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:-1.2421,-1.4035,1.4472;-1.5752,-1.1588,2.3179;-1.5398,-.6829,.8587;-2.5938,.9588,-.5915;-.7661,-1.5298,-2.0997;1.0495,.6428,1.3186;.2775,2.2177,.8203;-.0681,2.5928,1.6366;2.0256,-.5675,-1.1658;1.801,-.5244,-.2052;-.4917,1.7795,.405;2.3179,.3228,-1.3722;-.4502,-.6292,-2.2444;.4675,-.6331,-1.8803;-1.7217,.6762,-.3028;-1.2961,.2459,-1.0864;1.3317,-.2846,1.4416;.4879,-.7736,1.4934; 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 298.6886929059 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 3.255e-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:-1.2421,-1.4035,1.4472;-1.5752,-1.1588,2.3179;-1.5398,-.6829,.8587;-2.5938,.9588,-.5915;-.7661,-1.5298,-2.0997;1.0495,.6428,1.3186;.2775,2.2177,.8203;-.0681,2.5928,1.6366;2.0256,-.5675,-1.1658;1.801,-.5244,-.2052;-.4917,1.7795,.405;2.3179,.3228,-1.3722;-.4502,-.6292,-2.2444;.4675,-.6331,-1.8803;-1.7217,.6762,-.3028;-1.2961,.2459,-1.0864;1.3317,-.2846,1.4416;.4879,-.7736,1.4934; 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 1313 GEPOL Volume 705.0541 GEPOL Surface-area 579.6426 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.2s -457.71801859 298.68869291 -756.40671149 -1225.64197502 469.23526353 -0.05774820 -912.59766838 454.87964980 2.00623982 29.999971049918 29.999971049918 59.999942099835 -30.070334902978 -2.678907097602 -32.749242000580 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 -530.2938 -530.0954 -530.0497 -530.0361 -530.0237 -529.7714 -30.5265 -30.1585 -30.0902 -29.9787 -29.6483 -29.4503 -16.3064 -15.8674 -15.8238 -15.7571 -15.7407 -15.5554 -13.1397 -12.8250 -12.2766 -12.2657 -12.1048 -11.5598 -10.2238 -10.0060 -9.9636 -9.9295 -9.8674 -9.7295 3.0565 4.5785 4.6789 4.9352 5.4971 6.6700 7.9588 8.3030 8.5866 9.3403 9.4883 9.8308 22.2687 22.4562 23.2154 23.7318 24.4600 24.6529 24.8698 25.6777 26.1447 26.2410 26.5306 26.8454 27.9198 28.1847 28.3175 28.4826 29.4119 30.6565 31.0062 31.1613 31.7559 32.1759 32.4511 33.2696 33.8224 33.8816 34.2882 36.7999 37.6544 39.0179 47.2755 47.8181 48.0184 48.1702 48.2649 48.4232 48.5388 48.5680 48.7376 48.7683 48.8470 48.9543 49.0026 49.1724 49.2754 49.4763 49.5303 51.1387 51.1562 51.6976 53.5959 54.0352 54.3160 55.7633 68.1172 68.4943 68.5731 68.8948 69.6765 70.5925 73.6990 73.8783 74.5550 74.8572 75.3099 75.7382 687.4716 688.9088 692.4329 694.7018 695.1783 696.4058 -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 -0.913090 0.457748 0.457673 0.469984 0.459395 0.445241 -0.912366 0.458373 -0.915961 0.456602 0.459965 0.457431 -0.915308 0.461720 -0.900855 0.472993 -0.944200 0.444654 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 8.9131 0.5423 0.5423 0.5300 0.5406 0.5548 8.9124 0.5416 8.9160 0.5434 0.5400 0.5426 8.9153 0.5383 8.9009 0.5270 8.9442 0.5553 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 -0.9131 0.4577 0.4577 0.4700 0.4594 0.4452 -0.9124 0.4584 -0.9160 0.4566 0.4600 0.4574 -0.9153 0.4617 -0.9009 0.4730 -0.9442 0.4447 1.6221 0.7752 0.8142 0.7647 0.7732 0.8284 1.6249 0.7745 1.6260 0.8216 0.8111 0.7746 1.6293 0.8141 1.6863 0.7999 1.5965 0.8291 1.6221 0.7752 0.8142 0.7647 0.7732 0.8284 1.6249 0.7745 1.6260 0.8216 0.8111 0.7746 1.6293 0.8141 1.6863 0.7999 1.5965 0.8291 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.7766 0.6777 0.1407 0.1330 0.7622 0.7737 0.1420 0.6856 0.7761 0.6794 0.6497 0.7756 0.1671 0.1722 0.1289 0.6476 0.1753 0.6230 0.6897 0 1 0 2 0 17 2 14 3 14 4 12 5 6 5 16 6 7 6 10 8 9 8 11 8 13 9 16 10 14 12 13 12 15 14 15 16 17 -0.005988492 -457.675965518203 -2.20461 -0.23449 -2.43910 1.01713 0.07582 1.09295 0.66799 -0.12989 0.53810 2.72641 6.92998 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:-1.2429,-1.4049,1.4548;-1.575,-1.147,2.3202;-1.5428,-.693,.8549;-2.5923,.9617,-.5878;-.7632,-1.5276,-2.111;1.0521,.6438,1.3175;.2752,2.222,.8272;-.0807,2.5865,1.643;2.0208,-.5741,-1.1635;1.8087,-.5183,-.2011;-.488,1.7862,.3984;2.3285,.3109,-1.384;-.4521,-.627,-2.2501;.466,-.6265,-1.8866;-1.7198,.6767,-.2997;-1.2999,.2347,-1.081;1.3329,-.2847,1.4435;.4863,-.7702,1.4965; 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 298.4381851224 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 3.260e-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 0.011 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:-1.2429,-1.4049,1.4548;-1.575,-1.147,2.3202;-1.5428,-.693,.8549;-2.5923,.9617,-.5878;-.7632,-1.5276,-2.111;1.0521,.6438,1.3175;.2752,2.222,.8272;-.0807,2.5865,1.643;2.0208,-.5741,-1.1635;1.8087,-.5183,-.2011;-.488,1.7862,.3984;2.3285,.3109,-1.384;-.4521,-.627,-2.2501;.466,-.6265,-1.8866;-1.7198,.6767,-.2997;-1.2999,.2347,-1.081;1.3329,-.2847,1.4435;.4863,-.7702,1.4965; 