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 O H H H H H O H O H H H O H O H O H H 1 2 2 2 2 2 1 2 1 2 2 2 1 2 1 2 1 2 2 95.9964 AuxInfo=1/0/N:1;15;13;17;7;9/CRV:1.3;;;;;/rA:19nO3HHHHHOHOHHHOHOHOHH/rB:s1;s1;;;;;s7;;s9;s7;s9;s5;s13;s4;s15;s6;s17;s1;/rC:-.1646,-1.0836,.5283;-.6439,-.3173,.0146;.8569,-.9576,.3964;1.3091,1.6386,-1.4967;-.1093,-3.801,-.7984;-1.83,2.3848,1.8564;2.2915,-.6912,.1768;2.7069,-.5677,1.0382;-1.2626,.7894,-.7223;-1.6212,1.4634,-.091;2.2971,.204,-.2434;-2.0268,.455,-1.205;-.895,-3.3172,-.5183;-1.2771,-3.8609,.1803;2.1083,1.7428,-.9682;1.8294,2.2997,-.2334;-2.2017,2.6061,.9959;-1.787,3.4447,.7672;-.4415,-1.9695,.1174; 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 437 RIJ-ON(X) (HFX calculated with O(N)) on functions 437 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 1 Mult 1 NEL 60 Dim 116 ENuc 286.8341222609 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 20 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 2.455e-02 Time for diagonalization 0.005 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.019 sec Total time needed 0.024 sec 1 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/CRV:1.3;;;;;/rA:19nO3HHHHHOHOHHHOHOHOHH/rB:s1;s1;;;;;s7;;s9;s7;s9;s5;s13;s4;s15;s6;s17;s1;/rC:-.1689,-1.0854,.5287;-.6447,-.316,.0172;.8534,-.9539,.4092;1.3017,1.6391,-1.4896;-.1076,-3.8007,-.7984;-1.8322,2.3834,1.8571;2.2891,-.6929,.1792;2.7063,-.5638,1.0384;-1.2618,.7905,-.7231;-1.6212,1.4636,-.0916;2.2971,.1983,-.2494;-2.0254,.4557,-1.2065;-.8952,-3.3197,-.5191;-1.2745,-3.8632,.1811;2.1073,1.7367,-.9705;1.8439,2.3076,-.2403;-2.2029,2.6063,.9965;-1.7873,3.4451,.7696;-.4388,-1.9683,.1066; 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 1401 GEPOL Volume 726.1004 GEPOL Surface-area 627.6952 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.2s -458.16060687 286.83412226 -744.99472913 -1191.44244999 446.44772085 -0.13698947 -913.39037017 455.22976329 2.00643816 29.999992452965 29.999992452965 59.999984905930 -30.105549807043 -2.678823601017 -32.784373408060 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 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 -531.4463 -530.9685 -530.6981 -530.6769 -530.6461 -530.6300 -31.9559 -30.9045 -30.8383 -30.7234 -30.3916 -30.2385 -17.3021 -17.1581 -16.4973 -16.4001 -16.3720 -16.2706 -16.2069 -13.8230 -13.1083 -12.9666 -12.5542 -12.3814 -11.9250 -10.9447 -10.6244 -10.5326 -10.4831 -10.3994 2.9461 3.7199 3.9282 4.7478 4.9444 6.0635 6.1406 6.2656 6.9667 8.4219 8.7743 10.0634 10.3354 21.2557 21.3523 21.8692 22.9208 23.0992 23.6397 24.1813 24.5935 25.0529 25.4337 25.5157 26.1404 26.2689 27.0423 27.2878 27.8876 28.1735 28.5068 29.2660 31.0401 31.2525 31.5741 31.5894 31.9081 32.2152 32.6514 32.9510 33.9837 34.9994 37.3253 38.2329 46.1296 46.6568 46.7267 47.4601 47.5636 47.7648 47.8598 47.9519 47.9746 48.0737 48.2397 48.2779 48.3126 48.5422 48.6832 48.9160 49.0293 49.7249 49.9939 51.4236 52.8647 53.2137 53.5832 64.8053 64.9297 64.9445 68.4701 69.0184 72.1627 72.4030 72.4216 73.2362 74.6784 75.1895 78.0912 79.3479 686.2471 688.2122 689.4722 693.3544 694.9612 698.1797 1.