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:1.2447,-.3742,1.6035;1.6899,-.2559,.7187;1.889,-.8183,2.164;-.2755,-1.3016,1.2287;-2.9509,.4029,2.2895;2.0254,-2.1553,-2.9887;.7309,2.2391,2.0942;1.4369,2.6865,1.6135;-1.2855,2.1863,.3336;-.5574,2.2674,.9993;.9596,1.284,2.0195;-1.6438,3.0732,.2257;-2.9563,.2738,1.3363;-2.4088,1.0083,.9854;-1.1075,-1.723,.9378;-1.7978,-1.0454,1.1036;1.8266,-2.3975,-2.0792;.8657,-2.227,-1.9881;.0009,1.0731,-1.876;-.4532,1.5096,-1.1302;-.3778,.1757,-1.9014;-.7746,-1.6242,-1.6919;-1.5208,-2.0483,-2.1264;-.9438,-1.6949,-.7147;2.3078,.0258,-.7817;2.2633,-.8525,-1.2112;1.5498,.5069,-1.1811; 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 605.7573525129 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 3.035e-02 Time for diagonalization 0.013 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 0.023 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:1.2447,-.3742,1.6035;1.6899,-.2559,.7187;1.889,-.8183,2.164;-.2755,-1.3016,1.2287;-2.9509,.4029,2.2895;2.0254,-2.1553,-2.9887;.7309,2.2391,2.0942;1.4369,2.6865,1.6135;-1.2855,2.1863,.3336;-.5574,2.2674,.9993;.9596,1.284,2.0195;-1.6438,3.0732,.2257;-2.9563,.2738,1.3363;-2.4088,1.0083,.9854;-1.1075,-1.723,.9378;-1.7978,-1.0454,1.1036;1.8266,-2.3975,-2.0792;.8657,-2.227,-1.9881;.0009,1.0731,-1.876;-.4532,1.5096,-1.1302;-.3778,.1757,-1.9014;-.7746,-1.6242,-1.6919;-1.5208,-2.0483,-2.1264;-.9438,-1.6949,-.7147;2.3078,.0258,-.7817;2.2633,-.8525,-1.2112;1.5498,.5069,-1.1811; 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 1948 GEPOL Volume 1042.6843 GEPOL Surface-area 829.3679 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.3s -686.59382385 605.75735251 -1292.35117636 -2153.96383898 861.61266262 -0.07195518 -1368.88083422 682.28701037 2.00631232 44.999969794686 44.999969794686 89.999939589371 -45.102660223069 -4.024881519498 -49.127541742567 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 -530.3698 -530.3095 -530.2059 -530.1551 -530.0344 -530.0138 -529.8254 -529.7807 -529.7329 -30.5945 -30.3675 -30.2813 -30.0713 -29.9773 -29.8615 -29.6554 -29.4436 -29.3667 -16.2329 -16.1515 -16.0897 -15.8783 -15.8464 -15.7796 -15.6815 -15.6776 -15.5211 -13.2406 -13.0948 -12.9401 -12.4489 -12.4066 -12.1659 -11.8743 -11.8338 -11.3660 -10.1812 -10.1330 -10.0989 -10.0375 -9.9065 -9.8822 -9.8306 -9.7738 -9.6693 2.8491 3.9443 4.3719 4.7404 5.0674 5.3069 6.0806 6.7299 7.2312 8.0237 8.4301 8.5064 9.1637 9.4145 9.5722 9.7307 9.8283 10.2514 22.2050 22.4845 22.6893 23.2768 23.4819 23.5339 23.8512 24.4535 24.5157 25.1785 25.3649 25.7952 26.0811 26.3224 26.5245 26.8228 26.9487 27.3543 27.6183 27.8315 28.3923 28.6289 28.8831 29.3758 30.3324 30.7141 31.0712 31.3432 31.6295 31.7797 32.1603 32.4267 32.5586 32.8345 33.1711 33.4356 33.5924 34.1584 34.3836 35.6661 36.5268 36.6627 38.9483 39.2935 41.0385 47.3183 47.6650 47.9053 48.1216 48.1280 48.2765 48.2990 48.3579 48.4335 48.5481 48.5757 48.5869 48.6656 48.7276 48.7736 48.8558 48.8964 48.9648 49.0005 49.0482 49.2138 49.3153 49.4109 49.5813 50.2550 50.8808 51.0744 51.6751 52.6416 53.3121 53.7740 53.9912 54.1211 54.9893 55.1467 55.9701 68.0649 68.4106 68.6913 69.3427 69.6533 69.8138 70.0108 71.0808 71.1839 74.0604 74.1063 74.6720 74.6853 75.2570 75.4393 