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:1.6122,-2.2449,-1.8451;2.4634,-2.1903,-2.2904;1.0809,-1.5265,-2.245;-1.7072,-2.1997,-1.4186;-.3349,-1.6394,2.8195;.4885,.5704,-2.0475;1.2124,1.5096,-.8739;1.5624,.7717,-.3259;.4464,1.63,2.8971;1.3418,1.7432,2.5617;.4528,1.8592,-.3688;.2675,.6732,2.7747;-.1266,-.9522,2.1797;-.9688,-.7573,1.6901;-2.0946,-1.3424,-1.6244;-1.3635,-.847,-2.0515;.0882,-.0989,-2.6636;.1505,.2692,-3.5504;2.0697,-.7309,.475;1.931,-1.3304,-.284;1.317,-.8992,1.0713;-.957,2.2968,.6777;-.4855,2.1686,1.5339;-1.2878,3.2003,.6865;-2.2972,-.1922,.8446;-1.9983,.726,.7221;-2.239,-.5986,-.0485; 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 605.3334463562 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 3.129e-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:1.6122,-2.2449,-1.8451;2.4634,-2.1903,-2.2904;1.0809,-1.5265,-2.245;-1.7072,-2.1997,-1.4186;-.3349,-1.6394,2.8195;.4885,.5704,-2.0475;1.2124,1.5096,-.8739;1.5624,.7717,-.3259;.4464,1.63,2.8971;1.3418,1.7432,2.5617;.4528,1.8592,-.3688;.2675,.6732,2.7747;-.1266,-.9522,2.1797;-.9688,-.7573,1.6901;-2.0946,-1.3424,-1.6244;-1.3635,-.847,-2.0515;.0882,-.0989,-2.6636;.1505,.2692,-3.5504;2.0697,-.7309,.475;1.931,-1.3304,-.284;1.317,-.8992,1.0713;-.957,2.2968,.6777;-.4855,2.1686,1.5339;-1.2878,3.2003,.6865;-2.2972,-.1922,.8446;-1.9983,.726,.7221;-2.239,-.5986,-.0485; 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 1962 GEPOL Volume 1042.3241 GEPOL Surface-area 830.4228 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.3s) Overall time for CPCM initialization 0.4s -686.59123446 605.33344636 -1291.92468082 -2152.91941118 860.99473036 -0.07088237 -1368.87295052 682.28171605 2.00631633 44.999932719190 44.999932719190 89.999865438380 -45.102537315798 -4.023805903613 -49.126343219411 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 -530.3099 -530.3021 -530.2537 -530.1518 -530.0684 -530.0369 -529.8191 -529.7834 -529.7250 -30.5649 -30.4169 -30.2079 -30.1018 -29.9405 -29.8857 -29.7084 -29.4789 -29.3309 -16.3415 -16.2465 -16.0961 -15.8873 -15.8086 -15.7692 -15.7494 -15.6303 -15.5734 -13.2962 -13.1505 -12.8383 -12.4121 -12.3788 -12.0604 -11.8933 -11.6490 -11.3211 -10.2157 -10.1574 -10.1343 -10.0438 -9.9637 -9.9338 -9.8142 -9.8014 -9.6493 2.8028 3.7763 4.5061 4.6950 5.0778 5.2373 6.1766 6.6184 7.2816 8.0558 8.2431 8.5892 8.9518 9.3485 9.5268 9.6178 9.8717 10.2168 22.5207 22.7034 23.0926 23.3045 23.3905 23.6689 23.8163 24.0075 24.8813 25.0327 25.0904 25.3139 25.9302 26.1585 26.7590 27.2211 27.2749 27.4356 27.6297 28.0140 28.1738 28.3393 28.7639 28.9655 30.1716 30.5817 30.9489 31.0943 31.3574 31.7159 32.2782 32.5351 32.8642 32.9297 33.1070 33.5208 33.7859 34.5021 34.6957 34.7398 36.6641 37.3448 39.2055 39.3767 40.1499 46.2867 46.9672 48.0867 48.1651 48.2180 48.2993 48.4275 48.4898 48.5098 48.5462 48.6309 48.6467 48.7095 48.7304 48.7896 48.7999 48.8413 48.9735 48.9931 49.1531 49.2690 49.3291 