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 O H H H H H O H O H H H O H O H O H H -0.908654 0.510183 0.506891 0.469251 0.484507 0.476019 -0.900209 0.476196 -0.903249 0.481246 0.476995 0.477256 -0.858118 0.484820 -0.865942 0.474142 -0.864887 0.476296 0.507257 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 O H H H H H O H O H H H O H O H O H H 8.9087 0.4898 0.4931 0.5307 0.5155 0.5240 8.9002 0.5238 8.9032 0.5188 0.5230 0.5227 8.8581 0.5152 8.8659 0.5259 8.8649 0.5237 0.4927 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 1.0000 -0.9087 0.5102 0.5069 0.4693 0.4845 0.4760 -0.9002 0.4762 -0.9032 0.4812 0.4770 0.4773 -0.8581 0.4848 -0.8659 0.4741 -0.8649 0.4763 0.5073 1.6729 0.7640 0.7692 0.7702 0.7501 0.7578 1.6716 0.7583 1.6708 0.7932 0.7968 0.7574 1.7193 0.7497 1.6916 0.7597 1.6955 0.7574 0.7700 1.6729 0.7640 0.7692 0.7702 0.7501 0.7578 1.6716 0.7583 1.6708 0.7932 0.7968 0.7574 1.7193 0.7497 1.6916 0.7597 1.6955 0.7574 0.7700 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.5244 0.5255 0.5645 0.2375 0.2426 0.7562 0.7506 0.7590 0.7583 0.6371 0.6276 0.7567 0.1646 0.1590 0.7504 0.2042 0.7606 0.7588 0 1 0 2 0 18 1 8 2 6 3 14 4 12 5 16 6 7 6 10 8 9 8 11 9 16 10 14 12 13 12 18 14 15 16 17 -0.005292509 -458.125532425386 -0.36500 -0.13814 -0.50315 0.28873 -0.45186 -0.16313 1.15837 0.15138 1.30975 1.41252 3.59033 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 O H H H H H O H O H H H O H O H O H H 1 2 2 2 2 2 1 2 1 2 2 2 1 2 1 2 1 2 2 95.9964 AuxInfo=1/0/N:1;15;13;17;7;9/CRV:1.3;;;;;/rA:19nO3HHHHHOHOHHHOHOHOHH/rB:s1;s1;;;;;s7;;s9;s7;s9;s5;s13;s4;s15;s6;s17;s1;/rC:-.1709,-1.085,.5298;-.6457,-.3183,.0144;.8507,-.9558,.4053;1.29,1.6384,-1.4802;-.1036,-3.796,-.8001;-1.8352,2.3816,1.8585;2.2889,-.6931,.1841;2.7023,-.5591,1.0439;-1.2622,.7916,-.724;-1.6217,1.4631,-.0913;2.2967,.196,-.249;-2.0254,.4577,-1.2085;-.894,-3.3197,-.5208;-1.2715,-3.8669,.1776;2.1071,1.7282,-.9776;1.8681,2.3179,-.2527;-2.2046,2.6067,.998;-1.7872,3.4453,.7733;-.4434,-1.9704,.1142; 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 437 RIJ-ON(X) (HFX calculated with O(N)) on functions 437 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 1 Mult 1 NEL 60 Dim 116 ENuc 286.8014639050 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 2.459e-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 0.012 sec 1 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/CRV:1.3;;;;;/rA:19nO3HHHHHOHOHHHOHOHOHH/rB:s1;s1;;;;;s7;;s9;s7;s9;s5;s13;s4;s15;s6;s17;s1;/rC:-.1709,-1.085,.5298;-.6457,-.3183,.0144;.8507,-.9558,.4053;1.29,1.6384,-1.4802;-.1036,-3.796,-.8001;-1.8352,2.3816,1.8585;2.2889,-.6931,.1841;2.7023,-.5591,1.0439;-1.2622,.7916,-.724;-1.6217,1.4631,-.0913;2.2967,.196,-.249;-2.0254,.4577,-1.2085;-.894,-3.3197,-.5208;-1.2715,-3.8669,.1776;2.1071,1.7282,-.9776;1.8681,2.3179,-.2527;-2.2046,2.6067,.998;-1.7872,3.4453,.7733;-.4434,-1.9704,.1142; 