.461078 -0.915782 0.459555 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 8.9160 0.5436 0.5472 0.5423 0.5405 0.5420 8.9171 0.5398 8.9152 0.5426 0.5420 0.5424 8.9125 0.5439 8.9178 0.5389 8.9158 0.5404 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 -0.9160 0.4564 0.4528 0.4577 0.4595 0.4580 -0.9171 0.4602 -0.9152 0.4574 0.4580 0.4576 -0.9125 0.4561 -0.9178 0.4611 -0.9158 0.4596 1.6232 0.8211 0.7854 0.7754 0.7734 0.7746 1.6228 0.8166 1.6270 0.7754 0.7740 0.8180 1.6314 0.8211 1.6238 0.8145 1.6263 0.8148 1.6232 0.8211 0.7854 0.7754 0.7734 0.7746 1.6228 0.8166 1.6270 0.7754 0.7740 0.8180 1.6314 0.8211 1.6238 0.8145 1.6263 0.8148 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.6604 0.7705 0.1554 0.1619 0.7746 0.7734 0.7759 0.6559 0.7747 0.1593 0.1608 0.7761 0.6573 0.1594 0.6588 0.1612 0.6538 0.6585 0 1 0 2 0 17 1 8 3 14 4 12 5 16 6 7 6 10 6 15 7 12 8 9 8 11 11 14 12 13 13 16 14 15 16 17 -0.005647732 -457.674660842195 0.33894 -0.01855 0.32039 -0.34802 -0.01674 -0.36476 -1.10576 -0.03524 -1.14100 1.23999 3.15181 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:1.7709,-.5217,-.3301;1.7038,-.3324,.6319;1.2728,.1945,-.7382;.687,2.5168,.4603;-.775,.165,-2.4809;.3731,-2.8801,-1.8123;-1.9987,.9529,.2848;-1.7904,.4964,-.5621;1.4448,.2093,2.2854;.7538,-.3775,2.6076;-2.0971,.2392,.9228;.963,1.0171,1.996;-1.4557,-.352,-2.0394;-.9801,-1.1495,-1.7148;.1261,2.3404,1.2225;-.6454,1.8537,.848;-.0075,-2.4449,-1.0436;.6946,-1.8286,-.7351; 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 287.0418796352 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 0.003 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 0.010 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" 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:1.7709,-.5217,-.3301;1.7038,-.3324,.6319;1.2728,.1945,-.7382;.687,2.5168,.4603;-.775,.165,-2.4809;.3731,-2.8801,-1.8123;-1.9987,.9529,.2848;-1.7904,.4964,-.5621;1.4448,.2093,2.2854;.7538,-.3775,2.6076;-2.0971,.2392,.9228;.963,1.0171,1.996;-1.4557,-.352,-2.0394;-.9801,-1.1495,-1.7148;.1261,2.3404,1.2225;-.6454,1.8537,.848;-.0075,-2.4449,-1.0436;.6946,-1.8286,-.7351; 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 1341 GEPOL Volume 714.0143 GEPOL Surface-area 605.5175 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.2s -457.71260760 287.04187964 -744.75448723 -1201.56292775 456.80844052 -0.07177788 -912.59879250 454.88618490 2.00621347 30.000011715892 30.000011715892 60.000023431784 -30.070710477053 -2.676096505256 -32.746806982309 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 -530.0929 -530.0743 -530.0397 -530.0390 -530.0354 -530.0264 -30.4409 -30.2128 -30.1855 -29.7665 -29.7478 -29.5438 -15.9763 -15.9255 -15.8602 -15.7577 -15.7149 -15.6778 -13.0308 -12.7099 -12.5351 -12.1406 -11.9542 -11.8564 -10.0371 -10.0144 -10.0091 -9.9352 -9.8927 -9.8041 2.6662 4.2594 4.6980 4.9964 5.4835 6.5385 7.8567 8.2069 8.3259 9.0895 9.3946 10.0418 22.2842 22.7903 22.9517 23.5564 23.9214 24.2453 25.2950 