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 21 22 23 O H H H H O H O H H H O H O H O H H O H H O H H 1 2 2 2 2 1 2 1 2 2 2 1 2 1 2 1 2 2 1 2 2 1 2 2 127.99519999999998 AuxInfo=1/0/N:1;12;14;6;8;16;19;22/rA:24nOHHHHOHOHHHOHOHOHHOHHOHH/rB:s1;s1;;;;s6;;s8;s6;s8;s4;s12;s5;s14;;s16;s16;;s19;s19;;s22;s22;/rC:1.2389,1.5621,-1.2558;1.5048,1.6082,-.3068;1.705,2.2773,-1.6962;-.2532,-1.5139,-1.4743;-.555,1.4931,-1.359;1.9523,1.4551,1.3546;2.9139,1.478,1.318;1.4815,-1.2782,-1.3574;1.5057,-.3149,-1.4907;1.7321,.5064,1.4859;1.5389,-1.3737,-.3882;-1.2365,-1.5324,-1.4178;-1.5271,-2.2011,-2.0457;-1.5135,1.2987,-1.3585;-1.5527,.3362,-1.4959;-2.0479,1.2496,1.3132;-3.0068,1.2686,1.3872;-1.8735,1.3246,.3462;-1.3673,-1.4186,1.3951;-1.6329,-.4754,1.4583;-1.4305,-1.6089,.4416;1.3003,-1.1972,1.4367;1.681,-1.8035,2.0798;.3176,-1.3079,1.4992; 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 568 RIJ-ON(X) (HFX calculated with O(N)) on functions 568 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 80 Dim 152 ENuc 500.2451033374 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 0.007 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 0.017 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" 127.99519999999998 AuxInfo=1/0/N:1;12;14;6;8;16;19;22/rA:24nOHHHHOHOHHHOHOHOHHOHHOHH/rB:s1;s1;;;;s6;;s8;s6;s8;s4;s12;s5;s14;;s16;s16;;s19;s19;;s22;s22;/rC:1.2389,1.5621,-1.2558;1.5048,1.6082,-.3068;1.705,2.2773,-1.6962;-.2532,-1.5139,-1.4743;-.555,1.4931,-1.359;1.9523,1.4551,1.3546;2.9139,1.478,1.318;1.4815,-1.2782,-1.3574;1.5057,-.3149,-1.4907;1.7321,.5064,1.4859;1.5389,-1.3737,-.3882;-1.2365,-1.5324,-1.4178;-1.5271,-2.2011,-2.0457;-1.5135,1.2987,-1.3585;-1.5527,.3362,-1.4959;-2.0479,1.2496,1.3132;-3.0068,1.2686,1.3872;-1.8735,1.3246,.3462;-1.3673,-1.4186,1.3951;-1.6329,-.4754,1.4583;-1.4305,-1.6089,.4416;1.3003,-1.1972,1.4367;1.681,-1.8035,2.0798;.3176,-1.3079,1.4992; 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 1729 GEPOL Volume 929.2699 GEPOL Surface-area 739.0950 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.3s) Overall time for CPCM initialization 0.3s -610.30336186 500.24510334 -1110.54846520 -1838.51576562 727.96730042 -0.06382915 -1216.76361470 606.46025284 2.00633695 40.000017470796 40.000017470796 80.000034941591 -40.088029451280 -3.575556091959 -43.663585543238 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -530.2912 -530.2491 -530.2318 -530.1302 -529.9618 -529.9308 -529.8387 -529.8293 -30.5475 -30.2701 -30.2288 -30.0806 -29.8670 -29.6972 -29.6629 -29.3874 -16.2014 -16.1659 -16.0807 -15.8633 -15.7516 -15.6559 -15.6464 -15.5764 -13.4990 -12.9189 -12.7451 -12.3914 -12.2014 -11.9499 -11.8383 -11.2801 -10.2149 -10.1594 -10.1183 -9.9743 -9.8856 -9.8772 -9.8173 -9.7589 2.9078 4.1365 4.4516 4.6306 5.2544 6.4158 6.5510 6.6390 7.9568 8.5510 8.8488 8.8580 9.2737 9.3532 9.6218 10.0154 21.9783 22.6141 22.9961 23.3752 23.8265 24.1775 24.3413 24.5614 25.1598 25.4784 25.5547 25.9693 26.4612 26.7315 26.7890 27.4297 27.6236 28.0057 28.3958 29.1385 29.5095 29.7407 30.2173 30.4049 31.0146 31.2315 31.8080 32.0619 32.4273 32.9871 33.1555 33.5638 34.0751 34.2777 35.1720 35.7926 37.5513 38.9101 39.0718 39.7079 45.4064 47.9217 48.0815 48.2270 48.2556 48.3450 48.3906 48.4685 48.5285 48.5766 48.6058 48.6985 48.7902 48.8477 48.8815 48.9926 49.0871 49.1512 49.2394 49.3119 49.4944 50.0647 50.8016 51.8000 52.1820 53.3716 53.4836 53.6475 54.4343 54.6393 55.1872 55.5530 67.7320 68.4237 68.9088 69.3213 69.6804 69.9926 70.1657 70.2394 73.6194 74.0386 74.1857 74.6420 74.8349 75.0689 75.2795 75.5036 685.7252 690.6351 691.7241 692.1972 694.4898 695.4003 695.5589 696.4119 -0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 O H H H H O H O H H H O H O H O H H O H H O H H -0.899689 0.466335 0.467964 0.461364 0.455384 -0.910851 0.460459 -0.933442 0.451294 0.465484 0.453844 -0.900655 0.467457 -0.941252 0.449229 -0.918255 0.456230 0.454181 -0.942883 0.450993 0.450287 -0.901304 0.469392 0.468431 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 O H H H H O H O H H H O H O H O H H O H H O H H 8.8997 0.5337 0.5320 0.5386 0.5446 8.9109 0.5395 8.9334 0.5487 0.5345 0.5462 8.9007 0.5325 8.9413 0.5508 8.9183 0.5438 0.5458 8.9429 0.5490 0.5497 8.9013 0.5306 0.5316 8.0000 1.