Orca 5.0.3 RELEASE 1 2 8s4p1d 4s 4s2p1d 2s 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 O H H H O H O H H H O H O H H O H H O H H 1 2 2 2 1 2 1 2 2 2 1 2 1 2 2 1 2 2 1 2 2 111.99579999999999 AuxInfo=1/0/N:1;11;5;7;13;16;19/rA:21nOHHHOHOHHHOHOHHOHHOHH/rB:s1;s1;;;s5;;s7;s5;s7;s4;s11;;s13;s13;;s16;s16;;s19;s19;/rC:-1.6626,1.1571,.141;-.8446,1.6979,.1062;-1.6585,.6341,-.6888;2.231,.2381,1.0628;-.8561,-.6739,1.9347;-.4286,-.1774,2.6389;-1.6612,-.3852,-2.177;-1.2432,-1.2428,-1.9585;-1.2271,.0138,1.3297;-2.5826,-.5994,-2.3532;2.5895,1.0888,1.3686;3.3731,1.2253,.8248;-.3942,-2.7909,-1.5614;.2119,-2.4044,-.9081;.1571,-2.9387,-2.3344;1.1812,-1.1326,.2181;.4577,-1.0364,.8838;.9561,-.4832,-.4563;.6652,2.6524,.1268;1.3474,2.1261,.5945;.5194,3.417,.6875; Method DFT(GTOs) Exchange PBE PBE kappa parameter XKappa 1.024500 XMuePBE 0.123457 Correlation PBE PBE beta parameter CBetaPBE 0.030000 LDAOpt PW91-LDA PostSCFGGA off Hybrid DFT is turned on ScalHFX 0.420000 ScalDFX 0.580000 ScalDFC 1.000000 ScalLDAC 1.000000 Perturbative correction 0.000000 Density functional embedding theory OFF RI-approximation to the Coulomb term is turned on functions 497 RIJ-ON(X) (HFX calculated with O(N)) on functions 497 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 70 Dim 133 ENuc 377.2322616403 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 3.517e-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 0.013 sec Total time needed 0.018 sec 0 1 pbeh-3c DEFGRID2 loosescf smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 cpcm smd true smdsolvent "WATER" 111.99579999999999 AuxInfo=1/0/N:1;11;5;7;13;16;19/rA:21nOHHHOHOHHHOHOHHOHHOHH/rB:s1;s1;;;s5;;s7;s5;s7;s4;s11;;s13;s13;;s16;s16;;s19;s19;/rC:-1.6626,1.1571,.141;-.8446,1.6979,.1062;-1.6585,.6341,-.6888;2.231,.2381,1.0628;-.8561,-.6739,1.9347;-.4286,-.1774,2.6389;-1.6612,-.3852,-2.177;-1.2432,-1.2428,-1.9585;-1.2271,.0138,1.3297;-2.5826,-.5994,-2.3532;2.5895,1.0888,1.3686;3.3731,1.2253,.8248;-.3942,-2.7909,-1.5614;.2119,-2.4044,-.9081;.1571,-2.9387,-2.3344;1.1812,-1.1326,.2181;.4577,-1.0364,.8838;.9561,-.4832,-.4563;.6652,2.6524,.1268;1.3474,2.1261,.5945;.5194,3.417,.6875; 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 1557 GEPOL Volume 829.9993 GEPOL Surface-area 691.2309 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.2s -534.00172924 377.23226164 -911.23399088 -1487.17375572 575.93976484 -0.06919955 -1064.68219621 530.68046697 2.00625850 35.000043497775 35.000043497775 70.000086995550 -35.077900964653 -3.121923642641 -38.199824607294 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -530.2964 -530.2486 -530.2476 -530.0335 -530.0100 -530.0052 -529.6950 -30.5239 -30.3037 -30.1651 -30.0691 -29.8613 -29.7379 -29.3576 -16.0482 -15.9791 -15.8851 -15.8104 -15.7927 -15.7377 -15.6255 -13.0320 -12.7727 -12.7108 -12.2590 -12.2002 -12.0366 -11.5372 -10.2406 -10.1278 -10.0449 -9.9783 -9.9240 -9.9004 -9.6440 2.7464 4.0625 4.7534 4.8640 5.1923 5.5600 6.7771 7.3822 7.8153 8.5374 8.6441 9.0452 9.7088 9.9039 21.9833 22.6966 23.3094 23.4704 24.0846 24.4031 24.6797 25.3656 25.6050 25.9308 26.1202 26.3004 26.4175 27.1896 27.4209 27.8354 28.2593 28.5084 28.7792 28.8143 30.5183 31.0017 31.0333 31.5762 31.7156 32.1092 32.6636 33.2891 33.7387 33.9194 34.4661 36.2342 36.3113 37.7654 40.5412 46.6655 47.5547 47.9090 48.1094 48.3328 48.3740 48.4506 48.5604 48.6260 48.6323 48.6908 48.7707 48.8312 48.8688 49.0660 49.0968 49.1719 49.3914 49.4133 49.5763 50.3901 50.9513 51.9520 53.2307 54.0308 54.6735 54.8026 55.3600 66.7128 67.3982 68.4203 68.5320 68.6950 69.2499 71.3374 73.1016 73.1489 74.1568 74.3619 75.0043 75.1052 75.6219 687.1195 688.7775 689.5268 693.7737 694.1125 695.1682 696.6377 -0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 O H H H O H O H H H O H O H H O H H O H H -0.956346 0.450670 0.450165 0.454373 -0.918498 0.457035 -0.913188 0.454467 0.457892 0.458830 -0.899282 0.463221 -0.897136 0.454809 0.463244 -0.900471 0.462406 0.458075 -0.914244 0.455280 0.458698 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 O H H H O H O H H H O H O H H O H H O H H 8.9563 0.5493 0.5498 0.5456 8.9185 0.5430 8.9132 0.5455 0.5421 0.5412 8.8993 0.5368 8.8971 0.5452 0.5368 8.9005 0.5376 0.5419 8.9142 0.5447 0.5413 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 -0.9563 0.4507 0.4502 0.4544 -0.9185 0.4570 -0.9132 0.4545 0.4579 0.4588 -0.8993 0.4632 -0.8971 0.4548 0.4632 -0.9005 0.4624 0.4581 -0.9142 0.4553 0.4587 1.5833 0.8236 0.8234 0.8140 1.6244 0.7759 1.6213 0.8196 0.8201 0.7735 