25.6675 26.0119 26.2864 26.4530 26.5066 27.4263 27.7716 28.0596 28.5445 28.9863 29.7747 31.1991 31.5207 31.7049 32.2437 32.2931 32.9162 33.4163 33.7736 34.3537 35.6914 36.4227 39.7503 45.9371 48.0209 48.0440 48.2127 48.3041 48.3456 48.4437 48.6283 48.7132 48.7715 48.8133 48.8449 48.9623 49.0165 49.3080 49.3816 49.4965 49.5917 51.0762 52.4021 53.0989 53.9943 54.3284 54.4679 67.7072 68.3242 68.5078 68.7980 69.0435 69.3076 74.3427 74.6134 74.7478 74.8282 75.1792 75.2738 686.2974 690.5536 690.7515 694.8480 695.2295 696.0584 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 -0.915500 0.456200 0.453077 0.457566 0.459477 0.458165 -0.916835 0.459986 -0.914971 0.457249 0.457929 0.457312 -0.912679 0.456270 -0.917982 0.460658 -0.915375 0.459453 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 8.9155 0.5438 0.5469 0.5424 0.5405 0.5418 8.9168 0.5400 8.9150 0.5428 0.5421 0.5427 8.9127 0.5437 8.9180 0.5393 8.9154 0.5405 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 -0.9155 0.4562 0.4531 0.4576 0.4595 0.4582 -0.9168 0.4600 -0.9150 0.4572 0.4579 0.4573 -0.9127 0.4563 -0.9180 0.4607 -0.9154 0.4595 1.6238 0.8212 0.7851 0.7756 0.7735 0.7745 1.6231 0.8166 1.6270 0.7755 0.7742 0.8183 1.6311 0.8209 1.6233 0.8148 1.6268 0.8149 1.6238 0.8212 0.7851 0.7756 0.7735 0.7745 1.6231 0.8166 1.6270 0.7755 0.7742 0.8183 1.6311 0.8209 1.6233 0.8148 1.6268 0.8149 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.6617 0.7702 0.1551 0.1607 0.7745 0.7734 0.7758 0.6559 0.7750 0.1597 0.1610 0.7763 0.6586 0.1584 0.6584 0.1614 0.6539 0.6590 0 1 0 2 0 17 1 8 3 14 4 12 5 16 6 7 6 10 6 15 7 12 8 9 8 11 11 14 12 13 13 16 14 15 16 17 -0.005653558 -457.674690475646 0.33315 -0.01674 0.31642 -0.37725 -0.02171 -0.39896 -1.11226 -0.03707 -1.14933 1.25708 3.19524 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:1.7782,-.5222,-.3277;1.7076,-.3331,.634;1.2843,.1961,-.7376;.6871,2.4935,.4363;-.7706,.1806,-2.4661;.3711,-2.8744,-1.8116;-2.0077,.9486,.2926;-1.7942,.4949,-.5547;1.4394,.2076,2.2884;.7418,-.3746,2.6055;-2.0997,.2331,.9297;.9649,1.0167,1.9891;-1.4534,-.3431,-2.0344;-.9775,-1.1414,-1.7123;.1272,2.3348,1.2042;-.6496,1.8461,.8425;-.0075,-2.438,-1.0424;.6986,-1.8266,-.7328; 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 287.1961192449 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 3.329e-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:1.7782,-.5222,-.3277;1.7076,-.3331,.634;1.2843,.1961,-.7376;.6871,2.4935,.4363;-.7706,.1806,-2.4661;.3711,-2.8744,-1.8116;-2.0077,.9486,.2926;-1.7942,.4949,-.5547;1.4394,.2076,2.2884;.7418,-.3746,2.6055;-2.0997,.2331,.9297;.9649,1.0167,1.9891;-1.4534,-.3431,-2.0344;-.9775,-1.1414,-1.7123;.1272,2.3348,1.2042;-.6496,1.8461,.8425;-.0075,-2.438,-1.0424;.6986,-1.8266,-.7328; 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 1339 GEPOL Volume 714.0815 GEPOL Surface-area 605.7126 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.2s -457.71265148 287.19611924 -744.90877072 -1201.85555820 456.94678747 -0.07223231 -912.59462526 454.88197378 2.00622288 30.000011764031 30.000011764031 60.000023528061 -30.070033846313 -2.676063970721 -32.746097817034 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 -530.0969 -530.0788 -530.0426 -530.0397 -530.0392 -530.0252 -30.4401 -30.2097 -30.1846 -29.7642 -29.7444 -29.5402 -15.9727 -15.9169 -15.8617 -15.7519 -15.7199 -15.6769 -13.0271 -12.7078 -12.5321 -12.1422 -11.9562 -11.8627 -10.0373 -10.0112 -10.0087 -9.9354 -9.8924 -9.8042 2.6523 4.2611 4.6730 4.9975 5.4952 6.5610 7.8401 8.2161 8.3481 9.0861 9.3842 10.0431 22.2913 22.7848 22.9506 23.5542 23.9222 24.2383 25.2899 25.6773 26.0091 26.2809 26.4543 26.4921 27.4204 27.7762 28.0482 28.5505 28.9939 29.7666 31.1931 31.5113 31.7085 32.2488 32.2885 32.9336 33.4283 33.7525 34.3857 35.7153 36.4408 39.7812 45.9317 48.0220 48.0467 48.2143 48.2978 48.3518 48.4456 48.6276 48.7168 48.7702 48.8133 48.8503 48.9636 49.0235 49.3132 49.3898 49.4990 49.5939 51.0685 52.4026 53.0947 54.0002 54.3238 54.4335 67.6860 68.3224 68.4921 68.7847 69.0103 69.2897 74.3040 74.6237 74.7357 74.8006 75.1754 75.3081 686.2858 690.5646 690.7631 694.8544 695.2233 696.0647 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 -0.915330 0.456044 0.453303 0.457505 0.459543 0.458218 -0.916745 0.459962 -0.914992 0.457224 0.457935 0.457146 -0.912763 0.456419 -0.918230 0.460520 -0.915289 0.459528 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 8.9153 0.5440 0.5467 0.5425 0.5405 0.5418 8.9167 0.5400 8.9150 0.5428 0.5421 0.5429 8.9128 0.5436 8.9182 0.5395 8.9153 0.5405 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 -0.9153 0.4560 0.4533 0.4575 0.4595 0.4582 -0.9167 0.4600 -0.9150 0.4572 0.4579 0.4571 -0.9128 0.4564 -0.9182 0.4605 -0.9153 0.4595 1.6241 0.8213 0.7850 0.7758 0.7735 0.7745 1.6234 0.8166 1.6268 0.7756 0.7742 0.8184 1.6310 0.8207 1.6230 0.8151 1.6271 0.8148 1.6241 0.8213 0.7850 0.7758 0.7735 0.7745 1.6234 0.8166 1.6268 0.7756 0.7742 0.8184 1.6310 0.8207 1.6230 0.8151 1.6271 0.8148 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.6622 0.7700 0.1549 0.1603 0.7744 0.7733 0.7757 0.6554 0.7750 0.1605 0.1615 0.7763 0.6587 0.1584 0.6581 0.1616 0.6534 0.6591 0 1 0 2 0 17 1 8 3 14 4 12 5 16 6 7 6 10 6 15 7 12 8 9 8 11 11 14 12 13 13 16 14 15 16 17 -0.005663351 -457.674706170702 0.34231 -0.01758 0.32474 -0.38648 -0.02485 -0.41133 -1.11493 -0.03932 -1.15425 1.26765 3.22211 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:1.7782,-.5222,-.3277;1.7076,-.3331,.634;1.2843,.1961,-.7376;.6871,2.4935,.4363;-.7706,.1806,-2.4661;.3711,-2.8744,-1.8116;-2.0077,.9486,.2926;-1.7942,.4949,-.5547;1.4394,.2076,2.2884;.7418,-.3746,2.6055;-2.0997,.2331,.9297;.9649,1.0167,1.9891;-1.4534,-.3431,-2.0344;-.9775,-1.1414,-1.7123;.1272,2.3348,1.2042;-.6496,1.8461,.8425;-.0075,-2.438,-1.0424;.6986,-1.8266,-.7328; 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 287.1961192449 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 