75.5242 75.9899 76.0450 688.2547 688.5549 689.1770 693.3176 694.0030 695.5811 695.6491 696.3873 696.8780 -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 -0.901135 0.470916 0.468858 0.453873 0.457635 0.456825 -0.910596 0.460398 -0.895939 0.471432 0.466870 0.470540 -0.913651 0.462862 -0.950484 0.451569 -0.914137 0.459873 -0.947860 0.452364 0.448980 -0.904434 0.466850 0.469336 -0.945793 0.447305 0.447543 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 8.9011 0.5291 0.5311 0.5461 0.5424 0.5432 8.9106 0.5396 8.8959 0.5286 0.5331 0.5295 8.9137 0.5371 8.9505 0.5484 8.9141 0.5401 8.9479 0.5476 0.5510 8.9044 0.5332 0.5307 8.9458 0.5527 0.5525 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 -0.9011 0.4709 0.4689 0.4539 0.4576 0.4568 -0.9106 0.4604 -0.8959 0.4714 0.4669 0.4705 -0.9137 0.4629 -0.9505 0.4516 -0.9141 0.4599 -0.9479 0.4524 0.4490 -0.9044 0.4668 0.4693 -0.9458 0.4473 0.4475 1.6895 0.8051 0.7649 0.8169 0.7749 0.7757 1.6390 0.7726 1.6954 0.8030 0.8057 0.7633 1.6277 0.8097 1.5936 0.8240 1.6239 0.8126 1.5898 0.8195 0.8207 1.6783 0.7672 0.8067 1.5994 0.8267 0.8282 1.6895 0.8051 0.7649 0.8169 0.7749 0.7757 1.6390 0.7726 1.6954 0.8030 0.8057 0.7633 1.6277 0.8097 1.5936 0.8240 1.6239 0.8126 1.5898 0.8195 0.8207 1.6783 0.7672 0.8067 1.5994 0.8267 0.8282 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.6060 0.7631 0.1291 0.1485 0.1939 0.6874 0.7758 0.7771 0.7729 0.1768 0.6577 0.6233 0.7617 0.1405 0.1291 0.6676 0.1549 0.6697 0.1887 0.6731 0.1455 0.1373 0.6905 0.6975 0.1580 0.1211 0.7647 0.6148 0.6828 0.6715 0 1 0 2 0 3 0 10 1 24 3 14 4 12 5 16 6 7 6 9 6 10 8 9 8 11 8 13 8 19 12 13 12 15 14 15 14 23 16 17 16 25 17 21 18 19 18 20 18 26 20 21 21 22 21 23 24 25 24 26 -0.010465072 -686.524056430568 -0.18655 -0.11425 -0.30080 0.96281 0.16499 1.12780 0.29380 0.23084 0.52464 1.27971 3.25276 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:1.2468,-.3756,1.6032;1.692,-.2578,.7189;1.8907,-.8195,2.1645;-.2754,-1.3009,1.2292;-2.9507,.4055,2.2899;2.0249,-2.1584,-2.9897;.7279,2.2374,2.0963;1.4339,2.6936,1.6262;-1.2855,2.1864,.3322;-.5587,2.2667,.9998;.9622,1.2851,2.0144;-1.644,3.0734,.2261;-2.9569,.2739,1.337;-2.4101,1.0081,.9844;-1.1075,-1.7225,.9384;-1.7973,-1.0441,1.1034;1.8262,-2.3998,-2.0798;.8658,-2.2268,-1.9888;.0009,1.0742,-1.8786;-.4532,1.5101,-1.1324;-.3783,.1767,-1.9031;-.775,-1.6235,-1.692;-1.5214,-2.0486,-2.1251;-.941,-1.6975,-.7145;2.3079,.0253,-.7831;2.2622,-.8534,-1.2117;1.5503,.5067,-1.1827; 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 605.6156243413 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 3.035e-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" 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:1.2468,-.3756,1.6032;1.692,-.2578,.7189;1.8907,-.8195,2.1645;-.2754,-1.3009,1.2292;-2.9507,.4055,2.2899;2.0249,-2.1584,-2.9897;.7279,2.2374,2.0963;1.4339,2.6936,1.6262;-1.2855,2.1864,.3322;-.5587,2.2667,.9998;.9622,1.2851,2.0144;-1.644,3.0734,.2261;-2.9569,.2739,1.337;-2.4101,1.0081,.9844;-1.1075,-1.7225,.9384;-1.7973,-1.0441,1.1034;1.8262,-2.3998,-2.0798;.8658,-2.2268,-1.9888;.0009,1.0742,-1.8786;-.4532,1.5101,-1.1324;-.3783,.1767,-1.9031;-.775,-1.6235,-1.692;-1.5214,-2.0486,-2.1251;-.941,-1.6975,-.7145;2.3079,.0253,-.7831;2.2622,-.8534,-1.2117;1.5503,.5067,-1.1827; 