Orca 5.0.3 RELEASE 1 2 8s4p1d 4s 4s2p1d 2s 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 O H H H H H O H O H H H O H O H O H O H H O H H O H H 1 2 2 2 2 2 1 2 1 2 2 2 1 2 1 2 1 2 1 2 2 1 2 2 1 2 2 143.9946 AuxInfo=1/0/N:1;15;13;17;7;9;19;22;25/rA:27nOHHHHHOHOHHHOHOHOHOHHOHHOHH/rB:s1;s1;;;;;s7;;s9;s7;s9;s5;s13;s4;s15;s6;s17;;s19;s19;;s22;s22;;s25;s25;/rC:1.7523,1.176,-1.7281;.8227,1.0919,-2.0039;2.0317,.2584,-1.5686;-1.5692,-1.0424,1.6212;-.8122,-1.8632,-.174;-1.5851,.6944,-2.8501;1.667,-.792,1.7572;1.9422,-1.1473,.8938;-1.5334,2.1237,.2567;-.6128,2.1254,.5773;1.5232,.1553,1.5757;-1.4723,1.6557,-.599;-.62,-1.8374,-1.1526;-1.0491,-2.6101,-1.5345;-.9386,-1.7801,1.4667;-.0518,-1.4161,1.6651;-1.0299,.6815,-2.0647;-.9699,-.26,-1.7883;2.095,-1.5435,-.9543;2.5976,-2.2965,-1.2795;1.1516,-1.7642,-1.1057;-2.7058,.2672,1.8178;-2.5766,.5679,2.7222;-2.2937,.97,1.259;1.2,1.8268,.8651;1.4606,1.6508,-.0695;1.7481,2.5643,1.152; 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 614.3897436232 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 3.077e-02 Time for diagonalization 0.008 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.008 sec Total time needed 0.018 sec 0 1 pbeh-3c DEFGRID2 loosescf smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 cpcm smd true smdsolvent "WATER" 143.9946 AuxInfo=1/0/N:1;15;13;17;7;9;19;22;25/rA:27nOHHHHHOHOHHHOHOHOHOHHOHHOHH/rB:s1;s1;;;;;s7;;s9;s7;s9;s5;s13;s4;s15;s6;s17;;s19;s19;;s22;s22;;s25;s25;/rC:1.7523,1.176,-1.7281;.8227,1.0919,-2.0039;2.0317,.2584,-1.5686;-1.5692,-1.0424,1.6212;-.8122,-1.8632,-.174;-1.5851,.6944,-2.8501;1.667,-.792,1.7572;1.9422,-1.1473,.8938;-1.5334,2.1237,.2567;-.6128,2.1254,.5773;1.5232,.1553,1.5757;-1.4723,1.6557,-.599;-.62,-1.8374,-1.1526;-1.0491,-2.6101,-1.5345;-.9386,-1.7801,1.4667;-.0518,-1.4161,1.6651;-1.0299,.6815,-2.0647;-.9699,-.26,-1.7883;2.095,-1.5435,-.9543;2.5976,-2.2965,-1.2795;1.1516,-1.7642,-1.1057;-2.7058,.2672,1.8178;-2.5766,.5679,2.7222;-2.2937,.97,1.259;1.2,1.8268,.8651;1.4606,1.6508,-.0695;1.7481,2.5643,1.152; 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 1935 GEPOL Volume 1041.4144 GEPOL Surface-area 814.4284 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.3s) Overall time for CPCM initialization 0.3s -686.59704821 614.38974362 -1300.98679183 -2171.14541672 870.15862489 -0.07062319 -1368.85754752 682.26049931 2.00635615 45.000089462206 45.000089462206 90.000178924412 -45.098966581682 -4.024551802502 -49.123518384185 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 -530.3411 -530.3149 -530.3083 -530.2866 -529.9952 -529.9320 -529.8357 -529.7850 -529.7418 -30.6028 -30.3443 -30.2443 -30.1295 -29.9925 -29.7979 -29.7558 -29.4864 -29.3335 -16.4246 -16.2041 -16.0909 -15.9721 -15.7939 -15.7211 -15.6786 -15.6416 -15.5365 -13.4439 -13.0040 -12.7822 -12.4884 -12.3839 -12.0196 -11.9346 -11.8661 -11.3039 -10.2771 -10.1585 -10.1303 -10.1105 -9.9455 -9.8437 -9.8114 -9.7531 -9.6887 2.7867 4.1468 4.2874 4.4804 5.0660 5.9220 6.3555 6.5708 7.3517 8.0384 8.5237 8.7910 8.8504 9.1219 9.3161 9.5076 9.9577 10.1956 22.1881 22.4015 22.8983 23.1371 23.5130 23.8017 24.2767 24.5022 24.6978 25.0803 25.3398 25.7625 26.0753 26.4586 26.6221 26.9714 27.2840 27.4195 27.5122 28.2214 28.4723 28.9474 29.5574 29.6200 30.0090 30.4134 30.7576 30.9202 31.2921 31.6704 32.0654 32.2935 32.7103 33.0409 33.2380 33.5539 33.6753 34.3531 35.5901 35.8591 37.5076 38.2451 38.4615 38.9368 40.9394 46.3212 47.3031 48.0196 48.1537 48.2499 48.2844 48.3882 48.4062 48.4501 48.4629 48.5574 48.6175 48.6438 48.7419 48.8049 48.9069 48.9391 48.9682 49.0312 49.1084 49.2613 49.4312 49.5941 50.1806 50.6228 50.9369 51.7787 52.8662 53.2251 53.3560 53.7584 54.1387 54.3678 54.8638 55.5172 56.0900 67.8236 68.5920 69.0021 69.0914 69.6043 69.9097 69.9363 70.4222 71.2595 73.5919 73.8737 74.1178 74.3178 74.6045 74.9926 75.4213 75.7044 75.8703 686.3038 689.2252 691.5569 692.6918 693.6532 694.8470 695.4409 695.9675 696.7958 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 -0.928851 0.453396 0.453287 0.453193 0.472896 0.469496 -0.940096 0.446714 -0.942608 0.451753 0.450273 0.454883 -0.902011 0.471763 -0.954418 0.445599 -0.897818 0.473720 -0.897840 0.468589 0.468603 -0.920728 0.455689 0.458598 -0.895352 0.462979 0.468292 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 8.9289 0.5466 0.5467 0.5468 0.5271 0.5305 8.9401 0.5533 8.9426 0.5482 0.5497 0.5451 8.9020 0.5282 8.9544 0.5544 8.8978 0.5263 8.8978 0.5314 0.5314 8.9207 0.5443 0.5414 8.8954 0.5370 0.5317 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 -0.9289 0.4534 0.4533 0.4532 0.4729 0.4695 -0.9401 0.4467 -0.9426 0.4518 0.4503 0.4549 -0.9020 0.4718 -0.9544 0.4456 -0.8978 0.4737 -0.8978 0.4686 0.4686 -0.9207 0.4557 0.4586 -0.8954 0.4630 0.4683 1.6164 0.8145 0.8144 0.8240 0.8028 0.7651 1.5964 0.8213 1.6016 0.8179 0.8199 0.8155 1.6873 0.7628 1.5862 0.8292 1.6855 0.7968 1.6790 0.7663 0.8009 1.6171 0.7764 0.8183 1.6876 0.8118 0.7657 1.6164 0.8145 0.8144 0.8240 0.8028 0.7651 1.5964 0.8213 1.6016 0.8179 0.8199 0.8155 1.6873 0.7628 1.5862 0.8292 1.6855 0.7968 1.6790 0.7663 0.8009 1.6171 0.7764 0.8183 1.6876 0.8118 0.7657 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.7020 0.7045 0.1677 0.1128 0.1103 0.6624 0.1613 0.6038 0.1965 0.7628 0.7065 0.6975 0.1498 0.1155 0.6964 0.6888 0.1705 0.1220 0.1236 0.1277 0.7608 0.1439 0.1387 0.6791 0.6477 0.7639 0.6565 0.7774 0.6472 0.6396 0.7645 0 1 0 2 0 25 1 16 2 18 3 14 3 21 4 12 4 14 5 16 6 7 6 10 6 15 7 18 8 9 8 11 8 23 9 24 10 24 11 16 12 13 12 17 12 20 14 15 16 17 18 19 18 20 21 22 21 23 24 25 24 26 -0.010701308 -686.524680190874 0.42600 0.06937 0.49537 -0.75738 -0.06051 -0.81789 -1.69329 -0.42495 -2.11824 2.32406 5.90729 Orca 5.0.3 RELEASE 1 2 8s4p1d 4s 4s2p1d 2s 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 O H H H H H O H O H H H O H O H O H O H H O H H O H H 1 2 2 2 2 2 1 2 1 2 2 2 1 2 1 2 1 2 1 2 2 1 2 2 1 2 2 143.9946 AuxInfo=1/0/N:1;15;13;17;7;9;19;22;25/rA:27nOHHHHHOHOHHHOHOHOHOHHOHHOHH/rB:s1;s1;;;;;s7;;s9;s7;s9;s5;s13;s4;s15;s6;s17;;s19;s19;;s22;s22;;s25;s25;/rC:1.7506,1.1752,-1.723;.8221,1.0904,-2.0031;2.0283,.2562,-1.5672;-1.5681,-1.0406,1.6226;-.8105,-1.8641,-.1737;-1.5814,.6927,-2.854;1.663,-.793,1.758;1.9429,-1.1484,.8965;-1.5337,2.1233,.2554;-.6119,2.1274,.5729;1.5261,.1548,1.5741;-1.4721,1.6576,-.601;-.6193,-1.836,-1.1521;-1.0467,-2.6083,-1.5357;-.9383,-1.7786,1.464;-.0519,-1.4155,1.6664;-1.0314,.6812,-2.0648;-.9738,-.26,-1.7868;2.0949,-1.5444,-.9521;2.5983,-2.2926,-1.2873;1.1518,-1.7653,-1.1046;-2.7032,.2677,1.8195;-2.57,.5702,2.7227;-2.294,.9693,1.2578;1.1965,1.8255,.8665;1.4579,1.6501,-.0681;1.7456,2.5617,1.1543; 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 614.6697160226 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 3.066e-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 0.021 sec Total time needed 0.032 sec 0 1 pbeh-3c DEFGRID2 loosescf smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 cpcm smd true smdsolvent "WATER" 143.9946 AuxInfo=1/0/N:1;15;13;17;7;9;19;22;25/rA:27nOHHHHHOHOHHHOHOHOHOHHOHHOHH/rB:s1;s1;;;;;s7;;s9;s7;s9;s5;s13;s4;s15;s6;s17;;s19;s19;;s22;s22;;s25;s25;/rC:1.7506,1.1752,-1.723;.8221,1.0904,-2.0031;2.0283,.2562,-1.5672;-1.5681,-1.0406,1.6226;-.8105,-1.8641,-.1737;-1.5814,.6927,-2.854;1.663,-.793,1.758;1.9429,-1.1484,.8965;-1.5337,2.1233,.2554;-.6119,2.1274,.5729;1.5261,.1548,1.5741;-1.4721,1.6576,-.601;-.6193,-1.836,-1.1521;-1.0467,-2.6083,-1.5357;-.9383,-1.7786,1.464;-.0519,-1.4155,1.6664;-1.0314,.6812,-2.0648;-.9738,-.26,-1.7868;2.0949,-1.5444,-.9521;2.5983,-2.2926,-1.2873;1.1518,-1.7653,-1.1046;-2.7032,.2677,1.8195;-2.57,.5702,2.7227;-2.294,.9693,1.2578;1.1965,1.8255,.8665;1.4579,1.6501,-.0681;1.7456,2.5617,1.1543; 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 1933 GEPOL Volume 1041.0532 GEPOL Surface-area 813.8266 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.3s) Overall time for CPCM initialization 0.3s -686.59715885 614.66971602 -1301.26687487 -2171.72197860 870.45510373 -0.07048258 -1368.86374780 682.26658895 2.00634733 45.000089712113 45.000089712113 90.000179424225 -45.099620734481 -4.024756164972 -49.124376899453 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 -530.3479 -530.3077 -530.3044 -530.2838 -529.9975 -529.9369 -529.8331 -529.7917 -529.7288 -30.6051 -30.3475 -30.2429 -30.1305 -29.9943 -29.8000 -29.7591 -29.4879 -29.3304 -16.4251 -16.1987 -16.0916 -15.9760 -15.7939 -15.7174 -15.6718 -15.6376 -15.5317 -13.4471 -13.0122 -12.7851 -12.4885 -12.3899 -12.0238 -11.9378 -11.8644 -11.3037 -10.2764 -10.1561 -10.1291 -10.1115 -9.9465 -9.8457 -9.8122 -9.7520 -9.6853 2.7917 4.1499 4.2898 4.4837 5.0697 5.9296 6.3553 6.5769 7.3564 8.0444 8.5232 8.7964 8.8528 9.1366 9.3224 9.5157 9.9750 10.2088 22.1762 22.3938 22.8884 23.1208 23.5131 23.8074 24.2675 24.4924 24.6855 25.0852 25.3375 25.7553 26.0717 26.4595 26.6246 26.9734 27.2807 27.4205 27.5185 28.2487 28.4784 28.9540 29.5707 29.6232 30.0097 30.4306 30.7678 30.9369 31.3057 31.6812 32.0595 32.3100 32.7188 33.0393 33.2362 33.5592 33.6859 34.3738 35.6053 35.8613 37.4935 38.2282 38.4658 38.9419 40.9044 46.3285 47.3091 48.0229 48.1529 48.2427 48.2807 48.3832 48.4013 48.4486 48.4608 48.5547 48.6158 48.6437 48.7434 48.8105 48.9092 48.9366 48.9711 49.0316 49.1091 49.2471 49.4235 49.5862 50.1897 50.6368 50.9319 51.7794 52.8666 53.2250 53.3545 53.7542 54.1402 54.3580 54.8672 55.5060 56.0855 67.8220 68.5936 69.0128 69.1087 69.6271 69.9192 69.9577 70.4375 71.3108 73.5832 73.8673 74.1373 74.3252 74.6046 75.0273 75.4262 75.7303 75.9453 686.3083 689.2388 691.5676 692.7017 693.6586 694.8613 695.4543 695.9848 696.8258 -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 -0.928700 0.453341 0.453213 0.453169 0.473106 0.469444 -0.939939 0.446842 -0.942852 0.451762 0.450328 0.454836 -0.902385 0.471688 -0.954643 0.445778 -0.897734 0.473665 -0.897805 0.468568 0.468586 -0.920679 0.455769 0.458660 -0.895472 0.463216 0.468239 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 8.9287 0.5467 0.5468 0.5468 0.5269 0.5306 8.9399 0.5532 8.9429 0.5482 0.5497 0.5452 8.9024 0.5283 8.9546 0.5542 8.8977 0.5263 8.8978 0.5314 0.5314 8.9207 0.5442 0.5413 8.8955 0.5368 0.5318 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 -0.9287 0.4533 0.4532 0.4532 0.4731 0.4694 -0.9399 0.4468 -0.9429 0.4518 0.4503 0.4548 -0.9024 0.4717 -0.9546 0.4458 -0.8977 0.4737 -0.8978 0.4686 0.4686 -0.9207 0.4558 0.4587 -0.8955 0.4632 0.4682 1.6168 0.8145 0.8145 0.8240 0.8027 0.7651 1.5969 0.8211 1.6014 0.8180 0.8199 0.8155 1.6868 0.7629 1.5861 0.8290 1.6856 0.7968 1.6790 0.7663 0.8009 1.6172 0.7763 0.8183 1.6878 0.8116 0.7658 1.6168 0.8145 0.8145 0.8240 0.8027 0.7651 1.5969 0.8211 1.6014 0.8180 0.8199 0.8155 1.6868 0.7629 1.5861 0.8290 1.6856 0.7968 1.6790 0.7663 0.8009 1.6172 0.7763 0.8183 1.6878 0.8116 0.7658 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.7021 0.7043 0.1682 0.1129 0.1108 0.6622 0.1615 0.6031 0.1970 0.7628 0.7067 0.6973 0.1503 0.1152 0.6961 0.6888 0.1704 0.1225 0.1239 0.1277 0.7608 0.1440 0.1389 0.6785 0.6477 0.7639 0.6564 0.7773 0.6472 0.6389 0.7646 0 1 0 2 0 25 1 16 2 18 3 14 3 21 4 12 4 14 5 16 6 7 6 10 6 15 7 18 8 9 8 11 8 23 9 24 10 24 11 16 12 13 12 17 12 20 14 15 16 17 18 19 18 20 21 22 21 23 24 25 24 26 -0.010707926 -686.524705076473 0.44507 0.07165 0.51672 -0.75448 -0.06012 -0.81459 -1.71207 -0.42289 -2.13496 2.34278 5.95488 Orca 5.0.3 RELEASE 1 2 8s4p1d 4s 4s2p1d 2s 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 O H H H H H O H O H H H O H O H O H O H H O H H O H H 1 2 2 2 2 2 1 2 1 2 2 2 1 2 1 2 1 2 1 2 2 1 2 2 1 2 2 143.9946 AuxInfo=1/0/N:1;15;13;17;7;9;19;22;25/rA:27nOHHHHHOHOHHHOHOHOHOHHOHHOHH/rB:s1;s1;;;;;s7;;s9;s7;s9;s5;s13;s4;s15;s6;s17;;s19;s19;;s22;s22;;s25;s25;/rC:1.7476,1.1744,-1.716;.819,1.0874,-1.9965;2.0227,.254,-1.5601;-1.5651,-1.0384,1.6226;-.8109,-1.8593,-.1721;-1.5799,.6899,-2.8592;1.663,-.7946,1.7615;1.94,-1.1491,.899;-1.5334,2.1266,.2502;-.6111,2.126,.5676;1.5176,.1511,1.5734;-1.4726,1.6574,-.6039;-.6174,-1.8343,-1.1505;-1.0437,-2.6063,-1.5347;-.9354,-1.7766,1.4607;-.0493,-1.4116,1.6642;-1.0339,.6801,-2.0669;-.9737,-.2615,-1.7908;2.0956,-1.5436,-.9533;2.5994,-2.2878,-1.297;1.1526,-1.7658,-1.1043;-2.6958,.2702,1.8208;-2.5611,.5728,2.7238;-2.287,.9713,1.2591;1.1902,1.8217,.8681;1.4541,1.6462,-.0662;1.7401,2.5566,1.1574; 