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 1399 GEPOL Volume 726.0507 GEPOL Surface-area 627.8016 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.2s -458.16064965 286.80146391 -744.96211356 -1191.38441544 446.42230188 -0.13683064 -913.39036952 455.22971987 2.00643835 29.999994397475 29.999994397475 59.999988794950 -30.105470847136 -2.678790502681 -32.784261349817 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 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 -531.4500 -530.9721 -530.6963 -530.6821 -530.6487 -530.6228 -31.9623 -30.9060 -30.8361 -30.7227 -30.3900 -30.2387 -17.3068 -17.1582 -16.4989 -16.4023 -16.3755 -16.2688 -16.1986 -13.8212 -13.1085 -12.9715 -12.5521 -12.3795 -11.9303 -10.9449 -10.6268 -10.5334 -10.4829 -10.3959 2.9481 3.7194 3.9249 4.7459 4.9409 6.0626 6.1432 6.2637 6.9663 8.4292 8.7753 10.0611 10.3281 21.2627 21.3555 21.8752 22.9148 23.1030 23.6384 24.1705 24.5883 25.0709 25.4483 25.5322 26.1412 26.2693 27.0481 27.2867 27.8824 28.1658 28.5003 29.2603 31.0467 31.2532 31.5698 31.5774 31.9110 32.2151 32.6924 32.9459 33.9737 35.0148 37.3055 38.2448 46.1285 46.6450 46.7242 47.4549 47.5660 47.7663 47.8653 47.9503 47.9763 48.0734 48.2382 48.2828 48.3170 48.5441 48.6854 48.9135 49.0283 49.7214 49.9907 51.4327 52.8735 53.2072 53.5852 64.7990 64.9282 64.9445 68.4861 69.0174 72.1693 72.4000 72.4035 73.2347 74.7182 75.1692 78.0735 79.3257 686.2446 688.2085 689.4765 693.3516 694.9554 698.1778 1.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 O H H H H H O H O H H H O H O H O H H -0.908151 0.510174 0.506849 0.469066 0.484505 0.475948 -0.900553 0.476033 -0.903011 0.481139 0.477159 0.477294 -0.858093 0.484856 -0.866032 0.474233 -0.864933 0.476230 0.507285 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 O H H H H H O H O H H H O H O H O H H 8.9082 0.4898 0.4932 0.5309 0.5155 0.5241 8.9006 0.5240 8.9030 0.5189 0.5228 0.5227 8.8581 0.5151 8.8660 0.5258 8.8649 0.5238 0.4927 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 1.0000 -0.9082 0.5102 0.5068 0.4691 0.4845 0.4759 -0.9006 0.4760 -0.9030 0.4811 0.4772 0.4773 -0.8581 0.4849 -0.8660 0.4742 -0.8649 0.4762 0.5073 1.6737 0.7640 0.7693 0.7706 0.7501 0.7578 1.6710 0.7585 1.6712 0.7933 0.7965 0.7573 1.7195 0.7496 1.6914 0.7596 1.6953 0.7575 0.7701 1.6737 0.7640 0.7693 0.7706 0.7501 0.7578 1.6710 0.7585 1.6712 0.7933 0.7965 0.7573 1.7195 0.7496 1.6914 0.7596 1.6953 0.7575 0.7701 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.5249 0.5260 0.5644 0.2371 0.2423 0.7559 0.7506 0.7590 0.7584 0.6368 0.6280 0.7566 0.1643 0.1590 0.7503 0.2044 0.7606 0.7588 0 1 0 2 0 18 1 8 2 6 3 14 4 12 5 16 6 7 6 10 8 9 8 11 9 16 10 14 12 13 12 18 14 15 16 17 -0.005289742 -458.125554650699 -0.35615 -0.13997 -0.49612 