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:.4883,-.1478,1.6603;.0903,.6438,1.2423;.5115,-.8162,.9412;-1.0603,-.7683,2.4189;1.1072,-.3112,-3.2393;2.2809,.3089,1.2962;.5862,-1.9743,-.4248;.6889,-1.3607,-1.184;-.5895,2.0017,.2762;-1.1765,1.5188,-.3551;1.4109,-2.4679,-.3747;-1.1317,2.6923,.6734;.6925,-.1172,-2.3924;1.1847,.6488,-2.0105;-1.9381,-1.1364,2.6428;-2.4777,-.3593,2.841;3.1442,.5665,.9242;3.4611,1.2617,1.522;-1.9665,.5146,-1.4995;-2.172,-.2861,-.975;-1.1603,.2792,-1.9871;-2.3718,-1.8247,-.026;-2.3138,-1.5704,.9195;-1.482,-2.145,-.2241;1.8613,1.9751,-1.1314;1.0385,2.1924,-.6588;2.3962,1.5087,-.458; 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 611.2065609800 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 3.309e-02 Time for diagonalization 0.011 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.022 sec Total time needed 0.034 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:.4883,-.1478,1.6603;.0903,.6438,1.2423;.5115,-.8162,.9412;-1.0603,-.7683,2.4189;1.1072,-.3112,-3.2393;2.2809,.3089,1.2962;.5862,-1.9743,-.4248;.6889,-1.3607,-1.184;-.5895,2.0017,.2762;-1.1765,1.5188,-.3551;1.4109,-2.4679,-.3747;-1.1317,2.6923,.6734;.6925,-.1172,-2.3924;1.1847,.6488,-2.0105;-1.9381,-1.1364,2.6428;-2.4777,-.3593,2.841;3.1442,.5665,.9242;3.4611,1.2617,1.522;-1.9665,.5146,-1.4995;-2.172,-.2861,-.975;-1.1603,.2792,-1.9871;-2.3718,-1.8247,-.026;-2.3138,-1.5704,.9195;-1.482,-2.145,-.2241;1.8613,1.9751,-1.1314;1.0385,2.1924,-.6588;2.3962,1.5087,-.458; 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 1960 GEPOL Volume 1047.8373 GEPOL Surface-area 826.2642 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.3s) Overall time for CPCM initialization 0.3s -686.59349304 611.20656098 -1297.80005402 -2164.08283362 866.28277960 -0.07213337 -1368.81885012 682.22535709 2.00640278 44.999880312554 44.999880312554 89.999760625108 -45.090404713229 -4.020921151390 -49.111325864619 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 -530.3107 -530.2583 -530.2243 -530.1433 -530.0933 -530.0862 -529.9210 -529.9158 -529.9025 -30.5698 -30.2759 -30.2139 -30.1584 -30.0323 -29.8926 -29.7075 -29.5565 -29.4921 -16.3042 -16.1570 -16.0101 -15.8984 -15.8714 -15.7268 -15.6680 -15.6129 -15.5635 -13.2867 -13.2042 -12.5253 -12.4679 -12.3313 -12.2797 -12.0315 -11.8567 -11.4399 -10.2086 -10.1779 -10.1403 -10.0166 -9.9755 -9.9071 -9.8783 -9.8596 -9.8053 2.6654 4.2038 4.2326 4.4052 5.0221 5.7000 6.3397 6.5732 6.9433 7.9580 8.3892 8.4926 8.6457 9.1335 9.3811 9.4221 9.6020 9.7011 22.0450 22.6140 22.7255 23.2023 23.6372 23.7558 24.1921 24.8279 24.8501 25.1099 25.4712 25.7158 26.1571 26.2726 26.5892 27.0922 27.3196 27.5003 27.9101 28.0012 28.2047 28.6071 28.8199 29.1764 29.7695 30.1043 30.5386 31.1543 31.2683 31.4762 32.1764 32.4735 32.7270 32.8883 33.2873 33.8530 34.2308 34.9060 35.2669 36.1239 37.4222 37.6780 38.6480 39.3188 39.8820 46.5929 47.4687 48.0042 48.2104 48.2602 48.3051 48.4014 48.4301 48.4893 48.5713 48.5944 48.6206 48.7127 48.7398 48.8163 48.8428 48.9329 48.9767 49.0324 49.1484 49.2879 49.3692 49.4123 49.9843 50.6626 50.9586 51.5213 51.6878 53.0372 53.4930 53.9516 54.0719 54.5812 55.0630 55.4915 55.7658 67.5109 67.9280 68.1533 68.7794 69.0182 69.5252 69.8092 70.1352 71.2723 73.2914 73.5538 73.9124 74.0900 74.2140 74.7855 74.8222 75.1786 75.4614 687.4712 688.1290 690.6107 691.7436 694.0603 694.5295 695.4053 695.6255 696.4456 -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 -0.930064 0.458463 0.459528 0.456196 0.470319 0.452827 -0.903449 0.469160 -0.900886 0.465279 0.466359 0.468623 -0.899649 0.465420 -0.909293 0.458533 -0.905551 0.459993 -0.936161 0.449474 0.452640 -0.928876 0.448705 0.448415 -0.936984 0.452555 0.448425 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 8.9301 0.5415 0.5405 0.5438 0.5297 0.5472 8.9034 0.5308 8.9009 0.5347 0.5336 0.5314 8.8996 0.5346 8.9093 0.5415 8.9056 0.5400 8.9362 0.5505 0.5474 8.9289 0.5513 0.5516 8.9370 0.5474 0.5516 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 -0.9301 0.4585 0.4595 0.4562 0.4703 0.4528 -0.9034 0.4692 -0.9009 0.4653 0.4664 0.4686 -0.8996 0.4654 -0.9093 0.4585 -0.9056 0.4600 -0.9362 0.4495 0.4526 -0.9289 0.4487 0.4484 -0.9370 0.4526 0.4484 1.6531 0.8148 0.8123 0.8159 0.7643 0.8182 1.6662 0.8028 1.6796 0.8096 0.7676 0.7660 1.6808 0.8101 1.6293 0.7745 1.6315 0.7733 1.6072 0.8264 0.8120 1.6088 0.8263 0.8086 1.6074 0.8146 0.8255 1.6531 0.8148 0.8123 0.8159 0.7643 0.8182 1.6662 0.8028 1.6796 0.8096 0.7676 0.7660 1.6808 0.8101 1.6293 0.7745 1.6315 0.7733 1.6072 0.8264 0.8120 1.6088 0.8263 0.8086 1.6074 0.8146 0.8255 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.6725 0.6642 0.1348 0.1269 0.1357 0.1442 0.6787 0.7620 0.6874 0.6508 0.7654 0.1471 0.6320 0.7632 0.1112 0.1748 0.6335 0.1016 0.1744 0.7760 0.1455 0.7749 0.1417 0.6779 0.7106 0.1496 0.6823 0.7361 0.7031 0.6849 0 1 0 2 0 3 0 5 1 8 2 6 3 14 4 12 5 16 6 7 6 10 7 12 8 9 8 11 8 25 9 18 12 13 12 20 13 24 14 15 14 22 16 17 16 26 18 19 18 20 19 21 21 22 21 23 24 25 24 26 -0.010925133 -686.522935388615 1.15075 0.16050 1.31125 1.04425 0.01278 1.05703 0.27379 -0.03552 0.23827 1.70102 4.32365 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:.4915,-.1485,1.6602;.0928,.6419,1.24;.5175,-.8178,.9418;-1.057,-.7691,2.4189;1.1089,-.3116,-3.2381;2.2832,.3055,1.2978;.5838,-1.9739,-.4233;.6897,-1.3586,-1.1821;-.589,2.0002,.2796;-1.175,1.5169,-.3525;1.4036,-2.4756,-.3783;-1.133,2.6845,.6819;.6923,-.1178,-2.3927;1.1855,.6464,-2.0081;-1.9398,-1.1285,2.6382;-2.4734,-.3499,2.8268;3.1427,.5771,.9247;3.4522,1.2664,1.5219;-1.9648,.5166,-1.4954;-2.1713,-.2842,-.97;-1.1605,.278,-1.9854;-2.3722,-1.8237,-.0276;-2.3151,-1.5758,.9181;-1.4829,-2.1463,-.2261;1.8586,1.9733,-1.1342;1.0386,2.1932,-.6575;2.3956,1.5083,-.4615; 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 611.5277015252 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 3.298e-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 0.017 sec Total time needed 0.028 