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 -0.8997 0.4663 0.4680 0.4614 0.4554 -0.9109 0.4605 -0.9334 0.4513 0.4655 0.4538 -0.9007 0.4675 -0.9413 0.4492 -0.9183 0.4562 0.4542 -0.9429 0.4510 0.4503 -0.9013 0.4694 0.4684 1.6810 0.8078 0.7662 0.8131 0.8159 1.6350 0.7723 1.6106 0.8162 0.8064 0.8155 1.6747 0.7671 1.6017 0.8191 1.6182 0.7760 0.8230 1.6021 0.8243 0.8188 1.6843 0.7650 0.8075 1.6810 0.8078 0.7662 0.8131 0.8159 1.6350 0.7723 1.6106 0.8162 0.8064 0.8155 1.6747 0.7671 1.6017 0.8191 1.6182 0.7760 0.8230 1.6021 0.8243 0.8188 1.6843 0.7650 0.8075 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.6385 0.7640 0.1315 0.1102 0.1662 0.1661 0.6433 0.6855 0.7733 0.6664 0.7065 0.6946 0.1390 0.1212 0.7646 0.1132 0.1184 0.7051 0.1662 0.7775 0.6555 0.1538 0.6720 0.6997 0.1832 0.7626 0.6217 0 1 0 2 0 4 0 8 1 5 3 7 3 11 4 13 5 6 5 9 7 8 7 10 9 21 10 21 11 12 11 14 11 20 13 14 13 17 15 16 15 17 15 19 18 19 18 20 18 23 21 22 21 23 -0.009099479 -610.240987721943 1.20835 0.26536 1.47371 -0.48702 0.00270 -0.48432 -0.38349 0.02366 -0.35983 1.59244 4.04765 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 21 22 23 O H H H H O H O H H H O H O H O H H O H H O H H 1 2 2 2 2 1 2 1 2 2 2 1 2 1 2 1 2 2 1 2 2 1 2 2 127.99519999999998 AuxInfo=1/0/N:1;12;14;6;8;16;19;22/rA:24nOHHHHOHOHHHOHOHOHHOHHOHH/rB:s1;s1;;;;s6;;s8;s6;s8;s4;s12;s5;s14;;s16;s16;;s19;s19;;s22;s22;/rC:1.2347,1.5628,-1.2548;1.5061,1.6074,-.3075;1.7126,2.2686,-1.7008;-.2536,-1.5106,-1.4766;-.5587,1.4936,-1.3596;1.9483,1.4534,1.3536;2.9099,1.4831,1.3252;1.4777,-1.2768,-1.3586;1.5049,-.3132,-1.4887;1.7364,.5041,1.4849;1.5396,-1.3733,-.3897;-1.2366,-1.5326,-1.4175;-1.5264,-2.2003,-2.0463;-1.5168,1.2977,-1.3574;-1.5523,.3353,-1.4962;-2.047,1.2501,1.3143;-3.0062,1.2665,1.3853;-1.8703,1.3272,.3481;-1.3641,-1.418,1.3952;-1.6322,-.4755,1.4577;-1.4309,-1.6083,.4419;1.301,-1.197,1.438;1.6813,-1.8035,2.081;.3179,-1.3083,1.4982; 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 568 RIJ-ON(X) (HFX calculated with O(N)) on functions 568 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 80 Dim 152 ENuc 500.3963730170 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 3.234e-02 Time for diagonalization 0.007 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 0.017 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" 127.99519999999998 AuxInfo=1/0/N:1;12;14;6;8;16;19;22/rA:24nOHHHHOHOHHHOHOHOHHOHHOHH/rB:s1;s1;;;;s6;;s8;s6;s8;s4;s12;s5;s14;;s16;s16;;s19;s19;;s22;s22;/rC:1.2347,1.5628,-1.2548;1.5061,1.6074,-.3075;1.7126,2.2686,-1.7008;-.2536,-1.5106,-1.4766;-.5587,1.4936,-1.3596;1.9483,1.4534,1.3536;2.9099,1.4831,1.3252;1.4777,-1.2768,-1.3586;1.5049,-.3132,-1.4887;1.7364,.5041,1.4849;1.5396,-1.3733,-.3897;-1.2366,-1.5326,-1.4175;-1.5264,-2.2003,-2.0463;-1.5168,1.2977,-1.3574;-1.5523,.3353,-1.4962;-2.047,1.2501,1.3143;-3.0062,1.2665,1.3853;-1.8703,1.3272,.3481;-1.3641,-1.418,1.3952;-1.6322,-.4755,1.4577;-1.4309,-1.6083,.4419;1.301,-1.197,1.438;1.6813,-1.8035,2.081;.3179,-1.3083,1.4982; 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 1724 GEPOL Volume 929.0185 GEPOL Surface-area 738.7803 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.3s) Overall time for CPCM initialization 0.3s -610.30343270 500.39637302 -1110.69980572 -1838.83107290 728.13126717 -0.06381263 -1216.76744808 606.46401538 2.00633082 40.000013965237 40.000013965237 80.000027930473 -40.088438348206 -3.575668678103 -43.664107026309 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -530.2825 -530.2581 -530.2254 -530.1244 -529.9624 -529.9336 -529.8441 -529.8292 -30.5484 -30.2710 -30.2263 -30.0830 -29.8696 -29.6994 -29.6643 -29.3885 -16.2005 -16.1622 -16.0789 -15.8637 -15.7491 -15.6523 -15.6419 -15.5738 -13.5020 -12.9189 -12.7505 -12.3975 -12.2043 -11.9511 -11.8396 -11.2813 -10.2138 -10.1566 -10.1169 -9.9752 -9.8874 -9.8788 -9.8195 -9.7577 2.9109 4.1393 4.4507 4.6325 5.2545 6.4125 6.5535 6.6405 7.9693 8.5508 8.8500 8.8632 9.2825 9.3683 9.6280 10.0282 21.9624 22.6051 22.9886 23.3737 23.8230 24.1739 24.3395 24.5561 25.1540 25.4702 25.5562 25.9709 26.4623 26.7393 26.7881 27.4357 27.6268 28.0102 28.3994 29.1522 29.5191 29.7408 30.2288 30.4009 31.0213 31.2353 31.8032 32.0805 32.4226 32.9929 33.1471 33.5603 34.0760 34.2936 35.1766 35.8116 37.5433 38.9069 39.0582 39.7113 45.4124 47.9253 48.0761 48.2284 48.2509 48.3359 48.3928 48.4709 48.5295 48.5769 48.6081 48.6998 48.7936 48.8476 48.8805 48.9976 49.0863 49.1465 49.2382 49.3019 49.4927 50.0656 50.8030 51.7913 52.1790 53.3810 53.4779 53.6487 54.4436 54.6392 55.1783 55.5536 67.7483 68.4299 68.9303 69.3280 69.6906 69.9868 70.1781 70.2596 73.6175 74.0485 74.1981 74.6740 74.8511 75.0611 75.2804 75.5816 685.7312 690.6546 691.7431 692.1879 694.5176 695.4087 695.5733 696.4249 -0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 O H H H H O H O H H H O H O H O H H O H H O H H -0.899749 0.466511 0.468001 0.461535 0.455459 -0.910882 0.460437 -0.933138 0.451232 0.465500 0.453751 -0.900907 0.467348 -0.941220 0.449125 -0.918250 0.456217 0.454209 -0.942705 0.451010 0.450394 -0.901605 0.469219 0.468507 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 O H H H H O H O H H H O H O H O H H O H H O H H 8.8997 0.5335 0.5320 0.5385 0.5445 8.9109 0.5396 8.9331 0.5488 0.5345 0.5462 8.9009 0.5327 8.9412 0.5509 8.9182 0.5438 0.5458 8.9427 0.5490 0.5496 8.9016 0.5308 0.5315 8.0000 1.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 -0.8997 0.4665 0.4680 0.4615 0.4555 -0.9109 0.4604 -0.9331 0.4512 0.4655 0.4538 -0.9009 0.4673 -0.9412 0.4491 -0.9182 0.4562 0.4542 -0.9427 0.4510 0.4504 -0.9016 0.4692 0.4685 1.6810 0.8076 0.7662 0.8129 0.8158 1.6349 0.7723 1.6112 0.8163 0.8065 0.8155 1.6745 0.7672 1.6019 0.8193 1.6182 0.7760 0.8230 1.6025 0.8243 0.8186 1.6837 0.7652 0.8074 1.6810 0.8076 0.7662 0.8129 0.8158 1.6349 0.7723 1.6112 0.8163 0.8065 0.8155 1.6745 0.7672 1.6019 0.8193 1.6182 0.7760 0.8230 1.6025 0.8243 0.8186 1.6837 0.7652 0.8074 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.6382 0.7640 0.1313 0.1108 0.1662 0.1666 0.6427 0.6857 0.7734 0.6662 0.7061 0.6950 0.1392 0.1208 0.7647 0.1134 0.1184 0.7050 0.1662 0.7775 0.6556 0.1539 0.6720 0.6996 0.1836 0.7627 0.6212 0 1 0 2 0 4 0 8 1 5 3 7 3 11 4 13 5 6 5 9 7 8 7 10 9 21 10 21 11 12 11 14 11 20 13 14 13 17 15 16 15 17 15 19 18 19 18 20 18 23 21 22 21 23 -0.009102394 -610.241026363664 1.23488 0.26482 1.49970 -0.48786 0.00291 -0.48495 -0.39006 0.02305 -0.36701 1.61833 4.11346 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 21 22 23 O H H H H O H O H H H O H O H O H H O H H O H H 1 2 2 2 2 1 2 1 2 2 2 1 2 1 2 1 2 2 1 2 2 1 2 2 127.99519999999998 AuxInfo=1/0/N:1;12;14;6;8;16;19;22/rA:24nOHHHHOHOHHHOHOHOHHOHHOHH/rB:s1;s1;;;;s6;;s8;s6;s8;s4;s12;s5;s14;;s16;s16;;s19;s19;;s22;s22;/rC:1.2343,1.5599,-1.2546;1.4991,1.6074,-.3054;1.7213,2.2599,-1.7016;-.2518,-1.5126,-1.4739;-.5609,1.4922,-1.3606;1.9458,1.4539,1.3532;2.9074,1.481,1.3301;1.4752,-1.2757,-1.3613;1.4992,-.3113,-1.4882;1.7326,.5056,1.4852;1.5371,-1.3722,-.3925;-1.2355,-1.5295,-1.4199;-1.5252,-2.1977,-2.0481;-1.5194,1.2983,-1.3588;-1.5542,.3354,-1.4954;-2.044,1.2514,1.3134;-3.003,1.2651,1.3885;-1.8731,1.3261,.3461;-1.3597,-1.4174,1.3945;-1.6262,-.4744,1.4567;-1.4272,-1.6059,.4408;1.3024,-1.1967,1.4397;1.6825,-1.803,2.0827;.3185,-1.3074,1.4989; 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 568 RIJ-ON(X) (HFX calculated with O(N)) on functions 568 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 80 Dim 152 ENuc 500.5484919326 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 3.223e-02 Time for diagonalization 0.007 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.010 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" 127.99519999999998 