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 24 25 26 O H H H H H O H O H H H O H O H O H O H H O H H O H H 1 2 2 2 2 2 1 2 1 2 2 2 1 2 1 2 1 2 1 2 2 1 2 2 1 2 2 143.9946 AuxInfo=1/0/N:1;15;13;17;7;9;19;22;25/rA:27nOHHHHHOHOHHHOHOHOHOHHOHHOHH/rB:s1;s1;;;;;s7;;s9;s7;s9;s5;s13;s4;s15;s6;s17;;s19;s19;;s22;s22;;s25;s25;/rC:2.3212,-.3051,.7612;2.5411,.5548,.3334;3.1591,-.6688,1.0638;-3.4281,-.4917,-.8819;-2.1368,-.8606,1.0657;1.5359,-1.0194,-.7579;2.6013,2.0775,-.518;2.4974,1.7748,-1.4259;.0062,2.4859,.2656;.0057,1.906,1.0728;1.7018,2.3685,-.2593;-.4129,3.3136,.5185;-1.8265,-1.0006,1.9867;-2.5675,-.7338,2.5439;-2.5346,-.7354,-.6242;-1.9231,-.1009,-1.0857;1.0825,-1.2522,-1.5886;.4127,-1.9178,-1.3367;-.7368,.8097,-1.8052;-.5068,1.4515,-1.105;-.022,.1354,-1.7779;-.988,-3.0125,-.8895;-.8119,-3.1945,.0371;-1.6571,-2.3002,-.8694;.2001,.7931,2.3005;.9729,.3342,1.9265;-.5396,.1526,2.2008; 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 639 RIJ-ON(X) (HFX calculated with O(N)) on functions 639 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 90 Dim 171 ENuc 606.1411158446 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 3.127e-02 Time for diagonalization 0.009 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 0.020 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" 143.9946 AuxInfo=1/0/N:1;15;13;17;7;9;19;22;25/rA:27nOHHHHHOHOHHHOHOHOHOHHOHHOHH/rB:s1;s1;;;;;s7;;s9;s7;s9;s5;s13;s4;s15;s6;s17;;s19;s19;;s22;s22;;s25;s25;/rC:2.3212,-.3051,.7612;2.5411,.5548,.3334;3.1591,-.6688,1.0638;-3.4281,-.4917,-.8819;-2.1368,-.8606,1.0657;1.5359,-1.0194,-.7579;2.6013,2.0775,-.518;2.4974,1.7748,-1.4259;.0062,2.4859,.2656;.0057,1.906,1.0728;1.7018,2.3685,-.2593;-.4129,3.3136,.5185;-1.8265,-1.0006,1.9867;-2.5675,-.7338,2.5439;-2.5346,-.7354,-.6242;-1.9231,-.1009,-1.0857;1.0825,-1.2522,-1.5886;.4127,-1.9178,-1.3367;-.7368,.8097,-1.8052;-.5068,1.4515,-1.105;-.022,.1354,-1.7779;-.988,-3.0125,-.8895;-.8119,-3.1945,.0371;-1.6571,-2.3002,-.8694;.2001,.7931,2.3005;.9729,.3342,1.9265;-.5396,.1526,2.2008; 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 1945 GEPOL Volume 1044.4656 GEPOL Surface-area 833.4567 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.3s) Overall time for CPCM initialization 0.4s -686.59088043 606.14111584 -1292.73199628 -2154.54800626 861.81600999 -0.07189855 -1368.86994836 682.27906793 2.00631972 44.999993868220 44.999993868220 89.999987736439 -45.102090053489 -4.023541514029 -49.125631567517 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -530.2838 -530.2668 -530.2643 -530.1572 -530.0682 -530.0616 -529.8222 -529.7831 -529.7329 -30.5573 -30.4036 -30.2031 -30.0757 -29.9703 -29.9090 -29.6926 -29.4720 -29.3402 -16.3479 -16.2712 -16.1038 -15.9061 -15.8201 -15.7790 -15.7208 -15.6294 -15.5150 -13.3344 -13.2005 -12.7232 -12.5930 -12.2752 -11.9581 -11.8775 -11.6854 -11.3137 -10.2134 -10.1515 -10.1453 -10.0472 -9.9651 -9.9472 -9.8251 -9.7886 -9.6550 2.7928 3.7582 4.4945 4.7261 5.0809 5.2114 6.2081 6.6077 7.2929 8.0162 8.1492 8.6340 8.7731 9.4319 9.5160 9.6321 10.0038 10.1057 22.5494 22.7284 23.0209 23.2000 23.4580 23.5434 23.9951 24.3834 24.8332 24.9725 25.1971 25.4890 25.7056 25.9230 26.7113 26.8500 27.1432 27.3047 27.6796 27.9556 28.2807 28.5737 28.8928 29.2618 30.3015 30.4972 30.6732 31.0762 31.4534 31.6850 32.2338 32.5367 32.7362 32.9708 33.1710 33.5074 33.6825 34.2945 34.7790 34.9714 36.7899 37.5533 39.0259 39.4103 39.8573 46.4080 47.0410 48.0720 48.1439 48.2900 48.3256 48.3793 48.4303 48.5185 48.5257 48.5732 48.6874 48.7264 48.7457 48.7986 48.8366 48.8517 48.9508 48.9958 49.1546 49.2441 49.3418 49.4248 49.5617 50.1728 50.5102 52.0380 52.6601 53.1036 53.2871 53.7265 53.9833 54.7149 54.9488 55.2153 56.0308 67.6527 67.9067 68.7344 69.3576 70.0580 70.1813 70.2664 70.4311 71.5702 73.6103 73.7400 74.2608 74.3766 74.7555 75.2117 75.4961 75.8238 75.8941 687.0826 688.1612 690.7907 692.6337 694.0452 694.8677 695.3113 696.4245 696.9028 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 24 25 26 O H H H H H O H O H H H O H O H O H O H H O H H O H H -0.896272 0.465601 0.467910 0.470161 0.465701 0.447753 -0.908352 0.459838 -0.903694 0.469090 0.463948 0.470046 -0.916388 0.459524 -0.906080 0.469924 -0.947976 0.445941 -0.952131 0.456941 0.448557 -0.908625 0.456581 0.461481 -0.946308 0.450759 0.456068 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 O H H H H H O H O H H H O H O H O H O H H O H H O H H 8.8963 0.5344 0.5321 0.5298 0.5343 0.5522 8.9084 0.5402 8.9037 0.5309 0.5361 0.5300 8.9164 0.5405 8.9061 0.5301 8.9480 0.5541 8.9521 0.5431 0.5514 8.9086 0.5434 0.5385 8.9463 0.5492 0.5439 8.0000 1.0000 1.