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:.4915,-.1485,1.6602;.0928,.6419,1.24;.5175,-.8178,.9418;-1.057,-.7691,2.4189;1.1089,-.3116,-3.2381;2.2832,.3055,1.2978;.5838,-1.9739,-.4233;.6897,-1.3586,-1.1821;-.589,2.0002,.2796;-1.175,1.5169,-.3525;1.4036,-2.4756,-.3783;-1.133,2.6845,.6819;.6923,-.1178,-2.3927;1.1855,.6464,-2.0081;-1.9398,-1.1285,2.6382;-2.4734,-.3499,2.8268;3.1427,.5771,.9247;3.4522,1.2664,1.5219;-1.9648,.5166,-1.4954;-2.1713,-.2842,-.97;-1.1605,.278,-1.9854;-2.3722,-1.8237,-.0276;-2.3151,-1.5758,.9181;-1.4829,-2.1463,-.2261;1.8586,1.9733,-1.1342;1.0386,2.1932,-.6575;2.3956,1.5083,-.4615; 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 1956 GEPOL Volume 1047.0421 GEPOL Surface-area 825.3400 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.3s) Overall time for CPCM initialization 0.4s -686.59372552 611.52770153 -1298.12142705 -2164.70748428 866.58605723 -0.07175595 -1368.83618061 682.24245509 2.00637789 44.999878140973 44.999878140973 89.999756281946 -45.093004597872 -4.021301241868 -49.114305839741 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 -530.3069 -530.2492 -530.2276 -530.1193 -530.0835 -530.0742 -529.9243 -529.9133 -529.9032 -30.5737 -30.2801 -30.2193 -30.1775 -30.0392 -29.9025 -29.7072 -29.5629 -29.4931 -16.3068 -16.1623 -16.0085 -15.9274 -15.8764 -15.7331 -15.6756 -15.6152 -15.5710 -13.2908 -13.2089 -12.5284 -12.4755 -12.3341 -12.2778 -12.0317 -11.8577 -11.4379 -10.2075 -10.1756 -10.1409 -10.0210 -9.9773 -9.9081 -9.8765 -9.8552 -9.8036 2.6727 4.2164 4.2509 4.4338 5.0428 5.7111 6.3704 6.5854 6.9453 7.9628 8.4013 8.5037 8.6398 9.1374 9.3877 9.4359 9.6109 9.7128 22.0460 22.6172 22.7164 23.2061 23.6394 23.7585 24.1938 24.8212 24.8440 25.1133 25.4511 25.7125 26.1898 26.3123 26.5952 27.0955 27.3071 27.5089 27.9011 28.0134 28.2142 28.6207 28.8368 29.1884 29.7650 30.1057 30.5387 31.1806 31.2886 31.4911 32.1879 32.4984 32.7393 32.9061 33.3119 33.8727 34.2591 34.9254 35.2974 36.1445 37.4020 37.6790 38.6418 39.3210 39.8760 46.5976 47.4693 48.0050 48.2044 48.2603 48.2988 48.3997 48.4282 48.4909 48.5666 48.5879 48.6136 48.7101 48.7359 48.8086 48.8340 48.9307 48.9759 49.0303 49.1450 49.2741 49.3578 49.4038 49.9821 50.6639 50.9561 51.5285 51.7023 53.0319 53.4915 53.9506 54.0723 54.5695 55.0541 55.4681 55.7701 67.5587 67.9627 68.2102 68.8275 69.0294 69.5485 69.8616 70.1765 71.3167 73.3940 73.6049 73.9448 74.1221 74.2358 74.8039 74.8662 75.1717 75.4954 687.4882 688.1540 690.6126 691.7455 694.0689 694.5515 695.4227 695.6417 696.4624 -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 -0.930473 0.458339 0.459689 0.456076 0.470212 0.452752 -0.903341 0.469170 -0.901126 0.465414 0.466409 0.468481 -0.899933 0.465596 -0.909203 0.458414 -0.905371 0.459876 -0.936246 0.449652 0.452663 -0.928777 0.448871 0.448410 -0.936956 0.452537 0.448864 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 8.9305 0.5417 0.5403 0.5439 0.5298 0.5472 8.9033 0.5308 8.9011 0.5346 0.5336 0.5315 8.8999 0.5344 8.9092 0.5416 8.9054 0.5401 8.9362 0.5503 0.5473 8.9288 0.5511 0.5516 8.9370 0.5475 0.5511 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 -0.9305 0.4583 0.4597 0.4561 0.4702 0.4528 -0.9033 0.4692 -0.9011 0.4654 0.4664 0.4685 -0.8999 0.4656 -0.9092 0.4584 -0.9054 0.4599 -0.9362 0.4497 0.4527 -0.9288 0.4489 0.4484 -0.9370 0.4525 0.4489 1.6528 0.8150 0.8122 0.8161 0.7644 0.8183 1.6667 0.8028 1.6792 0.8095 0.7675 0.7661 1.6805 0.8099 1.6294 0.7745 1.6319 0.7732 1.6073 0.8262 0.8119 1.6092 0.8262 0.8087 1.6078 0.8145 0.8251 1.6528 0.8150 0.8122 0.8161 0.7644 0.8183 1.6667 0.8028 1.6792 0.8095 0.7675 0.7661 1.6805 0.8099 1.6294 0.7745 1.6319 0.7732 1.6073 0.8262 0.8119 1.6092 0.8262 0.8087 1.6078 0.8145 0.8251 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.6721 0.6638 0.1347 0.1272 0.1363 0.1446 0.6790 0.7620 0.6874 0.6504 0.7653 0.1474 0.6313 0.7633 0.1109 0.1754 0.6328 0.1014 0.1750 0.7760 0.1453 0.7749 0.1418 0.6772 0.7106 0.1501 0.6824 0.7359 0.7034 0.6843 0 1 0 2 0 3 0 5 1 8 2 6 3 14 4 12 5 16 6 7 6 10 7 12 8 9 8 11 8 25 9 18 12 13 12 20 13 24 14 15 14 22 16 17 16 26 18 19 18 20 19 21 21 22 21 23 24 25 24 26 -0.010934711 -686.523114846468 1.15954 0.16025 1.31979 1.00110 0.01395 1.01506 0.27375 -0.03596 0.23779 1.68188 4.27500 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:.4977,-.1525,1.6598;.0984,.6384,1.2405;.5207,-.8216,.9411;-1.0548,-.7658,2.4142;1.1118,-.3129,-3.2357;2.2811,.3119,1.2981;.5809,-1.9743,-.4221;.6877,-1.36,-1.1822;-.5874,1.996,.2857;-1.1727,1.513,-.3476;1.3951,-2.4856,-.3839;-1.1336,2.6738,.695;.6933,-.1199,-2.3913;1.1827,.6474,-2.0068;-1.9398,-1.1195,2.6336;-2.4718,-.3388,2.8102;3.1408,.5853,.9266;3.4466,1.2759,1.5199;-1.9629,.5173,-1.4887;-2.17,-.2858,-.9659;-1.1601,.2781,-1.9813;-2.3731,-1.8259,-.0297;-2.3144,-1.572,.9136;-1.4829,-2.1466,-.2289;1.8571,1.97,-1.1364;1.0378,2.1923,-.6595;2.3942,1.5087,-.461; 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 611.9176571419 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 3.282e-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 0.016 sec Total time needed 0.025 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:.4977,-.1525,1.6598;.0984,.6384,1.2405;.5207,-.8216,.9411;-1.0548,-.7658,2.4142;1.1118,-.3129,-3.2357;2.2811,.3119,1.2981;.5809,-1.9743,-.4221;.6877,-1.36,-1.1822;-.5874,1.996,.2857;-1.1727,1.513,-.3476;1.3951,-2.4856,-.3839;-1.1336,2.6738,.695;.6933,-.1199,-2.3913;1.1827,.6474,-2.0068;-1.9398,-1.1195,2.6336;-2.4718,-.3388,2.8102;3.1408,.5853,.9266;3.4466,1.2759,1.5199;-1.9629,.5173,-1.4887;-2.17,-.2858,-.9659;-1.1601,.2781,-1.9813;-2.3731,-1.8259,-.0297;-2.3144,-1.572,.9136;-1.4829,-2.1466,-.2289;1.8571,1.97,-1.1364;1.0378,2.1923,-.6595;2.3942,1.5087,-.461; 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 1957 GEPOL Volume 1046.3511 GEPOL Surface-area 824.4258 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.3s) Overall time for CPCM initialization 0.4s -686.59390295 611.91765714 -1298.51156009 -2165.47506290 866.96350281 -0.07178548 -1368.85416768 682.26026474 2.00635188 44.999877474334 44.999877474334 89.999754948668 -45.094935575510 -4.021637705147 -49.116573280657 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 -530.3024 -530.2478 -530.2269 -530.1367 -530.0856 -530.0804 -529.9246 -529.9203 -529.9076 -30.5771 -30.2822 -30.2234 -30.1938 -30.0436 -29.9105 -29.7065 -29.5666 -29.4931 -16.3078 -16.1647 -16.0075 -15.9506 -15.8791 -15.7411 -15.6782 -15.6138 -15.5797 -13.2964 -13.2128 -12.5324 -12.4793 -12.3378 -12.2805 -12.0364 -11.8618 -11.4375 -10.2060 -10.1758 -10.1400 -10.0236 -9.9844 -9.9087 -9.8775 -9.8574 -9.8079 2.6763 4.2168 4.2576 4.4488 5.0544 5.7162 6.3836 6.5919 6.9495 7.9659 8.4233 8.5157 8.6392 9.1440 9.3955 9.4507 9.6251 9.7256 22.0362 22.6169 22.7115 23.1933 23.6405 23.7603 24.1938 24.8137 24.8389 25.1140 25.4501 25.7116 26.1849 26.3220 26.5906 27.1036 27.3027 27.5096 27.8978 28.0190 28.2058 28.6372 28.8392 29.1826 29.7561 30.1189 30.5391 31.2004 31.3060 31.5107 32.2106 32.5128 32.7443 32.9150 33.3298 33.8981 34.2829 34.9465 35.3322 36.1698 37.4081 37.6820 38.6422 39.3267 39.8817 46.6173 47.4732 48.0067 48.2010 48.2594 48.2946 48.3973 48.4278 48.4909 48.5617 48.5836 48.6157 48.7116 48.7353 48.8027 48.8303 48.9248 48.9723 49.0214 49.1468 49.2758 49.3561 49.4048 49.9807 50.6583 50.9263 51.5320 51.6962 53.0349 53.4858 53.9583 54.0635 54.5576 55.0453 55.4557 55.7529 67.6093 68.0023 68.2471 68.8602 69.0315 69.5502 69.8915 70.1981 71.3638 73.4692 73.6380 73.9781 74.1251 74.2807 74.8219 74.9007 75.1869 75.5255 687.5016 688.1637 690.6235 691.7659 694.0811 694.5812 695.4521 695.6699 696.4895 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 -0.930711 0.458384 0.459888 0.456159 0.470117 0.453186 -0.903155 0.469310 -0.901601 0.465595 0.466464 0.468415 -0.900385 0.465783 -0.909709 0.458564 -0.906407 0.460113 -0.935998 0.449705 0.452621 -0.928818 0.448948 0.448490 -0.936707 0.452590 0.449158 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 8.9307 0.5416 0.5401 0.5438 0.5299 0.5468 8.9032 0.5307 8.9016 0.5344 0.5335 0.5316 8.9004 0.5342 8.9097 0.5414 8.9064 0.5399 8.9360 0.5503 0.5474 8.9288 0.5511 0.5515 8.9367 0.5474 0.5508 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 -0.9307 0.4584 0.4599 0.4562 0.4701 0.4532 -0.9032 0.4693 -0.9016 0.4656 0.4665 0.4684 -0.9004 0.4658 -0.9097 0.4586 -0.9064 0.4601 -0.9360 0.4497 0.4526 -0.9288 0.4489 0.4485 -0.9367 0.4526 0.4492 1.6529 0.8150 0.8120 0.8162 0.7645 0.8181 1.6674 0.8026 1.6786 0.8093 0.7674 0.7662 1.6799 0.8097 1.6288 0.7743 1.6309 0.7729 1.6078 0.8262 0.8118 1.6093 0.8262 0.8089 1.6084 0.8143 0.8248 1.6529 0.8150 0.8120 0.8162 0.7645 0.8181 1.6674 0.8026 1.6786 0.8093 0.7674 0.7662 1.6799 0.8097 1.6288 0.7743 1.6309 0.7729 1.6078 0.8262 0.8118 1.6093 0.8262 0.8089 1.6084 0.8143 0.8248 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.6714 0.6632 0.1350 0.1282 0.1368 0.1451 0.6787 0.7621 0.6862 0.6498 0.7653 0.1478 0.6304 0.7634 0.1104 0.1761 0.6318 0.1012 0.1758 0.7758 0.1451 0.7746 0.1422 0.6766 0.7108 0.1507 0.6825 0.7354 0.7037 0.6838 0 1 0 2 0 3 0 5 1 8 2 6 3 14 4 12 5 16 6 7 6 10 7 12 8 9 8 11 8 25 9 18 12 13 12 20 13 24 14 15 14 22 16 17 16 26 18 19 18 20 19 21 21 22 21 23 24 25 24 26 -0.010950350 -686.523166121119 1.15069 0.15944 1.31013 0.99683 0.01379 1.01061 0.25369 -0.03770 0.21599 1.66866 4.24140 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:.5069,-.1583,1.6585;.1054,.6323,1.24;.5285,-.8279,.9397;-1.0519,-.758,2.4068;1.1135,-.3155,-3.2325;2.2792,.318,1.2987;.5738,-1.9773,-.4234;.6838,-1.3619,-1.1827;-.5853,1.989,.2953;-1.1714,1.5056,-.3377;1.3834,-2.4961,-.3891;-1.1329,2.6612,.7117;.6936,-.1217,-2.3889;1.1862,.643,-2.0017;-1.9395,-1.1056,2.6245;-2.4696,-.3218,2.7912;3.1369,.5991,.9276;3.4389,1.291,1.5204;-1.9605,.5193,-1.4804;-2.169,-.2855,-.96;-1.1591,.279,-1.9749;-2.3725,-1.8261,-.0356;-2.3156,-1.5748,.9082;-1.4826,-2.1488,-.2334;1.8536,1.968,-1.1401;1.036,2.1914,-.661;2.3925,1.5091,-.4639; 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 612.4997860295 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 3.265e-02 Time for diagonalization 0.014 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.016 sec Total time needed 0.031 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:.5069,-.1583,1.6585;.1054,.6323,1.24;.5285,-.8279,.9397;-1.0519,-.758,2.4068;1.1135,-.3155,-3.2325;2.2792,.318,1.2987;.5738,-1.9773,-.4234;.6838,-1.3619,-1.1827;-.5853,1.989,.2953;-1.1714,1.5056,-.3377;1.3834,-2.4961,-.3891;-1.1329,2.6612,.7117;.6936,-.1217,-2.3889;1.1862,.643,-2.0017;-1.9395,-1.1056,2.6245;-2.4696,-.3218,2.7912;3.1369,.5991,.9276;3.4389,1.291,1.5204;-1.9605,.5193,-1.4804;-2.169,-.2855,-.96;-1.1591,.279,-1.9749;-2.3725,-1.8261,-.0356;-2.3156,-1.5748,.9082;-1.4826,-2.1488,-.2334;1.8536,1.968,-1.1401;1.036,2.1914,-.661;2.3925,1.5091,-.4639; 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 1955 GEPOL Volume 1045.6403 GEPOL Surface-area 823.2392 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.4s) Overall time for CPCM initialization 0.5s -686.59418690 612.49978603 -1299.09397293 -2166.63204690 867.53807398 -0.07171504 -1368.85379537 682.25960848 2.00635327 44.999881332467 44.999881332467 89.999762664933 -45.095183294168 -4.021999210601 -49.117182504770 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 -530.2963 -530.2407 -530.2318 -530.1211 -530.0796 -530.0775 -529.9253 -529.9193 -529.9106 -30.5790 -30.2803 -30.2227 -30.1920 -30.0427 -29.9101 -29.7046 -29.5623 -29.4892 -16.3066 -16.1661 -16.0056 -15.9558 -15.8746 -15.7433 -15.6780 -15.6120 -15.5843 -13.3007 -13.2184 -12.5304 -12.4857 -12.3365 -12.2761 -12.0362 -11.8595 -11.4356 -10.2031 -10.1724 -10.1377 -10.0205 -9.9799 -9.9086 -9.8774 -9.8557 -9.8050 2.6818 4.2154 4.2668 4.4612 5.0656 5.7260 6.3934 6.5991 6.9583 7.9692 8.4469 8.5309 8.6458 9.1526 9.4068 9.4709 9.6452 9.7445 22.0227 22.6076 22.7046 23.1806 23.6472 23.7605 24.1964 24.8020 24.8273 25.1202 25.4379 25.7105 26.1644 26.3210 26.5810 27.1056 27.2960 27.5151 27.8943 28.0292 28.2103 28.6593 28.8539 29.1942 29.7616 30.1321 30.5397 31.2235 31.3232 31.5427 32.2418 32.5344 32.7577 32.9370 33.3549 33.9262 34.3164 34.9591 35.3508 36.1975 37.4038 37.7179 38.6389 39.3386 39.8950 46.6364 47.4795 48.0125 48.2133 48.2653 48.2968 48.4012 48.4292 48.4925 48.5597 48.5818 48.6185 48.7137 48.7296 48.8023 48.8261 48.9300 48.9786 49.0184 49.1447 49.2729 49.3498 49.4058 49.9764 50.6658 50.9052 51.5421 51.7012 53.0315 53.4822 53.9543 54.0626 54.5370 55.0315 55.4339 55.7438 67.6336 68.0339 68.2722 68.8980 69.0536 69.5633 69.9215 70.2341 71.3972 73.5230 73.6748 74.0005 