1.6424 0.7701 1.6447 0.8116 0.7699 1.6735 0.8143 0.7798 1.6208 0.8191 0.7736 1.5833 0.8236 0.8234 0.8140 1.6244 0.7759 1.6213 0.8196 0.8201 0.7735 1.6424 0.7701 1.6447 0.8116 0.7699 1.6735 0.8143 0.7798 1.6208 0.8191 0.7736 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.6765 0.6806 0.1748 0.1458 0.1431 0.6947 0.1177 0.7758 0.6436 0.1712 0.6739 0.7751 0.1447 0.7719 0.1478 0.7012 0.7719 0.1100 0.6422 0.7635 0.6704 0.7752 0 1 0 2 0 8 1 18 2 6 3 10 3 15 4 5 4 8 4 16 6 7 6 9 7 12 10 11 10 19 12 13 12 14 13 15 15 16 15 17 18 19 18 20 -0.007034849 -533.955175238500 1.28644 0.23259 1.51903 0.53172 -0.14710 0.38463 -0.55995 -0.03927 -0.59922 1.67763 4.26420 Orca 5.0.3 RELEASE 1 2 8s4p1d 4s 4s2p1d 2s 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 O H H H O H O H H H O H O H H O H H O H H 1 2 2 2 1 2 1 2 2 2 1 2 1 2 2 1 2 2 1 2 2 111.99579999999999 AuxInfo=1/0/N:1;11;5;7;13;16;19/rA:21nOHHHOHOHHHOHOHHOHHOHH/rB:s1;s1;;;s5;;s7;s5;s7;s4;s11;;s13;s13;;s16;s16;;s19;s19;/rC:-1.6591,1.1569,.1385;-.8403,1.695,.1084;-1.6473,.6272,-.6854;2.2297,.2344,1.0594;-.8525,-.6706,1.9347;-.4244,-.1673,2.6343;-1.6637,-.385,-2.1778;-1.2442,-1.2449,-1.9713;-1.2261,.0137,1.3259;-2.5872,-.5981,-2.341;2.5822,1.0851,1.3734;3.3673,1.2287,.8353;-.3959,-2.7869,-1.5562;.2155,-2.401,-.9068;.1525,-2.9427,-2.3314;1.1814,-1.1334,.2155;.4507,-1.0405,.8746;.9618,-.4798,-.4582;.6685,2.6552,.1231;1.3524,2.1297,.5881;.509,3.4103,.6966; Method DFT(GTOs) Exchange PBE PBE kappa parameter XKappa 1.024500 XMuePBE 0.123457 Correlation PBE PBE beta parameter CBetaPBE 0.030000 LDAOpt PW91-LDA PostSCFGGA off Hybrid DFT is turned on ScalHFX 0.420000 ScalDFX 0.580000 ScalDFC 1.000000 ScalLDAC 1.000000 Perturbative correction 0.000000 Density functional embedding theory OFF RI-approximation to the Coulomb term is turned on functions 497 RIJ-ON(X) (HFX calculated with O(N)) on functions 497 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 70 Dim 133 ENuc 377.4233522628 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 3.515e-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 0 1 pbeh-3c DEFGRID2 loosescf smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 cpcm smd true smdsolvent "WATER" 111.99579999999999 AuxInfo=1/0/N:1;11;5;7;13;16;19/rA:21nOHHHOHOHHHOHOHHOHHOHH/rB:s1;s1;;;s5;;s7;s5;s7;s4;s11;;s13;s13;;s16;s16;;s19;s19;/rC:-1.6591,1.1569,.1385;-.8403,1.695,.1084;-1.6473,.6272,-.6854;2.2297,.2344,1.0594;-.8525,-.6706,1.9347;-.4244,-.1673,2.6343;-1.6637,-.385,-2.1778;-1.2442,-1.2449,-1.9713;-1.2261,.0137,1.3259;-2.5872,-.5981,-2.341;2.5822,1.0851,1.3734;3.3673,1.2287,.8353;-.3959,-2.7869,-1.5562;.2155,-2.401,-.9068;.1525,-2.9427,-2.3314;1.1814,-1.1334,.2155;.4507,-1.0405,.8746;.9618,-.4798,-.4582;.6685,2.6552,.1231;1.3524,2.1297,.5881;.509,3.4103,.6966; 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 1560 GEPOL Volume 829.9427 GEPOL Surface-area 690.9182 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.2s -534.00190946 377.42335226 -911.42526172 -1487.54909355 576.12383184 -0.06938298 -1064.68040707 530.67849761 2.00626257 35.000040588086 35.000040588086 70.000081176172 -35.077412714678 -3.121973849344 -38.199386564022 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -530.3135 -530.2487 -530.2373 -530.0296 -530.0280 -530.0109 -529.6896 -30.5243 -30.2980 -30.1608 -30.0729 -29.8587 -29.7337 -29.3665 -16.0372 -15.9742 -15.8765 -15.8079 -15.7893 -15.7316 -15.6314 -13.0293 -12.7775 -12.7122 -12.2618 -12.2009 -12.0420 -11.5508 -10.2433 -10.1200 -10.0435 -9.9813 -9.9213 -9.9046 -9.6464 2.7454 4.0621 4.7521 4.8658 5.1920 5.5430 6.7883 7.3841 7.8253 8.5305 8.6514 9.0508 9.7022 9.9160 21.9755 22.6767 23.3027 23.4611 24.0952 24.4038 24.6891 25.3699 25.5971 25.9268 26.1118 26.2904 26.4178 27.1891 27.4182 27.8399 28.2546 28.5283 28.7968 28.8301 30.5156 31.0201 31.0351 31.5594 31.7057 32.1271 32.6633 33.2996 33.7631 33.9257 34.4643 36.2358 36.3216 37.7333 40.6146 46.6522 47.5613 47.9151 48.1144 48.3279 48.3716 48.4463 48.5622 48.6256 48.6464 48.6907 48.7714 48.8323 48.8765 49.0598 49.0899 49.1781 49.3925 49.4174 49.5725 50.3750 50.9465 51.9268 53.2180 54.0141 54.6715 54.7880 55.3859 66.7376 67.4510 68.4057 68.5507 68.6457 69.2060 71.3536 73.0942 73.1654 74.1685 74.3516 74.9359 75.1332 75.6341 687.1148 688.7774 689.5443 693.8065 694.1274 695.1672 696.6645 -0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 O H H H O H O H H H O H O H H O H H O H H -0.956057 0.450428 0.450296 0.454305 -0.918546 0.456943 -0.913224 0.454475 0.457941 0.458712 -0.899402 0.463114 -0.897573 0.455016 0.463225 -0.900292 0.462537 0.458287 -0.914204 0.455268 0.458752 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 O H H H O H O H H H O H O H H O H H O H H 8.9561 0.5496 0.5497 0.5457 8.9185 0.5431 8.9132 0.5455 0.5421 0.5413 8.8994 0.5369 8.8976 0.5450 0.5368 8.9003 0.5375 0.5417 8.9142 0.5447 0.5412 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 -0.9561 0.4504 0.4503 0.4543 -0.9185 0.4569 -0.9132 0.4545 0.4579 0.4587 -0.8994 0.4631 -0.8976 0.4550 0.4632 -0.9003 0.4625 0.4583 -0.9142 0.4553 0.4588 1.5836 0.8240 0.8234 0.8141 1.6244 0.7760 1.6214 0.8197 0.8199 0.7735 1.6424 0.7701 1.6443 0.8116 0.7699 1.6743 0.8141 0.7796 1.6210 0.8191 0.7735 1.5836 0.8240 0.8234 0.8141 1.6244 0.7760 1.6214 0.8197 0.8199 0.7735 1.6424 0.7701 1.6443 0.8116 0.7699 1.6743 0.8141 0.7796 1.6210 0.8191 0.7735 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.6768 0.6803 0.1752 0.1460 0.1434 0.6945 0.1181 0.7759 0.6430 0.1714 0.6738 0.7752 0.1452 0.7719 0.1478 0.7002 0.7719 0.1109 0.6417 0.7633 0.6706 0.7752 0 1 0 2 0 8 1 18 2 6 3 10 3 15 4 5 4 8 4 16 6 7 6 9 7 12 10 11 10 19 12 13 12 14 13 15 15 16 15 17 18 19 18 20 -0.007044749 -533.955252201746 1.28803 0.23180 1.51982 0.51760 -0.14713 0.37047 -0.56077 -0.03758 -0.59835 1.67485 4.25714 Orca 5.0.3 RELEASE 1 2 8s4p1d 4s 4s2p1d 2s 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 O H H H O H O H H H O H O H H O H H O H H 1 2 2 2 1 2 1 2 2 2 1 2 1 2 2 1 2 2 1 2 2 111.99579999999999 AuxInfo=1/0/N:1;11;5;7;13;16;19/rA:21nOHHHOHOHHHOHOHHOHHOHH/rB:s1;s1;;;s5;;s7;s5;s7;s4;s11;;s13;s13;;s16;s16;;s19;s19;/rC:-1.6477,1.1552,.1325;-.8281,1.6899,.1019;-1.6375,.622,-.6874;2.2245,.2273,1.0567;-.8456,-.6664,1.9278;-.4179,-.157,2.6241;-1.6648,-.3874,-2.184;-1.2474,-1.2466,-1.9699;-1.2216,.0177,1.3184;-2.5944,-.5986,-2.3146;2.5681,1.078,1.3831;3.3572,1.2319,.8555;-.4004,-2.7828,-1.5514;.2152,-2.3917,-.9077;.1456,-2.951,-2.3273;1.181,-1.1375,.2021;.4592,-1.033,.8706;.9665,-.4742,-.4653;.6796,2.6641,.114;1.351,2.1299,.5862;.4875,3.3955,.7142; Method DFT(GTOs) Exchange PBE PBE kappa parameter XKappa 1.024500 XMuePBE 0.123457 Correlation PBE PBE beta parameter CBetaPBE 0.030000 LDAOpt PW91-LDA PostSCFGGA off Hybrid DFT is turned on ScalHFX 0.420000 ScalDFX 0.580000 ScalDFC 1.000000 ScalLDAC 1.000000 Perturbative correction 0.000000 Density functional embedding theory OFF RI-approximation to the Coulomb term is turned on functions 497 RIJ-ON(X) (HFX calculated with O(N)) on functions 497 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 70 Dim 133 ENuc 377.7860665425 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 3.502e-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 0.008 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" 111.99579999999999 AuxInfo=1/0/N:1;11;5;7;13;16;19/rA:21nOHHHOHOHHHOHOHHOHHOHH/rB:s1;s1;;;s5;;s7;s5;s7;s4;s11;;s13;s13;;s16;s16;;s19;s19;/rC:-1.6477,1.1552,.1325;-.8281,1.6899,.1019;-1.6375,.622,-.6874;2.2245,.2273,1.0567;-.8456,-.6664,1.9278;-.4179,-.157,2.6241;-1.6648,-.3874,-2.184;-1.2474,-1.2466,-1.9699;-1.2216,.0177,1.3184;-2.5944,-.5986,-2.3146;2.5681,1.078,1.3831;3.3572,1.2319,.8555;-.4004,-2.7828,-1.5514;.2152,-2.3917,-.9077;.1456,-2.951,-2.3273;1.181,-1.1375,.2021;.4592,-1.033,.8706;.9665,-.4742,-.4653;.6796,2.6641,.114;1.351,2.1299,.5862;.4875,3.3955,.7142; 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 1559 GEPOL Volume 830.2200 GEPOL Surface-area 690.8488 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.2s -534.00213798 377.78606654 -911.78820452 -1488.23713392 576.44892939 -0.06974012 -1064.67378950 530.67165152 2.00627598 35.000034937717 35.000034937717 70.000069875434 -35.076080949458 -3.122033993008 -38.198114942466 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -530.3294 -530.2425 -530.2398 -530.0537 -530.0307 -530.0150 -529.6956 -30.5267 -30.2905 -30.1544 -30.0796 -29.8510 -29.7274 -29.3807 -16.0328 -15.9609 -15.8635 -15.8053 -15.7731 -15.7140 -15.6365 -13.0168 -12.7869 -12.7198 -12.2760 -12.1941 -12.0551 -11.5867 -10.2411 -10.1167 -10.0408 -9.9809 -9.9234 -9.9056 -9.6540 2.7404 4.0602 4.7420 4.8740 5.1872 5.5186 6.7948 7.3988 7.8227 8.5399 8.6641 9.0545 9.7029 9.9124 21.9562 22.6397 23.3108 23.4615 24.0851 24.3984 24.6959 25.3769 25.5762 25.9163 26.1004 26.2951 26.4300 27.1851 27.4142 27.8334 28.2576 28.5616 28.8147 28.8669 30.5345 31.0075 31.0635 31.5463 31.7241 32.1368 32.6792 33.3285 33.7731 33.9255 34.4301 36.2684 36.3346 37.7463 40.6996 46.6497 47.5733 47.9231 48.1172 