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 615.0773227595 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 3.049e-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 0.011 sec Total time needed 0.021 sec 0 1 pbeh-3c DEFGRID2 loosescf smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 cpcm smd true smdsolvent "WATER" 143.9946 AuxInfo=1/0/N:1;15;13;17;7;9;19;22;25/rA:27nOHHHHHOHOHHHOHOHOHOHHOHHOHH/rB:s1;s1;;;;;s7;;s9;s7;s9;s5;s13;s4;s15;s6;s17;;s19;s19;;s22;s22;;s25;s25;/rC:1.7476,1.1744,-1.716;.819,1.0874,-1.9965;2.0227,.254,-1.5601;-1.5651,-1.0384,1.6226;-.8109,-1.8593,-.1721;-1.5799,.6899,-2.8592;1.663,-.7946,1.7615;1.94,-1.1491,.899;-1.5334,2.1266,.2502;-.6111,2.126,.5676;1.5176,.1511,1.5734;-1.4726,1.6574,-.6039;-.6174,-1.8343,-1.1505;-1.0437,-2.6063,-1.5347;-.9354,-1.7766,1.4607;-.0493,-1.4116,1.6642;-1.0339,.6801,-2.0669;-.9737,-.2615,-1.7908;2.0956,-1.5436,-.9533;2.5994,-2.2878,-1.297;1.1526,-1.7658,-1.1043;-2.6958,.2702,1.8208;-2.5611,.5728,2.7238;-2.287,.9713,1.2591;1.1902,1.8217,.8681;1.4541,1.6462,-.0662;1.7401,2.5566,1.1574; 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 1933 GEPOL Volume 1040.4897 GEPOL Surface-area 813.0158 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.3s) Overall time for CPCM initialization 0.4s -686.59719899 615.07732276 -1301.67452175 -2172.51136149 870.83683974 -0.07071641 -1368.86433156 682.26713257 2.00634659 45.000092289210 45.000092289210 90.000184578421 -45.100089926614 -4.025002314655 -49.125092241269 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 -530.3321 -530.3088 -530.3062 -530.2855 -529.9990 -529.9409 -529.8233 -529.7949 -529.7308 -30.6066 -30.3485 -30.2441 -30.1350 -29.9939 -29.8024 -29.7625 -29.4875 -29.3284 -16.4244 -16.1959 -16.0914 -15.9791 -15.7917 -15.7080 -15.6621 -15.6308 -15.5276 -13.4530 -13.0164 -12.7888 -12.4952 -12.3947 -12.0321 -11.9355 -11.8704 -11.3095 -10.2750 -10.1584 -10.1273 -10.1119 -9.9459 -9.8443 -9.8095 -9.7534 -9.6888 2.7934 4.1529 4.2918 4.4860 5.0754 5.9348 6.3629 6.5867 7.3688 8.0478 8.5334 8.8093 8.8583 9.1514 9.3303 9.5307 9.9930 10.2235 22.1719 22.3911 22.8686 23.0920 23.5100 23.8140 24.2552 24.4880 24.6891 25.0851 25.3393 25.7493 26.0769 26.4664 26.6233 26.9794 27.2889 27.4306 27.5247 28.2676 28.4817 28.9689 29.5789 29.6283 30.0140 30.4458 30.7808 30.9637 31.3089 31.7017 32.0652 32.3377 32.7379 33.0418 33.2471 33.5698 33.7091 34.4016 35.6414 35.8726 37.5086 38.2403 38.4767 38.9635 40.9346 46.3434 47.3129 48.0208 48.1570 48.2402 48.2742 48.3737 48.3970 48.4453 48.4610 48.5533 48.6172 48.6448 48.7406 48.8144 48.9128 48.9360 48.9768 49.0319 49.1112 49.2419 49.4317 49.5880 50.1841 50.6347 50.9428 51.7680 52.8709 53.2224 53.3397 53.7445 54.1479 54.3575 54.8816 55.4999 56.0869 67.8622 68.6267 69.0339 69.1367 69.6655 69.9328 70.0054 70.4627 71.3292 73.5846 73.8522 74.1582 74.3544 74.6084 75.0218 75.4542 75.7516 76.0480 686.3191 689.2652 691.6046 692.7208 693.6948 694.8876 695.4839 696.0306 696.8679 -0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 O H H H H H O H O H H H O H O H O H O H H O H H O H H -0.928684 0.453212 0.453207 0.453334 0.473276 0.469490 -0.939353 0.446752 -0.943148 0.451762 0.450397 0.454663 -0.902556 0.471465 -0.954861 0.445802 -0.897919 0.473705 -0.897950 0.468629 0.468670 -0.920378 0.455885 0.458543 -0.895708 0.463527 0.468239 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 8.9287 0.5468 0.5468 0.5467 0.5267 0.5305 8.9394 0.5532 8.9431 0.5482 0.5496 0.5453 8.9026 0.5285 8.9549 0.5542 8.8979 0.5263 8.8979 0.5314 0.5313 8.9204 0.5441 0.5415 8.8957 0.5365 0.5318 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 -0.9287 0.4532 0.4532 0.4533 0.4733 0.4695 -0.9394 0.4468 -0.9431 0.4518 0.4504 0.4547 -0.9026 0.4715 -0.9549 0.4458 -0.8979 0.4737 -0.8979 0.4686 0.4687 -0.9204 0.4559 0.4585 -0.8957 0.4635 0.4682 1.6172 0.8146 0.8146 0.8237 0.8025 0.7651 1.5979 0.8211 1.6011 0.8181 0.8199 0.8157 1.6865 0.7631 1.5861 0.8290 1.6854 0.7968 1.6789 0.7663 0.8008 1.6177 0.7762 0.8185 1.6878 0.8112 0.7658 1.6172 0.8146 0.8146 0.8237 0.8025 0.7651 1.5979 0.8211 1.6011 0.8181 0.8199 0.8157 1.6865 0.7631 1.5861 0.8290 1.6854 0.7968 1.6789 0.7663 0.8008 1.6177 0.7762 0.8185 1.6878 0.8112 0.7658 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.7020 0.7035 0.1693 0.1131 0.1118 0.6617 0.1618 0.6020 0.1979 0.7628 0.7074 0.6969 0.1510 0.1145 0.6954 0.6892 0.1705 0.1233 0.1243 0.1276 0.7610 0.1442 0.1392 0.6778 0.6474 0.7639 0.6560 0.7772 0.6474 0.6375 0.7646 0 1 0 2 0 25 1 16 2 18 3 14 3 21 4 12 4 14 5 16 6 7 6 10 6 15 7 18 8 9 8 11 8 23 9 24 10 24 11 16 12 13 12 17 12 20 14 15 16 17 18 19 18 20 21 22 21 23 24 25 24 26 -0.010726672 -686.524599916498 0.44137 0.07288 0.51425 -0.76170 -0.06188 -0.82359 -1.72044 -0.41812 -2.13856 2.34865 5.96980 Orca 5.0.3 RELEASE 1 2 8s4p1d 4s 4s2p1d 2s 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 O H H H H H O H O H H H O H O H O H O H H O H H O H H 1 2 2 2 2 2 1 2 1 2 2 2 1 2 1 2 1 2 1 2 2 1 2 2 1 2 2 143.9946 AuxInfo=1/0/N:1;15;13;17;7;9;19;22;25/rA:27nOHHHHHOHOHHHOHOHOHOHHOHHOHH/rB:s1;s1;;;;;s7;;s9;s7;s9;s5;s13;s4;s15;s6;s17;;s19;s19;;s22;s22;;s25;s25;/rC:1.7446,1.1728,-1.7093;.8164,1.0857,-1.9915;2.0185,.2516,-1.5536;-1.5611,-1.0333,1.619;-.8069,-1.8598,-.1703;-1.5798,.6858,-2.8635;1.6579,-.7967,1.7634;1.9414,-1.15,.9025;-1.5335,2.1286,.2461;-.6111,2.1264,.5641;1.518,.1502,1.5757;-1.4726,1.6601,-.6086;-.6165,-1.8329,-1.1501;-1.0418,-2.6051,-1.5352;-.9356,-1.7755,1.4585;-.0476,-1.4147,1.6628;-1.0339,.6786,-2.0712;-.976,-.262,-1.7906;2.096,-1.5416,-.9553;2.5996,-2.284,-1.3031;1.1527,-1.7631,-1.107;-2.6887,.2728,1.8243;-2.5493,.5786,2.7255;-2.2847,.973,1.2577;1.184,1.817,.8706;1.4482,1.642,-.0645;1.7334,2.5522,1.1604; 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 615.4410185642 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 3.036e-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 0.010 sec Total time needed 0.020 sec 0 1 pbeh-3c DEFGRID2 loosescf smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 cpcm smd true smdsolvent "WATER" 143.9946 AuxInfo=1/0/N:1;15;13;17;7;9;19;22;25/rA:27nOHHHHHOHOHHHOHOHOHOHHOHHOHH/rB:s1;s1;;;;;s7;;s9;s7;s9;s5;s13;s4;s15;s6;s17;;s19;s19;;s22;s22;;s25;s25;/rC:1.7446,1.1728,-1.7093;.8164,1.0857,-1.9915;2.0185,.2516,-1.5536;-1.5611,-1.0333,1.619;-.8069,-1.8598,-.1703;-1.5798,.6858,-2.8635;1.6579,-.7967,1.7634;1.9414,-1.15,.9025;-1.5335,2.1286,.2461;-.6111,2.1264,.5641;1.518,.1502,1.5757;-1.4726,1.6601,-.6086;-.6165,-1.8329,-1.1501;-1.0418,-2.6051,-1.5352;-.9356,-1.7755,1.4585;-.0476,-1.4147,1.6628;-1.0339,.6786,-2.0712;-.976,-.262,-1.7906;2.096,-1.5416,-.9553;2.5996,-2.284,-1.3031;1.1527,-1.7631,-1.107;-2.6887,.2728,1.8243;-2.5493,.5786,2.7255;-2.2847,.973,1.2577;1.184,1.817,.8706;1.4482,1.642,-.0645;1.7334,2.5522,1.1604; 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 1933 GEPOL Volume 1040.0383 GEPOL Surface-area 812.2449 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.3s) Overall time for CPCM initialization 0.4s -686.59740536 615.44101856 -1302.03842392 -2173.24102595 871.20260203 -0.07062070 -1368.86483600 682.26743064 2.00634645 45.000093730390 45.000093730390 90.000187460779 -45.099965911047 -4.025211498485 -49.125177409532 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 -530.3242 -530.3042 -530.3012 -530.2847 -530.0021 -529.9430 -529.8232 -529.8092 -529.7269 -30.6048 -30.3456 -30.2420 -30.1359 -29.9898 -29.8020 -29.7625 -29.4837 -29.3238 -16.4224 -16.1966 -16.0895 -15.9780 -15.7916 -15.7038 -15.6591 -15.6267 -15.5265 -13.4556 -13.0196 -12.7879 -12.4998 -12.3944 -12.0312 -11.9372 -11.8720 -11.3083 -10.2710 -10.1584 -10.1236 -10.1093 -9.9450 -9.8447 -9.8110 -9.7510 -9.6873 2.7967 4.1545 4.2933 4.4914 5.0785 5.9403 6.3749 6.5893 7.3719 8.0512 8.5487 8.8162 8.8565 9.1650 9.3338 9.5347 10.0069 10.2399 22.1613 22.3928 22.8618 23.0760 23.5138 23.8148 24.2437 24.4833 24.6781 25.0801 25.3367 25.7422 26.0669 26.4633 26.6206 26.9810 27.2836 27.4308 27.5329 28.2881 28.4820 28.9661 29.5850 29.6276 30.0241 30.4683 30.7985 30.9707 31.3216 31.7220 32.0718 32.3518 32.7489 33.0478 33.2604 33.5749 33.7265 34.4348 35.6609 35.8863 37.5162 38.2202 38.4909 38.9731 40.9256 46.3606 47.3197 48.0236 48.1627 48.2377 48.2759 48.3711 48.3958 48.4476 48.4638 48.5513 48.6162 48.6445 48.7425 48.8216 48.9141 48.9367 48.9785 49.0296 49.1140 49.2425 49.4272 49.5819 50.1847 50.6330 50.9445 51.7755 52.8804 53.2138 53.3322 53.7257 54.1442 54.3569 54.8855 55.4907 56.0822 67.8943 68.6440 69.0047 69.1524 69.6849 69.9288 70.0087 70.4746 71.4113 73.5952 73.8810 74.1834 74.3777 74.6087 75.0296 75.4678 75.7509 76.1056 686.3280 689.2758 691.6276 692.7368 693.7074 694.9016 695.5071 696.0510 696.9129 -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 -0.928935 0.453220 0.453276 0.453395 0.473392 0.469462 -0.938982 0.446859 -0.943351 0.451815 0.450576 0.454601 -0.902846 0.471399 -0.955273 0.445927 -0.897973 0.473649 -0.897960 0.468629 0.468672 -0.920128 0.455970 0.458517 -0.895787 0.463675 0.468199 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 8.9289 0.5468 0.5467 0.5466 0.5266 0.5305 8.9390 0.5531 8.9434 0.5482 0.5494 0.5454 8.9028 0.5286 8.9553 0.5541 8.8980 0.5264 8.8980 0.5314 0.5313 8.9201 0.5440 0.5415 8.8958 0.5363 0.5318 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 -0.9289 0.4532 0.4533 0.4534 0.4734 0.4695 -0.9390 0.4469 -0.9434 0.4518 0.4506 0.4546 -0.9028 0.4714 -0.9553 0.4459 -0.8980 0.4736 -0.8980 0.4686 0.4687 -0.9201 0.4560 0.4585 -0.8958 0.4637 0.4682 1.6172 0.8146 0.8147 0.8237 0.8023 0.7651 1.5987 0.8208 1.6009 0.8181 0.8197 0.8157 1.6862 0.7632 1.5859 0.8289 1.6853 0.7968 1.6790 0.7663 0.8008 1.6181 0.7762 0.8186 1.6881 0.8111 0.7658 1.6172 0.8146 0.8147 0.8237 0.8023 0.7651 1.5987 0.8208 1.6009 0.8181 0.8197 0.8157 1.6862 0.7632 1.5859 0.8289 1.6853 0.7968 1.6790 0.7663 0.8008 1.6181 0.7762 0.8186 1.6881 0.8111 0.7658 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.7018 0.7026 0.1701 0.1133 0.1128 0.6612 0.1623 0.6010 0.1986 0.7628 0.7078 0.6963 0.1518 0.1138 0.6948 0.6895 0.1705 0.1239 0.1246 0.1273 0.7610 0.1445 0.1395 0.6770 0.6472 0.7639 0.6558 0.7772 0.6474 0.6365 0.7646 0 1 0 2 0 25 1 16 2 18 3 14 3 21 4 12 4 14 5 16 6 7 6 10 6 15 7 18 8 9 8 11 8 23 9 24 10 24 11 16 12 13 12 17 12 20 14 15 16 17 18 19 18 20 21 22 21 23 24 25 24 26 -0.010740338 -686.524657297971 0.45670 0.07485 0.53155 -0.75941 -0.06204 -0.82145 -1.72632 -0.41456 -2.14088 2.35387 5.98305 Orca 5.0.3 RELEASE 1 2 8s4p1d 4s 4s2p1d 2s 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 O H H H H H O H O H H H O H O H O H O H H O H H O H H 1 2 2 2 2 2 1 2 1 2 2 2 1 2 1 2 1 2 1 2 2 1 2 2 1 2 2 143.9946 AuxInfo=1/0/N:1;15;13;17;7;9;19;22;25/rA:27nOHHHHHOHOHHHOHOHOHOHHOHHOHH/rB:s1;s1;;;;;s7;;s9;s7;s9;s5;s13;s4;s15;s6;s17;;s19;s19;;s22;s22;;s25;s25;/rC:1.7423,1.1715,-1.7069;.8151,1.0857,-1.992;2.0186,.2505,-1.5544;-1.5643,-1.0384,1.6202;-.8074,-1.8586,-.1714;-1.5782,.6859,-2.8653;1.6587,-.7965,1.7645;1.9407,-1.1518,.9037;-1.5338,2.1293,.2452;-.6107,2.1313,.5614;1.5186,.1507,1.5772;-1.474,1.6612,-.6101;-.6161,-1.8336,-1.1515;-1.0421,-2.6065,-1.5352;-.9338,-1.7758,1.4577;-.0477,-1.4113,1.6631;-1.0344,.6773,-2.0718;-.9748,-.2639,-1.7931;2.0954,-1.5396,-.9566;2.6,-2.2813,-1.3039;1.1521,-1.7628,-1.1064;-2.6849,.2743,1.8247;-2.5474,.5791,2.7266;-2.2799,.9753,1.2595;1.1817,1.8153,.8721;1.4465,1.6393,-.0627;1.7313,2.5502,1.1621; 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 615.5468120068 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 3.039e-02 Time for diagonalization 0.012 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 0.021 sec 0 1 pbeh-3c DEFGRID2 loosescf smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 cpcm smd true smdsolvent "WATER" 143.9946 AuxInfo=1/0/N:1;15;13;17;7;9;19;22;25/rA:27nOHHHHHOHOHHHOHOHOHOHHOHHOHH/rB:s1;s1;;;;;s7;;s9;s7;s9;s5;s13;s4;s15;s6;s17;;s19;s19;;s22;s22;;s25;s25;/rC:1.7423,1.1715,-1.7069;.8151,1.0857,-1.992;2.0186,.2505,-1.5544;-1.5643,-1.0384,1.6202;-.8074,-1.8586,-.1714;-1.5782,.6859,-2.8653;1.6587,-.7965,1.7645;1.9407,-1.1518,.9037;-1.5338,2.1293,.2452;-.6107,2.1313,.5614;1.5186,.1507,1.5772;-1.474,1.6612,-.6101;-.6161,-1.8336,-1.1515;-1.0421,-2.6065,-1.5352;-.9338,-1.7758,1.4577;-.0477,-1.4113,1.6631;-1.0344,.6773,-2.0718;-.9748,-.2639,-1.7931;2.0954,-1.5396,-.9566;2.6,-2.2813,-1.3039;1.1521,-1.7628,-1.1064;-2.6849,.2743,1.8247;-2.5474,.5791,2.7266;-2.2799,.9753,1.2595;1.1817,1.8153,.8721;1.4465,1.6393,-.0627;1.7313,2.5502,1.1621; 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 1928 GEPOL Volume 1040.0101 GEPOL Surface-area 812.1847 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.3s -686.59754230 615.54681201 -1302.14435431 -2173.46929722 871.32494291 -0.07045831 -1368.86217267 682.26463037 2.00635078 45.000094812380 45.000094812380 90.000189624760 -45.099545578625 -4.025271116139 -49.124816694764 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 -530.3325 -530.3067 -530.3034 -530.2845 -529.9968 -529.9382 -529.8259 -529.8021 -529.7294 -30.6045 -30.3460 -30.2404 -30.1341 -29.9885 -29.7974 -29.7604 -29.4807 -29.3229 -16.4240 -16.1993 -16.0920 -15.9762 -15.7924 -15.7090 -15.6656 -15.6306 -15.5305 -13.4541 -13.0182 -12.7878 -12.4963 -12.3918 -12.0269 -11.9325 -11.8701 -11.3021 -10.2717 -10.1558 -10.1228 -10.1083 -9.9432 -9.8409 -9.8101 -9.7516 -9.6885 2.7989 4.1552 4.2940 4.4919 5.0776 5.9389 6.3783 6.5889 7.3674 8.0494 8.5533 8.8226 8.8565 9.1663 9.3352 9.5367 10.0057 10.2365 22.1529 22.3946 22.8666 23.0805 23.5110 23.8105 24.2404 24.4894 24.6775 25.0769 25.3298 25.7403 26.0600 26.4650 26.6096 26.9741 27.2759 27.4247 27.5195 28.2785 28.4702 28.9728 29.5858 29.6258 30.0333 30.4669 30.8116 30.9682 31.3225 31.7209 32.0723 32.3485 32.7540 33.0459 33.2562 33.5810 33.7359 34.4245 35.6539 35.8912 37.5105 38.2134 38.5027 38.9699 40.9040 46.3525 47.3247 48.0294 48.1615 48.2364 48.2801 48.3746 48.4015 48.4518 48.4652 48.5520 48.6196 48.6456 48.7456 48.8214 48.9132 48.9373 48.9755 49.0297 49.1118 49.2399 49.4317 49.5850 50.1881 50.6443 50.9369 51.7828 52.8724 53.2164 53.3332 53.7159 54.1306 54.3498 54.8755 55.4811 56.0668 67.8990 68.6489 69.0013 69.1582 69.6880 69.9247 70.0018 70.4649 71.3903 73.6132 73.8951 74.1835 74.3897 74.6071 75.0192 75.4741 75.7994 76.0837 686.3228 689.2781 691.6243 692.7460 693.6937 694.9029 695.5151 696.0504 696.9027 -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 -0.929447 0.453286 0.453557 0.453586 0.473550 0.469384 -0.938873 0.446779 -0.943403 0.452026 0.450799 0.454581 -0.903002 0.471435 -0.955555 0.446148 -0.898099 0.473682 -0.898030 0.468617 0.468742 -0.920338 0.455897 0.458562 -0.896021 0.463922 0.468215 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 8.9294 0.5467 0.5464 0.5464 0.5265 0.5306 8.9389 0.5532 8.9434 0.5480 0.5492 0.5454 8.9030 0.5286 8.9556 0.5539 8.8981 0.5263 8.8980 0.5314 0.5313 8.9203 0.5441 0.5414 8.8960 0.5361 0.5318 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 -0.9294 0.4533 0.4536 0.4536 0.4735 0.4694 -0.9389 0.4468 -0.9434 0.4520 0.4508 0.4546 -0.9030 0.4714 -0.9556 0.4461 -0.8981 0.4737 -0.8980 0.4686 0.4687 -0.9203 0.4559 0.4586 -0.8960 0.4639 0.4682 1.6168 0.8146 0.8147 0.8236 0.8021 0.7652 1.5988 0.8207 1.6009 0.8179 0.8196 0.8157 1.6861 0.7631 1.5857 0.8287 1.6851 0.7968 1.6790 0.7663 0.8008 1.6178 0.7762 0.8186 1.6881 0.8109 0.7658 1.6168 0.8146 0.8147 0.8236 0.8021 0.7652 1.5988 0.8207 1.6009 0.8179 0.8196 0.8157 1.6861 0.7631 1.5857 0.8287 1.6851 0.7968 1.6790 0.7663 0.8008 1.6178 0.7762 0.8186 1.6881 0.8109 0.7658 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.7015 0.7016 0.1707 0.1136 0.1137 0.6611 0.1622 0.6004 0.1990 0.7629 0.7082 0.6957 0.1521 