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 -0.8963 0.4656 0.4679 0.4702 0.4657 0.4478 -0.9084 0.4598 -0.9037 0.4691 0.4639 0.4700 -0.9164 0.4595 -0.9061 0.4699 -0.9480 0.4459 -0.9521 0.4569 0.4486 -0.9086 0.4566 0.4615 -0.9463 0.4508 0.4561 1.6841 0.8058 0.7665 0.7647 0.8069 0.8232 1.6376 0.7742 1.6821 0.8061 0.8075 0.7648 1.6251 0.7734 1.6782 0.8063 1.5852 0.8281 1.5920 0.8158 0.8273 1.6310 0.7776 0.8088 1.5977 0.8164 0.8201 1.6841 0.8058 0.7665 0.7647 0.8069 0.8232 1.6376 0.7742 1.6821 0.8061 0.8075 0.7648 1.6251 0.7734 1.6782 0.8063 1.5852 0.8281 1.5920 0.8158 0.8273 1.6310 0.7776 0.8088 1.5977 0.8164 0.8201 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.6423 0.7647 0.1262 0.1158 0.1616 0.7615 0.6609 0.1410 0.6953 0.7724 0.6719 0.6162 0.1349 0.7613 0.1297 0.1869 0.7742 0.1571 0.6116 0.1234 0.1911 0.6858 0.1593 0.1428 0.6828 0.6682 0.7749 0.6835 0.7016 0.6639 0 1 0 2 0 5 0 25 1 6 3 14 4 12 4 14 5 16 6 7 6 10 8 9 8 10 8 11 8 19 9 24 12 13 12 26 14 15 14 23 15 18 16 17 16 20 17 21 18 19 18 20 21 22 21 23 24 25 24 26 -0.010491947 -686.521453264963 -1.19002 -0.08917 -1.27919 0.81807 0.12993 0.94799 1.23676 0.14724 1.38399 2.10961 5.36220 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 24 25 26 O H H H H H O H O H H H O H O H O H O H H O H H O H H 1 2 2 2 2 2 1 2 1 2 2 2 1 2 1 2 1 2 1 2 2 1 2 2 1 2 2 143.9946 AuxInfo=1/0/N:1;15;13;17;7;9;19;22;25/rA:27nOHHHHHOHOHHHOHOHOHOHHOHHOHH/rB:s1;s1;;;;;s7;;s9;s7;s9;s5;s13;s4;s15;s6;s17;;s19;s19;;s22;s22;;s25;s25;/rC:2.32,-.3068,.7602;2.5392,.5539,.3339;3.1581,-.6688,1.0639;-3.4292,-.5003,-.8882;-2.1391,-.8658,1.0695;1.5335,-1.021,-.7599;2.6029,2.0771,-.5166;2.4977,1.7793,-1.4262;.0078,2.4863,.2658;.0076,1.9073,1.0733;1.7044,2.3691,-.2567;-.4115,3.3146,.5181;-1.8291,-.9977,1.9912;-2.5686,-.7256,2.5432;-2.5341,-.7322,-.6222;-1.9251,-.0978,-1.0868;1.0824,-1.2526,-1.5919;.4149,-1.9213,-1.3416;-.7383,.8115,-1.8056;-.5081,1.4515,-1.1042;-.0244,.1364,-1.7776;-.9876,-3.0141,-.8904;-.8075,-3.1955,.037;-1.653,-2.2998,-.8653;.2008,.7918,2.3005;.9729,.3321,1.9259;-.5402,.1528,2.2018; 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 639 RIJ-ON(X) (HFX calculated with O(N)) on functions 639 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 90 Dim 171 ENuc 605.9763382624 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 3.126e-02 Time for diagonalization 0.009 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.014 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" 143.9946 AuxInfo=1/0/N:1;15;13;17;7;9;19;22;25/rA:27nOHHHHHOHOHHHOHOHOHOHHOHHOHH/rB:s1;s1;;;;;s7;;s9;s7;s9;s5;s13;s4;s15;s6;s17;;s19;s19;;s22;s22;;s25;s25;/rC:2.32,-.3068,.7602;2.5392,.5539,.3339;3.1581,-.6688,1.0639;-3.4292,-.5003,-.8882;-2.1391,-.8658,1.0695;1.5335,-1.021,-.7599;2.6029,2.0771,-.5166;2.4977,1.7793,-1.4262;.0078,2.4863,.2658;.0076,1.9073,1.0733;1.7044,2.3691,-.2567;-.4115,3.3146,.5181;-1.8291,-.9977,1.9912;-2.5686,-.7256,2.5432;-2.5341,-.7322,-.6222;-1.9251,-.0978,-1.0868;1.0824,-1.2526,-1.5919;.4149,-1.9213,-1.3416;-.7383,.8115,-1.8056;-.5081,1.4515,-1.1042;-.0244,.1364,-1.7776;-.9876,-3.0141,-.8904;-.8075,-3.1955,.037;-1.653,-2.2998,-.8653;.2008,.7918,2.3005;.9729,.3321,1.9259;-.5402,.1528,2.2018; 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 1950 GEPOL Volume 1044.4430 GEPOL Surface-area 833.4587 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.3s) Overall time for CPCM initialization 0.3s -686.59086587 605.97633826 -1292.56720413 -2154.21822401 861.65101988 -0.07185452 -1368.87467435 682.28380847 2.00631271 44.999994792896 44.999994792896 89.999989585793 -45.102569734681 -4.023484681498 -49.126054416179 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -530.2840 -530.2696 -530.2641 -530.1565 -530.0750 -530.0565 -529.8211 -529.7866 -529.7346 -30.5574 -30.4011 -30.2039 -30.0876 -29.9693 -29.9131 -29.6964 -29.4739 -29.3441 -16.3474 -16.2641 -16.1020 -15.9181 -15.8183 -15.7778 -15.7166 -15.6317 -15.5125 -13.3347 -13.1998 -12.7265 -12.5930 -12.2806 -11.9613 -11.8801 -11.6902 -11.3148 -10.2140 -10.1509 -10.1457 -10.0467 -9.9690 -9.9497 -9.8256 -9.7887 -9.6577 2.7922 3.7575 4.4921 4.7324 5.0708 5.2150 6.2014 6.6128 7.2897 8.0112 8.1467 8.6429 8.7684 9.4319 9.5115 9.6285 10.0043 10.1106 22.5516 22.7235 23.0170 23.2047 23.4623 23.5358 24.0003 24.3781 24.8378 24.9670 25.1970 25.4942 25.7130 25.9347 26.7174 26.8520 27.1491 27.3134 27.6728 27.9561 28.2827 28.5760 28.8904 29.2469 30.3032 30.4977 30.6690 31.0746 31.4392 31.6878 32.2259 32.5285 32.7332 32.9707 33.1753 33.5055 33.6764 34.2823 34.7689 34.9648 36.7785 37.5450 39.0303 39.4116 39.8681 46.4065 47.0374 48.0707 48.1409 48.2850 48.3184 48.3817 48.4301 48.5187 48.5266 48.5713 48.6899 48.7263 48.7429 48.7953 48.8334 48.8437 48.9487 48.9978 49.1548 49.2392 49.3390 49.4171 49.5572 50.1773 50.4999 52.0405 52.6628 53.1107 53.2923 53.7473 53.9831 54.7098 54.9636 55.2159 56.0415 67.6399 67.8971 68.7580 69.3701 70.0596 70.1818 70.2685 70.4163 71.5555 73.6113 73.7363 74.2526 74.3811 74.7415 75.2043 75.5156 75.8156 75.9334 687.0834 688.1566 690.8078 692.6373 694.0376 694.8553 695.2920 696.4212 696.8922 -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 24 25 26 O H H H H H O H O H H H O H O H O H O H H O H H O H H -0.896312 0.465595 0.467890 0.470099 0.465786 0.447720 -0.908285 0.459842 -0.903583 0.469078 0.463918 0.470093 -0.916304 0.459509 -0.906261 0.469896 -0.947735 0.445853 -0.951913 0.456926 0.448467 -0.908457 0.456684 0.461174 -0.946537 0.450734 0.456122 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 O H H H H H O H O H H H O H O H O H O H H O H H O H H 8.8963 0.5344 0.5321 0.5299 0.5342 0.5523 8.9083 0.5402 8.9036 0.5309 0.5361 0.5299 8.9163 0.5405 8.9063 0.5301 8.9477 0.5541 8.9519 0.5431 0.5515 8.9085 0.5433 0.5388 8.9465 0.5493 0.5439 8.0000 1.0000 1.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 -0.8963 0.4656 0.4679 0.4701 0.4658 0.4477 -0.9083 0.4598 -0.9036 0.4691 0.4639 0.4701 -0.9163 0.4595 -0.9063 0.4699 -0.9477 0.4459 -0.9519 0.4569 0.4485 -0.9085 0.4567 0.4612 -0.9465 0.4507 0.4561 1.6840 0.8058 0.7665 0.7648 0.8069 0.8231 1.6376 0.7742 1.6823 0.8062 0.8075 0.7648 1.6253 0.7733 1.6776 0.8063 1.5854 0.8281 1.5922 0.8158 0.8274 1.6312 0.7775 0.8092 1.5973 0.8164 0.8200 1.6840 0.8058 0.7665 0.7648 0.8069 0.8231 1.6376 0.7742 1.6823 0.8062 0.8075 0.7648 1.6253 0.7733 1.6776 0.8063 1.5854 0.8281 1.5922 0.8158 0.8274 1.6312 0.7775 0.8092 1.5973 0.8164 0.8200 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.6424 0.7647 0.1259 0.1159 0.1615 0.7615 0.6614 0.1405 0.6956 0.7724 0.6720 0.6165 0.1348 0.7613 0.1297 0.1866 0.7742 0.1570 0.6118 0.1233 0.1910 0.6862 0.1590 0.1425 0.6829 0.6686 0.7750 0.6840 0.7015 0.6639 0 1 0 2 0 5 0 25 1 6 3 14 4 12 4 14 5 16 6 7 6 10 8 9 8 10 8 11 8 19 9 24 12 13 12 26 14 15 14 23 15 18 16 17 16 20 17 21 18 19 18 20 21 22 21 23 24 25 24 26 -0.010484570 -686.521510417651 -1.18864 -0.08798 -1.27662 0.81124 0.13008 0.94132 1.23051 0.14560 1.37611 2.09988 5.33747 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 24 25 26 O H H H H H O H O H H H O H O H O H O H H O H H O H H 1 2 2 2 2 2 1 2 1 2 2 2 1 2 1 2 1 2 1 2 2 1 2 2 1 2 2 143.9946 AuxInfo=1/0/N:1;15;13;17;7;9;19;22;25/rA:27nOHHHHHOHOHHHOHOHOHOHHOHHOHH/rB:s1;s1;;;;;s7;;s9;s7;s9;s5;s13;s4;s15;s6;s17;;s19;s19;;s22;s22;;s25;s25;/rC:2.3164,-.3081,.759;2.5378,.5507,.3303;3.154,-.6702,1.0642;-3.4311,-.5121,-.8948;-2.1387,-.8592,1.0749;1.5348,-1.0222,-.7679;2.6061,2.0786,-.5132;2.5011,1.7831,-1.4237;.0103,2.4873,.2669;.0073,1.9072,1.0729;1.7074,2.3707,-.2546;-.4093,3.3156,.5191;-1.8347,-.996,1.9971;-2.5725,-.7141,2.5441;-2.5352,-.733,-.621;-1.9278,-.0956,-1.0835;1.0829,-1.2538,-1.5993;.4166,-1.9224,-1.3459;-.7423,.813,-1.805;-.5082,1.4528,-1.1049;-.028,.1387,-1.7802;-.9826,-3.018,-.8898;-.8036,-3.1956,.0394;-1.6467,-2.3033,-.8651;.2006,.7893,2.3017;.9725,.3304,1.9256;-.5407,.1505,2.205; 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 639 RIJ-ON(X) (HFX calculated with O(N)) on functions 639 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 90 Dim 171 ENuc 605.6102476586 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 3.132e-02 Time for diagonalization 0.010 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 0.019 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" 143.9946 