48.3057 48.3551 48.4350 48.5701 48.6218 48.6761 48.6858 48.7743 48.8498 48.8939 49.0467 49.0969 49.1821 49.3983 49.4211 49.5715 50.3544 50.9400 51.8859 53.1368 53.9772 54.6570 54.8096 55.4067 66.7922 67.4874 68.4112 68.5582 68.5642 69.1793 71.2808 73.0910 73.1606 74.1862 74.3503 74.9497 75.1076 75.6052 687.1099 688.7803 689.5721 693.8777 694.1329 695.2160 696.6904 -0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 O H H H O H O H H H O H O H H O H H O H H -0.955222 0.450069 0.450445 0.454098 -0.918597 0.456684 -0.913478 0.454416 0.458249 0.458510 -0.899213 0.463143 -0.898586 0.455493 0.462946 -0.900042 0.462683 0.458535 -0.913915 0.455156 0.458625 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 O H H H O H O H H H O H O H H O H H O H H 8.9552 0.5499 0.5496 0.5459 8.9186 0.5433 8.9135 0.5456 0.5418 0.5415 8.8992 0.5369 8.8986 0.5445 0.5371 8.9000 0.5373 0.5415 8.9139 0.5448 0.5414 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 -0.9552 0.4501 0.4504 0.4541 -0.9186 0.4567 -0.9135 0.4544 0.4582 0.4585 -0.8992 0.4631 -0.8986 0.4555 0.4629 -0.9000 0.4627 0.4585 -0.9139 0.4552 0.4586 1.5844 0.8246 0.8235 0.8142 1.6248 0.7762 1.6213 0.8199 0.8193 0.7736 1.6425 0.7700 1.6434 0.8115 0.7702 1.6754 0.8139 0.7794 1.6216 0.8192 0.7737 1.5844 0.8246 0.8235 0.8142 1.6248 0.7762 1.6213 0.8199 0.8193 0.7736 1.6425 0.7700 1.6434 0.8115 0.7702 1.6754 0.8139 0.7794 1.6216 0.8192 0.7737 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.6771 0.6799 0.1759 0.1461 0.1439 0.6946 0.1179 0.7761 0.6420 0.1722 0.6731 0.7755 0.1462 0.7718 0.1476 0.6978 0.7721 0.1132 0.6406 0.7630 0.6709 0.7754 0 1 0 2 0 8 1 18 2 6 3 10 3 15 4 5 4 8 4 16 6 7 6 9 7 12 10 11 10 19 12 13 12 14 13 15 15 16 15 17 18 19 18 20 -0.007068871 -533.955290788123 1.26491 0.23044 1.49535 0.51252 -0.14422 0.36831 -0.49351 -0.03322 -0.52673 1.62762 4.13709 Orca 5.0.3 RELEASE 1 2 8s4p1d 4s 4s2p1d 2s 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 O H H H O H O H H H O H O H H O H H O H H 1 2 2 2 1 2 1 2 2 2 1 2 1 2 2 1 2 2 1 2 2 111.99579999999999 AuxInfo=1/0/N:1;11;5;7;13;16;19/rA:21nOHHHOHOHHHOHOHHOHHOHH/rB:s1;s1;;;s5;;s7;s5;s7;s4;s11;;s13;s13;;s16;s16;;s19;s19;/rC:-1.6461,1.1538,.1323;-.8281,1.691,.0997;-1.6383,.6232,-.6898;2.2232,.2272,1.0605;-.8427,-.6658,1.9267;-.414,-.1562,2.622;-1.6663,-.3891,-2.1828;-1.2475,-1.248,-1.9694;-1.2183,.0183,1.317;-2.5959,-.6009,-2.311;2.566,1.0779,1.3866;3.3564,1.2316,.8603;-.4007,-2.7832,-1.5503;.2143,-2.3886,-.9079;.1447,-2.951,-2.326;1.1822,-1.1354,.1999;.4559,-1.0363,.8642;.9658,-.4753,-.4694;.6788,2.6648,.1159;1.3502,2.1303,.5883;.49,3.3968,.7127; Method DFT(GTOs) Exchange PBE PBE kappa parameter XKappa 1.024500 XMuePBE 0.123457 Correlation PBE PBE beta parameter CBetaPBE 0.030000 LDAOpt PW91-LDA PostSCFGGA off Hybrid DFT is turned on ScalHFX 0.420000 ScalDFX 0.580000 ScalDFC 1.000000 ScalLDAC 1.000000 Perturbative correction 0.000000 Density functional embedding theory OFF RI-approximation to the Coulomb term is turned on functions 497 RIJ-ON(X) (HFX calculated with O(N)) on functions 497 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 70 Dim 133 ENuc 377.8944135996 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 3.492e-02 Time for diagonalization 0.005 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.005 sec Total time needed 0.010 sec 0 1 pbeh-3c DEFGRID2 loosescf smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 cpcm smd true smdsolvent "WATER" 111.99579999999999 AuxInfo=1/0/N:1;11;5;7;13;16;19/rA:21nOHHHOHOHHHOHOHHOHHOHH/rB:s1;s1;;;s5;;s7;s5;s7;s4;s11;;s13;s13;;s16;s16;;s19;s19;/rC:-1.6461,1.1538,.1323;-.8281,1.691,.0997;-1.6383,.6232,-.6898;2.2232,.2272,1.0605;-.8427,-.6658,1.9267;-.414,-.1562,2.622;-1.6663,-.3891,-2.1828;-1.2475,-1.248,-1.9694;-1.2183,.0183,1.317;-2.5959,-.6009,-2.311;2.566,1.0779,1.3866;3.3564,1.2316,.8603;-.4007,-2.7832,-1.5503;.2143,-2.3886,-.9079;.1447,-2.951,-2.326;1.1822,-1.1354,.1999;.4559,-1.0363,.8642;.9658,-.4753,-.4694;.6788,2.6648,.1159;1.3502,2.1303,.5883;.49,3.3968,.7127; 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 1558 GEPOL Volume 829.9693 GEPOL Surface-area 690.5803 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.2s -534.00221748 377.89441360 -911.89663108 -1488.44872665 576.55209557 -0.06954695 -1064.67757896 530.67536149 2.00626910 35.000034669367 35.000034669367 70.000069338735 -35.076580121912 -3.122132582392 -38.198712704304 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -530.3280 -530.2360 -530.2357 -530.0435 -530.0241 -530.0039 -529.7101 -30.5293 -30.2924 -30.1562 -30.0820 -29.8549 -29.7288 -29.3814 -16.0347 -15.9649 -15.8685 -15.8090 -15.7732 -15.7166 -15.6398 -13.0213 -12.7868 -12.7197 -12.2747 -12.1936 -12.0551 -11.5840 -10.2420 -10.1158 -10.0419 -9.9809 -9.9199 -9.9048 -9.6555 2.7435 4.0625 4.7482 4.8809 5.1932 5.5227 6.7996 7.4014 7.8276 8.5434 8.6700 9.0558 9.7151 9.9124 21.9573 22.6349 23.3123 23.4681 24.0864 24.3970 24.6957 25.3726 25.5763 25.9166 26.1029 26.2939 26.4308 27.1912 27.4107 27.8413 28.2542 28.5696 28.8202 28.8660 30.5412 31.0098 31.0684 31.5587 31.7455 32.1392 32.6840 33.3377 33.7866 33.9342 34.4409 36.2736 36.3513 37.7273 40.6906 46.6461 47.5732 47.9217 48.1174 48.3103 48.3564 48.4354 48.5684 48.6223 48.6727 48.6851 48.7694 48.8474 48.8924 49.0457 49.0976 49.1832 49.3996 49.4208 49.5700 50.3505 50.9542 51.8895 53.1417 53.9726 54.6551 54.8071 55.4049 66.8095 67.4904 68.4241 68.5763 68.6015 69.2093 71.2919 73.1128 73.1638 74.1976 74.3664 74.9520 75.1373 75.6273 687.1211 688.7907 689.5833 693.8889 694.1408 695.2200 696.6918 -0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 O H H H O H O H H H O H O H H O H H O H H -0.955416 0.450214 0.450527 0.454135 -0.918621 0.456580 -0.913379 0.454391 0.458284 0.458488 -0.899231 0.463178 -0.898493 0.455472 0.462880 -0.900053 0.462713 0.458495 -0.913763 0.455207 0.458392 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 O H H H O H O H H H O H O H H O H H O H H 8.9554 0.5498 0.5495 0.5459 8.9186 0.5434 8.9134 0.5456 0.5417 0.5415 8.8992 0.5368 8.8985 0.5445 0.5371 8.9001 0.5373 0.5415 8.9138 0.5448 0.5416 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 -0.9554 0.4502 0.4505 0.4541 -0.9186 0.4566 -0.9134 0.4544 0.4583 0.4585 -0.8992 0.4632 -0.8985 0.4555 0.4629 -0.9001 0.4627 0.4585 -0.9138 0.4552 0.4584 1.5842 0.8244 0.8235 0.8142 1.6248 0.7763 1.6215 0.8199 0.8193 0.7737 1.6425 0.7700 1.6435 0.8115 0.7702 1.6755 0.8139 0.7794 1.6217 0.8192 0.7738 1.5842 0.8244 0.8235 0.8142 1.6248 0.7763 1.6215 0.8199 0.8193 0.7737 1.6425 0.7700 1.6435 0.8115 0.7702 1.6755 0.8139 0.7794 1.6217 0.8192 0.7738 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.6770 0.6796 0.1762 0.1461 0.1441 0.6946 0.1178 0.7762 0.6417 0.1724 0.6730 0.7755 0.1463 0.7718 0.1476 0.6976 0.7722 0.1134 0.6404 0.7630 0.6708 0.7756 0 1 0 2 0 8 1 18 2 6 3 10 3 15 4 5 4 8 4 16 6 7 6 9 7 12 10 11 10 19 12 13 12 14 13 15 15 16 15 17 18 19 18 20 -0.007072892 -533.955348535082 1.26195 0.23073 1.49268 0.51282 -0.14405 0.36876 -0.50369 -0.03468 -0.53837 1.62909 4.14081 Orca 5.0.3 RELEASE 1 2 8s4p1d 4s 4s2p1d 2s 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 O H H H O H O H H H O H O H H O H H O H H 1 2 2 2 1 2 1 2 2 2 1 2 1 2 2 1 2 2 1 2 2 111.99579999999999 AuxInfo=1/0/N:1;11;5;7;13;16;19/rA:21nOHHHOHOHHHOHOHHOHHOHH/rB:s1;s1;;;s5;;s7;s5;s7;s4;s11;;s13;s13;;s16;s16;;s19;s19;/rC:-1.6414,1.1541,.1282;-.8233,1.6918,.094;-1.634,.6222,-.6941;2.2197,.2259,1.0626;-.8353,-.6629,1.9215;-.4071,-.1526,2.6162;-1.6713,-.3932,-2.1803;-1.2494,-1.252,-1.9707;-1.2112,.0207,1.3112;-2.6017,-.6054,-2.3003;2.5587,1.0749,1.3956;3.3528,1.2333,.8749;-.4035,-2.7825,-1.5477;.2124,-2.3878,-.9062;.1407,-2.9532,-2.3224;1.1813,-1.136,.1895;.4571,-1.0358,.8559;.9672,-.4726,-.4764;.6814,2.67,.1178;1.3508,2.1328,.5908;.485,3.393,.7193; Method DFT(GTOs) Exchange PBE PBE kappa parameter XKappa 1.024500 XMuePBE 0.123457 Correlation PBE PBE beta parameter CBetaPBE 0.030000 LDAOpt PW91-LDA PostSCFGGA off Hybrid DFT is turned on ScalHFX 0.420000 ScalDFX 0.580000 ScalDFC 1.000000 ScalLDAC 1.000000 Perturbative correction 0.000000 Density functional embedding theory OFF RI-approximation to the Coulomb term is turned on functions 497 RIJ-ON(X) (HFX calculated with O(N)) on functions 497 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 70 Dim 133 ENuc 378.1277412375 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 3.479e-02 Time for diagonalization 0.005 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.005 sec Total time needed 0.010 sec 0 1 pbeh-3c DEFGRID2 loosescf smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 cpcm smd true smdsolvent "WATER" 111.99579999999999 AuxInfo=1/0/N:1;11;5;7;13;16;19/rA:21nOHHHOHOHHHOHOHHOHHOHH/rB:s1;s1;;;s5;;s7;s5;s7;s4;s11;;s13;s13;;s16;s16;;s19;s19;/rC:-1.6414,1.1541,.1282;-.8233,1.6918,.094;-1.634,.6222,-.6941;2.2197,.2259,1.0626;-.8353,-.6629,1.9215;-.4071,-.1526,2.6162;-1.6713,-.3932,-2.1803;-1.2494,-1.252,-1.9707;-1.2112,.0207,1.3112;-2.6017,-.6054,-2.3003;2.5587,1.0749,1.3956;3.3528,1.2333,.8749;-.4035,-2.7825,-1.5477;.2124,-2.3878,-.9062;.1407,-2.9532,-2.3224;1.1813,-1.136,.1895;.4571,-1.0358,.8559;.9672,-.4726,-.4764;.6814,2.67,.1178;1.3508,2.1328,.5908;.485,3.393,.7193; 