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 1948 GEPOL Volume 1042.7861 GEPOL Surface-area 829.4800 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.3s -686.59378047 605.61562434 -1292.20940482 -2153.68368245 861.47427763 -0.07199541 -1368.88229924 682.28851877 2.00631003 44.999973032800 44.999973032800 89.999946065600 -45.102791009375 -4.024818521212 -49.127609530586 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 -530.3638 -530.3092 -530.2049 -530.1698 -530.0381 -530.0142 -529.8230 -529.7786 -529.7304 -30.5966 -30.3668 -30.2829 -30.0723 -29.9828 -29.8639 -29.6589 -29.4431 -29.3667 -16.2372 -16.1499 -16.0898 -15.8758 -15.8595 -15.7761 -15.6773 -15.6733 -15.5192 -13.2415 -13.0936 -12.9399 -12.4491 -12.4062 -12.1671 -11.8769 -11.8353 -11.3680 -10.1814 -10.1351 -10.1007 -10.0437 -9.9082 -9.8832 -9.8301 -9.7712 -9.6684 2.8494 3.9427 4.3720 4.7419 5.0664 5.3073 6.0772 6.7278 7.2280 8.0221 8.4319 8.5040 9.1626 9.4119 9.5688 9.7280 9.8256 10.2512 22.2201 22.4931 22.6898 23.2736 23.4824 23.5362 23.8511 24.4508 24.5186 25.1854 25.3711 25.7996 26.0846 26.3330 26.5290 26.8274 26.9489 27.3564 27.6218 27.8321 28.3855 28.6318 28.8732 29.3731 30.3329 30.7095 31.0698 31.3426 31.6234 31.7758 32.1557 32.4321 32.5610 32.8313 33.1696 33.4345 33.5830 34.1524 34.3813 35.6617 36.5018 36.6521 38.9443 39.2946 41.0407 47.3149 47.6629 47.8979 48.1204 48.1282 48.2765 48.2971 48.3569 48.4306 48.5461 48.5765 48.5872 48.6649 48.7228 48.7731 48.8559 48.8972 48.9605 49.0036 49.0434 49.2119 49.3098 49.4088 49.5821 50.2637 50.8853 51.0731 51.6777 52.6541 53.3104 53.7805 53.9953 54.1219 54.9936 55.1478 55.9762 68.0756 68.4379 68.7046 69.3481 69.6467 69.8117 70.0042 71.0812 71.1776 74.0656 74.1100 74.6545 74.6789 75.2415 75.4376 75.5182 75.9773 76.0258 688.2589 688.5516 689.1720 693.3131 693.9985 695.5773 695.6439 696.3847 696.8679 -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 -0.901118 0.470955 0.468882 0.453850 0.457656 0.456811 -0.910762 0.460396 -0.895939 0.471474 0.467035 0.470497 -0.913568 0.462819 -0.950468 0.451543 -0.914146 0.459861 -0.947833 0.452319 0.448949 -0.904405 0.466848 0.469294 -0.945714 0.447284 0.447478 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 8.9011 0.5290 0.5311 0.5462 0.5423 0.5432 8.9108 0.5396 8.8959 0.5285 0.5330 0.5295 8.9136 0.5372 8.9505 0.5485 8.9141 0.5401 8.9478 0.5477 0.5511 8.9044 0.5332 0.5307 8.9457 0.5527 0.5525 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 -0.9011 0.4710 0.4689 0.4538 0.4577 0.4568 -0.9108 0.4604 -0.8959 0.4715 0.4670 0.4705 -0.9136 0.4628 -0.9505 0.4515 -0.9141 0.4599 -0.9478 0.4523 0.4489 -0.9044 0.4668 0.4693 -0.9457 0.4473 0.4475 1.6894 0.8051 0.7649 0.8169 0.7749 0.7757 1.6387 0.7726 1.6954 0.8030 0.8056 0.7634 1.6278 0.8097 1.5936 0.8240 1.6238 0.8126 1.5898 0.8195 0.8207 1.6783 0.7672 0.8067 1.5994 0.8267 0.8283 1.6894 0.8051 0.7649 0.8169 0.7749 0.7757 1.6386 0.7726 1.6954 0.8030 0.8056 0.7634 1.6278 0.8097 1.5936 0.8240 1.6238 0.8126 1.5898 0.8195 0.8207 1.6783 0.7672 0.8067 1.5994 0.8267 0.8283 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.6062 0.7631 0.1290 0.1485 0.1937 0.6875 0.7758 0.7771 0.7729 0.1766 0.6576 0.6234 0.7618 