49.4257 49.5231 50.1847 50.3708 51.9456 52.8659 53.0941 53.2277 53.6669 53.8630 54.3475 55.0298 55.4148 56.0933 67.9737 68.2252 68.5614 69.2574 69.8128 69.9692 70.3232 70.4330 71.6261 73.5902 73.8733 74.3948 74.4694 74.8786 75.2725 75.4672 75.6433 75.9175 687.0149 687.8772 691.6809 692.5909 693.8219 694.8911 695.1918 696.4518 696.9391 -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 -0.913686 0.457795 0.460140 0.458109 0.469049 0.470273 -0.951078 0.447997 -0.908762 0.459788 0.452589 0.463433 -0.903383 0.468722 -0.913452 0.466653 -0.903163 0.470918 -0.949935 0.444719 0.453778 -0.896555 0.466276 0.469466 -0.947050 0.451811 0.455548 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 8.9137 0.5422 0.5399 0.5419 0.5310 0.5297 8.9511 0.5520 8.9088 0.5402 0.5474 0.5366 8.9034 0.5313 8.9135 0.5333 8.9032 0.5291 8.9499 0.5553 0.5462 8.8966 0.5337 0.5305 8.9470 0.5482 0.5445 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 -0.9137 0.4578 0.4601 0.4581 0.4690 0.4703 -0.9511 0.4480 -0.9088 0.4598 0.4526 0.4634 -0.9034 0.4687 -0.9135 0.4667 -0.9032 0.4709 -0.9499 0.4447 0.4538 -0.8966 0.4663 0.4695 -0.9470 0.4518 0.4555 1.6226 0.7749 0.8113 0.7742 0.7654 0.8064 1.5914 0.8280 1.6371 0.7741 0.8207 0.8084 1.6806 0.8070 1.6308 0.8059 1.6841 0.7638 1.5851 0.8293 0.8165 1.6869 0.8056 0.7653 1.5963 0.8155 0.8206 1.6226 0.7749 0.8113 0.7742 0.7654 0.8064 1.5914 0.8280 1.6371 0.7741 0.8207 0.8084 1.6806 0.8070 1.6308 0.8059 1.6841 0.7638 1.5851 0.8293 0.8165 1.6869 0.8056 0.7653 1.5963 0.8155 0.8206 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.7765 0.6749 0.1431 0.1327 0.7747 0.7626 0.1898 0.6124 0.6673 0.6850 0.1606 0.7725 0.6692 0.1634 0.1341 0.1390 0.6182 0.1212 0.1861 0.6679 0.1574 0.1365 0.7609 0.6864 0.6927 0.6392 0.7628 0.1149 0.7007 0.6641 0 1 0 2 0 19 2 16 3 14 4 12 5 6 5 16 6 7 6 10 7 18 8 9 8 11 8 22 10 21 11 12 12 13 12 20 13 24 14 15 14 26 15 16 16 17 18 19 18 20 21 22 21 23 21 25 24 25 24 26 -0.010472132 -686.521706301735 0.63565 -0.16442 0.47123 0.20289 0.07315 0.27604 -0.75301 -0.02415 -0.77717 0.94986 2.41436 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:1.6182,-2.2471,-1.8431;2.465,-2.1869,-2.295;1.0787,-1.5345,-2.2413;-1.7186,-2.2003,-1.4216;-.334,-1.64,2.8175;.4905,.5706,-2.0487;1.2112,1.5111,-.8772;1.5661,.7753,-.3298;.4459,1.6297,2.8995;1.3413,1.746,2.565;.453,1.8576,-.3683;.2684,.6732,2.7745;-.1265,-.952,2.1778;-.969,-.7562,1.6899;-2.0986,-1.3403,-1.6265;-1.3607,-.8485,-2.044;.0905,-.1011,-2.663;.153,.2646,-3.5508;2.0719,-.7298,.4742;1.9374,-1.3302,-.2849;1.3174,-.8996,1.0673;-.959,2.2974,.6799;-.4912,2.1671,1.5377;-1.2861,3.2023,.6899;-2.2995,-.1916,.8436;-2.0003,.7269,.724;-2.2411,-.5955,-.0506; 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 605.0850112084 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 3.128e-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 0.015 