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 1553 GEPOL Volume 829.7212 GEPOL Surface-area 690.2340 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.2s -534.00228396 378.12774124 -912.13002519 -1488.90727776 576.77725256 -0.06950676 -1064.68302851 530.68074455 2.00625902 35.000032945141 35.000032945141 70.000065890282 -35.077508221466 -3.122320184788 -38.199828406253 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -530.3226 -530.2413 -530.2321 -530.0336 -530.0262 -530.0053 -529.7043 -30.5337 -30.2963 -30.1596 -30.0828 -29.8593 -29.7306 -29.3749 -16.0382 -15.9670 -15.8750 -15.8150 -15.7770 -15.7185 -15.6323 -13.0219 -12.7901 -12.7225 -12.2744 -12.1936 -12.0566 -11.5848 -10.2428 -10.1157 -10.0403 -9.9819 -9.9191 -9.9043 -9.6522 2.7470 4.0665 4.7563 4.8922 5.2008 5.5232 6.8089 7.4126 7.8311 8.5509 8.6761 9.0620 9.7273 9.9124 21.9585 22.6193 23.3207 23.4758 24.0862 24.3996 24.6970 25.3681 25.5731 25.9079 26.1085 26.2853 26.4305 27.2031 27.4074 27.8491 28.2487 28.5840 28.8292 28.8722 30.5471 31.0117 31.0798 31.5747 31.7675 32.1446 32.7068 33.3457 33.8063 33.9546 34.4458 36.2894 36.3714 37.7232 40.7057 46.6488 47.5762 47.9213 48.1169 48.3064 48.3627 48.4351 48.5691 48.6219 48.6730 48.6877 48.7635 48.8430 48.8934 49.0487 49.0950 49.1873 49.3981 49.4216 49.5712 50.3332 50.9694 51.8755 53.1352 53.9622 54.6525 54.7986 55.4069 66.8314 67.4897 68.4715 68.5920 68.6331 69.2350 71.3138 73.1433 73.1649 74.2179 74.3822 74.9822 75.1453 75.6277 687.1331 688.7959 689.5949 693.9173 694.1418 695.2405 696.7166 -0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 O H H H O H O H H H O H O H H O H H O H H -0.955523 0.450176 0.450729 0.454107 -0.918861 0.456516 -0.913597 0.454587 0.458346 0.458518 -0.898952 0.463292 -0.898944 0.455735 0.462841 -0.900243 0.462965 0.458481 -0.913657 0.455106 0.458378 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 O H H H O H O H H H O H O H H O H H O H H 8.9555 0.5498 0.5493 0.5459 8.9189 0.5435 8.9136 0.5454 0.5417 0.5415 8.8990 0.5367 8.8989 0.5443 0.5372 8.9002 0.5370 0.5415 8.9137 0.5449 0.5416 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 -0.9555 0.4502 0.4507 0.4541 -0.9189 0.4565 -0.9136 0.4546 0.4583 0.4585 -0.8990 0.4633 -0.8989 0.4557 0.4628 -0.9002 0.4630 0.4585 -0.9137 0.4551 0.4584 1.5843 0.8243 0.8233 0.8141 1.6245 0.7764 1.6215 0.8198 0.8193 0.7736 1.6428 0.7699 1.6433 0.8115 0.7702 1.6754 0.8136 0.7794 1.6218 0.8193 0.7737 1.5843 0.8243 0.8233 0.8141 1.6245 0.7764 1.6215 0.8198 0.8193 0.7736 1.6428 0.7699 1.6433 0.8115 0.7702 1.6754 0.8136 0.7794 1.6218 0.8193 0.7737 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.6770 0.6788 0.1768 0.1460 0.1447 0.6952 0.1171 0.7762 0.6410 0.1727 0.6721 0.7754 0.1470 0.7717 0.1476 0.6964 0.7722 0.1145 0.6398 0.7631 0.6710 0.7756 0 1 0 2 0 8 1 18 2 6 3 10 3 15 4 5 4 8 4 16 6 7 6 9 7 12 10 11 10 19 12 13 12 14 13 15 15 16 15 17 18 19 18 20 -0.007084258 -533.955339632812 1.26485 0.23199 1.49683 0.50913 -0.14218 0.36695 -0.49442 -0.03276 -0.52719 1.62883 4.14016 Orca 5.0.3 RELEASE 1 2 8s4p1d 4s 4s2p1d 2s 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 O H H H O H O H H H O H O H H O H H O H H 1 2 2 2 1 2 1 2 2 2 1 2 1 2 2 1 2 2 1 2 2 111.99579999999999 AuxInfo=1/0/N:1;11;5;7;13;16;19/rA:21nOHHHOHOHHHOHOHHOHHOHH/rB:s1;s1;;;s5;;s7;s5;s7;s4;s11;;s13;s13;;s16;s16;;s19;s19;/rC:-1.6358,1.1545,.122;-.8185,1.6938,.0866;-1.6293,.6225,-.7008;2.2161,.2263,1.0696;-.8298,-.66,1.9156;-.3971,-.1504,2.608;-1.6762,-.3986,-2.18;-1.254,-1.2559,-1.9637;-1.2055,.0238,1.3051;-2.6081,-.6105,-2.2895;2.5533,1.075,1.4041;3.3501,1.2328,.8879;-.406,-2.7833,-1.544;.2127,-2.3819,-.9088;.134,-2.9576,-2.321;1.183,-1.1354,.1822;.457,-1.0368,.847;.9694,-.4732,-.4849;.6853,2.6751,.1199;1.3492,2.1337,.5959;.4784,3.3905,.728; Method DFT(GTOs) Exchange PBE PBE kappa parameter XKappa 1.024500 XMuePBE 0.123457 Correlation PBE PBE beta parameter CBetaPBE 0.030000 LDAOpt PW91-LDA PostSCFGGA off Hybrid DFT is turned on ScalHFX 0.420000 ScalDFX 0.580000 ScalDFC 1.000000 ScalLDAC 1.000000 Perturbative correction 0.000000 Density functional embedding theory OFF RI-approximation to the Coulomb term is turned on functions 497 RIJ-ON(X) (HFX calculated with O(N)) on functions 497 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 70 Dim 133 ENuc 