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 1309 GEPOL Volume 705.4243 GEPOL Surface-area 580.0077 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.2s -457.71809171 298.43818512 -756.15627683 -1225.15004981 468.99377298 -0.05773530 -912.59183014 454.87373843 2.00625306 29.999976488514 29.999976488514 59.999952977029 -30.069315473514 -2.678751347189 -32.748066820703 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 -530.3117 -530.0827 -530.0443 -530.0391 -530.0384 -529.7860 -30.5216 -30.1506 -30.0891 -29.9829 -29.6497 -29.4474 -16.2999 -15.8745 -15.8386 -15.7483 -15.7317 -15.5435 -13.1410 -12.8264 -12.2861 -12.2718 -12.0885 -11.5573 -10.2174 -10.0119 -9.9650 -9.9328 -9.8707 -9.7309 3.0539 4.5632 4.6875 4.9384 5.4940 6.6603 7.9467 8.3065 8.5502 9.3129 9.4900 9.8245 22.2800 22.4675 23.2338 23.7463 24.4416 24.6722 24.8533 25.6684 26.1300 26.2453 26.5229 26.8495 27.9144 28.1774 28.3089 28.4790 29.4186 30.6710 30.9527 31.1371 31.7424 32.1583 32.4507 33.2854 33.8240 33.9107 34.2195 36.8194 37.6155 39.0242 47.2712 47.8250 48.0136 48.1744 48.2723 48.4278 48.5334 48.5659 48.7286 48.7638 48.8445 48.9513 49.0013 49.1718 49.2813 49.4761 49.5331 51.1273 51.1680 51.6920 53.6006 54.0538 54.3052 55.7359 68.0677 68.4851 68.5815 68.8838 69.6340 70.5650 73.6896 73.8616 74.4318 74.8409 75.3315 75.7556 687.4581 688.8922 692.3834 694.6814 695.1741 696.3923 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 -0.912632 0.457775 0.457472 0.469959 0.459444 0.445215 -0.912130 0.458284 -0.916259 0.456740 0.459774 0.457619 -0.915229 0.461758 -0.901110 0.472878 -0.944024 0.444467 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 8.9126 0.5422 0.5425 0.5300 0.5406 0.5548 8.9121 0.5417 8.9163 0.5433 0.5402 0.5424 8.9152 0.5382 8.9011 0.5271 8.9440 0.5555 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 -0.9126 0.4578 0.4575 0.4700 0.4594 0.4452 -0.9121 0.4583 -0.9163 0.4567 0.4598 0.4576 -0.9152 0.4618 -0.9011 0.4729 -0.9440 0.4445 1.6228 0.7751 0.8143 0.7648 0.7730 0.8282 1.6252 0.7745 1.6256 0.8215 0.8114 0.7744 1.6296 0.8142 1.6861 0.8001 1.5966 0.8292 1.6228 0.7751 0.8143 0.7648 0.7730 0.8282 1.6252 0.7745 1.6256 0.8215 0.8114 0.7744 1.6296 0.8142 1.6861 0.8001 1.5966 0.8292 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.7766 0.6782 0.1408 0.1328 0.7622 0.7737 0.1417 0.6858 0.7762 0.6798 0.6496 0.7755 0.1670 0.1722 0.1289 0.6478 0.1755 0.6228 0.6898 0 1 0 2 0 17 2 14 3 14 4 12 5 6 5 16 6 7 6 10 8 9 8 11 8 13 9 16 10 14 12 13 12 15 14 15 16 17 -0.005977457 -457.676108979477 -2.18764 -0.23305 -2.42070 1.01974 0.07304 1.09278 0.62784 -0.12869 0.49914 2.70242 6.86901 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:-1.2425,-1.4041,1.4684;-1.5703,-1.1321,2.3299;-1.5434,-.6985,.8606;-2.5882,.959,-.5896;-.7653,-1.522,-2.1408;1.0507,.6503,1.322;.2661,2.2309,.8355;-.0966,2.5779,1.6557;2.0187,-.5863,-1.1645;1.8016,-.5189,-.2042;-.4905,1.7889,.4016;2.3457,.2916,-1.3954;-.4513,-.6214,-2.2615;.4639,-.6275,-1.8906;-1.7172,.6701,-.2985;-1.2926,.2336,-1.081;1.3361,-.2783,1.4423;.489,-.764,1.5011; 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 298.0500235456 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 3.265e-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 0.010 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:-1.2425,-1.4041,1.4684;-1.5703,-1.1321,2.3299;-1.5434,-.6985,.8606;-2.5882,.959,-.5896;-.7653,-1.522,-2.1408;1.0507,.6503,1.322;.2661,2.2309,.8355;-.0966,2.5779,1.6557;2.0187,-.5863,-1.1645;1.8016,-.5189,-.2042;-.4905,1.7889,.4016;2.3457,.2916,-1.3954;-.4513,-.6214,-2.2615;.4639,-.6275,-1.8906;-1.7172,.6701,-.2985;-1.2926,.2336,-1.081;1.3361,-.2783,1.4423;.489,-.764,1.5011; 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 1311 GEPOL Volume 705.6493 GEPOL Surface-area 580.1843 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.2s -457.71804558 298.05002355 -755.76806913 -1224.37465203 468.60658290 -0.05789980 -912.58628793 454.86824235 2.00626512 29.999984413613 29.999984413613 59.999968827226 -30.068470987889 -2.678553781327 -32.747024769216 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 -530.3118 -530.0798 -530.0471 -530.0413 -530.0400 -529.7999 -30.5151 -30.1427 -30.0869 -29.9883 -29.6491 -29.4474 -16.2894 -15.8747 -15.8397 -15.7545 -15.7271 -15.5278 -13.1403 -12.8224 -12.2930 -12.2774 -12.0748 -11.5594 -10.2151 -10.0067 -9.9657 -9.9358 -9.8741 -9.7374 3.0521 4.5469 4.6953 4.9384 5.4869 6.6439 7.9334 8.3077 8.5231 9.2773 9.4963 9.8196 22.3075 22.4785 23.2450 23.7482 24.4124 24.6849 24.8600 25.6736 26.1376 26.2620 26.5270 26.8582 27.9040 28.1598 28.2947 28.4975 29.3790 30.6654 30.9237 31.1209 31.7398 32.1506 