AuxInfo=1/0/N:1;15;13;17;7;9;19;22;25/rA:27nOHHHHHOHOHHHOHOHOHOHHOHHOHH/rB:s1;s1;;;;;s7;;s9;s7;s9;s5;s13;s4;s15;s6;s17;;s19;s19;;s22;s22;;s25;s25;/rC:2.3164,-.3081,.759;2.5378,.5507,.3303;3.154,-.6702,1.0642;-3.4311,-.5121,-.8948;-2.1387,-.8592,1.0749;1.5348,-1.0222,-.7679;2.6061,2.0786,-.5132;2.5011,1.7831,-1.4237;.0103,2.4873,.2669;.0073,1.9072,1.0729;1.7074,2.3707,-.2546;-.4093,3.3156,.5191;-1.8347,-.996,1.9971;-2.5725,-.7141,2.5441;-2.5352,-.733,-.621;-1.9278,-.0956,-1.0835;1.0829,-1.2538,-1.5993;.4166,-1.9224,-1.3459;-.7423,.813,-1.805;-.5082,1.4528,-1.1049;-.028,.1387,-1.7802;-.9826,-3.018,-.8898;-.8036,-3.1956,.0394;-1.6467,-2.3033,-.8651;.2006,.7893,2.3017;.9725,.3304,1.9256;-.5407,.1505,2.205; 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 1951 GEPOL Volume 1044.8530 GEPOL Surface-area 834.1765 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.3s) Overall time for CPCM initialization 0.4s -686.59075808 605.61024766 -1292.20100573 -2153.47459798 861.27359225 -0.07192986 -1368.87533846 682.28458038 2.00631141 44.999997456491 44.999997456491 89.999994912981 -45.102561730223 -4.023292824431 -49.125854554654 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -530.2840 -530.2727 -530.2559 -530.1567 -530.0817 -530.0557 -529.8159 -529.7940 -529.7366 -30.5562 -30.3965 -30.2049 -30.0967 -29.9692 -29.9176 -29.6988 -29.4738 -29.3504 -16.3456 -16.2569 -16.0995 -15.9205 -15.8170 -15.7759 -15.7117 -15.6322 -15.5069 -13.3318 -13.1954 -12.7246 -12.5945 -12.2877 -11.9700 -11.8826 -11.6947 -11.3190 -10.2133 -10.1487 -10.1426 -10.0489 -9.9724 -9.9526 -9.8261 -9.7900 -9.6615 2.7890 3.7556 4.4885 4.7333 5.0651 5.2162 6.1916 6.6147 7.2819 8.0025 8.1423 8.6353 8.7637 9.4262 9.5071 9.6152 9.9969 10.1034 22.5557 22.7193 23.0210 23.2091 23.4742 23.5329 24.0126 24.3749 24.8425 24.9636 25.2032 25.5009 25.7231 25.9475 26.7253 26.8540 27.1508 27.3208 27.6755 27.9656 28.2857 28.5714 28.8854 29.2381 30.3026 30.4991 30.6542 31.0611 31.4285 31.6908 32.2132 32.5194 32.7245 32.9635 33.1626 33.4823 33.6692 34.2752 34.7468 34.9497 36.7676 37.5330 39.0406 39.4152 39.8723 46.4018 47.0322 48.0619 48.1378 48.2756 48.3132 48.3792 48.4291 48.5193 48.5307 48.5683 48.6911 48.7252 48.7418 48.7918 48.8317 48.8420 48.9508 48.9997 49.1514 49.2353 49.3392 49.4118 49.5543 50.1764 50.4899 52.0297 52.6663 53.1092 53.3015 53.7601 53.9974 54.7117 54.9740 55.2187 56.0428 67.6020 67.9049 68.7469 69.3587 70.0463 70.1534 70.2836 70.4039 71.5052 73.5831 73.7088 74.2665 74.3960 74.7166 75.1741 75.4974 75.7783 75.8935 687.0789 688.1389 690.8056 692.6199 694.0369 694.8334 695.2682 696.4148 696.8594 -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 24 25 26 O H H H H H O H O H H H O H O H O H O H H O H H O H H -0.896241 0.465496 0.467829 0.469857 0.465541 0.447499 -0.908207 0.459824 -0.903390 0.468940 0.463887 0.470158 -0.915899 0.459589 -0.906293 0.469855 -0.947460 0.445780 -0.951376 0.456967 0.448304 -0.908072 0.456713 0.460792 -0.946781 0.450719 0.455967 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 O H H H H H O H O H H H O H O H O H O H H O H H O H H 8.8962 0.5345 0.5322 0.5301 0.5345 0.5525 8.9082 0.5402 8.9034 0.5311 0.5361 0.5298 8.9159 0.5404 8.9063 0.5301 8.9475 0.5542 8.9514 0.5430 0.5517 8.9081 0.5433 0.5392 8.9468 0.5493 0.5440 8.0000 1.0000 1.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 -0.8962 0.4655 0.4678 0.4699 0.4655 0.4475 -0.9082 0.4598 -0.9034 0.4689 0.4639 0.4702 -0.9159 0.4596 -0.9063 0.4699 -0.9475 0.4458 -0.9514 0.4570 0.4483 -0.9081 0.4567 0.4608 -0.9468 0.4507 0.4560 1.6840 0.8059 0.7665 0.7650 0.8071 0.8232 1.6377 0.7742 1.6824 0.8064 0.8075 0.7647 1.6258 0.7732 1.6771 0.8063 1.5855 0.8281 1.5928 0.8157 0.8275 1.6315 0.7774 0.8095 1.5968 0.8165 0.8201 1.6840 0.8059 0.7665 0.7650 0.8071 0.8232 1.6377 0.7742 1.6824 0.8064 0.8075 0.7647 1.6258 0.7732 1.6771 0.8063 1.5855 0.8281 1.5928 0.8157 0.8275 1.6315 0.7774 0.8095 1.5968 0.8165 0.8201 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.6426 0.7648 0.1253 0.1162 0.1615 0.7617 0.6623 0.1400 0.6964 0.7725 0.6722 0.6171 0.1347 0.7613 0.1294 0.1862 0.7742 0.1568 0.6121 0.1230 0.1907 0.6865 0.1582 0.1423 0.6831 0.6695 0.7752 0.6847 0.7012 0.6642 0 1 0 2 0 5 0 25 1 6 3 14 4 12 4 14 5 16 6 7 6 10 8 9 8 10 8 11 8 19 9 24 12 13 12 26 14 15 14 23 15 18 16 17 16 20 17 21 18 19 18 20 21 22 21 23 24 25 24 26 -0.010471580 -686.521533677592 -1.18032 -0.08752 -1.26784 0.82097 0.13048 0.95145 1.21722 0.14392 1.36113 2.08934 5.31069 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 