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:1.6182,-2.2471,-1.8431;2.465,-2.1869,-2.295;1.0787,-1.5345,-2.2413;-1.7186,-2.2003,-1.4216;-.334,-1.64,2.8175;.4905,.5706,-2.0487;1.2112,1.5111,-.8772;1.5661,.7753,-.3298;.4459,1.6297,2.8995;1.3413,1.746,2.565;.453,1.8576,-.3683;.2684,.6732,2.7745;-.1265,-.952,2.1778;-.969,-.7562,1.6899;-2.0986,-1.3403,-1.6265;-1.3607,-.8485,-2.044;.0905,-.1011,-2.663;.153,.2646,-3.5508;2.0719,-.7298,.4742;1.9374,-1.3302,-.2849;1.3174,-.8996,1.0673;-.959,2.2974,.6799;-.4912,2.1671,1.5377;-1.2861,3.2023,.6899;-2.2995,-.1916,.8436;-2.0003,.7269,.724;-2.2411,-.5955,-.0506; 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 1964 GEPOL Volume 1042.2989 GEPOL Surface-area 830.5850 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.3s) Overall time for CPCM initialization 0.4s -686.59116408 605.08501121 -1291.67617529 -2152.41851583 860.74234054 -0.07089463 -1368.87745189 682.28628781 2.00630949 44.999935465567 44.999935465567 89.999870931134 -45.103054431827 -4.023725557378 -49.126779989204 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 -530.3065 -530.3028 -530.2572 -530.1526 -530.0631 -530.0390 -529.8194 -529.7908 -529.7234 -30.5644 -30.4153 -30.2088 -30.1090 -29.9405 -29.8935 -29.7104 -29.4813 -29.3359 -16.3410 -16.2423 -16.0925 -15.8901 -15.8121 -15.7712 -15.7496 -15.6300 -15.5738 -13.2950 -13.1523 -12.8371 -12.4150 -12.3766 -12.0676 -11.8934 -11.6529 -11.3253 -10.2141 -10.1584 -10.1368 -10.0423 -9.9654 -9.9368 -9.8178 -9.8024 -9.6487 2.8019 3.7759 4.5054 4.6925 5.0826 5.2359 6.1702 6.6169 7.2793 8.0541 8.2384 8.5918 8.9570 9.3439 9.5229 9.6079 9.8674 10.2185 22.5332 22.7081 23.0821 23.3123 23.4036 23.6739 23.8193 24.0170 24.8851 25.0287 25.0907 25.3179 25.9281 26.1658 26.7618 27.2254 27.2782 27.4253 27.6366 28.0220 28.1710 28.3495 28.7626 28.9517 30.1578 30.5824 30.9428 31.0948 31.3417 31.7155 32.2673 32.5231 32.8624 32.9379 33.1133 33.5197 33.7711 34.4887 34.6871 34.7340 36.6518 37.3372 39.2004 39.3789 40.1631 46.2798 46.9661 48.0771 48.1626 48.2146 48.3007 48.4223 48.4907 48.5084 48.5409 48.6283 48.6496 48.7095 48.7303 48.7854 48.7965 48.8394 48.9725 48.9933 49.1500 49.2652 49.3252 49.4202 49.5176 50.1910 50.3666 51.9551 52.8648 53.0917 53.2396 53.6680 53.8850 54.3538 55.0289 55.4337 56.1028 67.9739 68.2798 68.5292 69.2523 69.8053 69.9729 70.3035 70.4272 71.6099 73.6080 73.8685 74.3658 74.4902 74.9018 75.2503 75.4599 75.6163 75.9297 687.0138 687.8730 691.6992 692.5883 693.7985 694.8757 695.1943 696.4438 696.9164 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 -0.913457 0.457865 0.460091 0.458131 0.469092 0.470264 -0.950500 0.448063 -0.908866 0.459785 0.452550 0.463442 -0.903300 0.468631 -0.913411 0.466623 -0.903488 0.470758 -0.950010 0.444781 0.453622 -0.896489 0.466186 0.469429 -0.947092 0.451795 0.455506 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 8.9135 0.5421 0.5399 0.5419 0.5309 0.5297 8.9505 0.5519 8.9089 0.5402 0.5475 0.5366 8.9033 0.5314 8.9134 0.5334 