AuxInfo=1/0/N:1;12;14;6;8;16;19;22/rA:24nOHHHHOHOHHHOHOHOHHOHHOHH/rB:s1;s1;;;;s6;;s8;s6;s8;s4;s12;s5;s14;;s16;s16;;s19;s19;;s22;s22;/rC:1.2343,1.5599,-1.2546;1.4991,1.6074,-.3054;1.7213,2.2599,-1.7016;-.2518,-1.5126,-1.4739;-.5609,1.4922,-1.3606;1.9458,1.4539,1.3532;2.9074,1.481,1.3301;1.4752,-1.2757,-1.3613;1.4992,-.3113,-1.4882;1.7326,.5056,1.4852;1.5371,-1.3722,-.3925;-1.2355,-1.5295,-1.4199;-1.5252,-2.1977,-2.0481;-1.5194,1.2983,-1.3588;-1.5542,.3354,-1.4954;-2.044,1.2514,1.3134;-3.003,1.2651,1.3885;-1.8731,1.3261,.3461;-1.3597,-1.4174,1.3945;-1.6262,-.4744,1.4567;-1.4272,-1.6059,.4408;1.3024,-1.1967,1.4397;1.6825,-1.803,2.0827;.3185,-1.3074,1.4989; 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 1725 GEPOL Volume 928.8869 GEPOL Surface-area 738.5896 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.3s) Overall time for CPCM initialization 0.4s -610.30343098 500.54849193 -1110.85192292 -1839.12191383 728.26999091 -0.06379521 -1216.76716017 606.46372919 2.00633130 40.000015913125 40.000015913125 80.000031826251 -40.088517220895 -3.575750784471 -43.664268005366 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -530.2716 -530.2600 -530.2211 -530.1269 -529.9614 -529.9362 -529.8518 -529.8305 -30.5487 -30.2723 -30.2221 -30.0858 -29.8713 -29.7018 -29.6659 -29.3897 -16.2014 -16.1615 -16.0766 -15.8594 -15.7459 -15.6460 -15.6370 -15.5698 -13.5073 -12.9196 -12.7527 -12.4047 -12.2083 -11.9565 -11.8423 -11.2850 -10.2133 -10.1561 -10.1148 -9.9727 -9.8887 -9.8800 -9.8205 -9.7598 2.9105 4.1416 4.4500 4.6332 5.2566 6.4176 6.5565 6.6407 7.9728 8.5593 8.8547 8.8638 9.2861 9.3785 9.6339 10.0337 21.9645 22.5866 22.9770 23.3723 23.8245 24.1732 24.3345 24.5572 25.1485 25.4647 25.5584 25.9694 26.4551 26.7557 26.7917 27.4491 27.6231 28.0121 28.4036 29.1603 29.5294 29.7390 30.2323 30.4020 31.0362 31.2484 31.8081 32.0887 32.4255 33.0057 33.1530 33.5585 34.0899 34.3196 35.1739 35.8233 37.5443 38.9030 39.0628 39.7147 45.4174 47.9227 48.0703 48.2303 48.2450 48.3290 48.3961 48.4720 48.5343 48.5772 48.6100 48.6995 48.7931 48.8482 48.8814 48.9980 49.0891 49.1424 49.2364 49.2944 49.4896 50.0565 50.8079 51.7887 52.1891 53.3864 53.4731 53.6419 54.4651 54.6424 55.1709 55.5660 67.7479 68.4464 68.9431 69.3321 69.7026 69.9757 70.1953 70.2888 73.6669 74.1069 74.1797 74.6698 74.8722 75.0365 75.2760 75.5881 685.7346 690.6669 691.7745 692.1949 694.5393 695.4248 695.5895 696.4364 -0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 O H H H H O H O H H H O H O H O H H O H H O H H -0.899684 0.466714 0.468079 0.461640 0.455347 -0.910912 0.460442 -0.933038 0.451323 0.465476 0.453533 -0.901158 0.467274 -0.941111 0.449204 -0.918216 0.456145 0.454203 -0.942338 0.451050 0.450402 -0.901984 0.469019 0.468590 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 O H H H H O H O H H H O H O H O H H O H H O H H 8.8997 0.5333 0.5319 0.5384 0.5447 8.9109 0.5396 8.9330 0.5487 0.5345 0.5465 8.9012 0.5327 8.9411 0.5508 8.9182 0.5439 0.5458 8.9423 0.5489 0.5496 8.9020 0.5310 0.5314 8.0000 1.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 -0.8997 0.4667 0.4681 0.4616 0.4553 -0.9109 0.4604 -0.9330 0.4513 0.4655 0.4535 -0.9012 0.4673 -0.9411 0.4492 -0.9182 0.4561 0.4542 -0.9423 0.4511 0.4504 -0.9020 0.4690 0.4686 1.6814 0.8074 0.7662 0.8128 0.8158 1.6349 0.7723 1.6116 0.8164 0.8065 0.8157 1.6742 0.7673 1.6021 0.8193 1.6183 0.7760 0.8230 1.6032 0.8242 0.8186 1.6830 0.7654 0.8072 1.6814 0.8074 0.7662 0.8128 0.8158 1.6349 0.7723 1.6116 0.8164 0.8065 0.8157 1.6742 0.7673 1.6021 0.8193 1.6183 0.7760 0.8230 1.6032 0.8242 0.8186 1.6830 0.7654 0.8072 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.6380 0.7639 0.1308 0.1118 0.1662 0.1673 0.6418 0.6862 0.7735 0.6661 0.7052 0.6955 0.1394 0.1205 0.7648 0.1138 0.1183 0.7047 0.1663 0.7776 0.6555 0.1539 0.6720 0.6996 0.1842 0.7629 0.6204 0 1 0 2 0 4 0 8 1 5 3 7 3 11 4 13 5 6 5 9 7 8 7 10 9 21 10 21 11 12 11 14 11 20 13 14 13 17 15 16 15 17 15 19 18 19 18 20 18 23 21 22 21 23 -0.009110449 -610.240967300348 1.23016 0.26398 1.49414 -0.49940 0.00405 -0.49535 -0.37379 0.02243 -0.35136 1.61285 4.09953 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 