24 25 26 O H H H H H O H O H H H O H O H O H O H H O H H O H H 1 2 2 2 2 2 1 2 1 2 2 2 1 2 1 2 1 2 1 2 2 1 2 2 1 2 2 143.9946 AuxInfo=1/0/N:1;15;13;17;7;9;19;22;25/rA:27nOHHHHHOHOHHHOHOHOHOHHOHHOHH/rB:s1;s1;;;;;s7;;s9;s7;s9;s5;s13;s4;s15;s6;s17;;s19;s19;;s22;s22;;s25;s25;/rC:2.3142,-.3103,.7568;2.5357,.5508,.3326;3.1514,-.6716,1.0638;-3.4317,-.5199,-.8988;-2.1429,-.8606,1.0796;1.5345,-1.0234,-.7736;2.6087,2.079,-.5114;2.5027,1.785,-1.4223;.0121,2.488,.2676;.0097,1.9087,1.0739;1.7105,2.3717,-.2522;-.4074,3.3165,.5194;-1.8389,-.9912,2.0023;-2.5767,-.7044,2.5472;-2.5357,-.7335,-.6198;-1.9295,-.0975,-1.0856;1.084,-1.254,-1.6059;.4183,-1.9234,-1.3531;-.7447,.8146,-1.8049;-.5102,1.4533,-1.1038;-.0301,.1409,-1.7813;-.9786,-3.0197,-.8893;-.7982,-3.1965,.0398;-1.643,-2.3056,-.8627;.2019,.7879,2.3027;.9718,.3274,1.9243;-.5418,.1519,2.2064; 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 639 RIJ-ON(X) (HFX calculated with O(N)) on functions 639 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 90 Dim 171 ENuc 605.3299637632 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 3.135e-02 Time for diagonalization 0.009 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.032 sec Total time needed 0.042 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" 143.9946 AuxInfo=1/0/N:1;15;13;17;7;9;19;22;25/rA:27nOHHHHHOHOHHHOHOHOHOHHOHHOHH/rB:s1;s1;;;;;s7;;s9;s7;s9;s5;s13;s4;s15;s6;s17;;s19;s19;;s22;s22;;s25;s25;/rC:2.3142,-.3103,.7568;2.5357,.5508,.3326;3.1514,-.6716,1.0638;-3.4317,-.5199,-.8988;-2.1429,-.8606,1.0796;1.5345,-1.0234,-.7736;2.6087,2.079,-.5114;2.5027,1.785,-1.4223;.0121,2.488,.2676;.0097,1.9087,1.0739;1.7105,2.3717,-.2522;-.4074,3.3165,.5194;-1.8389,-.9912,2.0023;-2.5767,-.7044,2.5472;-2.5357,-.7335,-.6198;-1.9295,-.0975,-1.0856;1.084,-1.254,-1.6059;.4183,-1.9234,-1.3531;-.7447,.8146,-1.8049;-.5102,1.4533,-1.1038;-.0301,.1409,-1.7813;-.9786,-3.0197,-.8893;-.7982,-3.1965,.0398;-1.643,-2.3056,-.8627;.2019,.7879,2.3027;.9718,.3274,1.9243;-.5418,.1519,2.2064; 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 1950 GEPOL Volume 1045.1091 GEPOL Surface-area 834.5290 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.3s) Overall time for CPCM initialization 0.4s -686.59068916 605.32996376 -1291.92065293 -2152.91385623 860.99320330 -0.07194220 -1368.87446524 682.28377608 2.00631250 44.999998429557 44.999998429557 89.999996859114 -45.102357626972 -4.023147369476 -49.125504996448 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -530.2852 -530.2762 -530.2538 -530.1573 -530.0861 -530.0549 -529.8113 -529.8000 -529.7357 -30.5556 -30.3947 -30.2059 -30.0978 -29.9702 -29.9198 -29.6995 -29.4728 -29.3550 -16.3457 -16.2535 -16.0973 -15.9187 -15.8157 -15.7754 -15.7103 -15.6328 -15.5040 -13.3304 -13.1934 -12.7250 -12.5946 -12.2920 -11.9713 -11.8825 -11.6989 -11.3205 -10.2138 -10.1496 -10.1439 -10.0479 -9.9735 -9.9530 -9.8263 -9.7898 -9.6639 2.7873 3.7538 4.4869 4.7309 5.0641 5.2150 6.1858 6.6142 7.2793 7.9945 8.1350 8.6335 8.7576 9.4175 9.4999 9.6077 9.9918 10.1027 22.5591 22.7218 23.0183 23.2157 23.4774 23.5299 24.0210 24.3742 24.8473 24.9642 25.2071 25.5065 25.7277 25.9532 26.7258 26.8549 27.1529 27.3326 27.6726 27.9653 28.2850 28.5729 28.8818 29.2214 30.3006 30.4973 30.6464 31.0587 31.4114 31.6845 32.2036 32.5083 32.7139 32.9627 33.1602 33.4698 33.6647 34.2650 34.7338 34.9423 36.7540 37.5196 39.0450 39.4070 39.8758 46.3965 47.0305 48.0600 48.1347 48.2705 48.3134 48.3788 48.4270 48.5184 48.5317 48.5668 48.6940 48.7231 48.7418 48.7898 48.8285 48.8417 48.9489 49.0015 49.1504 49.2343 49.3390 49.4028 49.5517 50.1772 50.4860 52.0309 52.6687 53.1109 53.3100 53.7713 53.9994 54.7081 54.9821 55.2257 56.0425 67.5898 67.8930 68.7364 69.3512 70.0314 70.1390 70.2933 70.4017 71.4763 73.5830 73.7067 74.2377 74.3730 74.6996 75.1553 75.5040 75.7603 75.8895 687.0725 688.1303 690.8099 692.6070 694.0258 694.8153 695.2473 696.4100 696.8359 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 24 25 26 O H H H H H O H O H H H O H O H O H O H H O H H O H H -0.896213 0.465470 0.467823 0.469775 0.465463 0.447461 -0.908193 0.459814 -0.903271 0.468901 0.463869 0.470175 -0.915669 0.459676 -0.906451 0.469835 -0.947426 0.445729 -0.951132 0.456972 0.448268 -0.907941 0.456731 0.460736 -0.946985 0.450704 0.455882 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 O H H H H H O H O H H H O H O H O H O H H O H H O H H 8.8962 0.5345 0.5322 0.5302 0.5345 0.5525 8.9082 0.5402 8.9033 0.5311 0.5361 0.5298 8.9157 0.5403 8.9065 0.5302 8.9474 0.5543 8.9511 0.5430 0.5517 8.9079 0.5433 0.5393 8.9470 0.5493 0.5441 8.0000 1.0000 1.