8.9035 0.5292 8.9500 0.5552 0.5464 8.8965 0.5338 0.5306 8.9471 0.5482 0.5445 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 -0.9135 0.4579 0.4601 0.4581 0.4691 0.4703 -0.9505 0.4481 -0.9089 0.4598 0.4525 0.4634 -0.9033 0.4686 -0.9134 0.4666 -0.9035 0.4708 -0.9500 0.4448 0.4536 -0.8965 0.4662 0.4694 -0.9471 0.4518 0.4555 1.6231 0.7748 0.8113 0.7741 0.7653 0.8063 1.5922 0.8279 1.6369 0.7741 0.8207 0.8084 1.6806 0.8071 1.6308 0.8060 1.6834 0.7639 1.5849 0.8292 0.8166 1.6868 0.8056 0.7653 1.5961 0.8155 0.8206 1.6231 0.7748 0.8113 0.7741 0.7653 0.8063 1.5922 0.8279 1.6369 0.7741 0.8207 0.8084 1.6806 0.8071 1.6308 0.8060 1.6834 0.7639 1.5849 0.8292 0.8166 1.6868 0.8056 0.7653 1.5961 0.8155 0.8206 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.7764 0.6754 0.1431 0.1322 0.7748 0.7626 0.1899 0.6123 0.6678 0.6854 0.1601 0.7725 0.6693 0.1631 0.1337 0.1389 0.6186 0.1209 0.1858 0.6681 0.1573 0.1364 0.7610 0.6864 0.6931 0.6396 0.7629 0.1148 0.7007 0.6642 0 1 0 2 0 19 2 16 3 14 4 12 5 6 5 16 6 7 6 10 7 18 8 9 8 11 8 22 10 21 11 12 12 13 12 20 13 24 14 15 14 26 15 16 16 17 18 19 18 20 21 22 21 23 21 25 24 25 24 26 -0.010462530 -686.521721029939 0.63375 -0.16207 0.47168 0.19905 0.07229 0.27135 -0.74890 -0.02419 -0.77309 0.94540 2.40302 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:1.6182,-2.2471,-1.8431;2.465,-2.1869,-2.295;1.0787,-1.5345,-2.2413;-1.7186,-2.2003,-1.4216;-.334,-1.64,2.8175;.4905,.5706,-2.0487;1.2112,1.5111,-.8772;1.5661,.7753,-.3298;.4459,1.6297,2.8995;1.3413,1.746,2.565;.453,1.8576,-.3683;.2684,.6732,2.7745;-.1265,-.952,2.1778;-.969,-.7562,1.6899;-2.0986,-1.3403,-1.6265;-1.3607,-.8485,-2.044;.0905,-.1011,-2.663;.153,.2646,-3.5508;2.0719,-.7298,.4742;1.9374,-1.3302,-.2849;1.3174,-.8996,1.0673;-.959,2.2974,.6799;-.4912,2.1671,1.5377;-1.2861,3.2023,.6899;-2.2995,-.1916,.8436;-2.0003,.7269,.724;-2.2411,-.5955,-.0506; 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 605.0850112084 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 3.128e-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 0.008 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:1.6182,-2.2471,-1.8431;2.465,-2.1869,-2.295;1.0787,-1.5345,-2.2413;-1.7186,-2.2003,-1.4216;-.334,-1.64,2.8175;.4905,.5706,-2.0487;1.2112,1.5111,-.8772;1.5661,.7753,-.3298;.4459,1.6297,2.8995;1.3413,1.746,2.565;.453,1.8576,-.3683;.2684,.6732,2.7745;-.1265,-.952,2.1778;-.969,-.7562,1.6899;-2.0986,-1.3403,-1.6265;-1.3607,-.8485,-2.044;.0905,-.1011,-2.663;.153,.2646,-3.5508;2.0719,-.7298,.4742;1.9374,-1.3302,-.2849;1.3174,-.8996,1.0673;-.959,2.2974,.6799;-.4912,2.1671,1.5377;-1.2861,3.2023,.6899;-2.2995,-.1916,.8436;-2.0003,.7269,.724;-2.2411,-.5955,-.0506; 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 1964 GEPOL Volume 1042.2989 GEPOL Surface-area 830.5850 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.5s) Overall time for CPCM initialization 0.6s -686.59114956 605.08501121 -1291.67616077 -2152.41750923 860.74134846 -0.07089436 -1368.87639202 682.28524247 2.00631101 44.999935463862 44.999935463862 89.999870927723 -45.103025230858 -4.023724256938 -49.126749487797 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 -530.3076 -530.3025 -530.2566 -530.1513 -530.0609 -530.0344 -529.8195 -529.7889 -529.7226 -30.5640 -30.4149 -30.2084 -30.1078 -29.9400 -29.8924 -29.7098 -29.4809 -29.3353 -16.3407 -16.2420 -16.0922 -15.8891 -15.8116 -15.7704 -15.7488 -15.6297 -15.5734 -13.2948 -13.1522 -12.8369 -12.4141 -12.3763 -12.0673 -11.8930 -11.6524 -11.3249 -10.2140 -10.1582 -10.1366 -10.0419 -9.9644 -9.9354 -9.8174 -9.8023 -9.6485 2.8022 3.7763 4.5055 4.6930 5.0828 5.2363 6.1704 6.6173 7.2795 8.0545 8.2389 8.5923 8.9576 9.3441 9.5232 9.6084 9.8676 10.2187 22.5336 22.7085 23.0824 23.3126 23.4038 23.6741 23.8199 24.0174 24.8853 25.0290 25.0910 25.3186 25.9284 26.1664 26.7622 27.2258 27.2785 27.4257 27.6370 28.0224 28.1714 28.3502 28.7629 28.9521 30.1581 30.5826 30.9432 31.0954 31.3421 31.7161 32.2678 32.5238 32.8630 32.9382 33.1135 33.5200 33.7714 34.4891 34.6875 34.7345 36.6522 37.3375 39.2007 39.3795 40.1635 46.2803 46.9665 48.0779 48.1630 48.2153 48.3011 48.4226 48.4910 48.5087 48.5414 48.6285 48.6499 48.7097 48.7307 48.7860 48.7970 48.8401 48.9730 48.9936 49.1503 49.2657 49.3256 49.4210 49.5181 50.1912 50.3670 51.9555 52.8652 53.0919 53.2398 53.6683 53.8853 54.3540 55.0294 55.4342 56.1033 67.9743 68.2807 68.5302 69.2526 69.8055 69.9731 70.3037 70.4273 71.6101 73.6084 73.8698 74.3661 74.4905 74.9022 75.2505 75.4601 75.6166 75.9300 687.0148 687.8739 691.7009 692.5897 693.7996 694.8768 695.1948 696.4442 696.9175 -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 -0.913385 0.457829 0.460088 0.458143 0.469081 0.470258 -0.950447 0.448054 -0.908851 0.459780 0.452528 0.463430 -0.903282 0.468625 -0.913378 0.466595 -0.903507 0.470751 -0.949999 0.444771 0.453602 -0.896481 0.466181 0.469420 -0.947098 0.451797 0.455496 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 8.9134 0.5422 0.5399 0.5419 0.5309 0.5297 8.9504 0.5519 8.9089 0.5402 0.5475 0.5366 8.9033 0.5314 8.9134 0.5334 8.9035 0.5292 8.9500 0.5552 0.5464 8.8965 0.5338 0.5306 8.9471 0.5482 0.5445 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 -0.9134 0.4578 0.4601 0.4581 0.4691 0.4703 -0.9504 0.4481 -0.9089 0.4598 0.4525 0.4634 -0.9033 0.4686 -0.9134 0.4666 -0.9035 0.4708 -0.9500 0.4448 0.4536 -0.8965 0.4662 0.4694 -0.9471 0.4518 0.4555 1.6232 0.7748 0.8113 0.7741 0.7653 0.8063 1.5922 0.8279 1.6369 0.7741 0.8207 0.8084 1.6806 0.8071 1.6308 0.8060 1.6834 0.7639 1.5849 0.8292 0.8166 1.6868 0.8056 0.7653 1.5961 0.8155 0.8206 1.6232 0.7748 0.8113 0.7741 0.7653 0.8063 1.5922 0.8279 1.6369 0.7741 0.8207 0.8084 1.6806 0.8071 1.6308 0.8060 1.6834 0.7639 1.5849 0.8292 0.8166 1.6868 0.8056 0.7653 1.5961 0.8155 0.8206 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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