32.4727 33.2724 33.8152 33.9200 34.1619 36.8274 37.5666 39.0182 47.2563 47.8379 48.0061 48.1726 48.2810 48.4327 48.5247 48.5651 48.7236 48.7642 48.8425 48.9550 49.0044 49.1844 49.2797 49.4864 49.5365 51.0960 51.2007 51.6625 53.5988 54.0646 54.3079 55.7336 68.0264 68.4741 68.5891 68.8802 69.5663 70.5166 73.6892 73.8468 74.3966 74.8500 75.2708 75.6806 687.4550 688.8687 692.3465 694.6822 695.1549 696.3591 -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 -0.912416 0.457687 0.457380 0.469856 0.459548 0.445000 -0.911966 0.458193 -0.916590 0.456957 0.459479 0.457721 -0.915414 0.461842 -0.901107 0.472684 -0.943147 0.444292 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 8.9124 0.5423 0.5426 0.5301 0.5405 0.5550 8.9120 0.5418 8.9166 0.5430 0.5405 0.5423 8.9154 0.5382 8.9011 0.5273 8.9431 0.5557 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 -0.9124 0.4577 0.4574 0.4699 0.4595 0.4450 -0.9120 0.4582 -0.9166 0.4570 0.4595 0.4577 -0.9154 0.4618 -0.9011 0.4727 -0.9431 0.4443 1.6231 0.7751 0.8142 0.7648 0.7729 0.8282 1.6252 0.7745 1.6248 0.8213 0.8117 0.7744 1.6294 0.8141 1.6860 0.8004 1.5976 0.8291 1.6231 0.7751 0.8142 0.7648 0.7729 0.8282 1.6252 0.7745 1.6248 0.8213 0.8117 0.7744 1.6294 0.8141 1.6860 0.8004 1.5976 0.8291 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.7767 0.6788 0.1403 0.1324 0.7623 0.7736 0.1412 0.6865 0.7763 0.6804 0.6492 0.7754 0.1669 0.1721 0.1287 0.6477 0.1754 0.6230 0.6903 0 1 0 2 0 17 2 14 3 14 4 12 5 6 5 16 6 7 6 10 8 9 8 11 8 13 9 16 10 14 12 13 12 15 14 15 16 17 -0.005962267 -457.676170852715 -2.17703 -0.22944 -2.40647 1.01270 0.06974 1.08244 0.60409 -0.12759 0.47649 2.68138 6.81553 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:-1.2424,-1.3991,1.487;-1.5633,-1.1107,2.346;-1.5418,-.6991,.8722;-2.5827,.9548,-.5897;-.7658,-1.5132,-2.1835;1.0511,.6579,1.3217;.2522,2.24,.8487;-.119,2.5661,1.6742;2.0154,-.6037,-1.165;1.7995,-.5218,-.2055;-.4961,1.7909,.4079;2.363,.2634,-1.4082;-.4478,-.6102,-2.2769;.4649,-.6277,-1.9006;-1.7128,.6616,-.2996;-1.2907,.2257,-1.0835;1.3388,-.2701,1.4413;.4916,-.7554,1.5047; 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 297.6368057027 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 3.263e-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 0.009 sec Total time needed 0.013 sec 0 1 pbeh-3c DEFGRID2 loosescf smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 cpcm smd true smdsolvent "WATER" 95.9964 AuxInfo=1/0/N:1;15;13;17;7;9/rA:18nOHHHHHOHOHHHOHOHOH/rB:s1;s1;;;;;s7;;s9;s7;s9;s5;s13;s4;s15;s6;s17;/rC:-1.2424,-1.3991,1.487;-1.5633,-1.1107,2.346;-1.5418,-.6991,.8722;-2.5827,.9548,-.5897;-.7658,-1.5132,-2.1835;1.0511,.6579,1.3217;.2522,2.24,.8487;-.119,2.5661,1.6742;2.0154,-.6037,-1.165;1.7995,-.5218,-.2055;-.4961,1.7909,.4079;2.363,.2634,-1.4082;-.4478,-.6102,-2.2769;.4649,-.6277,-1.9006;-1.7128,.6616,-.2996;-1.2907,.2257,-1.0835;1.3388,-.2701,1.4413;.4916,-.7554,1.5047; 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 1310 GEPOL Volume 705.7385 GEPOL Surface-area 580.1502 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.3s) Overall time for CPCM initialization 0.3s -457.71802457 297.63680570 -755.35483027 -1223.55715002 468.20231974 -0.05803340 -912.58179812 454.86377355 2.00627496 29.999991392587 29.999991392587 59.999982785174 -30.067813834912 -2.678392058677 -32.746205893588 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 -530.3052 -530.0842 -530.0519 -530.0446 -530.0373 -529.8062 -30.5092 -30.1374 -30.0851 -29.9896 -29.6457 -29.4513 -16.2744 -15.8735 -15.8346 -15.7605 -15.7259 -15.5206 -13.1407 -12.8207 -12.2995 -12.2822 -12.0605 -11.5592 -10.2098 -10.0070 -9.9661 -9.9379 -9.8763 -9.7429 3.0541 4.5293 4.7010 4.9368 5.4750 6.6313 7.9228 8.3148 8.4999 9.2545 9.5055 9.8243 22.3344 22.4763 23.2611 23.7474 24.3867 24.6898 24.8627 25.6645 26.1584 26.2681 26.5275 26.8698 27.8823 28.1519 28.2809 28.5252 29.3322 30.6605 30.9150 31.1191 31.7279 32.1344 32.4717 33.2567 33.8011 33.9304 34.1089 36.8434 37.5166 39.0262 47.2444 47.8461 47.9982 48.1750 48.2871 48.4396 48.5240 48.5624 48.7220 48.7653 48.8401 48.9544 49.0015 49.1934 49.2777 49.4901 49.5408 51.0668 51.2330 51.6427 53.6044 54.0741 54.3116 55.7384 67.9849 68.4832 68.5872 68.8591 69.5287 70.4971 73.6624 73.8165 74.3579 74.8429 75.2491 75.7199 687.4536 688.8520 692.3173 694.6751 695.1540 696.3347 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 -0.912289 0.457597 0.457430 0.469608 0.459721 0.444800 -0.911849 0.458071 -0.916731 0.457123 0.459238 0.457831 -0.915754 0.462031 -0.901043 0.472501 -0.942343 0.444059 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 8.9123 0.5424 0.5426 0.5304 0.5403 0.5552 8.9118 