0.30617 -0.45366 -0.14750 1.16418 0.15159 1.31576 1.41391 3.59386 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 O H H H H H O H O H H H O H O H O H H 1 2 2 2 2 2 1 2 1 2 2 2 1 2 1 2 1 2 2 95.9964 AuxInfo=1/0/N:1;15;13;17;7;9/CRV:1.3;;;;;/rA:19nO3HHHHHOHOHHHOHOHOHH/rB:s1;s1;;;;;s7;;s9;s7;s9;s5;s13;s4;s15;s6;s17;s1;/rC:-.1713,-1.0855,.5303;-.6469,-.318,.017;.8499,-.9568,.4039;1.2895,1.637,-1.4798;-.1023,-3.795,-.801;-1.8359,2.3807,1.8592;2.2881,-.6917,.1844;2.7007,-.5601,1.0454;-1.2632,.7913,-.7239;-1.6221,1.4644,-.0927;2.2943,.1993,-.2446;-2.0265,.4579,-1.2087;-.8932,-3.3198,-.5212;-1.2698,-3.8677,.1772;2.1094,1.7282,-.9821;1.8745,2.3168,-.2562;-2.2051,2.6066,.9988;-1.7871,3.445,.7747;-.4447,-1.9704,.1142; 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 437 RIJ-ON(X) (HFX calculated with O(N)) on functions 437 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 1 Mult 1 NEL 60 Dim 116 ENuc 286.7621707916 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 2.462e-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 1 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/CRV:1.3;;;;;/rA:19nO3HHHHHOHOHHHOHOHOHH/rB:s1;s1;;;;;s7;;s9;s7;s9;s5;s13;s4;s15;s6;s17;s1;/rC:-.1713,-1.0855,.5303;-.6469,-.318,.017;.8499,-.9568,.4039;1.2895,1.637,-1.4798;-.1023,-3.795,-.801;-1.8359,2.3807,1.8592;2.2881,-.6917,.1844;2.7007,-.5601,1.0454;-1.2632,.7913,-.7239;-1.6221,1.4644,-.0927;2.2943,.1993,-.2446;-2.0265,.4579,-1.2087;-.8932,-3.3198,-.5212;-1.2698,-3.8677,.1772;2.1094,1.7282,-.9821;1.8745,2.3168,-.2562;-2.2051,2.6066,.9988;-1.7871,3.445,.7747;-.4447,-1.9704,.1142; 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 1400 GEPOL Volume 726.0774 GEPOL Surface-area 627.8495 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.2s -458.16065775 286.76217079 -744.92282854 -1191.30171010 446.37888156 -0.13697503 -913.39158713 455.23092939 2.00643570 29.999994943284 29.999994943284 59.999989886568 -30.105563753519 -2.678784992879 -32.784348746398 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 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 -531.4552 -530.9729 -530.6946 -530.6806 -530.6513 -530.6237 -31.9649 -30.9061 -30.8369 -30.7252 -30.3911 -30.2398 -17.3090 -17.1604 -16.4986 -16.4023 -16.3733 -16.2681 -16.2059 -13.8210 -13.1069 -12.9693 -12.5545 -12.3828 -11.9313 -10.9449 -10.6259 -10.5314 -10.4835 -10.4015 2.9487 3.7194 3.9241 4.7444 4.9419 6.0618 6.1441 6.2677 6.9659 8.4298 8.7748 10.0622 10.3231 21.2620 21.3558 21.8784 22.9159 23.1054 23.6395 24.1803 24.5952 25.0745 25.4489 25.5295 26.1422 26.2680 27.0478 27.2863 27.8808 28.1644 28.4955 29.2536 31.0475 31.2564 31.5650 31.5777 31.9136 32.2160 32.7008 32.9477 33.9742 35.0166 37.3020 38.2431 46.1274 46.6425 46.7230 47.4555 47.5616 47.7657 47.8669 47.9504 47.9750 48.0741 48.2364 48.2818 48.3171 48.5458 48.6799 48.9189 49.0261 49.7187 49.9883 51.4346 52.8755 53.2057 53.5881 64.8123 64.9273 64.9452 68.4968 69.0166 72.1675 72.4040 72.4060 73.2360 74.7165 75.1627 78.0715 79.3145 686.2443 688.2083 689.4815 693.3563 694.9599 698.1704 1.