74.1600 74.3028 74.8558 74.9492 75.2050 75.5600 687.5234 688.1814 690.6473 691.8125 694.0981 694.6194 695.4880 695.7110 696.5304 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 -0.931130 0.458577 0.460018 0.456048 0.469982 0.453396 -0.903006 0.469497 -0.901977 0.465792 0.466599 0.468291 -0.900818 0.465999 -0.909762 0.458515 -0.906667 0.460061 -0.936186 0.449971 0.452570 -0.928885 0.449009 0.448670 -0.936587 0.452475 0.449548 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 8.9311 0.5414 0.5400 0.5440 0.5300 0.5466 8.9030 0.5305 8.9020 0.5342 0.5334 0.5317 8.9008 0.5340 8.9098 0.5415 8.9067 0.5399 8.9362 0.5500 0.5474 8.9289 0.5510 0.5513 8.9366 0.5475 0.5505 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 -0.9311 0.4586 0.4600 0.4560 0.4700 0.4534 -0.9030 0.4695 -0.9020 0.4658 0.4666 0.4683 -0.9008 0.4660 -0.9098 0.4585 -0.9067 0.4601 -0.9362 0.4500 0.4526 -0.9289 0.4490 0.4487 -0.9366 0.4525 0.4495 1.6528 0.8148 0.8120 0.8164 0.7646 0.8181 1.6683 0.8024 1.6781 0.8091 0.7673 0.7663 1.6793 0.8095 1.6286 0.7744 1.6309 0.7730 1.6078 0.8260 0.8119 1.6098 0.8261 0.8091 1.6090 0.8143 0.8245 1.6528 0.8148 0.8120 0.8164 0.7646 0.8181 1.6683 0.8024 1.6781 0.8091 0.7673 0.7663 1.6793 0.8095 1.6286 0.7744 1.6309 0.7730 1.6078 0.8260 0.8119 1.6098 0.8261 0.8091 1.6090 0.8143 0.8245 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.6701 0.6628 0.1353 0.1294 0.1378 0.1456 0.6785 0.7622 0.6850 0.6490 0.7651 0.1483 0.6292 0.7635 0.1099 0.1770 0.6306 0.1011 0.1767 0.7758 0.1449 0.7746 0.1430 0.6753 0.7109 0.1518 0.6826 0.7344 0.7042 0.6826 0 1 0 2 0 3 0 5 1 8 2 6 3 14 4 12 5 16 6 7 6 10 7 12 8 9 8 11 8 25 9 18 12 13 12 20 13 24 14 15 14 22 16 17 16 26 18 19 18 20 19 21 21 22 21 23 24 25 24 26 -0.010972153 -686.523219746065 1.14964 0.15948 1.30912 0.97190 0.01175 0.98365 0.25375 -0.03811 0.21564 1.65162 4.19809 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:.5282,-.1722,1.6554;.123,.6184,1.2391;.545,-.8427,.9362;-1.0449,-.7446,2.3898;1.118,-.323,-3.2246;2.2749,.3338,1.3004;.5578,-1.9859,-.4262;.6739,-1.369,-1.1841;-.5802,1.9713,.3199;-1.1671,1.4905,-.3163;1.3566,-2.5224,-.4017;-1.1309,2.6311,.7524;.6962,-.1293,-2.3819;1.1835,.6413,-1.9963;-1.9411,-1.0734,2.6033;-2.4626,-.2781,2.7461;3.1296,.6291,.931;3.4213,1.3287,1.5217;-1.9553,.5212,-1.4597;-2.1668,-.2902,-.949;-1.1573,.2816,-1.9597;-2.3725,-1.8327,-.048;-2.3146,-1.5692,.8924;-1.4801,-2.1501,-.2452;1.8469,1.9622,-1.1466;1.0323,2.1897,-.6647;2.3887,1.5107,-.4665; 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 613.7132315459 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 3.225e-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:.5282,-.1722,1.6554;.123,.6184,1.2391;.545,-.8427,.9362;-1.0449,-.7446,2.3898;1.118,-.323,-3.2246;2.2749,.3338,1.3004;.5578,-1.9859,-.4262;.6739,-1.369,-1.1841;-.5802,1.9713,.3199;-1.1671,1.4905,-.3163;1.3566,-2.5224,-.4017;-1.1309,2.6311,.7524;.6962,-.1293,-2.3819;1.1835,.6413,-1.9963;-1.9411,-1.0734,2.6033;-2.4626,-.2781,2.7461;3.1296,.6291,.931;3.4213,1.3287,1.5217;-1.9553,.5212,-1.4597;-2.1668,-.2902,-.949;-1.1573,.2816,-1.9597;-2.3725,-1.8327,-.048;-2.3146,-1.5692,.8924;-1.4801,-2.1501,-.2452;1.8469,1.9622,-1.1466;1.0323,2.1897,-.6647;2.3887,1.5107,-.4665; 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 1952 GEPOL Volume 1044.4708 GEPOL Surface-area 820.9302 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.3s -686.59477444 613.71323155 -1300.30800598 -2169.04188336 868.73387737 -0.07182508 -1368.85142057 682.25664613 2.00635850 44.999893202446 44.999893202446 89.999786404892 -45.094847965625 -4.022672413966 -49.117520379591 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 -530.2898 -530.2404 -530.2375 -530.1159 -530.0808 -530.0788 -529.9306 -529.9208 -529.9195 -30.5838 -30.2766 -30.2202 -30.1885 -30.0392 -29.9077 -29.7003 -29.5513 -29.4814 -16.3060 -16.1696 -16.0076 -15.9594 -15.8657 -15.7466 -15.6710 -15.6065 -15.5941 -13.3134 -13.2310 -12.5295 -12.4934 -12.3376 -12.2692 -12.0391 -11.8572 -11.4331 -10.1994 -10.1696 -10.1330 -10.0152 -9.9737 -9.9077 -9.8768 -9.8535 -9.8049 2.6877 4.2015 4.2783 4.4762 5.0855 5.7394 6.4000 6.6066 6.9806 7.9756 8.4892 8.5640 8.6487 9.1740 9.4259 9.5069 9.6906 9.7829 21.9879 22.5853 22.6977 23.1405 23.6538 23.7620 24.1924 24.7703 24.8119 25.1265 25.4252 25.7055 26.0987 26.2970 26.5526 27.1248 27.2724 27.5196 27.8833 28.0492 28.2149 28.7101 28.8755 29.1985 29.7509 30.1582 30.5395 31.2582 31.3560 31.6131 32.3167 32.5643 32.7718 32.9664 33.3884 33.9960 34.3748 34.9867 35.3994 36.2662 37.4335 37.7684 38.6397 39.3665 39.9095 46.6779 47.4968 48.0223 48.2296 48.2781 48.3006 48.4024 48.4290 48.4924 48.5510 48.5789 48.6314 48.7176 48.7244 48.8011 48.8233 48.9394 48.9875 49.0077 49.1466 49.2832 49.3418 49.4163 49.9741 50.6603 50.8579 51.5365 51.7143 53.0312 53.4742 53.9568 54.0540 54.5032 54.9892 55.3926 55.7096 67.6827 68.0997 68.2602 68.9608 69.0885 69.5687 69.9631 70.2877 71.4821 73.5917 73.7159 74.0422 74.1990 74.3995 74.9033 75.0320 75.2894 75.6440 687.5584 688.2081 690.6949 691.8909 694.1420 694.7130 695.5722 695.7801 696.6171 -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 -0.932297 0.459243 0.460217 0.455983 0.469772 0.454250 -0.902784 0.470154 -0.903001 0.466332 0.466973 0.468144 -0.902008 0.466577 -0.909909 0.458473 -0.907836 0.460047 -0.936194 0.450300 0.452428 -0.929437 0.448997 0.449079 -0.936176 0.452267 0.450404 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 8.9323 0.5408 0.5398 0.5440 0.5302 0.5458 8.9028 0.5298 8.9030 0.5337 0.5330 0.5319 8.9020 0.5334 8.9099 0.5415 8.9078 0.5400 8.9362 0.5497 0.5476 8.9294 0.5510 0.5509 8.9362 0.5477 0.5496 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 -0.9323 0.4592 0.4602 0.4560 0.4698 0.4542 -0.9028 0.4702 -0.9030 0.4663 0.4670 0.4681 -0.9020 0.4666 -0.9099 0.4585 -0.9078 0.4600 -0.9362 0.4503 0.4524 -0.9294 0.4490 0.4491 -0.9362 0.4523 0.4504 1.6525 0.8144 0.8119 0.8167 0.7648 0.8177 1.6704 0.8018 1.6769 0.8085 0.7670 0.7664 1.6778 0.8089 1.6283 0.7745 1.6302 0.7731 1.6082 0.8260 0.8118 1.6103 0.8260 0.8097 1.6103 0.8141 0.8239 1.6525 0.8144 0.8119 0.8167 0.7648 0.8177 1.6704 0.8018 1.6769 0.8085 0.7670 0.7664 1.6778 0.8089 