0.5419 8.9167 0.5429 0.5408 0.5422 8.9158 0.5380 8.9010 0.5275 8.9423 0.5559 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 -0.9123 0.4576 0.4574 0.4696 0.4597 0.4448 -0.9118 0.4581 -0.9167 0.4571 0.4592 0.4578 -0.9158 0.4620 -0.9010 0.4725 -0.9423 0.4441 1.6232 0.7751 0.8141 0.7650 0.7728 0.8283 1.6253 0.7746 1.6245 0.8211 0.8120 0.7743 1.6289 0.8138 1.6858 0.8007 1.5984 0.8292 1.6232 0.7751 0.8141 0.7650 0.7728 0.8283 1.6253 0.7746 1.6245 0.8211 0.8120 0.7743 1.6289 0.8138 1.6858 0.8007 1.5984 0.8292 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.7768 0.6793 0.1400 0.1319 0.7625 0.7736 0.1407 0.6872 0.7764 0.6809 0.6492 0.7753 0.1668 0.1718 0.1286 0.6476 0.1755 0.6233 0.6908 0 1 0 2 0 17 2 14 3 14 4 12 5 6 5 16 6 7 6 10 8 9 8 11 8 13 9 16 10 14 12 13 12 15 14 15 16 17 -0.005943033 -457.676242187751 -2.16071 -0.22467 -2.38537 0.99378 0.06642 1.06020 0.56993 -0.12775 0.44218 2.64756 6.72956 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:-1.2384,-1.3788,1.541;-1.5441,-1.047,2.3924;-1.5376,-.7,.9024;-2.5687,.9371,-.5928;-.7668,-1.4851,-2.2978;1.053,.6783,1.3199;.2099,2.2599,.8852;-.1783,2.5347,1.7243;2.0073,-.653,-1.1688;1.7919,-.5389,-.2121;-.5187,1.7929,.4296;2.4009,.1875,-1.4349;-.4365,-.5777,-2.3215;.4696,-.6286,-1.9305;-1.7017,.6355,-.3038;-1.2782,.2142,-1.0945;1.3475,-.2475,1.4341;.503,-.7338,1.5193; 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 296.5910952058 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 3.270e-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:-1.2384,-1.3788,1.541;-1.5441,-1.047,2.3924;-1.5376,-.7,.9024;-2.5687,.9371,-.5928;-.7668,-1.4851,-2.2978;1.053,.6783,1.3199;.2099,2.2599,.8852;-.1783,2.5347,1.7243;2.0073,-.653,-1.1688;1.7919,-.5389,-.2121;-.5187,1.7929,.4296;2.4009,.1875,-1.4349;-.4365,-.5777,-2.3215;.4696,-.6286,-1.9305;-1.7017,.6355,-.3038;-1.2782,.2142,-1.0945;1.3475,-.2475,1.4341;.503,-.7338,1.5193; 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 1309 GEPOL Volume 706.2878 GEPOL Surface-area 580.1952 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.2s -457.71793504 296.59109521 -754.30903025 -1221.49754726 467.18851700 -0.05827486 -912.55973406 454.84179901 2.00632338 29.999988939844 29.999988939844 59.999977879688 -30.064852768403 -2.677913228763 -32.742765997165 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 -530.2960 -530.0891 -530.0606 -530.0518 -530.0312 -529.8203 -30.4906 -30.1191 -30.0771 -29.9752 -29.6280 -29.4595 -16.2386 -15.8517 -15.8051 -15.7691 -15.7218 -15.5139 -13.1403 -12.8218 -12.3051 -12.2842 -12.0316 -11.5521 -10.2034 -9.9983 -9.9621 -9.9394 -9.8762 -9.7552 3.0552 4.4715 4.7092 4.9377 5.4394 6.5983 7.8867 8.3188 8.4400 9.2034 9.5213 9.8249 22.3651 22.4871 23.2914 23.7454 24.3342 24.6813 24.8688 25.6375 26.1416 26.3043 26.5211 26.8899 27.8195 28.1431 28.2463 28.6026 29.2187 30.6402 30.8853 31.1251 31.7018 32.0921 32.4745 33.1925 33.7496 33.9188 34.0267 36.8628 37.3943 39.0220 47.2111 47.8602 47.9897 48.1797 48.2978 48.4603 48.5238 48.5614 48.7225 48.7756 48.8384 48.9559 48.9963 49.2118 49.2677 49.4892 49.5547 51.0013 51.3175 51.6019 53.6177 54.0998 54.3289 55.7283 67.8533 68.4428 68.5346 68.7600 69.4239 70.4369 73.5681 73.7329 74.3082 74.8082 75.1928 75.7361 687.4414 688.8018 692.2330 694.6474 695.1216 696.2672 -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 -0.912039 0.457248 0.457705 0.469156 0.459769 0.444373 -0.911566 0.457609 -0.917067 0.457636 0.458698 0.458080 -0.916178 0.462280 -0.900777 0.471951 -0.940709 0.443829 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 8.9120 0.5428 0.5423 0.5308 0.5402 0.5556 8.9116 0.5424 8.9171 0.5424 0.5413 0.5419 8.9162 0.5377 8.9008 0.5280 8.9407 0.5562 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 -0.9120 0.4572 0.4577 0.4692 0.4598 0.4444 -0.9116 0.4576 -0.9171 0.4576 0.4587 0.4581 -0.9162 0.4623 -0.9008 0.4720 -0.9407 0.4438 1.6234 0.7754 0.8135 0.7652 0.7729 0.8285 1.6252 0.7750 1.6239 0.8204 0.8124 0.7741 1.6282 0.8133 1.6857 0.8018 1.6000 0.8291 1.6234 0.7754 0.8135 0.7652 0.7729 0.8285 1.6252 0.7750 1.6239 0.8204 0.8124 0.7741 1.6282 0.8133 1.6857 0.8018 1.6000 0.8291 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.7771 0.6804 0.1391 0.1307 0.7629 0.7737 0.1396 0.6890 0.7769 0.6818 0.6494 0.7751 0.1665 0.1708 0.1282 0.6472 0.1755 0.6243 0.6918 0 1 0 2 0 17 2 14 3 14 4 12 5 6 5 16 6 7 6 10 8 9 8 11 8 13 9 16 10 14 12 13 12 15 14 15 16 17 -0.005895714 -457.676333769661 -2.12293 -0.21493 -2.33787 0.94428 0.05987 1.00416 0.49329 -0.12881 0.36448 2.57037 6.53335 