21 22 23 O H H H H O H O H H H O H O H O H H O H H O H H 1 2 2 2 2 1 2 1 2 2 2 1 2 1 2 1 2 2 1 2 2 1 2 2 127.99519999999998 AuxInfo=1/0/N:1;12;14;6;8;16;19;22/rA:24nOHHHHOHOHHHOHOHOHHOHHOHH/rB:s1;s1;;;;s6;;s8;s6;s8;s4;s12;s5;s14;;s16;s16;;s19;s19;;s22;s22;/rC:1.2335,1.5569,-1.2541;1.5026,1.6031,-.3059;1.7233,2.253,-1.7032;-.2519,-1.5063,-1.4785;-.5638,1.4923,-1.3623;1.9414,1.4546,1.3546;2.9031,1.4834,1.3339;1.4723,-1.2748,-1.3625;1.4966,-.3097,-1.4867;1.7299,.5056,1.4863;1.5357,-1.3729,-.3939;-1.2356,-1.5289,-1.4194;-1.525,-2.1961,-2.0488;-1.5221,1.2978,-1.359;-1.5557,.3347,-1.4957;-2.0427,1.2513,1.314;-3.0018,1.2648,1.387;-1.8702,1.3271,.3469;-1.3556,-1.4166,1.3945;-1.6228,-.4737,1.4562;-1.4236,-1.6052,.4407;1.304,-1.1975,1.441;1.6839,-1.8033,2.0846;.3196,-1.3074,1.4998; 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 568 RIJ-ON(X) (HFX calculated with O(N)) on functions 568 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 80 Dim 152 ENuc 500.6823735993 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 3.216e-02 Time for diagonalization 0.007 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 0.014 sec 0 1 pbeh-3c DEFGRID2 loosescf smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 cpcm smd true smdsolvent "WATER" 127.99519999999998 AuxInfo=1/0/N:1;12;14;6;8;16;19;22/rA:24nOHHHHOHOHHHOHOHOHHOHHOHH/rB:s1;s1;;;;s6;;s8;s6;s8;s4;s12;s5;s14;;s16;s16;;s19;s19;;s22;s22;/rC:1.2335,1.5569,-1.2541;1.5026,1.6031,-.3059;1.7233,2.253,-1.7032;-.2519,-1.5063,-1.4785;-.5638,1.4923,-1.3623;1.9414,1.4546,1.3546;2.9031,1.4834,1.3339;1.4723,-1.2748,-1.3625;1.4966,-.3097,-1.4867;1.7299,.5056,1.4863;1.5357,-1.3729,-.3939;-1.2356,-1.5289,-1.4194;-1.525,-2.1961,-2.0488;-1.5221,1.2978,-1.359;-1.5557,.3347,-1.4957;-2.0427,1.2513,1.314;-3.0018,1.2648,1.387;-1.8702,1.3271,.3469;-1.3556,-1.4166,1.3945;-1.6228,-.4737,1.4562;-1.4236,-1.6052,.4407;1.304,-1.1975,1.441;1.6839,-1.8033,2.0846;.3196,-1.3074,1.4998; 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 1728 GEPOL Volume 928.6298 GEPOL Surface-area 738.1759 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.3s) Overall time for CPCM initialization 0.4s -610.30351610 500.68237360 -1110.98588970 -1839.38962557 728.40373587 -0.06379005 -1216.76722599 606.46370989 2.00633147 40.000012782427 40.000012782427 80.000025564855 -40.088452737578 -3.575823423558 -43.664276161136 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -530.2690 -530.2680 -530.2156 -530.1139 -529.9650 -529.9386 -529.8544 -529.8341 -30.5484 -30.2717 -30.2210 -30.0863 -29.8675 -29.7025 -29.6662 -29.3892 -16.2005 -16.1613 -16.0777 -15.8530 -15.7442 -15.6451 -15.6344 -15.5680 -13.5092 -12.9183 -12.7562 -12.4075 -12.2086 -11.9575 -11.8428 -11.2857 -10.2104 -10.1546 -10.1120 -9.9738 -9.8891 -9.8821 -9.8209 -9.7599 2.9118 4.1435 4.4510 4.6343 5.2575 6.4221 6.5561 6.6438 7.9765 8.5653 8.8523 8.8661 9.2879 9.3844 9.6362 10.0376 21.9573 22.5797 22.9732 23.3741 23.8219 24.1689 24.3312 24.5583 25.1446 25.4579 25.5600 25.9737 26.4585 26.7579 26.7910 27.4473 27.6211 28.0147 28.4069 29.1726 29.5400 29.7428 30.2405 30.3961 31.0476 31.2453 31.8040 32.0963 32.4305 33.0116 33.1532 33.5570 34.0971 34.3390 35.1863 35.8314 37.5427 38.9036 39.0678 39.7322 45.4223 47.9261 48.0677 48.2293 48.2439 48.3274 48.3994 48.4704 48.5359 48.5786 48.6081 48.7008 48.7970 48.8468 48.8803 49.0004 49.0880 49.1453 49.2345 49.2987 49.4887 50.0537 50.8047 51.7906 52.1791 53.3895 53.4690 53.6334 54.4699 54.6368 55.1638 55.5692 67.7592 68.4572 68.9428 69.3456 69.7010 69.9894 70.1959 70.3010 73.6641 74.0748 74.2332 74.6833 74.8802 75.0408 75.2601 75.6075 685.7368 690.6712 691.7949 692.1951 694.5609 695.4244 695.6037 696.4482 -0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 O H H H H O H O H H H O H O H O H H O H H O H H -0.899718 0.466811 0.468066 0.461712 0.455357 -0.910770 0.460366 -0.932994 0.451481 0.465441 0.453401 -0.901322 0.467233 -0.940985 0.449219 -0.918210 0.456162 0.454210 -0.942264 0.451094 0.450443 -0.902339 0.468957 0.468650 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 O H H H H O H O H H H O H O H O H H O H H O H H 8.8997 0.5332 0.5319 0.5383 0.5446 8.9108 0.5396 8.9330 0.5485 0.5346 0.5466 8.9013 0.5328 8.9410 0.5508 8.9182 0.5438 0.5458 8.9423 0.5489 0.5496 8.9023 0.5310 0.5314 8.0000 1.