1.6283 0.7745 1.6302 0.7731 1.6082 0.8260 0.8118 1.6103 0.8260 0.8097 1.6103 0.8141 0.8239 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.6665 0.6619 0.1357 0.1323 0.1403 0.1466 0.6781 0.7623 0.6815 0.6469 0.7648 0.1497 0.6266 0.7635 0.1083 0.1790 0.6280 0.1005 0.1788 0.7757 0.1448 0.7745 0.1452 0.6727 0.7114 0.1544 0.6826 0.7318 0.7057 0.6800 0 1 0 2 0 3 0 5 1 8 2 6 3 14 4 12 5 16 6 7 6 10 7 12 8 9 8 11 8 25 9 18 12 13 12 20 13 24 14 15 14 22 16 17 16 26 18 19 18 20 19 21 21 22 21 23 24 25 24 26 -0.011021684 -686.523309609927 1.14307 0.16079 1.30386 0.96218 0.00784 0.97002 0.22913 -0.04026 0.18887 1.63605 4.15851 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:.552,-.1858,1.6515;.1411,.605,1.2388;.5586,-.8581,.9331;-1.0367,-.7374,2.374;1.1213,-.3327,-3.216;2.276,.3454,1.3001;.5405,-1.9947,-.4297;.6651,-1.3767,-1.1861;-.5736,1.9539,.3458;-1.1636,1.4738,-.2897;1.3224,-2.5581,-.4198;-1.1296,2.5945,.8026;.6967,-.1372,-2.375;1.1846,.6337,-1.9879;-1.946,-1.0366,2.5817;-2.4508,-.2218,2.6895;3.1258,.6636,.9342;3.3968,1.3747,1.5245;-1.9506,.5234,-1.4381;-2.1676,-.2974,-.9431;-1.1576,.2855,-1.9468;-2.3698,-1.8388,-.0605;-2.3124,-1.5648,.8775;-1.4749,-2.1523,-.2554;1.84,1.9567,-1.1527;1.0286,2.1909,-.6691;2.3863,1.5181,-.4661; 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 614.8373458765 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 3.197e-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:.552,-.1858,1.6515;.1411,.605,1.2388;.5586,-.8581,.9331;-1.0367,-.7374,2.374;1.1213,-.3327,-3.216;2.276,.3454,1.3001;.5405,-1.9947,-.4297;.6651,-1.3767,-1.1861;-.5736,1.9539,.3458;-1.1636,1.4738,-.2897;1.3224,-2.5581,-.4198;-1.1296,2.5945,.8026;.6967,-.1372,-2.375;1.1846,.6337,-1.9879;-1.946,-1.0366,2.5817;-2.4508,-.2218,2.6895;3.1258,.6636,.9342;3.3968,1.3747,1.5245;-1.9506,.5234,-1.4381;-2.1676,-.2974,-.9431;-1.1576,.2855,-1.9468;-2.3698,-1.8388,-.0605;-2.3124,-1.5648,.8775;-1.4749,-2.1523,-.2554;1.84,1.9567,-1.1527;1.0286,2.1909,-.6691;2.3863,1.5181,-.4661; 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 1947 GEPOL Volume 1044.1029 GEPOL Surface-area 819.3358 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.3s) Overall time for CPCM initialization 0.4s -686.59528822 614.83734588 -1301.43263410 -2171.27371624 869.84108215 -0.07192721 -1368.82177903 682.22649081 2.00640373 44.999915180626 44.999915180626 89.999830361251 -45.091600714407 -4.023118520029 -49.114719234436 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 -530.2719 -530.2426 -530.2186 -530.1065 -530.0822 -530.0679 -529.9300 -529.9261 -529.9160 -30.5812 -30.2663 -30.2086 -30.1765 -30.0255 -29.8954 -29.6902 -29.5314 -29.4670 -16.3001 -16.1637 -16.0002 -15.9423 -15.8535 -15.7342 -15.6566 -15.6029 -15.5934 -13.3212 -13.2396 -12.5294 -12.4968 -12.3398 -12.2575 -12.0392 -11.8499 -11.4240 -10.1936 -10.1615 -10.1224 -10.0063 -9.9621 -9.9070 -9.8755 -9.8447 -9.7955 2.6890 4.1733 4.2848 4.4864 5.1069 5.7501 6.3909 6.6101 7.0021 7.9784 8.5137 8.5802 8.6466 9.1891 9.4363 9.5392 9.7411 9.8191 21.9538 22.5564 22.6813 23.1091 23.6473 23.7702 24.1788 24.7293 24.7971 25.1259 25.3945 25.6936 26.0249 26.2540 26.5240 27.1453 27.2426 27.5388 27.8657 28.0561 28.2459 28.7674 28.9023 29.2183 29.7584 30.1782 30.5351 31.2973 31.3781 31.6844 32.3880 32.5673 32.7515 32.9730 33.4059 34.0581 34.4245 35.0174 35.4239 36.3548 37.4258 37.8321 38.6606 39.3684 39.9192 46.7125 47.5117 48.0339 48.2434 48.2909 48.3047 48.4015 48.4337 48.4986 48.5471 48.5778 48.6413 48.7137 48.7354 48.8028 48.8238 48.9555 48.9939 49.0113 49.1523 49.2948 49.3380 49.4280 49.9819 50.6274 50.8190 51.5357 51.7375 53.0444 53.4706 53.9531 54.0513 54.4646 54.9384 55.3616 55.6777 67.6875 68.1317 68.1390 68.9875 69.1198 69.5700 69.9692 70.3208 71.5647 73.5979 73.7065 74.0536 74.2523 74.4564 74.9364 75.1114 75.3741 75.7226 687.5871 688.2235 690.7310 691.9504 694.1814 694.8062 695.6496 695.8298 696.7069 -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 -0.933372 0.459565 0.460286 0.455549 0.469457 0.454897 -0.902305 0.470740 -0.903336 0.466650 0.467280 0.467802 -0.902650 0.467026 -0.909129 0.458243 -0.908357 0.459851 -0.936323 0.450618 0.452226 -0.930217 0.448728 0.449426 -0.935865 0.452045 0.451166 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 8.9334 0.5404 0.5397 0.5445 0.5305 0.5451 8.9023 0.5293 8.9033 0.5334 0.5327 0.5322 8.9027 0.5330 8.9091 0.5418 8.9084 0.5401 8.9363 0.5494 0.5478 8.9302 0.5513 0.5506 8.9359 0.5480 0.5488 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 -0.9334 0.4596 0.4603 0.4555 0.4695 0.4549 -0.9023 0.4707 -0.9033 0.4666 0.4673 0.4678 -0.9027 0.4670 -0.9091 0.4582 -0.9084 0.4599 -0.9363 0.4506 0.4522 -0.9302 0.4487 0.4494 -0.9359 0.4520 0.4512 1.6520 0.8143 0.8120 0.8172 0.7651 0.8174 1.6728 0.8012 1.6765 0.8082 0.7668 0.7667 1.6770 0.8084 1.6292 0.7748 1.6305 0.7733 1.6084 0.8260 0.8118 1.6104 0.8260 0.8106 1.6112 0.8138 0.8234 1.6520 0.8143 0.8120 0.8172 0.7651 0.8174 1.6728 0.8012 1.6765 0.8082 0.7668 0.7667 1.6770 0.8084 1.6292 0.7748 1.6305 0.7733 1.6084 0.8260 0.8118 1.6104 0.8260 0.8106 1.6112 0.8138 0.8234 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.6629 0.6616 0.1357 0.1351 0.1433 0.1470 0.6784 0.7626 0.6785 0.6446 0.7645 0.1512 0.6246 0.7637 0.1062 0.1805 0.6260 0.1803 0.7757 0.1448 0.7745 0.1476 0.6701 0.7121 0.1571 0.6827 0.7286 0.7075 0.6771 0 1 0 2 0 3 0 5 1 8 2 6 3 14 4 12 5 16 6 7 6 10 7 12 8 9 8 11 8 25 9 18 12 13 13 24 14 15 14 22 16 17 16 26 18 19 18 20 19 21 21 22 21 23 24 25 24 26 -0.011069823 -686.523344364410 1.12982 0.16371 1.29352 0.92680 0.00241 0.92921 0.20431 -0.04218 0.16212 1.60091 4.06919 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:.5492,-.1843,1.6519;.1392,.607,1.2391;.5562,-.8561,.9337;-1.0395,-.7381,2.3773;1.1202,-.3327,-3.2169;2.2795,.3427,1.2989;.5419,-1.9951,-.4306;.6669,-1.3768,-1.1863;-.5747,1.956,.3428;-1.1644,1.4774,-.2936;1.3235,-2.557,-.4192;-1.1304,2.5963,.7989;.696,-.1366,-2.3758;1.1837,.6342,-1.9896;-1.9469,-1.0402,2.5833;-2.4503,-.2272,2.6963;3.1294,.6602,.934;3.3973,1.3717,1.5254;-1.9531,.5222,-1.4428;-2.1684,-.2972,-.946;-1.159,.2861,-1.9502;-2.3684,-1.8389,-.0585;-2.3125,-1.5647,.8798;-1.4727,-2.1509,-.2521;1.8422,1.9589,-1.15;1.0298,2.1914,-.6678;2.3878,1.5183,-.4647; 