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 -0.8962 0.4655 0.4678 0.4698 0.4655 0.4475 -0.9082 0.4598 -0.9033 0.4689 0.4639 0.4702 -0.9157 0.4597 -0.9065 0.4698 -0.9474 0.4457 -0.9511 0.4570 0.4483 -0.9079 0.4567 0.4607 -0.9470 0.4507 0.4559 1.6840 0.8060 0.7665 0.7651 0.8072 0.8232 1.6377 0.7742 1.6826 0.8064 0.8075 0.7647 1.6261 0.7732 1.6766 0.8063 1.5855 0.8281 1.5930 0.8157 0.8274 1.6317 0.7773 0.8095 1.5965 0.8165 0.8202 1.6840 0.8060 0.7665 0.7651 0.8072 0.8232 1.6377 0.7742 1.6826 0.8064 0.8075 0.7647 1.6261 0.7732 1.6766 0.8063 1.5855 0.8281 1.5930 0.8157 0.8274 1.6317 0.7773 0.8095 1.5965 0.8165 0.8202 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.6427 0.7649 0.1250 0.1164 0.1614 0.7618 0.6629 0.1395 0.6967 0.7726 0.6723 0.6175 0.1347 0.7613 0.1294 0.1859 0.7742 0.1569 0.6123 0.1228 0.1904 0.6867 0.1577 0.1421 0.6832 0.6700 0.7752 0.6850 0.7011 0.6642 0 1 0 2 0 5 0 25 1 6 3 14 4 12 4 14 5 16 6 7 6 10 8 9 8 10 8 11 8 19 9 24 12 13 12 26 14 15 14 23 15 18 16 17 16 20 17 21 18 19 18 20 21 22 21 23 24 25 24 26 -0.010460185 -686.521555149029 -1.18441 -0.08775 -1.27215 0.81713 0.13012 0.94725 1.21279 0.14333 1.35612 2.08680 5.30422 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 24 25 26 O H H H H H O H O H H H O H O H O H O H H O H H O H H 1 2 2 2 2 2 1 2 1 2 2 2 1 2 1 2 1 2 1 2 2 1 2 2 1 2 2 143.9946 AuxInfo=1/0/N:1;15;13;17;7;9;19;22;25/rA:27nOHHHHHOHOHHHOHOHOHOHHOHHOHH/rB:s1;s1;;;;;s7;;s9;s7;s9;s5;s13;s4;s15;s6;s17;;s19;s19;;s22;s22;;s25;s25;/rC:2.3127,-.3107,.7576;2.5353,.5482,.3297;3.1498,-.6734,1.0633;-3.4306,-.5202,-.8971;-2.1471,-.8602,1.0809;1.5351,-1.0221,-.7766;2.6098,2.0786,-.5104;2.5043,1.7858,-1.4217;.0126,2.4884,.2672;.0094,1.9086,1.0732;1.7116,2.3716,-.251;-.4063,3.3168,.5196;-1.8419,-.9881,2.004;-2.5807,-.7025,2.55;-2.5354,-.7368,-.6207;-1.9293,-.0991,-1.084;1.0849,-1.2533,-1.6089;.4199,-1.9236,-1.3564;-.7456,.8151,-1.8051;-.5109,1.454,-1.1042;-.0314,.1412,-1.7821;-.9764,-3.0198,-.8889;-.7945,-3.197,.0392;-1.6414,-2.3056,-.8625;.2013,.7888,2.3027;.9723,.3288,1.9258;-.5408,.1508,2.2078; 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 639 RIJ-ON(X) (HFX calculated with O(N)) on functions 639 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 90 Dim 171 ENuc 605.2290961474 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 3.140e-02 Time for diagonalization 0.010 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 0.018 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" 143.9946 AuxInfo=1/0/N:1;15;13;17;7;9;19;22;25/rA:27nOHHHHHOHOHHHOHOHOHOHHOHHOHH/rB:s1;s1;;;;;s7;;s9;s7;s9;s5;s13;s4;s15;s6;s17;;s19;s19;;s22;s22;;s25;s25;/rC:2.3127,-.3107,.7576;2.5353,.5482,.3297;3.1498,-.6734,1.0633;-3.4306,-.5202,-.8971;-2.1471,-.8602,1.0809;1.5351,-1.0221,-.7766;2.6098,2.0786,-.5104;2.5043,1.7858,-1.4217;.0126,2.4884,.2672;.0094,1.9086,1.0732;1.7116,2.3716,-.251;-.4063,3.3168,.5196;-1.8419,-.9881,2.004;-2.5807,-.7025,2.55;-2.5354,-.7368,-.6207;-1.9293,-.0991,-1.084;1.0849,-1.2533,-1.6089;.4199,-1.9236,-1.3564;-.7456,.8151,-1.8051;-.5109,1.454,-1.1042;-.0314,.1412,-1.7821;-.9764,-3.0198,-.8889;-.7945,-3.197,.0392;-1.6414,-2.3056,-.8625;.2013,.7888,2.3027;.9723,.3288,1.9258;-.5408,.1508,2.2078; 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 1949 GEPOL Volume 1045.2108 GEPOL Surface-area 834.6278 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.5s) Overall time for CPCM initialization 0.6s -686.59067251 605.22909615 -1291.81976866 -2152.71541359 860.89564493 -0.07192354 -1368.87422492 682.28355241 2.00631280 44.999998979452 44.999998979452 89.999997958904 -45.102359712558 -4.023110626195 -49.125470338754 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 0.0000 0.0000 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 -530.2732 -530.2669 -530.1569 -530.0811 -530.0483 -529.8138 -529.7952 -529.7394 -30.5554 -30.3979 -30.2049 -30.0909 -29.9715 -29.9175 -29.7000 -29.4720 -29.3562 -16.3459 -16.2592 -16.0969 -15.9129 -15.8163 -15.7773 -15.7123 -15.6326 -15.5041 -13.3304 -13.1930 -12.7219 -12.5953 -12.2888 -11.9714 -11.8801 -11.6985 -11.3192 -10.2154 -10.1501 -10.1443 -10.0492 -9.9715 -9.9512 -9.8253 -9.7902 -9.6655 2.7878 3.7547 4.4870 4.7281 5.0690 5.2132 6.1849 6.6117 7.2765 7.9973 8.1388 8.6270 8.7555 9.4151 9.4985 9.6055 9.9888 10.0994 22.5622 22.7277 23.0229 23.2175 23.4767 23.5344 24.0201 24.3771 24.8493 24.9689 25.2096 25.5056 25.7286 25.9515 26.7220 26.8560 27.1510 27.3400 27.6724 27.9602 28.2821 28.5712 28.8798 29.2141 30.3001 30.4987 30.6461 31.0579 31.4066 31.6798 32.2031 32.5040 32.7093 32.9590 33.1565 33.4651 33.6670 34.2582 34.7311 34.9463 36.7526 37.5135 39.0342 39.4046 39.8829 46.3953 47.0305 48.0612 48.1356 48.2716 48.3170 48.3769 48.4272 48.5176 48.5277 48.5656 48.6936 48.7233 48.7417 48.7907 48.8294 48.8420 48.9477 48.9991 49.1514 49.2343 49.3402 49.4039 49.5539 50.1778 50.4860 52.0376 52.6643 53.1117 53.3097 53.7647 54.0009 54.7084 54.9806 55.2248 56.0383 67.6153 67.8982 68.7193 69.3450 70.0286 70.1312 70.2996 70.4077 71.4619 73.5821 73.7121 74.2460 74.3564 74.6889 75.1586 75.5037 75.7596 75.8702 687.0696 688.1275 690.8053 692.6121 694.0252 694.8083 695.2361 696.4093 696.8293 -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 24 25 26 O H H H H H O H O H H H O H O H O H O H H O H H O H H -0.896228 0.465428 0.467785 0.469743 0.465417 0.447367 -0.908171 0.459803 -0.903207 0.468866 0.463850 0.470150 -0.915550 0.459729 -0.906291 0.469814 -0.947266 0.445753 -0.950996 0.456928 0.448161 -0.908034 0.456663 0.460739 -0.947034 0.450695 0.455885 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 O H H H H H O H O H H H O H O H O H O H H O H H O H H 8.8962 0.5346 0.5322 0.5303 0.5346 0.5526 8.9082 0.5402 8.9032 0.5311 0.5362 0.5299 8.9156 0.5403 8.9063 0.5302 8.9473 0.5542 8.9510 0.5431 0.5518 8.9080 0.5433 0.5393 8.9470 0.5493 0.5441 8.0000 1.0000 1.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 -0.8962 0.4654 0.4678 0.4697 0.4654 0.4474 -0.9082 0.4598 -0.9032 0.4689 0.4638 0.4701 -0.9156 0.4597 -0.9063 0.4698 -0.9473 0.4458 -0.9510 0.4569 0.4482 -0.9080 0.4567 0.4607 -0.9470 0.4507 0.4559 1.6839 0.8060 0.7666 0.7651 0.8071 0.8232 1.6377 0.7742 1.6827 0.8065 0.8075 0.7647 1.6262 0.7732 1.6769 0.8063 1.5856 0.8281 1.5931 0.8157 0.8275 1.6314 0.7773 0.8096 1.5964 0.8166 0.8203 1.6839 0.8060 0.7666 0.7651 0.8071 0.8232 1.6377 0.7742 1.6827 0.8065 0.8075 0.7647 1.6262 0.7732 1.6769 0.8063 1.5856 0.8281 1.5931 0.8157 0.8275 1.6314 0.7773 0.8096 1.5964 0.8166 0.8203 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.6428 0.7649 0.1248 0.1164 0.1614 0.7619 0.6632 0.1393 0.6970 0.7726 0.6723 0.6175 0.1346 0.7613 0.1294 0.1859 0.7741 0.1568 0.6126 0.1230 0.1902 0.6868 0.1575 0.1420 0.6833 0.6702 0.7753 0.6848 0.7011 0.6643 0 1 0 2 0 5 0 25 1 6 3 14 4 12 4 14 5 16 6 7 6 10 8 9 8 10 8 11 8 19 9 24 12 13 12 26 14 15 14 23 15 18 16 17 16 20 17 21 18 19 18 20 21 22 21 23 24 25 24 26 -0.010455279 -686.521561108970 -1.18128 -0.08876 -1.27003 0.81395 0.13013 0.94407 1.21471 0.14385 1.35856 2.08565 5.30131 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 24 25 26 O H H H H H O H O H H H O H O H O H O H H O H H O H H 1 2 2 2 2 2 1 2 1 2 2 2 1 2 1 2 1 2 1 2 2 1 2 2 1 2 2 143.9946 AuxInfo=1/0/N:1;15;13;17;7;9;19;22;25/rA:27nOHHHHHOHOHHHOHOHOHOHHOHHOHH/rB:s1;s1;;;;;s7;;s9;s7;s9;s5;s13;s4;s15;s6;s17;;s19;s19;;s22;s22;;s25;s25;/rC:2.3127,-.3107,.7576;2.5353,.5482,.3297;3.1498,-.6734,1.0633;-3.4306,-.5202,-.8971;-2.1471,-.8602,1.0809;1.5351,-1.0221,-.7766;2.6098,2.0786,-.5104;2.5043,1.7858,-1.4217;.0126,2.4884,.2672;.0094,1.9086,1.0732;1.7116,2.3716,-.251;-.4063,3.3168,.5196;-1.8419,-.9881,2.004;-2.5807,-.7025,2.55;-2.5354,-.7368,-.6207;-1.9293,-.0991,-1.084;1.0849,-1.2533,-1.6089;.4199,-1.9236,-1.3564;-.7456,.8151,-1.8051;-.5109,1.454,-1.1042;-.0314,.1412,-1.7821;-.9764,-3.0198,-.8889;-.7945,-3.197,.0392;-1.6414,-2.3056,-.8625;.2013,.7888,2.3027;.9723,.3288,1.9258;-.5408,.1508,2.2078; 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 639 RIJ-ON(X) (HFX calculated with O(N)) on functions 639 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 90 Dim 171 ENuc 605.2290961474 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 3.140e-02 Time for diagonalization 0.009 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 0.019 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" 143.9946 