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 -0.8997 0.4668 0.4681 0.4617 0.4554 -0.9108 0.4604 -0.9330 0.4515 0.4654 0.4534 -0.9013 0.4672 -0.9410 0.4492 -0.9182 0.4562 0.4542 -0.9423 0.4511 0.4504 -0.9023 0.4690 0.4686 1.6815 0.8073 0.7662 0.8127 0.8157 1.6351 0.7723 1.6118 0.8164 0.8066 0.8158 1.6741 0.7673 1.6023 0.8193 1.6183 0.7760 0.8230 1.6034 0.8242 0.8186 1.6824 0.7654 0.8071 1.6815 0.8073 0.7662 0.8127 0.8157 1.6351 0.7723 1.6118 0.8164 0.8066 0.8158 1.6741 0.7673 1.6023 0.8193 1.6183 0.7760 0.8230 1.6034 0.8242 0.8186 1.6824 0.7654 0.8071 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.6377 0.7639 0.1304 0.1126 0.1665 0.1678 0.6412 0.6865 0.7736 0.6660 0.7044 0.6959 0.1396 0.1202 0.7648 0.1140 0.1185 0.7045 0.1663 0.7776 0.6555 0.1539 0.6719 0.6995 0.1846 0.7629 0.6199 0 1 0 2 0 4 0 8 1 5 3 7 3 11 4 13 5 6 5 9 7 8 7 10 9 21 10 21 11 12 11 14 11 20 13 14 13 17 15 16 15 17 15 19 18 19 18 20 18 23 21 22 21 23 -0.009115696 -610.240998031109 1.23968 0.26294 1.50262 -0.49607 0.00496 -0.49112 -0.38100 0.02167 -0.35932 1.62116 4.12067 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 21 22 23 O H H H H O H O H H H O H O H O H H O H H O H H 1 2 2 2 2 1 2 1 2 2 2 1 2 1 2 1 2 2 1 2 2 1 2 2 127.99519999999998 AuxInfo=1/0/N:1;12;14;6;8;16;19;22/rA:24nOHHHHOHOHHHOHOHOHHOHHOHH/rB:s1;s1;;;;s6;;s8;s6;s8;s4;s12;s5;s14;;s16;s16;;s19;s19;;s22;s22;/rC:1.234,1.5526,-1.2538;1.5031,1.6002,-.3056;1.7247,2.2467,-1.7036;-.2526,-1.5084,-1.4753;-.566,1.494,-1.363;1.9361,1.4549,1.3563;2.8978,1.4898,1.3351;1.4693,-1.2739,-1.3621;1.4961,-.3086,-1.4872;1.73,.5042,1.4886;1.5379,-1.3722,-.394;-1.2369,-1.5254,-1.4214;-1.5267,-2.1937,-2.0497;-1.5239,1.2982,-1.3601;-1.5568,.3353,-1.4989;-2.0405,1.2513,1.314;-2.9995,1.2644,1.388;-1.8687,1.3281,.3468;-1.3521,-1.4154,1.3929;-1.6212,-.4731,1.4565;-1.4224,-1.6038,.4393;1.3058,-1.198,1.4422;1.686,-1.8041,2.0856;.3216,-1.3107,1.4991; 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 568 RIJ-ON(X) (HFX calculated with O(N)) on functions 568 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 80 Dim 152 ENuc 500.8370117922 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 3.212e-02 Time for diagonalization 0.006 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 0.014 sec 0 1 pbeh-3c DEFGRID2 loosescf smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 cpcm smd true smdsolvent "WATER" 127.99519999999998 AuxInfo=1/0/N:1;12;14;6;8;16;19;22/rA:24nOHHHHOHOHHHOHOHOHHOHHOHH/rB:s1;s1;;;;s6;;s8;s6;s8;s4;s12;s5;s14;;s16;s16;;s19;s19;;s22;s22;/rC:1.234,1.5526,-1.2538;1.5031,1.6002,-.3056;1.7247,2.2467,-1.7036;-.2526,-1.5084,-1.4753;-.566,1.494,-1.363;1.9361,1.4549,1.3563;2.8978,1.4898,1.3351;1.4693,-1.2739,-1.3621;1.4961,-.3086,-1.4872;1.73,.5042,1.4886;1.5379,-1.3722,-.394;-1.2369,-1.5254,-1.4214;-1.5267,-2.1937,-2.0497;-1.5239,1.2982,-1.3601;-1.5568,.3353,-1.4989;-2.0405,1.2513,1.314;-2.9995,1.2644,1.388;-1.8687,1.3281,.3468;-1.3521,-1.4154,1.3929;-1.6212,-.4731,1.4565;-1.4224,-1.6038,.4393;1.3058,-1.198,1.4422;1.686,-1.8041,2.0856;.3216,-1.3107,1.4991; 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 1728 GEPOL Volume 928.5285 GEPOL Surface-area 737.9525 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.3s -610.30358949 500.83701179 -1111.14060128 -1839.71529038 728.57468910 -0.06372235 -1216.76746609 606.46387660 2.00633131 40.000013970054 40.000013970054 80.000027940107 -40.088419057384 -3.575909262564 -43.664328319948 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -530.2660 -530.2649 -530.2165 -530.1214 -529.9612 -529.9368 -529.8546 -529.8347 -30.5485 -30.2715 -30.2206 -30.0841 -29.8653 -29.7002 -29.6654 -29.3872 -16.1992 -16.1621 -16.0788 -15.8539 -15.7422 -15.6472 -15.6358 -15.5683 -13.5099 -12.9180 -12.7540 -12.4075 -12.2050 -11.9602 -11.8419 -11.2822 -10.2086 -10.1532 -10.1103 -9.9750 -9.8869 -9.8803 -9.8222 -9.7590 2.9154 4.1449 4.4540 4.6348 5.2575 6.4275 6.5567 6.6434 7.9797 8.5696 8.8513 8.8682 9.2898 9.3876 9.6364 10.0386 21.9440 22.5763 22.9759 23.3730 23.8204 24.1750 24.3251 24.5586 25.1394 25.4510 25.5570 25.9765 26.4554 26.7568 26.7854 27.4429 27.6233 28.0111 28.4102 29.1783 29.5427 29.7511 30.2553 30.3943 31.0573 31.2430 31.8001 32.0974 32.4250 33.0067 33.1493 33.5587 34.0967 34.3524 35.1919 35.8412 37.5376 38.8988 39.0485 39.7252 45.4246 47.9316 48.0677 48.2329 48.2470 48.3285 48.4005 48.4677 48.5382 48.5789 48.6084 48.7026 48.7995 48.8446 48.8801 49.0019 49.0881 49.1406 49.2348 49.2996 49.4892 50.0617 50.7998 51.7839 52.1662 53.3944 53.4760 53.6273 54.4571 54.6333 55.1477 55.5638 67.7624 68.4596 68.9411 69.3514 69.6995 70.0073 70.1858 70.3187 73.6407 74.1127 74.2255 74.6919 74.8693 75.0507 75.2393 75.6424 685.7364 690.6653 691.8060 692.1929 694.5666 695.4216 695.6085 696.4530 -0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 O H H H H O H O H H H O H O H O H H O H H O H H -0.899625 0.466795 0.467988 0.461877 0.455314 -0.910866 0.460346 -0.933132 0.451669 0.465520 0.453314 -0.901484 0.467196 -0.940949 0.449278 -0.918143 0.456145 0.454226 -0.942241 0.451142 0.450484 -0.902489 0.468881 0.468753 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 O H H H H O H O H H H O H O H O H H O H H O H H 8.8996 0.5332 0.5320 0.5381 0.5447 8.9109 0.5397 8.9331 0.5483 0.5345 0.5467 8.9015 0.5328 8.9409 0.5507 8.9181 0.5439 0.5458 8.9422 0.5489 0.5495 8.9025 0.5311 0.5312 8.0000 1.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 -0.8996 0.4668 0.4680 0.4619 0.4553 -0.9109 0.4603 -0.9331 0.4517 0.4655 0.4533 -0.9015 0.4672 -0.9409 0.4493 -0.9181 0.4561 0.4542 -0.9422 0.4511 0.4505 -0.9025 0.4689 0.4688 1.6817 0.8074 0.7662 0.8126 0.8157 1.6351 0.7723 1.6118 0.8163 0.8066 0.8158 1.6741 0.7674 1.6024 0.8193 1.6185 0.7760 0.8230 1.6034 0.8241 0.8186 1.6822 0.7655 0.8070 1.6817 0.8074 0.7662 0.8126 0.8157 1.6351 0.7723 1.6118 0.8163 0.8066 0.8158 1.6741 0.7674 1.6024 0.8193 1.6185 0.7760 0.8230 1.6034 0.8241 0.8186 1.6822 0.7655 0.8070 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.6375 0.7640 0.1298 0.1134 0.1667 0.1682 0.6407 0.6870 0.7735 0.6657 0.7036 0.6961 0.1398 0.1200 0.7648 0.1145 0.1185 0.7041 0.1663 0.7776 0.6555 0.1540 0.6717 0.6994 0.1848 0.7630 0.6196 0 1 0 2 0 4 0 8 1 5 3 7 3 11 4 13 5 6 5 9 7 8 7 10 9 21 10 21 11 12 11 14 11 20 13 14 13 17 15 16 15 17 15 19 18 19 18 20 18 23 21 22 21 23 -0.009118752 -610.241014903335 1.24824 0.26162 1.50986 -0.50000 0.00495 -0.49505 -0.37820 0.02185 -0.35635 1.62842 4.13911 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 21 22 23 O H H H H O H O H H H O H O H O H H O H H O H H 1 2 2 2 2 1 2 1 2 2 2 1 2 1 2 1 2 2 1 2 2 1 2 2 127.99519999999998 AuxInfo=1/0/N:1;12;14;6;8;16;19;22/rA:24nOHHHHOHOHHHOHOHOHHOHHOHH/rB:s1;s1;;;;s6;;s8;s6;s8;s4;s12;s5;s14;;s16;s16;;s19;s19;;s22;s22;/rC:1.234,1.5526,-1.2538;1.5031,1.6002,-.3056;1.7247,2.2467,-1.7036;-.2526,-1.5084,-1.4753;-.566,1.494,-1.363;1.9361,1.4549,1.3563;2.8978,1.4898,1.3351;1.4693,-1.2739,-1.3621;1.4961,-.3086,-1.4872;1.73,.5042,1.4886;1.5379,-1.3722,-.394;-1.2369,-1.5254,-1.4214;-1.5267,-2.1937,-2.0497;-1.5239,1.2982,-1.3601;-1.5568,.3353,-1.4989;-2.0405,1.2513,1.314;-2.9995,1.2644,1.388;-1.8687,1.3281,.3468;-1.3521,-1.4154,1.3929;-1.6212,-.4731,1.4565;-1.4224,-1.6038,.4393;1.3058,-1.198,1.4422;1.686,-1.8041,2.0856;.3216,-1.3107,1.4991; 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 568 RIJ-ON(X) (HFX calculated with O(N)) on functions 568 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 80 Dim 152 ENuc 500.8370117922 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 3.212e-02 Time for diagonalization 0.008 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.012 sec Total time needed 0.020 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" 127.99519999999998 