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:-1.2357,-1.3697,1.5527;-1.54,-1.035,2.4024;-1.5338,-.6936,.912;-2.5672,.9298,-.5944;-.7651,-1.473,-2.3132;1.0547,.681,1.3179;.1982,2.2588,.8933;-.1896,2.5301,1.7316;2.0042,-.6643,-1.1699;1.7898,-.5454,-.2139;-.528,1.7896,.437;2.4053,.1702,-1.4356;-.4323,-.5693,-2.3337;.4718,-.6259,-1.9401;-1.6996,.6288,-.3077;-1.2759,.2134,-1.1011;1.3501,-.2441,1.4317;.5074,-.7314,1.5227; 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 296.5634346629 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 3.270e-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 0.013 sec 0 1 pbeh-3c DEFGRID2 loosescf smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 cpcm smd true smdsolvent "WATER" 95.9964 AuxInfo=1/0/N:1;15;13;17;7;9/rA:18nOHHHHHOHOHHHOHOHOH/rB:s1;s1;;;;;s7;;s9;s7;s9;s5;s13;s4;s15;s6;s17;/rC:-1.2357,-1.3697,1.5527;-1.54,-1.035,2.4024;-1.5338,-.6936,.912;-2.5672,.9298,-.5944;-.7651,-1.473,-2.3132;1.0547,.681,1.3179;.1982,2.2588,.8933;-.1896,2.5301,1.7316;2.0042,-.6643,-1.1699;1.7898,-.5454,-.2139;-.528,1.7896,.437;2.4053,.1702,-1.4356;-.4323,-.5693,-2.3337;.4718,-.6259,-1.9401;-1.6996,.6288,-.3077;-1.2759,.2134,-1.1011;1.3501,-.2441,1.4317;.5074,-.7314,1.5227; 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 1309 GEPOL Volume 705.9052 GEPOL Surface-area 579.8056 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.2s -457.71796880 296.56343466 -754.28140346 -1221.43484050 467.15343704 -0.05818254 -912.58421511 454.86624631 2.00626936 29.999986797246 29.999986797246 59.999973594492 -30.067943657245 -2.678150293257 -32.746093950501 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 -530.3003 -530.0810 -530.0546 -530.0476 -530.0291 -529.8221 -30.5013 -30.1363 -30.0881 -29.9865 -29.6435 -29.4708 -16.2387 -15.8662 -15.8213 -15.7801 -15.7408 -15.5236 -13.1444 -12.8345 -12.3045 -12.2863 -12.0356 -11.5556 -10.2075 -10.0034 -9.9645 -9.9419 -9.8775 -9.7588 3.0649 4.4789 4.7252 4.9514 5.4565 6.6081 7.8918 8.3318 8.4557 9.2114 9.5302 9.8295 22.3585 22.4792 23.2968 23.7493 24.3337 24.6906 24.8757 25.6382 26.1416 26.3238 26.5259 26.8909 27.8292 28.1494 28.2408 28.6345 29.2033 30.6416 30.9089 31.1489 31.7068 32.0964 32.4748 33.2000 33.7488 33.9353 34.0350 36.8675 37.4020 39.0145 47.2150 47.8590 47.9883 48.1696 48.2848 48.4495 48.5228 48.5588 48.7149 48.7690 48.8264 48.9473 48.9892 49.2009 49.2609 49.4824 49.5449 50.9986 51.3184 51.6146 53.6224 54.0988 54.3352 55.7263 67.8876 68.5070 68.5979 68.8209 69.4330 70.4601 73.5886 73.7634 74.3545 74.8586 75.2242 75.7829 687.4528 688.8179 692.2409 694.6556 695.1178 696.2623 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 -0.912195 0.457243 0.457860 0.469206 0.459604 0.444472 -0.911788 0.457556 -0.917163 0.457790 0.458814 0.458031 -0.916152 0.462406 -0.900782 0.471903 -0.940840 0.444036 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 8.9122 0.5428 0.5421 0.5308 0.5404 0.5555 8.9118 0.5424 8.9172 0.5422 0.5412 0.5420 8.9162 0.5376 8.9008 0.5281 8.9408 0.5560 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 -0.9122 0.4572 0.4579 0.4692 0.4596 0.4445 -0.9118 0.4576 -0.9172 0.4578 0.4588 0.4580 -0.9162 0.4624 -0.9008 0.4719 -0.9408 0.4440 1.6232 0.7754 0.8134 0.7651 0.7729 0.8285 1.6248 0.7750 1.6238 0.8203 0.8123 0.7740 1.6283 0.8132 1.6855 0.8020 1.5999 0.8289 1.6232 0.7754 0.8134 0.7651 0.7729 0.8285 1.6248 0.7750 1.6238 0.8203 0.8123 0.7740 1.6283 0.8132 1.6855 0.8020 1.5999 0.8289 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.7772 0.6804 0.1389 0.1305 0.7629 0.7738 0.1393 0.6892 0.7770 0.6817 0.6496 0.7752 0.1664 0.1706 0.1282 0.6474 0.1755 0.6245 0.6917 0 1 0 2 0 17 2 14 3 14 4 12 5 6 5 16 6 7 6 10 8 9 8 11 8 13 9 16 10 14 12 13 12 15 14 15 16 17 -0.005890715 -457.676389539638 -2.11436 -0.21528 -2.32963 0.93952 0.05909 0.99861 0.49286 -0.12812 0.36475 2.56075 6.50891 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:-1.2314,-1.3609,1.5592;-1.5381,-1.0265,2.407;-1.53,-.6895,.9139;-2.5708,.9238,-.5944;-.7628,-1.4637,-2.3211;1.0564,.6812,1.3165;.1915,2.2543,.8952;-.1958,2.5242,1.7332;2.0009,-.6707,-1.1694;1.7902,-.5482,-.2134;-.5324,1.7849,.4352;2.4078,.1602,-1.4334;-.4297,-.561,-2.3369;.4727,-.6228,-1.9414;-1.7014,.627,-.3093;-1.2771,.2138,-1.1034;1.3524,-.2433,1.4307;.5119,-.7327,1.5236; 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 296.7207238613 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 3.260e-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 0.010 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:-1.2314,-1.3609,1.5592;-1.5381,-1.0265,2.407;-1.53,-.6895,.9139;-2.5708,.9238,-.5944;-.7628,-1.4637,-2.3211;1.0564,.6812,1.3165;.1915,2.2543,.8952;-.1958,2.5242,1.7332;2.0009,-.6707,-1.1694;1.7902,-.5482,-.2134;-.5324,1.7849,.4352;2.4078,.1602,-1.4334;-.4297,-.561,-2.3369;.4727,-.6228,-1.9414;-1.7014,.627,-.3093;-1.2771,.2138,-1.1034;1.3524,-.2433,1.4307;.5119,-.7327,1.5236; 