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 O H H H H H O H O H H H O H O H O H H -0.908124 0.510184 0.506865 0.469092 0.484512 0.475922 -0.900611 0.476037 -0.903041 0.481126 0.477176 0.477307 -0.858075 0.484878 -0.865977 0.474130 -0.864938 0.476219 0.507318 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 O H H H H H O H O H H H O H O H O H H 8.9081 0.4898 0.4931 0.5309 0.5155 0.5241 8.9006 0.5240 8.9030 0.5189 0.5228 0.5227 8.8581 0.5151 8.8660 0.5259 8.8649 0.5238 0.4927 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 1.0000 -0.9081 0.5102 0.5069 0.4691 0.4845 0.4759 -0.9006 0.4760 -0.9030 0.4811 0.4772 0.4773 -0.8581 0.4849 -0.8660 0.4741 -0.8649 0.4762 0.5073 1.6738 0.7641 0.7692 0.7706 0.7501 0.7578 1.6709 0.7585 1.6711 0.7933 0.7965 0.7573 1.7196 0.7496 1.6914 0.7597 1.6953 0.7575 0.7701 1.6738 0.7641 0.7692 0.7706 0.7501 0.7578 1.6709 0.7585 1.6711 0.7933 0.7965 0.7573 1.7196 0.7496 1.6914 0.7597 1.6953 0.7575 0.7701 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.5251 0.5260 0.5643 0.2370 0.2422 0.7559 0.7506 0.7591 0.7585 0.6367 0.6281 0.7566 0.1643 0.1591 0.7503 0.2045 0.7607 0.7588 0 1 0 2 0 18 1 8 2 6 3 14 4 12 5 16 6 7 6 10 8 9 8 11 9 16 10 14 12 13 12 18 14 15 16 17 -0.005288276 -458.125566684767 -0.35724 -0.14058 -0.49781 0.30542 -0.45503 -0.14960 1.17224 0.15203 1.32427 1.42264 3.61606 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 O H H H H H O H O H H H O H O H O H H 1 2 2 2 2 2 1 2 1 2 2 2 1 2 1 2 1 2 2 95.9964 AuxInfo=1/0/N:1;15;13;17;7;9/CRV:1.3;;;;;/rA:19nO3HHHHHOHOHHHOHOHOHH/rB:s1;s1;;;;;s7;;s9;s7;s9;s5;s13;s4;s15;s6;s17;s1;/rC:-.1713,-1.0855,.5303;-.6469,-.318,.017;.8499,-.9568,.4039;1.2895,1.637,-1.4798;-.1023,-3.795,-.801;-1.8359,2.3807,1.8592;2.2881,-.6917,.1844;2.7007,-.5601,1.0454;-1.2632,.7913,-.7239;-1.6221,1.4644,-.0927;2.2943,.1993,-.2446;-2.0265,.4579,-1.2087;-.8932,-3.3198,-.5212;-1.2698,-3.8677,.1772;2.1094,1.7282,-.9821;1.8745,2.3168,-.2562;-2.2051,2.6066,.9988;-1.7871,3.445,.7747;-.4447,-1.9704,.1142; 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 437 RIJ-ON(X) (HFX calculated with O(N)) on functions 437 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 1 Mult 1 NEL 60 Dim 116 ENuc 286.7621707916 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 2.462e-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 1 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/CRV:1.3;;;;;/rA:19nO3HHHHHOHOHHHOHOHOHH/rB:s1;s1;;;;;s7;;s9;s7;s9;s5;s13;s4;s15;s6;s17;s1;/rC:-.1713,-1.0855,.5303;-.6469,-.318,.017;.8499,-.9568,.4039;1.2895,1.637,-1.4798;-.1023,-3.795,-.801;-1.8359,2.3807,1.8592;2.2881,-.6917,.1844;2.7007,-.5601,1.0454;-1.2632,.7913,-.7239;-1.6221,1.4644,-.0927;2.2943,.1993,-.2446;-2.0265,.4579,-1.2087;-.8932,-3.3198,-.5212;-1.2698,-3.8677,.1772;2.1094,1.7282,-.9821;1.8745,2.3168,-.2562;-2.2051,2.6066,.9988;-1.7871,3.445,.7747;-.4447,-1.9704,.1142; 