AuxInfo=1/0/N:1;15;13;17;7;9;19;22;25/rA:27nOHHHHHOHOHHHOHOHOHOHHOHHOHH/rB:s1;s1;;;;;s7;;s9;s7;s9;s5;s13;s4;s15;s6;s17;;s19;s19;;s22;s22;;s25;s25;/rC:2.3127,-.3107,.7576;2.5353,.5482,.3297;3.1498,-.6734,1.0633;-3.4306,-.5202,-.8971;-2.1471,-.8602,1.0809;1.5351,-1.0221,-.7766;2.6098,2.0786,-.5104;2.5043,1.7858,-1.4217;.0126,2.4884,.2672;.0094,1.9086,1.0732;1.7116,2.3716,-.251;-.4063,3.3168,.5196;-1.8419,-.9881,2.004;-2.5807,-.7025,2.55;-2.5354,-.7368,-.6207;-1.9293,-.0991,-1.084;1.0849,-1.2533,-1.6089;.4199,-1.9236,-1.3564;-.7456,.8151,-1.8051;-.5109,1.454,-1.1042;-.0314,.1412,-1.7821;-.9764,-3.0198,-.8889;-.7945,-3.197,.0392;-1.6414,-2.3056,-.8625;.2013,.7888,2.3027;.9723,.3288,1.9258;-.5408,.1508,2.2078; 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 1949 GEPOL Volume 1045.2108 GEPOL Surface-area 834.6278 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.3s) Overall time for CPCM initialization 0.4s -686.59067358 605.22909615 -1291.81976972 -2152.71549383 860.89572410 -0.07192829 -1368.87434982 682.28367624 2.00631262 44.999998980029 44.999998980029 89.999997960058 -45.102382746319 -4.023110939092 -49.125493685411 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -530.2858 -530.2738 -530.2468 -530.1576 -530.0795 -530.0662 -529.8097 -529.7995 -529.7379 -30.5552 -30.3956 -30.2053 -30.0942 -29.9698 -29.9183 -29.7000 -29.4720 -29.3560 -16.3459 -16.2561 -16.0973 -15.9163 -15.8165 -15.7758 -15.7126 -15.6325 -15.5039 -13.3310 -13.1921 -12.7219 -12.5956 -12.2888 -11.9719 -11.8808 -11.6978 -11.3194 -10.2140 -10.1485 -10.1429 -10.0495 -9.9737 -9.9534 -9.8255 -9.7896 -9.6656 2.7878 3.7549 4.4871 4.7271 5.0705 5.2126 6.1852 6.6110 7.2769 7.9975 8.1388 8.6266 8.7554 9.4151 9.4987 9.6057 9.9894 10.0993 22.5620 22.7278 23.0228 23.2175 23.4769 23.5344 24.0202 24.3772 24.8490 24.9691 25.2096 25.5039 25.7288 25.9509 26.7219 26.8559 27.1506 27.3406 27.6723 27.9600 28.2817 28.5711 28.8800 29.2144 30.3005 30.4990 30.6474 31.0574 31.4065 31.6789 32.2033 32.5032 32.7088 32.9590 33.1573 33.4655 33.6674 34.2586 34.7310 34.9472 36.7525 37.5139 39.0341 39.4049 39.8827 46.3953 47.0307 48.0604 48.1353 48.2719 48.3160 48.3772 48.4271 48.5181 48.5296 48.5666 48.6939 48.7225 48.7414 48.7901 48.8287 48.8421 48.9468 48.9990 49.1515 49.2337 49.3401 49.4043 49.5534 50.1782 50.4857 52.0375 52.6643 53.1117 53.3103 53.7655 54.0022 54.7082 54.9793 55.2247 56.0384 67.6161 67.8979 68.7184 69.3445 70.0279 70.1309 70.2999 70.4103 71.4620 73.5820 73.7121 74.2452 74.3554 74.6891 75.1584 75.5035 75.7592 75.8722 687.0691 688.1303 690.8006 692.6119 694.0276 694.8063 695.2370 696.4101 696.8303 -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 24 25 26 O H H H H H O H O H H H O H O H O H O H H O H H O H H -0.896224 0.465398 0.467783 0.469693 0.465428 0.447294 -0.908152 0.459809 -0.903183 0.468852 0.463836 0.470146 -0.915660 0.459778 -0.906100 0.469729 -0.947187 0.445765 -0.950964 0.456920 0.448127 -0.908055 0.456654 0.460721 -0.947011 0.450699 0.455903 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 O H H H H H O H O H H H O H O H O H O H H O H H O H H 8.8962 0.5346 0.5322 0.5303 0.5346 0.5527 8.9082 0.5402 8.9032 0.5311 0.5362 0.5299 8.9157 0.5402 8.9061 0.5303 8.9472 0.5542 8.9510 0.5431 0.5519 8.9081 0.5433 0.5393 8.9470 0.5493 0.5441 8.0000 1.0000 1.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 -0.8962 0.4654 0.4678 0.4697 0.4654 0.4473 -0.9082 0.4598 -0.9032 0.4689 0.4638 0.4701 -0.9157 0.4598 -0.9061 0.4697 -0.9472 0.4458 -0.9510 0.4569 0.4481 -0.9081 0.4567 0.4607 -0.9470 0.4507 0.4559 1.6839 0.8061 0.7666 0.7651 0.8071 0.8233 1.6378 0.7742 1.6827 0.8065 0.8075 0.7647 1.6260 0.7731 1.6771 0.8064 1.5857 0.8281 1.5931 0.8157 0.8276 1.6314 0.7773 0.8096 1.5965 0.8166 0.8202 1.6839 0.8061 0.7666 0.7651 0.8071 0.8233 1.6378 0.7742 1.6827 0.8065 0.8075 0.7647 1.6260 0.7731 1.6771 0.8064 1.5857 0.8281 1.5931 0.8157 0.8276 1.6314 0.7773 0.8096 1.5965 0.8166 0.8202 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.6428 0.7649 0.1247 0.1164 0.1614 0.7619 0.6632 0.1393 0.6970 0.7726 0.6723 0.6176 0.1346 0.7613 0.1294 0.1858 0.7740 0.1567 0.6127 0.1230 0.1902 0.6869 0.1575 0.1420 0.6833 0.6703 0.7753 0.6848 0.7011 0.6644 0 1 0 2 0 5 0 25 1 6 3 14 4 12 4 14 5 16 6 7 6 10 8 9 8 10 8 11 8 19 9 24 12 13 12 26 14 15 14 23 15 18 16 17 16 20 17 21 18 19 18 20 21 22 21 23 24 25 24 26 -0.010455279 -686.521562174180 -1.18128 -0.08904 -1.27032 0.81395 0.13033 0.94428 1.21471 0.14385 1.35856 2.08592 5.30199