378.2736079693 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 3.470e-02 Time for diagonalization 0.005 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.005 sec Total time needed 0.011 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" 111.99579999999999 AuxInfo=1/0/N:1;11;5;7;13;16;19/rA:21nOHHHOHOHHHOHOHHOHHOHH/rB:s1;s1;;;s5;;s7;s5;s7;s4;s11;;s13;s13;;s16;s16;;s19;s19;/rC:-1.6358,1.1545,.122;-.8185,1.6938,.0866;-1.6293,.6225,-.7008;2.2161,.2263,1.0696;-.8298,-.66,1.9156;-.3971,-.1504,2.608;-1.6762,-.3986,-2.18;-1.254,-1.2559,-1.9637;-1.2055,.0238,1.3051;-2.6081,-.6105,-2.2895;2.5533,1.075,1.4041;3.3501,1.2328,.8879;-.406,-2.7833,-1.544;.2127,-2.3819,-.9088;.134,-2.9576,-2.321;1.183,-1.1354,.1822;.457,-1.0368,.847;.9694,-.4732,-.4849;.6853,2.6751,.1199;1.3492,2.1337,.5959;.4784,3.3905,.728; 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 1554 GEPOL Volume 829.6072 GEPOL Surface-area 690.0779 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.2s -534.00236054 378.27360797 -912.27596850 -1489.18486542 576.90889691 -0.06957645 -1064.67944367 530.67708314 2.00626610 35.000032836157 35.000032836157 70.000065672315 -35.077139581513 -3.122381496387 -38.199521077900 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -530.3212 -530.2449 -530.2277 -530.0311 -530.0266 -530.0032 -529.7077 -30.5348 -30.2971 -30.1588 -30.0812 -29.8565 -29.7279 -29.3708 -16.0413 -15.9662 -15.8787 -15.8139 -15.7749 -15.7161 -15.6298 -13.0170 -12.7889 -12.7256 -12.2744 -12.1911 -12.0576 -11.5895 -10.2417 -10.1167 -10.0430 -9.9792 -9.9162 -9.9003 -9.6513 2.7460 4.0653 4.7550 4.9022 5.2016 5.5174 6.8104 7.4229 7.8282 8.5596 8.6837 9.0631 9.7350 9.9140 21.9627 22.6099 23.3257 23.4815 24.0820 24.3943 24.6973 25.3636 25.5677 25.9017 26.1085 26.2894 26.4332 27.2047 27.3987 27.8509 28.2406 28.5927 28.8273 28.8804 30.5524 31.0030 31.1032 31.5815 31.8019 32.1397 32.7176 33.3559 33.8178 33.9576 34.4429 36.3051 36.3771 37.7102 40.7134 46.6455 47.5768 47.9220 48.1171 48.3089 48.3629 48.4375 48.5693 48.6243 48.6764 48.6901 48.7642 48.8466 48.8978 49.0495 49.1050 49.1882 49.4006 49.4232 49.5723 50.3279 50.9827 51.8631 53.1180 53.9538 54.6517 54.8026 55.4100 66.8542 67.4949 68.4785 68.6020 68.6195 69.2445 71.3113 73.1497 73.1761 74.2256 74.3962 74.9947 75.1413 75.6287 687.1388 688.7995 689.6095 693.9414 694.1538 695.2620 696.7267 -0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 O H H H O H O H H H O H O H H O H H O H H -0.955701 0.450064 0.450865 0.454164 -0.918966 0.456495 -0.913637 0.454586 0.458424 0.458537 -0.898777 0.463365 -0.899182 0.455776 0.462783 -0.900345 0.463080 0.458542 -0.913550 0.455031 0.458444 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 O H H H O H O H H H O H O H H O H H O H H 8.9557 0.5499 0.5491 0.5458 8.9190 0.5435 8.9136 0.5454 0.5416 0.5415 8.8988 0.5366 8.8992 0.5442 0.5372 8.9003 0.5369 0.5415 8.9136 0.5450 0.5416 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 -0.9557 0.4501 0.4509 0.4542 -0.9190 0.4565 -0.9136 0.4546 0.4584 0.4585 -0.8988 0.4634 -0.8992 0.4558 0.4628 -0.9003 0.4631 0.4585 -0.9136 0.4550 0.4584 1.5841 0.8244 0.8232 0.8140 1.6244 0.7765 1.6216 0.8199 0.8192 0.7736 1.6431 0.7698 1.6431 0.8117 0.7703 1.6754 0.8135 0.7794 1.6221 0.8194 0.7737 1.5841 0.8244 0.8232 0.8140 1.6244 0.7765 1.6216 0.8199 0.8192 0.7736 1.6431 0.7698 1.6431 0.8117 0.7703 1.6754 0.8135 0.7794 1.6221 0.8194 0.7737 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.6769 0.6780 0.1772 0.1462 0.1452 0.6956 0.1164 0.7762 0.6405 0.1730 0.6716 0.7754 0.1476 0.7716 0.1475 0.6954 0.7722 0.1157 0.6392 0.7631 0.6712 0.7755 0 1 0 2 0 8 1 18 2 6 3 10 3 15 4 5 4 8 4 16 6 7 6 9 7 12 10 11 10 19 12 13 12 14 13 15 15 16 15 17 18 19 18 20 -0.007094752 -533.955355159649 1.25419 0.23282 1.48701 0.50150 -0.14052 0.36098 -0.48283 -0.03092 -0.51375 1.61414 4.10281 Orca 5.0.3 RELEASE 1 2 8s4p1d 4s 4s2p1d 2s 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 O H H H O H O H H H O H O H H O H H O H H 1 2 2 2 1 2 1 2 2 2 1 2 1 2 2 1 2 2 1 2 2 111.99579999999999 AuxInfo=1/0/N:1;11;5;7;13;16;19/rA:21nOHHHOHOHHHOHOHHOHHOHH/rB:s1;s1;;;s5;;s7;s5;s7;s4;s11;;s13;s13;;s16;s16;;s19;s19;/rC:-1.6358,1.1545,.122;-.8185,1.6938,.0866;-1.6293,.6225,-.7008;2.2161,.2263,1.0696;-.8298,-.66,1.9156;-.3971,-.1504,2.608;-1.6762,-.3986,-2.18;-1.254,-1.2559,-1.9637;-1.2055,.0238,1.3051;-2.6081,-.6105,-2.2895;2.5533,1.075,1.4041;3.3501,1.2328,.8879;-.406,-2.7833,-1.544;.2127,-2.3819,-.9088;.134,-2.9576,-2.321;1.183,-1.1354,.1822;.457,-1.0368,.847;.9694,-.4732,-.4849;.6853,2.6751,.1199;1.3492,2.1337,.5959;.4784,3.3905,.728; Method