AuxInfo=1/0/N:1;12;14;6;8;16;19;22/rA:24nOHHHHOHOHHHOHOHOHHOHHOHH/rB:s1;s1;;;;s6;;s8;s6;s8;s4;s12;s5;s14;;s16;s16;;s19;s19;;s22;s22;/rC:1.234,1.5526,-1.2538;1.5031,1.6002,-.3056;1.7247,2.2467,-1.7036;-.2526,-1.5084,-1.4753;-.566,1.494,-1.363;1.9361,1.4549,1.3563;2.8978,1.4898,1.3351;1.4693,-1.2739,-1.3621;1.4961,-.3086,-1.4872;1.73,.5042,1.4886;1.5379,-1.3722,-.394;-1.2369,-1.5254,-1.4214;-1.5267,-2.1937,-2.0497;-1.5239,1.2982,-1.3601;-1.5568,.3353,-1.4989;-2.0405,1.2513,1.314;-2.9995,1.2644,1.388;-1.8687,1.3281,.3468;-1.3521,-1.4154,1.3929;-1.6212,-.4731,1.4565;-1.4224,-1.6038,.4393;1.3058,-1.198,1.4422;1.686,-1.8041,2.0856;.3216,-1.3107,1.4991; 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 1728 GEPOL Volume 928.5285 GEPOL Surface-area 737.9525 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.3s -610.30361648 500.83701179 -1111.14062828 -1839.71464664 728.57401837 -0.06372703 -1216.76718939 606.46357291 2.00633186 40.000014007097 40.000014007097 80.000028014194 -40.088359892197 -3.575910070647 -43.664269962845 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -530.2680 -530.2605 -530.2189 -530.1260 -529.9656 -529.9347 -529.8520 -529.8333 -30.5488 -30.2719 -30.2209 -30.0851 -29.8663 -29.7000 -29.6656 -29.3874 -16.1997 -16.1620 -16.0791 -15.8554 -15.7435 -15.6472 -15.6357 -15.5682 -13.5101 -12.9188 -12.7536 -12.4081 -12.2057 -11.9602 -11.8423 -11.2822 -10.2087 -10.1525 -10.1110 -9.9758 -9.8866 -9.8812 -9.8219 -9.7593 2.9151 4.1447 4.4543 4.6343 5.2574 6.4274 6.5564 6.6432 7.9788 8.5694 8.8506 8.8683 9.2897 9.3870 9.6361 10.0383 21.9436 22.5764 22.9757 23.3728 23.8200 24.1749 24.3247 24.5585 25.1389 25.4508 25.5566 25.9760 26.4552 26.7565 26.7851 27.4426 27.6229 28.0108 28.4099 29.1781 29.5427 29.7505 30.2552 30.3947 31.0569 31.2424 31.7999 32.0970 32.4246 33.0058 33.1497 33.5582 34.0967 34.3520 35.1916 35.8408 37.5378 38.8987 39.0486 39.7250 45.4243 47.9315 48.0671 48.2328 48.2472 48.3278 48.3999 48.4678 48.5377 48.5788 48.6089 48.7019 48.7983 48.8445 48.8795 49.0018 49.0878 49.1406 49.2347 49.2988 49.4887 50.0620 50.7992 51.7837 52.1658 53.3944 53.4759 53.6270 54.4570 54.6329 55.1477 55.5634 67.7618 68.4593 68.9403 69.3516 69.6990 70.0080 70.1854 70.3183 73.6400 74.1127 74.2247 74.6912 74.8689 75.0509 75.2394 75.6415 685.7361 690.6632 691.8059 692.1925 694.5662 695.4230 695.6075 696.4532 0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 O H H H H O H O H H H O H O H O H H O H H O H H -0.899579 0.466738 0.467988 0.461954 0.455254 -0.910890 0.460401 -0.933238 0.451792 0.465495 0.453280 -0.901566 0.467192 -0.940911 0.449339 -0.918163 0.456165 0.454222 -0.942271 0.451187 0.450473 -0.902548 0.468859 0.468827 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 O H H H H O H O H H H O H O H O H H O H H O H H 8.8996 0.5333 0.5320 0.5380 0.5447 8.9109 0.5396 8.9332 0.5482 0.5345 0.5467 8.9016 0.5328 8.9409 0.5507 8.9182 0.5438 0.5458 8.9423 0.5488 0.5495 8.9025 0.5311 0.5312 8.0000 1.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 -0.8996 0.4667 0.4680 0.4620 0.4553 -0.9109 0.4604 -0.9332 0.4518 0.4655 0.4533 -0.9016 0.4672 -0.9409 0.4493 -0.9182 0.4562 0.4542 -0.9423 0.4512 0.4505 -0.9025 0.4689 0.4688 1.6818 0.8074 0.7662 0.8125 0.8157 1.6351 0.7723 1.6117 0.8163 0.8066 0.8158 1.6740 0.7674 1.6024 0.8193 1.6184 0.7760 0.8230 1.6033 0.8241 0.8186 1.6821 0.7655 0.8069 1.6818 0.8074 0.7662 0.8125 0.8157 1.6351 0.7723 1.6117 0.8163 0.8066 0.8158 1.6740 0.7674 1.6024 0.8193 1.6184 0.7760 0.8230 1.6033 0.8241 0.8186 1.6821 0.7655 0.8069 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.6374 0.7640 0.1297 0.1137 0.1669 0.1683 0.6405 0.6871 0.7735 0.6656 0.7033 0.6962 0.1399 0.1200 0.7648 0.1145 0.1186 0.7040 0.1663 0.7776 0.6555 0.1540 0.6717 0.6993 0.1848 0.7630 0.6195 0 1 0 2 0 4 0 8 1 5 3 7 3 11 4 13 5 6 5 9 7 8 7 10 9 21 10 21 11 12 11 14 11 20 13 14 13 17 15 16 15 17 15 19 18 19 18 20 18 23 21 22 21 23 -0.009118752 -610.241041897259 1.24824 0.26100 1.50924 -0.50000 0.00566 -0.49434 -0.37820 0.02156 -0.35663 1.62769 4.13726