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 1400 GEPOL Volume 726.0774 GEPOL Surface-area 627.8495 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.2s -458.16064589 286.76217079 -744.92281668 -1191.30167543 446.37885875 -0.13696122 -913.39145305 455.23080716 2.00643594 29.999994942256 29.999994942256 59.999989884512 -30.105612655795 -2.678786458922 -32.784399114717 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 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 -531.4501 -530.9735 -530.6957 -530.6769 -530.6490 -530.6271 -31.9636 -30.9063 -30.8366 -30.7245 -30.3908 -30.2395 -17.3079 -17.1594 -16.4989 -16.4017 -16.3734 -16.2683 -16.2048 -13.8206 -13.1069 -12.9691 -12.5540 -12.3828 -11.9306 -10.9449 -10.6259 -10.5311 -10.4833 -10.4007 2.9491 3.7194 3.9244 4.7444 4.9424 6.0616 6.1440 6.2683 6.9661 8.4299 8.7750 10.0626 10.3238 21.2621 21.3560 21.8788 22.9162 23.1056 23.6398 24.1807 24.5954 25.0746 25.4490 25.5301 26.1425 26.2679 27.0479 27.2866 27.8811 28.1647 28.4961 29.2539 31.0478 31.2564 31.5652 31.5778 31.9137 32.2163 32.7012 32.9476 33.9746 35.0171 37.3025 38.2438 46.1278 46.6435 46.7240 47.4553 47.5622 47.7659 47.8665 47.9501 47.9752 48.0744 48.2369 48.2822 48.3172 48.5458 48.6798 48.9197 49.0260 49.7191 49.9893 51.4350 52.8757 53.2060 53.5884 64.8133 64.9272 64.9451 68.4965 69.0169 72.1672 72.4040 72.4071 73.2366 74.7164 75.1632 78.0723 79.3153 686.2450 688.2093 689.4816 693.3568 694.9597 698.1737 1.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 O H H H H H O H O H H H O H O H O H H -0.908086 0.510165 0.506881 0.469031 0.484525 0.475921 -0.900643 0.476053 -0.903021 0.481115 0.477093 0.477301 -0.858088 0.484880 -0.865891 0.474162 -0.864940 0.476210 0.507334 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 O H H H H H O H O H H H O H O H O H H 8.9081 0.4898 0.4931 0.5310 0.5155 0.5241 8.9006 0.5239 8.9030 0.5189 0.5229 0.5227 8.8581 0.5151 8.8659 0.5258 8.8649 0.5238 0.4927 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 1.0000 -0.9081 0.5102 0.5069 0.4690 0.4845 0.4759 -0.9006 0.4761 -0.9030 0.4811 0.4771 0.4773 -0.8581 0.4849 -0.8659 0.4742 -0.8649 0.4762 0.5073 1.6739 0.7641 0.7692 0.7707 0.7501 0.7579 1.6707 0.7585 1.6712 0.7933 0.7966 0.7573 1.7196 0.7496 1.6916 0.7596 1.6953 0.7575 0.7701 1.6739 0.7641 0.7692 0.7707 0.7501 0.7579 1.6707 0.7585 1.6712 0.7933 0.7966 0.7573 1.7196 0.7496 1.6916 0.7596 1.6953 0.7575 0.7701 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.5251 0.5260 0.5643 0.2370 0.2422 0.7560 0.7506 0.7591 0.7584 0.6366 0.6281 0.7566 0.1643 0.1592 0.7503 0.2045 0.7606 0.7589 0 1 0 2 0 18 1 8 2 6 3 14 4 12 5 16 6 7 6 10 8 9 8 11 9 16 10 14 12 13 12 18 14 15 16 17 -0.005288276 -458.125554830359 -0.35724 -0.14056 -0.49780 0.30542 -0.45522 -0.14980 1.17224 0.15196 1.32420 1.42259 3.61593