DFT(GTOs) Exchange PBE PBE kappa parameter XKappa 1.024500 XMuePBE 0.123457 Correlation PBE PBE beta parameter CBetaPBE 0.030000 LDAOpt PW91-LDA PostSCFGGA off Hybrid DFT is turned on ScalHFX 0.420000 ScalDFX 0.580000 ScalDFC 1.000000 ScalLDAC 1.000000 Perturbative correction 0.000000 Density functional embedding theory OFF RI-approximation to the Coulomb term is turned on functions 497 RIJ-ON(X) (HFX calculated with O(N)) on functions 497 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 70 Dim 133 ENuc 378.2736079693 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 3.470e-02 Time for diagonalization 0.005 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.005 sec Total time needed 0.010 sec 0 1 pbeh-3c DEFGRID2 loosescf smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 cpcm smd true smdsolvent "WATER" 111.99579999999999 AuxInfo=1/0/N:1;11;5;7;13;16;19/rA:21nOHHHOHOHHHOHOHHOHHOHH/rB:s1;s1;;;s5;;s7;s5;s7;s4;s11;;s13;s13;;s16;s16;;s19;s19;/rC:-1.6358,1.1545,.122;-.8185,1.6938,.0866;-1.6293,.6225,-.7008;2.2161,.2263,1.0696;-.8298,-.66,1.9156;-.3971,-.1504,2.608;-1.6762,-.3986,-2.18;-1.254,-1.2559,-1.9637;-1.2055,.0238,1.3051;-2.6081,-.6105,-2.2895;2.5533,1.075,1.4041;3.3501,1.2328,.8879;-.406,-2.7833,-1.544;.2127,-2.3819,-.9088;.134,-2.9576,-2.321;1.183,-1.1354,.1822;.457,-1.0368,.847;.9694,-.4732,-.4849;.6853,2.6751,.1199;1.3492,2.1337,.5959;.4784,3.3905,.728; 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 1554 GEPOL Volume 829.6072 GEPOL Surface-area 690.0779 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.2s -534.00237944 378.27360797 -912.27598741 -1489.18612107 576.91013366 -0.06957736 -1064.68070566 530.67832621 2.00626378 35.000032836456 35.000032836456 70.000065672912 -35.077174913078 -3.122383319026 -38.199558232105 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -530.3217 -530.2421 -530.2316 -530.0366 -530.0285 -530.0044 -529.7076 -30.5351 -30.2976 -30.1595 -30.0817 -29.8576 -29.7285 -29.3711 -16.0415 -15.9664 -15.8791 -15.8148 -15.7756 -15.7167 -15.6300 -13.0175 -12.7892 -12.7260 -12.2745 -12.1915 -12.0584 -11.5898 -10.2420 -10.1168 -10.0431 -9.9805 -9.9166 -9.9015 -9.6514 2.7460 4.0650 4.7548 4.9020 5.2014 5.5172 6.8099 7.4226 7.8282 8.5593 8.6832 9.0625 9.7348 9.9136 21.9626 22.6099 23.3255 23.4813 24.0817 24.3940 24.6971 25.3632 25.5675 25.9014 26.1086 26.2890 26.4327 27.2044 27.3986 27.8506 28.2404 28.5924 28.8269 28.8800 30.5521 31.0025 31.1024 31.5806 31.8015 32.1394 32.7171 33.3557 33.8174 33.9567 34.4424 36.3049 36.3768 37.7099 40.7129 46.6451 47.5766 47.9219 48.1167 48.3078 48.3626 48.4370 48.5694 48.6240 48.6760 48.6899 48.7633 48.8458 48.8974 49.0495 49.1045 49.1881 49.4000 49.4231 49.5719 50.3276 50.9825 51.8627 53.1174 53.9537 54.6515 54.8022 55.4094 66.8540 67.4948 68.4784 68.6015 68.6184 69.2440 71.3112 73.1502 73.1753 74.2246 74.3955 74.9946 75.1412 75.6286 687.1375 688.7985 689.6078 693.9404 694.1519 695.2608 696.7260 -0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 O H H H O H O H H H O H O H H O H H O H H -0.955727 0.450081 0.450888 0.454137 -0.918993 0.456505 -0.913668 0.454619 0.458435 0.458540 -0.898713 0.463361 -0.899264 0.455790 0.462821 -0.900367 0.463097 0.458555 -0.913620 0.455052 0.458472 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 O H H H O H O H H H O H O H H O H H O H H 8.9557 0.5499 0.5491 0.5459 8.9190 0.5435 8.9137 0.5454 0.5416 0.5415 8.8987 0.5366 8.8993 0.5442 0.5372 8.9004 0.5369 0.5414 8.9136 0.5449 0.5415 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 -0.9557 0.4501 0.4509 0.4541 -0.9190 0.4565 -0.9137 0.4546 0.4584 0.4585 -0.8987 0.4634 -0.8993 0.4558 0.4628 -0.9004 0.4631 0.4586 -0.9136 0.4551 0.4585 1.5841 0.8244 0.8232 0.8140 1.6244 0.7765 1.6216 0.8199 0.8192 0.7736 1.6432 0.7698 1.6430 0.8117 0.7703 1.6754 0.8135 0.7794 1.6220 0.8193 0.7736 1.5841 0.8244 0.8232 0.8140 1.6244 0.7765 1.6216 0.8199 0.8192 0.7736 1.6432 0.7698 1.6430 0.8117 0.7703 1.6754 0.8135 0.7794 1.6220 0.8193 0.7736 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.6769 0.6780 0.1772 0.1462 0.1453 0.6957 0.1163 0.7761 0.6405 0.1730 0.6715 0.7754 0.1476 0.7716 0.1475 0.6953 0.7722 0.1157 0.6392 0.7631 0.6711 0.7755 0 1 0 2 0 8 1 18 2 6 3 10 3 15 4 5 4 8 4 16 6 7 6 9 7 12 10 11 10 19 12 13 12 14 13 15 15 16 15 17 18 19 18 20 -0.007094752 -533.955374065909 1.25419 0.23310 1.48728 0.50150 -0.14038 0.36112 -0.48283 -0.03100 -0.51383 1.61445 4.10360