0.1404 0.1290 0.6677 0.1549 0.6698 0.1887 0.6731 0.1454 0.1372 0.6906 0.6976 0.1578 0.1210 0.7647 0.6149 0.6829 0.6717 0 1 0 2 0 3 0 10 1 24 3 14 4 12 5 16 6 7 6 9 6 10 8 9 8 11 8 13 8 19 12 13 12 15 14 15 14 23 16 17 16 25 17 21 18 19 18 20 18 26 20 21 21 22 21 23 24 25 24 26 -0.010458491 -686.524064736463 -0.18143 -0.11372 -0.29515 0.97142 0.16517 1.13659 0.30083 0.23211 0.53294 1.28957 3.27782 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:1.2468,-.3756,1.6032;1.692,-.2578,.7189;1.8907,-.8195,2.1645;-.2754,-1.3009,1.2292;-2.9507,.4055,2.2899;2.0249,-2.1584,-2.9897;.7279,2.2374,2.0963;1.4339,2.6936,1.6262;-1.2855,2.1864,.3322;-.5587,2.2667,.9998;.9622,1.2851,2.0144;-1.644,3.0734,.2261;-2.9569,.2739,1.337;-2.4101,1.0081,.9844;-1.1075,-1.7225,.9384;-1.7973,-1.0441,1.1034;1.8262,-2.3998,-2.0798;.8658,-2.2268,-1.9888;.0009,1.0742,-1.8786;-.4532,1.5101,-1.1324;-.3783,.1767,-1.9031;-.775,-1.6235,-1.692;-1.5214,-2.0486,-2.1251;-.941,-1.6975,-.7145;2.3079,.0253,-.7831;2.2622,-.8534,-1.2117;1.5503,.5067,-1.1827; 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 605.6156243413 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 3.035e-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:1.2468,-.3756,1.6032;1.692,-.2578,.7189;1.8907,-.8195,2.1645;-.2754,-1.3009,1.2292;-2.9507,.4055,2.2899;2.0249,-2.1584,-2.9897;.7279,2.2374,2.0963;1.4339,2.6936,1.6262;-1.2855,2.1864,.3322;-.5587,2.2667,.9998;.9622,1.2851,2.0144;-1.644,3.0734,.2261;-2.9569,.2739,1.337;-2.4101,1.0081,.9844;-1.1075,-1.7225,.9384;-1.7973,-1.0441,1.1034;1.8262,-2.3998,-2.0798;.8658,-2.2268,-1.9888;.0009,1.0742,-1.8786;-.4532,1.5101,-1.1324;-.3783,.1767,-1.9031;-.775,-1.6235,-1.692;-1.5214,-2.0486,-2.1251;-.941,-1.6975,-.7145;2.3079,.0253,-.7831;2.2622,-.8534,-1.2117;1.5503,.5067,-1.1827; 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 1948 GEPOL Volume 1042.7861 GEPOL Surface-area 829.4800 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.3s) Overall time for CPCM initialization 0.3s -686.59377037 605.61562434 -1292.20939471 -2153.68381928 861.47442457 -0.07198709 -1368.88226018 682.28848981 2.00631006 44.999973007635 44.999973007635 89.999946015269 -45.102890582118 -4.024821780951 -49.127712363069 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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48.3571 48.4309 48.5465 48.5762 48.5868 48.6650 48.7258 48.7729 48.8569 48.8965 48.9608 49.0027 49.0452 49.2114 49.3121 49.4086 49.5814 50.2652 50.8851 51.0730 51.6777 52.6541 53.3108 53.7816 53.9952 54.1222 54.9923 55.1478 55.9755 68.0771 68.4399 68.7069 69.3482 69.6464 69.8109 70.0036 71.0805 71.1768 74.0661 74.1120 74.6540 74.6806 75.2410 75.4372 75.5185 75.9772 76.0258 688.2624 688.5521 689.1729 693.3107 694.0046 695.5798 695.6450 696.3819 696.8662 -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 -0.901078 0.470974 0.468880 0.453840 0.457642 0.456813 -0.910594 0.460405 -0.895973 0.471470 0.466867 0.470501 -0.913525 0.462806 -0.950476 0.451529 -0.914135 0.459837 -0.947809 0.452313 0.448938 -0.904385 0.466840 0.469297 -0.945678 0.447248 0.447452 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 8.9011 0.5290 0.5311 0.5462 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