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 614.5764661715 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 3.211e-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:.5492,-.1843,1.6519;.1392,.607,1.2391;.5562,-.8561,.9337;-1.0395,-.7381,2.3773;1.1202,-.3327,-3.2169;2.2795,.3427,1.2989;.5419,-1.9951,-.4306;.6669,-1.3768,-1.1863;-.5747,1.956,.3428;-1.1644,1.4774,-.2936;1.3235,-2.557,-.4192;-1.1304,2.5963,.7989;.696,-.1366,-2.3758;1.1837,.6342,-1.9896;-1.9469,-1.0402,2.5833;-2.4503,-.2272,2.6963;3.1294,.6602,.934;3.3973,1.3717,1.5254;-1.9531,.5222,-1.4428;-2.1684,-.2972,-.946;-1.159,.2861,-1.9502;-2.3684,-1.8389,-.0585;-2.3125,-1.5647,.8798;-1.4727,-2.1509,-.2521;1.8422,1.9589,-1.15;1.0298,2.1914,-.6678;2.3878,1.5183,-.4647; 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 1044.1936 GEPOL Surface-area 819.6995 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.3s) Overall time for CPCM initialization 0.3s -686.59519862 614.57646617 -1301.17166479 -2170.75620479 869.58454000 -0.07199854 -1368.84422341 682.24902479 2.00637036 44.999913560092 44.999913560092 89.999827120183 -45.093775336989 -4.023062592063 -49.116837929051 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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48.4938 48.5428 48.5750 48.6334 48.7136 48.7294 48.7980 48.8222 48.9492 48.9918 49.0058 49.1497 49.2909 49.3301 49.4219 49.9832 50.6286 50.8204 51.5343 51.7400 53.0480 53.4703 53.9561 54.0497 54.4770 54.9411 55.3780 55.6843 67.6822 68.1206 68.1720 68.9788 69.1330 69.5674 69.9667 70.3052 71.5496 73.5874 73.7162 74.0538 74.2419 74.4554 74.9332 75.0551 75.3405 75.7100 687.5753 688.2093 690.7221 691.9214 694.1690 694.7831 695.6240 695.7992 696.6743 -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 -0.933279 0.459540 0.460198 0.455707 0.469656 0.454796 -0.902518 0.470764 -0.903356 0.466589 0.467299 0.468016 -0.902449 0.466932 -0.909246 0.458398 -0.908175 0.459971 -0.936343 0.450486 0.452240 -0.930543 0.448849 0.449352 -0.935999 0.452077 0.451037 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 8.9333 0.5405 0.5398 0.5443 0.5303 0.5452 8.9025 0.5292 8.9034 0.5334 0.5327 0.5320 8.9024 0.5331 8.9092 0.5416 8.9082 0.5400 8.9363 0.5495 0.5478 8.9305 0.5512 0.5506 8.9360 0.5479 0.5490 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 -0.9333 0.4595 0.4602 0.4557 0.4697 0.4548 -0.9025 0.4708 -0.9034 0.4666 0.4673 0.4680 -0.9024 0.4669 -0.9092 0.4584 -0.9082 0.4600 -0.9363 0.4505 0.4522 -0.9305 0.4488 0.4494 -0.9360 0.4521 0.4510 1.6518 0.8143 0.8121 0.8170 0.7649 0.8175 1.6723 0.8012 1.6765 0.8083 0.7668 0.7665 1.6773 0.8085 1.6292 0.7746 1.6307 0.7732 1.6082 0.8262 0.8118 1.6099 0.8259 0.8106 1.6108 0.8138 0.8236 1.6518 0.8143 0.8121 0.8170 0.7649 0.8175 1.6723 0.8012 1.6765 0.8083 0.7668 0.7665 1.6773 0.8085 1.6292 0.7746 1.6307 0.7732 1.6082 0.8262 0.8118 1.6099 0.8259 0.8106 1.6108 0.8138 0.8236 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.6634 0.6622 0.1354 0.1344 0.1429 0.1464 0.6787 0.7624 0.6793 0.6448 0.7645 0.1510 0.6254 0.7635 0.1061 0.1799 0.6269 0.1796 0.7756 0.1447 0.7745 0.1473 0.6707 0.7121 0.1567 0.6826 0.7286 0.7076 0.6775 0 1 0 2 0 3 0 5 1 8 2 6 3 14 4 12 5 16 6 7 6 10 7 12 8 9 8 11 8 25 9 18 12 13 13 24 14 15 14 22 16 17 16 26 18 19 18 20 19 21 21 22 21 23 24 25 24 26 -0.011059004 -686.523375579010 1.12855 0.16513 1.29369 0.93234 0.00410 0.93644 0.21184 -0.04105 0.17080 1.60615 4.08251 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:.5604,-.191,1.6513;.1484,.6002,1.2388;.566,-.8634,.9351;-1.0409,-.7382,2.3766;1.1208,-.3397,-3.2126;2.2908,.3475,1.2969;.5312,-2.0028,-.4355;.6639,-1.3838,-1.1892;-.5733,1.9482,.3545;-1.1644,1.4734,-.2831;1.2949,-2.5878,-.4362;-1.1338,2.5689,.8308;.695,-.141,-2.3728;1.1811,.6308,-1.9883;-1.9556,-1.019,2.5736;-2.4392,-.1918,2.6611;3.1362,.6802,.9367;3.38,1.4,1.5298;-1.9576,.5205,-1.4403;-2.171,-.3011,-.948;-1.1641,.2902,-1.9504;-2.3612,-1.8449,-.0611;-2.3098,-1.5624,.8756;-1.4606,-2.1472,-.2505;1.8433,1.9616,-1.1474;1.0315,2.1953,-.666;2.391,1.524,-.4621; 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 614.5651749619 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 3.227e-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:.5604,-.191,1.6513;.1484,.6002,1.2388;.566,-.8634,.9351;-1.0409,-.7382,2.3766;1.1208,-.3397,-3.2126;2.2908,.3475,1.2969;.5312,-2.0028,-.4355;.6639,-1.3838,-1.1892;-.5733,1.9482,.3545;-1.1644,1.4734,-.2831;1.2949,-2.5878,-.4362;-1.1338,2.5689,.8308;.695,-.141,-2.3728;1.1811,.6308,-1.9883;-1.9556,-1.019,2.5736;-2.4392,-.1918,2.6611;3.1362,.6802,.9367;3.38,1.4,1.5298;-1.9576,.5205,-1.4403;-2.171,-.3011,-.948;-1.1641,.2902,-1.9504;-2.3612,-1.8449,-.0611;-2.3098,-1.5624,.8756;-1.4606,-2.1472,-.2505;1.8433,1.9616,-1.1474;1.0315,2.1953,-.666;2.391,1.524,-.4621; 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 1944 GEPOL Volume 1044.7566 GEPOL Surface-area 820.1419 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.3s) Overall time for CPCM initialization 0.4s -686.59522913 614.56517496 -1301.16040409 -2170.70204855 869.54164446 -0.07242002 -1368.84641823 682.25118910 2.00636722 44.999934386871 44.999934386871 89.999868773742 -45.094184322758 -4.023006525826 -49.117190848584 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 -530.2906 -530.2419 -530.2417 -530.1310 -530.0997 -530.0614 -529.9208 -529.9150 -529.8997 -30.5864 -30.2830 -30.2250 -30.1859 -30.0415 -29.9064 -29.6933 -29.5380 -29.4739 -16.3105 -16.1754 -16.0095 -15.9308 -15.8569 -15.7361 -15.6634 -15.6052 -15.5918 -13.3152 -13.2388 -12.5545 -12.4892 -12.3573 -12.2710 -12.0545 -11.8442 -11.4284 -10.2050 -10.1692 -10.1308 -10.0189 -9.9720 -9.9088 -9.8733 -9.8452 -9.7850 2.6846 4.1599 4.2918 4.4861 5.1343 5.7610 6.3734 6.6104 7.0262 7.9769 8.5023 8.5530 8.6616 9.1929 9.4216 9.5256 9.7164 9.8014 21.9608 22.5715 22.6673 23.1283 23.6122 23.7802 24.1726 24.7243 24.8241 25.1259 25.3739 25.7005 26.0766 26.2993 26.5269 27.1658 27.2092 27.5618 27.8564 28.0510 28.3078 28.7737 28.9101 29.2337 29.7508 30.1689 30.5336 31.2926 31.3845 31.6633 32.3951 32.5245 32.7021 32.9154 33.3915 34.0400 34.3938 