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 1310 GEPOL Volume 705.5246 GEPOL Surface-area 579.4088 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.2s -457.71805030 296.72072386 -754.43877416 -1221.74592193 467.30714777 -0.05803542 -912.59469837 454.87664808 2.00624653 29.999987576072 29.999987576072 59.999975152145 -30.069613110060 -2.678400608992 -32.748013719052 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 -530.2999 -530.0739 -530.0441 -530.0411 -530.0246 -529.8132 -30.5073 -30.1450 -30.0914 -29.9851 -29.6483 -29.4716 -16.2451 -15.8687 -15.8328 -15.7775 -15.7542 -15.5335 -13.1497 -12.8441 -12.3026 -12.2769 -12.0379 -11.5496 -10.2085 -10.0038 -9.9641 -9.9389 -9.8739 -9.7563 3.0739 4.4872 4.7348 4.9646 5.4667 6.6211 7.9010 8.3513 8.4712 9.2295 9.5451 9.8502 22.3535 22.4727 23.3018 23.7603 24.3373 24.6809 24.8764 25.6368 26.1238 26.3232 26.5227 26.8882 27.8415 28.1516 28.2475 28.6568 29.2081 30.6528 30.9254 31.1725 31.7212 32.1091 32.4792 33.2294 33.7608 33.9513 34.0547 36.8809 37.4008 39.0125 47.2308 47.8674 47.9971 48.1642 48.2736 48.4429 48.5264 48.5622 48.7139 48.7620 48.8224 48.9469 48.9855 49.1904 49.2614 49.4797 49.5401 51.0148 51.3219 51.6328 53.6154 54.1060 54.3361 55.7099 67.9083 68.5398 68.6473 68.8701 69.4598 70.4854 73.6329 73.8148 74.3999 74.9137 75.2663 75.8516 687.4728 688.8458 692.2511 694.6938 695.1418 696.2789 -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 -0.912413 0.457289 0.458030 0.469279 0.459538 0.444506 -0.912128 0.457553 -0.917053 0.457782 0.458962 0.457982 -0.916199 0.462449 -0.900757 0.472007 -0.941168 0.444340 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 8.9124 0.5427 0.5420 0.5307 0.5405 0.5555 8.9121 0.5424 8.9171 0.5422 0.5410 0.5420 8.9162 0.5376 8.9008 0.5280 8.9412 0.5557 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 -0.9124 0.4573 0.4580 0.4693 0.4595 0.4445 -0.9121 0.4576 -0.9171 0.4578 0.4590 0.4580 -0.9162 0.4624 -0.9008 0.4720 -0.9412 0.4443 1.6230 0.7754 0.8133 0.7651 0.7729 0.8286 1.6244 0.7751 1.6241 0.8203 0.8123 0.7739 1.6284 0.8132 1.6858 0.8019 1.5996 0.8287 1.6230 0.7754 0.8133 0.7651 0.7729 0.8286 1.6244 0.7751 1.6241 0.8203 0.8123 0.7739 1.6284 0.8132 1.6858 0.8019 1.5996 0.8287 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.7770 0.6801 0.1391 0.1306 0.7628 0.7739 0.1394 0.6891 0.7769 0.6812 0.6495 0.7753 0.1666 0.1708 0.1286 0.6472 0.1757 0.6243 0.6913 0 1 0 2 0 17 2 14 3 14 4 12 5 6 5 16 6 7 6 10 8 9 8 11 8 13 9 16 10 14 12 13 12 15 14 15 16 17 -0.005894094 -457.676414571191 -2.10813 -0.21833 -2.32646 0.92719 0.05856 0.98575 0.48548 -0.12842 0.35706 2.55178 6.48612 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:-1.2211,-1.3319,1.6006;-1.5158,-.9705,2.4428;-1.5153,-.6783,.9347;-2.5748,.8988,-.5951;-.7585,-1.4214,-2.4012;1.0618,.6934,1.3088;.1503,2.2545,.9139;-.2398,2.489,1.7625;1.9878,-.7153,-1.168;1.7831,-.5623,-.2142;-.5583,1.7697,.4448;2.4423,.0905,-1.4424;-.4167,-.5202,-2.3695;.4775,-.6119,-1.959;-1.7019,.6068,-.3156;-1.2749,.2097,-1.1165;1.3622,-.2289,1.4242;.5266,-.7214,1.5413; 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 296.4117825463 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 3.253e-02 Time for diagonalization 0.004 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.008 sec Total time needed 0.013 sec 0 1 pbeh-3c DEFGRID2 loosescf smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 cpcm smd true smdsolvent "WATER" 95.9964 AuxInfo=1/0/N:1;15;13;17;7;9/rA:18nOHHHHHOHOHHHOHOHOH/rB:s1;s1;;;;;s7;;s9;s7;s9;s5;s13;s4;s15;s6;s17;/rC:-1.2211,-1.3319,1.6006;-1.5158,-.9705,2.4428;-1.5153,-.6783,.9347;-2.5748,.8988,-.5951;-.7585,-1.4214,-2.4012;1.0618,.6934,1.3088;.1503,2.2545,.9139;-.2398,2.489,1.7625;1.9878,-.7153,-1.168;1.7831,-.5623,-.2142;-.5583,1.7697,.4448;2.4423,.0905,-1.4424;-.4167,-.5202,-2.3695;.4775,-.6119,-1.959;-1.7019,.6068,-.3156;-1.2749,.2097,-1.1165;1.3622,-.2289,1.4242;.5266,-.7214,1.5413; 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 1313 GEPOL Volume 705.9481 GEPOL Surface-area 579.9784 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.2s -457.71813326 296.41178255 -754.12991581 -1221.14208287 467.01216707 -0.05813040 -912.57019921 454.85206595 2.00630110 29.999983483479 29.999983483479 59.999966966957 -30.067079432924 -2.678337697960 -32.745417130884 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 -530.3092 -530.0528 -530.0334 -530.0261 -530.0090 -529.8242 -30.4999 -30.1271 -30.0828 -29.9600 -29.6284 -29.4652 -16.2382 -15.8419 -15.8241 -15.7808 -15.7281 -15.5470 -13.1556 -12.8560 -12.3034 -12.2530 -12.0143 -11.5322 -10.2118 -9.9896 -9.9527 -9.9269 -9.8641 -9.7624 3.0780 4.4451 4.7333 4.9963 5.4465 6.6005 7.8908 8.3742 8.4726 9.2215 9.5718 9.8703 22.3351 22.4780 23.3098 23.7860 24.3239 24.6442 24.8714 25.6226 26.0349 26.3377 26.5054 26.9000 27.8163 28.1296 28.2481 28.7315 29.1457 30.6446 30.9319 31.2187 31.7455 32.1068 32.4710 33.2301 33.7463 33.9529 34.0572 36.9105 37.3236 39.0115 47.2313 47.8842 48.0059 48.1622 48.2712 48.4518 48.5380 48.5770 48.7279 48.7674 48.8266 48.9509 48.9845 49.1981 49.2684 49.4833 49.5520 50.9998 51.3696 51.5954 53.6045 54.1345 54.3237 55.7026 67.8816 68.5200 68.6593 68.8763 69.3714 70.4374 73.6692 73.8571 74.3743 74.9221 75.3050 75.9313 687.4865 688.8524 692.2539 694.7714 695.1417 696.2814 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 -0.912870 0.457296 0.458521 0.469536 0.459149 0.444457 -0.912915 0.457133 -0.916771 0.458080 0.459034 0.457639 -0.916025 0.462375 -0.900873 0.472021 -0.940682 0.444895 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 8.9129 0.5427 0.5415 0.5305 0.5409 0.5555 8.9129 0.5429 8.9168 0.5419 0.5410 0.5424 8.9160 0.5376 8.9009 0.5280 8.9407 0.5551 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 -0.9129 0.4573 0.4585 0.4695 0.4591 0.4445 -0.9129 0.4571 -0.9168 0.4581 0.4590 0.4576 -0.9160 0.4624 -0.9009 0.4720 -0.9407 0.4449 1.6227 0.7755 0.8130 0.7648 0.7732 0.8286 1.6230 0.7755 1.6247 0.8197 0.8125 0.7742 1.6288 0.8132 1.6858 0.8022 1.6004 0.8282 1.6227 0.7755 0.8130 0.7648 0.7732 0.8286 1.6230 0.7755 1.6247 0.8197 0.8125 0.7742 1.6288 0.8132 1.6858 0.8022 1.6004 0.8282 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.7768 0.6796 0.1392 0.1303 0.7626 0.7743 0.1387 0.6899 0.7771 0.6801 0.6487 0.7757 0.1675 0.1712 0.1295 0.6464 0.1766 0.6237 0.6907 0 1 0 2 0 17 2 14 3 14 4 12 5 6 5 16 6 7 6 10 8 9 8 11 8 13 9 16 10 14 12 13 12 15 14 15 16 17 -0.005879565 -457.676427477366 -2.05365 -0.21929 -2.27294 0.87861 0.05176 0.93037 0.44578 -0.12986 0.31592 2.47622 6.29404 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:-1.2203,-1.3338,1.5936;-1.5163,-.9765,2.4366;-1.5143,-.6777,.931;-2.5788,.898,-.5933;-.7584,-1.4205,-2.3887;1.0612,.6915,1.3076;.1539,2.2514,.9061;-.2311,2.4909,1.7547;1.9909,-.7116,-1.1667;1.7811,-.5649,-.2137;-.5582,1.7674,.4427;2.4364,.0977,-1.4361;-.4166,-.5205,-2.3634;.478,-.6096,-1.9537;-1.7045,.609,-.3149;-1.2765,.2129,-1.116;1.3621,-.2307,1.424;.5259,-.7224,1.542; 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 296.6366967005 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 3.247e-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:-1.2203,-1.3338,1.5936;-1.5163,-.9765,2.4366;-1.5143,-.6777,.931;-2.5788,.898,-.5933;-.7584,-1.4205,-2.3887;1.0612,.6915,1.3076;.1539,2.2514,.9061;-.2311,2.4909,1.7547;1.9909,-.7116,-1.1667;1.7811,-.5649,-.2137;-.5582,1.7674,.4427;2.4364,.0977,-1.4361;-.4166,-.5205,-2.3634;.478,-.6096,-1.9537;-1.7045,.609,-.3149;-1.2765,.2129,-1.116;1.3621,-.2307,1.424;.5259,-.7224,1.542; 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 1310 GEPOL Volume 705.5013 GEPOL Surface-area 579.5232 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.2s -457.71818935 296.63669670 -754.35488605 -1221.58524232 467.23035627 -0.05816604 -912.59510354 454.87691420 2.00624625 29.999983599187 29.999983599187 59.999967198373 -30.069708162265 -2.678587760019 -32.748295922284 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 -530.3026 -530.0797 -530.0366 -530.0336 -530.0318 -529.8151 -30.5091 -30.1478 -30.0898 -29.9716 -29.6427 -29.4700 -16.2437 -15.8577 -15.8317 -15.7884 -15.7565 -15.5418 -13.1596 -12.8634 -12.3066 -12.2580 -12.0296 -11.5385 -10.2118 -10.0001 -9.9619 -9.9312 -9.8695 -9.7614 3.0810 4.4597 4.7392 4.9975 5.4578 6.6142 7.9017 8.3805 8.4904 9.2335 9.5799 9.8711 22.3313 22.4629 23.3082 23.7790 24.3265 24.6436 24.8709 25.6251 26.0516 26.3370 26.5099 26.8972 27.8308 28.1247 28.2507 28.7333 29.1530 30.6588 30.9469 31.2290 31.7502 32.1180 32.4661 33.2445 33.7577 33.9722 34.0641 36.9124 37.3635 39.0247 47.2435 47.8842 48.0039 48.1572 48.2588 48.4398 48.5389 48.5724 48.7166 48.7631 48.8238 48.9449 48.9792 49.1939 49.2630 49.4794 49.5462 50.9987 51.3469 51.5863 53.5905 54.1307 54.3167 55.7112 67.9290 68.5659 68.7026 68.9006 69.3974 70.4485 73.7059 73.9021 74.4109 74.9425 75.3374 75.9425 687.4931 688.8601 692.2828 694.7842 695.1467 696.2915 -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 -0.913078 0.457328 0.458565 0.469536 0.459485 0.444403 -0.913305 0.457209 -0.917554 0.458273 0.459261 0.457897 -0.916527 0.462672 -0.900702 0.472257 -0.940582 0.444863 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 8.9131 