3.329e-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:1.7782,-.5222,-.3277;1.7076,-.3331,.634;1.2843,.1961,-.7376;.6871,2.4935,.4363;-.7706,.1806,-2.4661;.3711,-2.8744,-1.8116;-2.0077,.9486,.2926;-1.7942,.4949,-.5547;1.4394,.2076,2.2884;.7418,-.3746,2.6055;-2.0997,.2331,.9297;.9649,1.0167,1.9891;-1.4534,-.3431,-2.0344;-.9775,-1.1414,-1.7123;.1272,2.3348,1.2042;-.6496,1.8461,.8425;-.0075,-2.438,-1.0424;.6986,-1.8266,-.7328; 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 1339 GEPOL Volume 714.0815 GEPOL Surface-area 605.7126 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.2s -457.71262839 287.19611924 -744.90874763 -1201.85440759 456.94565996 -0.07222966 -912.59316712 454.88053874 2.00622601 30.000011762087 30.000011762087 60.000023524173 -30.069991715041 -2.676062410314 -32.746054125355 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 -530.0937 -530.0784 -530.0431 -530.0377 -530.0355 -530.0209 -30.4395 -30.2088 -30.1842 -29.7632 -29.7440 -29.5394 -15.9725 -15.9162 -15.8609 -15.7513 -15.7193 -15.6766 -13.0265 -12.7075 -12.5311 -12.1410 -11.9561 -11.8616 -10.0369 -10.0104 -10.0079 -9.9346 -9.8923 -9.8029 2.6525 4.2615 4.6733 4.9977 5.4956 6.5612 7.8403 8.2163 8.3483 9.0865 9.3843 10.0434 22.2916 22.7850 22.9509 23.5544 23.9225 24.2386 25.2900 25.6785 26.0098 26.2815 26.4547 26.4926 27.4208 27.7767 28.0486 28.5509 28.9944 29.7670 31.1936 31.5118 31.7091 32.2494 32.2894 32.9340 33.4292 33.7530 34.3865 35.7157 36.4413 39.7816 45.9323 48.0226 48.0471 48.2146 48.2984 48.3525 48.4461 48.6277 48.7176 48.7708 48.8136 48.8512 48.9639 49.0239 49.3138 49.3905 49.4994 49.5944 51.0689 52.4030 53.0952 54.0008 54.3242 54.4340 67.6862 68.3228 68.4928 68.7853 69.0111 69.2898 74.3044 74.6243 74.7359 74.8008 75.1758 75.3088 686.2876 690.5666 690.7649 694.8566 695.2246 696.0669 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 -0.915324 0.456035 0.453302 0.457465 0.459523 0.458222 -0.916729 0.459954 -0.914943 0.457194 0.457925 0.457125 -0.912722 0.456408 -0.918178 0.460510 -0.915296 0.459529 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 8.9153 0.5440 0.5467 0.5425 0.5405 0.5418 8.9167 0.5400 8.9149 0.5428 0.5421 0.5429 8.9127 0.5436 8.9182 0.5395 8.9153 0.5405 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 -0.9153 0.4560 0.4533 0.4575 0.4595 0.4582 -0.9167 0.4600 -0.9149 0.4572 0.4579 0.4571 -0.9127 0.4564 -0.9182 0.4605 -0.9153 0.4595 1.6241 0.8213 0.7850 0.7758 0.7735 0.7745 1.6234 0.8166 1.6268 0.7756 0.7742 0.8184 1.6311 0.8207 1.6231 0.8151 1.6271 0.8148 1.6241 0.8213 0.7850 0.7758 0.7735 0.7745 1.6234 0.8166 1.6268 0.7756 0.7742 0.8184 1.6311 0.8207 1.6231 0.8151 1.6271 0.8148 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.6622 0.7700 0.1549 0.1603 0.7744 0.7734 0.7757 0.6554 0.7750 0.1605 0.1615 0.7763 0.6587 0.1584 0.6581 0.1615 0.6534 0.6591 0 1 0 2 0 17 1 8 3 14 4 12 5 16 6 7 6 10 6 15 7 12 8 9 8 11 11 14 12 13 13 16 14 15 16 17 -0.005663351 -457.674683076790 0.34231 -0.01768 0.32464 -0.38648 -0.02478 -0.41127 -1.11493 -0.03933 -1.15425 1.26761 3.22200