35.0273 35.4131 36.4006 37.4528 37.8271 38.7021 39.3727 39.9030 46.7104 47.5117 48.0289 48.2348 48.2478 48.2910 48.3929 48.4277 48.4944 48.5359 48.5711 48.6273 48.7155 48.7319 48.7958 48.8222 48.9528 48.9917 49.0058 49.1513 49.2945 49.3214 49.4276 49.9931 50.5984 50.8041 51.5283 51.7767 53.0771 53.4696 53.9638 54.0648 54.4921 54.9192 55.4146 55.6880 67.6549 68.0550 68.1757 68.9812 69.1693 69.5539 69.9386 70.2857 71.5415 73.5495 73.7118 74.0388 74.2433 74.4926 74.9389 74.9809 75.3243 75.7241 687.5714 688.1941 690.7367 691.9004 694.1675 694.8054 695.6156 695.7499 696.6581 -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 -0.933505 0.459281 0.459841 0.455192 0.469821 0.454652 -0.902010 0.471039 -0.902773 0.466216 0.467498 0.468118 -0.901878 0.466756 -0.907769 0.458392 -0.907364 0.459981 -0.936166 0.450197 0.452010 -0.932283 0.448508 0.449232 -0.936092 0.451897 0.451210 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 8.9335 0.5407 0.5402 0.5448 0.5302 0.5453 8.9020 0.5290 8.9028 0.5338 0.5325 0.5319 8.9019 0.5332 8.9078 0.5416 8.9074 0.5400 8.9362 0.5498 0.5480 8.9323 0.5515 0.5508 8.9361 0.5481 0.5488 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 -0.9335 0.4593 0.4598 0.4552 0.4698 0.4547 -0.9020 0.4710 -0.9028 0.4662 0.4675 0.4681 -0.9019 0.4668 -0.9078 0.4584 -0.9074 0.4600 -0.9362 0.4502 0.4520 -0.9323 0.4485 0.4492 -0.9361 0.4519 0.4512 1.6510 0.8146 0.8124 0.8174 0.7647 0.8176 1.6740 0.8008 1.6770 0.8087 0.7666 0.7664 1.6779 0.8088 1.6313 0.7746 1.6322 0.7731 1.6079 0.8267 0.8119 1.6080 0.8260 0.8119 1.6103 0.8136 0.8235 1.6510 0.8146 0.8124 0.8174 0.7647 0.8176 1.6740 0.8008 1.6770 0.8087 0.7666 0.7664 1.6779 0.8088 1.6313 0.7746 1.6322 0.7731 1.6079 0.8267 0.8119 1.6080 0.8260 0.8119 1.6103 0.8136 0.8235 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.6627 0.6641 0.1340 0.1340 0.1438 0.1448 0.6807 0.7623 0.6800 0.6442 0.7643 0.1512 0.6270 0.7635 0.1041 0.1787 0.6285 0.1782 0.7756 0.1447 0.7745 0.1479 0.6708 0.7131 0.1570 0.6828 0.7257 0.7093 0.6769 0 1 0 2 0 3 0 5 1 8 2 6 3 14 4 12 5 16 6 7 6 10 7 12 8 9 8 11 8 25 9 18 12 13 13 24 14 15 14 22 16 17 16 26 18 19 18 20 19 21 21 22 21 23 24 25 24 26 -0.011063186 -686.523422609546 1.12195 0.17345 1.29541 0.90813 0.00405 0.91219 0.20017 -0.04016 0.16001 1.59241 4.04758 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:.558,-.1893,1.6532;.146,.6009,1.2396;.5642,-.8621,.9377;-1.0428,-.7429,2.3818;1.1205,-.3371,-3.2145;2.2934,.3482,1.2983;.5324,-2.0023,-.4354;.6625,-1.3848,-1.1907;-.5762,1.9505,.3507;-1.1665,1.4746,-.2854;1.2953,-2.5881,-.4382;-1.1366,2.5715,.825;.6952,-.1391,-2.3745;1.1829,.6304,-1.9892;-1.958,-1.0222,2.5794;-2.4412,-.1942,2.6627;3.1391,.6767,.937;3.3866,1.3932,1.5293;-1.9601,.5202,-1.4463;-2.1719,-.2996,-.9504;-1.1659,.2892,-1.9549;-2.3589,-1.8451,-.0573;-2.3087,-1.5646,.8794;-1.4574,-2.1444,-.2474;1.845,1.9646,-1.1462;1.0329,2.1967,-.6644;2.3929,1.5257,-.4619; 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 614.1524776999 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 3.239e-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:.558,-.1893,1.6532;.146,.6009,1.2396;.5642,-.8621,.9377;-1.0428,-.7429,2.3818;1.1205,-.3371,-3.2145;2.2934,.3482,1.2983;.5324,-2.0023,-.4354;.6625,-1.3848,-1.1907;-.5762,1.9505,.3507;-1.1665,1.4746,-.2854;1.2953,-2.5881,-.4382;-1.1366,2.5715,.825;.6952,-.1391,-2.3745;1.1829,.6304,-1.9892;-1.958,-1.0222,2.5794;-2.4412,-.1942,2.6627;3.1391,.6767,.937;3.3866,1.3932,1.5293;-1.9601,.5202,-1.4463;-2.1719,-.2996,-.9504;-1.1659,.2892,-1.9549;-2.3589,-1.8451,-.0573;-2.3087,-1.5646,.8794;-1.4574,-2.1444,-.2474;1.845,1.9646,-1.1462;1.0329,2.1967,-.6644;2.3929,1.5257,-.4619; 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 1947 GEPOL Volume 1045.1325 GEPOL Surface-area 820.9004 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.3s) Overall time for CPCM initialization 0.4s -686.59506933 614.15247770 -1300.74754703 -2169.87179140 869.12424437 -0.07247074 -1368.85461083 682.25954150 2.00635466 44.999936681951 44.999936681951 89.999873363902 -45.095055525455 -4.022804588512 -49.117860113967 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 -530.2951 -530.2460 -530.2441 -530.1323 -530.1070 -530.0621 -529.9244 -529.9160 -529.8918 -30.5878 -30.2870 -30.2290 -30.1957 -30.0442 -29.9103 -29.6976 -29.5440 -29.4795 -16.3118 -16.1785 -16.0131 -15.9381 -15.8582 -15.7407 -15.6661 -15.6077 -15.5901 -13.3123 -13.2376 -12.5531 -12.4886 -12.3597 -12.2745 -12.0566 -11.8450 -11.4320 -10.2097 -10.1727 -10.1327 -10.0213 -9.9779 -9.9094 -9.8745 -9.8489 -9.7850 2.6815 4.1588 4.2923 4.4880 5.1326 5.7574 6.3718 6.6055 7.0271 7.9723 8.4950 8.5365 8.6586 9.1857 9.4104 9.5114 9.7005 9.7868 21.9723 22.5792 22.6698 23.1401 23.6174 23.7848 24.1776 24.7318 24.8321 25.1267 25.3768 25.7032 26.1001 26.3153 26.5330 27.1624 27.2067 27.5674 27.8552 28.0469 28.3105 28.7653 28.9021 29.2259 29.7444 30.1577 30.5279 31.2801 31.3744 31.6426 32.3682 32.5102 32.6869 32.9087 33.3818 34.0229 34.3795 35.0212 35.3948 36.3949 37.4582 37.8076 38.6980 39.3626 39.9107 46.6995 47.5046 48.0239 48.2251 48.2458 48.2833 48.3959 48.4241 48.4916 48.5354 48.5676 48.6215 48.7152 48.7262 48.7938 48.8202 48.9460 48.9885 49.0073 49.1485 49.2938 49.3235 49.4272 49.9911 50.5962 50.8046 51.5306 51.7845 53.0768 53.4750 53.9672 54.0788 54.5055 54.9349 55.4351 55.6977 67.6442 68.0400 68.1719 68.9769 69.1512 69.5436 69.9343 70.2681 71.5112 73.5548 73.6943 74.0221 74.2172 74.4425 74.9118 74.9698 75.3006 75.6858 687.5568 688.1806 690.7283 691.8755 694.1398 694.7819 695.5834 695.7152 696.6200 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 -0.933074 0.459094 0.459767 0.455179 0.469876 0.454563 -0.901954 0.471014 -0.902629 0.466004 0.467606 0.468131 -0.901654 0.466597 -0.907713 0.458439 -0.907249 0.459941 -0.935979 0.450023 0.452001 -0.932445 0.448307 0.449153 -0.936001 0.451864 0.451136 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 8.9331 0.5409 0.5402 0.5448 0.5301 0.5454 8.9020 0.5290 8.9026 0.5340 0.5324 0.5319 8.9017 0.5334 8.9077 0.5416 8.9072 0.5401 8.9360 0.5500 0.5480 8.9324 0.5517 0.5508 8.9360 0.5481 0.5489 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 -0.9331 0.4591 0.4598 0.4552 0.4699 0.4546 -0.9020 0.4710 -0.9026 0.4660 0.4676 0.4681 -0.9017 0.4666 -0.9077 0.4584 -0.9072 0.4599 -0.9360 0.4500 0.4520 -0.9324 0.4483 0.4492 -0.9360 0.4519 0.4511 1.6512 0.8148 0.8124 0.8173 0.7646 0.8176 1.6740 0.8008 1.6769 0.8090 0.7666 0.7663 1.6780 0.8090 1.6314 0.7746 1.6321 0.7731 1.6080 0.8268 0.8119 1.6075 0.8263 0.8120 1.6102 0.8136 0.8235 1.6512 0.8148 0.8124 0.8173 0.7646 0.8176 1.6740 0.8008 1.6769 0.8090 0.7666 0.7663 1.6780 0.8090 1.6314 0.7746 1.6321 0.7731 1.6080 0.8268 0.8119 1.6075 0.8263 0.8120 1.6102 0.8136 0.8235 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.6637 0.6648 0.1336 0.1333 0.1431 0.1441 0.6811 0.7623 0.6808 0.6447 0.7642 0.1508 0.6279 0.7635 0.1039 0.1781 0.6294 0.1775 0.7756 0.1445 0.7746 0.1473 0.6716 0.7133 0.1563 0.6833 0.7255 0.7094 0.6775 0 1 0 2 0 3 0 5 1 8 2 6 3 14 4 12 5 16 6 7 6 10 7 12 8 9 8 11 8 25 9 18 12 13 13 24 14 15 14 22 16 17 16 26 18 19 18 20 19 21 21 22 21 23 24 25 24 26 -0.011047505 -686.523436497827 1.12641 0.17598 1.30239 0.90261 0.00508 0.90770 0.19622 -0.04012 0.15610 1.59515 4.05454 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:.558,-.1893,1.6532;.146,.6009,1.2396;.5642,-.8621,.9377;-1.0428,-.7429,2.3818;1.1205,-.3371,-3.2145;2.2934,.3482,1.2983;.5324,-2.0023,-.4354;.6625,-1.3848,-1.1907;-.5762,1.9505,.3507;-1.1665,1.4746,-.2854;1.2953,-2.5881,-.4382;-1.1366,2.5715,.825;.6952,-.1391,-2.3745;1.1829,.6304,-1.9892;-1.958,-1.0222,2.5794;-2.4412,-.1942,2.6627;3.1391,.6767,.937;3.3866,1.3932,1.5293;-1.9601,.5202,-1.4463;-2.1719,-.2996,-.9504;-1.1659,.2892,-1.9549;-2.3589,-1.8451,-.0573;-2.3087,-1.5646,.8794;-1.4574,-2.1444,-.2474;1.845,1.9646,-1.1462;1.0329,2.1967,-.6644;2.3929,1.5257,-.4619; 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 614.1524776999 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 3.239e-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 0.019 sec Total time needed 0.029 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:.558,-.1893,1.6532;.146,.6009,1.2396;.5642,-.8621,.9377;-1.0428,-.7429,2.3818;1.1205,-.3371,-3.2145;2.2934,.3482,1.2983;.5324,-2.0023,-.4354;.6625,-1.3848,-1.1907;-.5762,1.9505,.3507;-1.1665,1.4746,-.2854;1.2953,-2.5881,-.4382;-1.1366,2.5715,.825;.6952,-.1391,-2.3745;1.1829,.6304,-1.9892;-1.958,-1.0222,2.5794;-2.4412,-.1942,2.6627;3.1391,.6767,.937;3.3866,1.3932,1.5293;-1.9601,.5202,-1.4463;-2.1719,-.2996,-.9504;-1.1659,.2892,-1.9549;-2.3589,-1.8451,-.0573;-2.3087,-1.5646,.8794;-1.4574,-2.1444,-.2474;1.845,1.9646,-1.1462;1.0329,2.1967,-.6644;2.3929,1.5257,-.4619; 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 1947 GEPOL Volume 1045.1325 GEPOL Surface-area 820.9004 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.3s) Overall time for CPCM initialization 0.4s -686.59503938 614.15247770 -1300.74751708 -2169.87009875 869.12258167 -0.07247084 -1368.85245156 682.25741218 2.00635776 44.999936681933 44.999936681933 89.999873363867 -45.094997040454 -4.022802421931 -49.117799462384 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 -530.2919 -530.2436 -530.2388 -530.1233 -530.1065 -530.0612 -529.9245 -529.9156 -529.8913 -30.5865 -30.2856 -30.2278 -30.1930 -30.0434 -29.9090 -29.6968 -29.5430 -29.4786 -16.3107 -16.1772 -16.0118 -15.9361 -15.8574 -15.7396 -15.6656 -15.6069 -15.5894 -13.3113 -13.2369 -12.5523 -12.4878 -12.3587 -12.2734 -12.0557 -11.8442 -11.4312 -10.2086 -10.1715 -10.1316 -10.0205 -9.9755 -9.9092 -9.8742 -9.8481 -9.7844 2.6821 4.1593 4.2932 4.4893 5.1331 5.7578 6.3729 6.6061 7.0275 7.9728 8.4961 8.5369 8.6592 9.1864 9.4112 9.5120 9.7013 9.7875 21.9728 22.5795 22.6704 23.1407 23.6185 23.7852 24.1783 24.7324 24.8329 25.1271 25.3773 25.7039 26.1016 26.3167 26.5338 27.1631 27.2077 27.5682 27.8557 28.0478 28.3109 28.7658 28.9034 29.2268 29.7455 30.1587 30.5286 31.2807 31.3759 31.6435 32.3690 32.5113 32.6880 32.9102 33.3827 34.0238 34.3805 35.0222 35.3958 36.3956 37.4588 37.8082 38.6989 39.3632 39.9115 46.7005 47.5055 48.0247 48.2269 48.2461 48.2840 48.3970 48.4249 48.4925 48.5361 48.5685 48.6228 48.7160 48.7278 48.7943 48.8208 48.9470 48.9895 49.0081 49.1490 49.2949 49.3242 49.4278 49.9914 50.5970 50.8054 51.5313 51.7854 53.0775 53.4760 53.9680 54.0800 54.5062 54.9357 55.4359 55.6987 67.6452 68.0410 68.1727 68.9781 69.1517 69.5444 69.9356 70.2688 71.5117 73.5568 73.6953 74.0228 74.2178 74.4433 74.9124 74.9712 75.3013 75.6862 687.5589 688.1833 690.7302 691.8799 694.1420 694.7844 695.5847 695.7159 696.6219 -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 -0.933043 0.459068 0.459751 0.455172 0.469860 0.454498 -0.901920 0.470991 -0.902547 0.465978 0.467600 0.468108 -0.901598 0.466579 -0.907700 0.458432 -0.907136 0.459925 -0.935975 0.450003 0.451996 -0.932450 0.448309 0.449141 -0.935998 0.451850 0.451106 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 8.9330 0.5409 0.5402 0.5448 0.5301 0.5455 8.9019 0.5290 8.9025 0.5340 0.5324 0.5319 8.9016 0.5334 8.9077 0.5416 8.9071 0.5401 8.9360 0.5500 0.5480 8.9325 0.5517 0.5509 8.9360 0.5481 0.5489 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 -0.9330 0.4591 0.4598 0.4552 0.4699 0.4545 -0.9019 0.4710 -0.9025 0.4660 0.4676 0.4681 -0.9016 0.4666 -0.9077 0.4584 -0.9071 0.4599 -0.9360 0.4500 0.4520 -0.9325 0.4483 0.4491 -0.9360 0.4519 0.4511 1.6512 0.8148 0.8124 0.8173 0.7647 0.8177 1.6741 0.8008 1.6770 0.8090 0.7666 0.7664 1.6781 0.8090 1.6314 0.7746 1.6322 0.7731 1.6080 0.8268 0.8119 1.6075 0.8262 0.8121 1.6102 0.8136 0.8235 1.6512 0.8148 0.8124 0.8173 0.7647 0.8177 1.6741 0.8008 1.6770 0.8090 0.7666 0.7664 1.6781 0.8090 1.6314 0.7746 1.6322 0.7731 1.6080 0.8268 0.8119 1.6075 0.8262 0.8121 1.6102 0.8136 0.8235 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.6638 0.6648 0.1336 0.1333 0.1431 0.1441 0.6811 0.7623 0.6809 0.6448 0.7642 0.1507 0.6280 0.7635 0.1040 0.1780 0.6295 0.1774 0.7756 0.1445 0.7746 0.1473 0.6716 0.7133 0.1563 0.6833 0.7254 0.7095 0.6776 0 1 0 2 0 3 0 5 1 8 2 6 3 14 4 12 5 16 6 7 6 10 7 12 8 9 8 11 8 25 9 18 12 13 13 24 14 15 14 22 16 17 16 26 18 19 18 20 19 21 21 22 21 23 24 25 24 26 -0.011047505 -686.523406545061 1.12641 0.17618 1.30259 0.90261 0.00523 0.90785 0.19622 -0.03994 0.15628 1.59542 4.05523