0.5427 0.5414 0.5305 0.5405 0.5556 8.9133 0.5428 8.9176 0.5417 0.5407 0.5421 8.9165 0.5373 8.9007 0.5277 8.9406 0.5551 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 -0.9131 0.4573 0.4586 0.4695 0.4595 0.4444 -0.9133 0.4572 -0.9176 0.4583 0.4593 0.4579 -0.9165 0.4627 -0.9007 0.4723 -0.9406 0.4449 1.6225 0.7754 0.8130 0.7648 0.7729 0.8286 1.6227 0.7754 1.6238 0.8197 0.8124 0.7739 1.6283 0.8129 1.6862 0.8018 1.6007 0.8282 1.6225 0.7754 0.8130 0.7648 0.7729 0.8286 1.6227 0.7754 1.6238 0.8197 0.8124 0.7739 1.6283 0.8129 1.6862 0.8018 1.6007 0.8282 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.7768 0.6793 0.1393 0.1307 0.7625 0.7740 0.1388 0.6898 0.7770 0.6797 0.6483 0.7755 0.1674 0.1716 0.1299 0.6462 0.1765 0.6234 0.6906 0 1 0 2 0 17 2 14 3 14 4 12 5 6 5 16 6 7 6 10 8 9 8 11 8 13 9 16 10 14 12 13 12 15 14 15 16 17 -0.005888632 -457.676445859006 -2.06613 -0.22132 -2.28746 0.88176 0.05259 0.93435 0.46275 -0.13023 0.33251 2.49320 6.33720 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:-1.2203,-1.3338,1.5936;-1.5163,-.9765,2.4366;-1.5143,-.6777,.931;-2.5788,.898,-.5933;-.7584,-1.4205,-2.3887;1.0612,.6915,1.3076;.1539,2.2514,.9061;-.2311,2.4909,1.7547;1.9909,-.7116,-1.1667;1.7811,-.5649,-.2137;-.5582,1.7674,.4427;2.4364,.0977,-1.4361;-.4166,-.5205,-2.3634;.478,-.6096,-1.9537;-1.7045,.609,-.3149;-1.2765,.2129,-1.116;1.3621,-.2307,1.424;.5259,-.7224,1.542; 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 296.6366967005 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 3.247e-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 0.021 sec Total time needed 0.025 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:-1.2203,-1.3338,1.5936;-1.5163,-.9765,2.4366;-1.5143,-.6777,.931;-2.5788,.898,-.5933;-.7584,-1.4205,-2.3887;1.0612,.6915,1.3076;.1539,2.2514,.9061;-.2311,2.4909,1.7547;1.9909,-.7116,-1.1667;1.7811,-.5649,-.2137;-.5582,1.7674,.4427;2.4364,.0977,-1.4361;-.4166,-.5205,-2.3634;.478,-.6096,-1.9537;-1.7045,.609,-.3149;-1.2765,.2129,-1.116;1.3621,-.2307,1.424;.5259,-.7224,1.542; 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 1310 GEPOL Volume 705.5013 GEPOL Surface-area 579.5232 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.2s -457.71810892 296.63669670 -754.35480562 -1221.57964985 467.22484423 -0.05816523 -912.58854038 454.87043146 2.00626041 29.999983593912 29.999983593912 59.999967187825 -30.069460346869 -2.678579384898 -32.748039731767 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 -530.3050 -530.0680 -530.0330 -530.0279 -530.0157 -529.8182 -30.5076 -30.1433 -30.0884 -29.9693 -29.6394 -29.4687 -16.2438 -15.8540 -15.8301 -15.7866 -15.7520 -15.5424 -13.1584 -12.8610 -12.3056 -12.2568 -12.0258 -11.5367 -10.2121 -9.9958 -9.9577 -9.9290 -9.8672 -9.7609 3.0819 4.4619 4.7404 4.9983 5.4592 6.6152 7.9023 8.3827 8.4908 9.2336 9.5813 9.8731 22.3322 22.4638 23.3092 23.7797 24.3278 24.6450 24.8730 25.6278 26.0530 26.3386 26.5117 26.8978 27.8330 28.1259 28.2520 28.7352 29.1540 30.6589 30.9482 31.2300 31.7527 32.1208 32.4679 33.2473 33.7599 33.9738 34.0655 36.9139 37.3659 39.0249 47.2448 47.8864 48.0051 48.1587 48.2615 48.4422 48.5391 48.5739 48.7197 48.7647 48.8253 48.9473 48.9805 49.1952 49.2651 49.4819 49.5475 51.0005 51.3489 51.5868 53.5924 54.1327 54.3177 55.7120 67.9304 68.5674 68.7060 68.9034 69.3981 70.4487 73.7070 73.9034 74.4118 74.9444 75.3404 75.9444 687.4952 688.8686 692.2869 694.7911 695.1499 696.2947 -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 -0.912985 0.457295 0.458549 0.469575 0.459389 0.444405 -0.913152 0.457176 -0.917166 0.458159 0.459215 0.457777 -0.916268 0.462502 -0.900856 0.472261 -0.940752 0.444875 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 8.9130 0.5427 0.5415 0.5304 0.5406 0.5556 8.9132 0.5428 8.9172 0.5418 0.5408 0.5422 8.9163 0.5375 8.9009 0.5277 8.9408 0.5551 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 -0.9130 0.4573 0.4585 0.4696 0.4594 0.4444 -0.9132 0.4572 -0.9172 0.4582 0.4592 0.4578 -0.9163 0.4625 -0.9009 0.4723 -0.9408 0.4449 1.6226 0.7755 0.8131 0.7648 0.7730 0.8287 1.6229 0.7755 1.6243 0.8198 0.8124 0.7740 1.6286 0.8131 1.6860 0.8019 1.6005 0.8282 1.6226 0.7755 0.8131 0.7648 0.7730 0.8287 1.6229 0.7755 1.6243 0.8198 0.8124 0.7740 1.6286 0.8131 1.6860 0.8019 1.6005 0.8282 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.7769 0.6793 0.1394 0.1307 0.7625 0.7741 0.1389 0.6897 0.7771 0.6797 0.6485 0.7756 0.1676 0.1715 0.1298 0.6463 0.1766 0.6233 0.6906 0 1 0 2 0 17 2 14 3 14 4 12 5 6 5 16 6 7 6 10 8 9 8 11 8 13 9 16 10 14 12 13 12 15 14 15 16 17 -0.005888632 -457.676365430532 -2.06613 -0.22117 -2.28730 0.88176 0.05267 0.93444 0.46275 -0.13059 0.33216 2.49304 6.33681