0.1133 0.6942 0.6897 0.1708 0.1243 0.1250 0.1270 0.7609 0.1447 0.1397 0.6765 0.6470 0.7639 0.6554 0.7772 0.6470 0.6356 0.7646 0 1 0 2 0 25 1 16 2 18 3 14 3 21 4 12 4 14 5 16 6 7 6 10 6 15 7 18 8 9 8 11 8 23 9 24 10 24 11 16 12 13 12 17 12 20 14 15 16 17 18 19 18 20 21 22 21 23 24 25 24 26 -0.010741132 -686.524752165745 0.45428 0.07556 0.52983 -0.75731 -0.06300 -0.82031 -1.72757 -0.41296 -2.14053 2.35276 5.98025 Orca 5.0.3 RELEASE 1 2 8s4p1d 4s 4s2p1d 2s 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 O H H H H H O H O H H H O H O H O H O H H O H H O H H 1 2 2 2 2 2 1 2 1 2 2 2 1 2 1 2 1 2 1 2 2 1 2 2 1 2 2 143.9946 AuxInfo=1/0/N:1;15;13;17;7;9;19;22;25/rA:27nOHHHHHOHOHHHOHOHOHOHHOHHOHH/rB:s1;s1;;;;;s7;;s9;s7;s9;s5;s13;s4;s15;s6;s17;;s19;s19;;s22;s22;;s25;s25;/rC:1.7389,1.169,-1.7024;.8125,1.0851,-1.991;2.0161,.248,-1.5509;-1.5616,-1.0365,1.6206;-.8085,-1.8573,-.1724;-1.5735,.6836,-2.871;1.6594,-.7966,1.7675;1.942,-1.1532,.9077;-1.5344,2.1326,.2419;-.6117,2.1313,.5594;1.5112,.1493,1.5788;-1.477,1.6616,-.612;-.6151,-1.8338,-1.1526;-1.0405,-2.6077,-1.5353;-.9331,-1.775,1.4552;-.0455,-1.4154,1.6637;-1.036,.6755,-2.0731;-.9746,-.2658,-1.7951;2.0947,-1.538,-.9553;2.6012,-2.2731,-1.3149;1.1515,-1.7624,-1.1045;-2.6788,.2784,1.8271;-2.5362,.5842,2.7279;-2.2779,.9791,1.2581;1.1771,1.8122,.874;1.444,1.6355,-.0604;1.7274,2.546,1.1657; 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 615.7585657190 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 3.036e-02 Time for diagonalization 0.009 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.010 sec Total time needed 0.020 sec 0 1 pbeh-3c DEFGRID2 loosescf smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 cpcm smd true smdsolvent "WATER" 143.9946 AuxInfo=1/0/N:1;15;13;17;7;9;19;22;25/rA:27nOHHHHHOHOHHHOHOHOHOHHOHHOHH/rB:s1;s1;;;;;s7;;s9;s7;s9;s5;s13;s4;s15;s6;s17;;s19;s19;;s22;s22;;s25;s25;/rC:1.7389,1.169,-1.7024;.8125,1.0851,-1.991;2.0161,.248,-1.5509;-1.5616,-1.0365,1.6206;-.8085,-1.8573,-.1724;-1.5735,.6836,-2.871;1.6594,-.7966,1.7675;1.942,-1.1532,.9077;-1.5344,2.1326,.2419;-.6117,2.1313,.5594;1.5112,.1493,1.5788;-1.477,1.6616,-.612;-.6151,-1.8338,-1.1526;-1.0405,-2.6077,-1.5353;-.9331,-1.775,1.4552;-.0455,-1.4154,1.6637;-1.036,.6755,-2.0731;-.9746,-.2658,-1.7951;2.0947,-1.538,-.9553;2.6012,-2.2731,-1.3149;1.1515,-1.7624,-1.1045;-2.6788,.2784,1.8271;-2.5362,.5842,2.7279;-2.2779,.9791,1.2581;1.1771,1.8122,.874;1.444,1.6355,-.0604;1.7274,2.546,1.1657; 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 1929 GEPOL Volume 1039.7312 GEPOL Surface-area 811.7631 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.3s) Overall time for CPCM initialization 0.4s -686.59763591 615.75856572 -1302.35620163 -2173.89633667 871.54013503 -0.07040414 -1368.85913662 682.26150071 2.00635553 45.000093546657 45.000093546657 90.000187093315 -45.099270008964 -4.025373516788 -49.124643525752 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 -530.3322 -530.3065 -530.3004 -530.2841 -529.9918 -529.9386 -529.8257 -529.8035 -529.7306 -30.6035 -30.3456 -30.2369 -30.1323 -29.9859 -29.7931 -29.7586 -29.4776 -29.3209 -16.4238 -16.1998 -16.0942 -15.9732 -15.7919 -15.7126 -15.6698 -15.6358 -15.5378 -13.4536 -13.0163 -12.7894 -12.4908 -12.3906 -12.0258 -11.9279 -11.8667 -11.2968 -10.2709 -10.1523 -10.1218 -10.1075 -9.9408 -9.8400 -9.8102 -9.7509 -9.6875 2.8008 4.1550 4.2949 4.4936 5.0785 5.9373 6.3822 6.5916 7.3690 8.0509 8.5612 8.8309 8.8583 9.1751 9.3314 9.5441 10.0082 10.2376 22.1465 22.3889 22.8659 23.0774 23.5182 23.8081 24.2424 24.4917 24.6811 25.0688 25.3256 25.7388 26.0439 26.4584 26.5980 26.9649 27.2686 27.4220 27.5214 28.2692 28.4638 28.9698 29.5802 29.6292 30.0475 30.4712 30.8277 30.9737 31.3192 31.7242 32.0701 32.3508 32.7669 33.0395 33.2596 33.5769 33.7410 34.4366 35.6691 35.8950 37.5101 38.2142 38.5109 38.9729 40.9104 46.3584 47.3253 48.0349 48.1631 48.2383 48.2830 48.3770 48.4056 48.4573 48.4678 48.5521 48.6241 48.6440 48.7480 48.8249 48.9123 48.9379 48.9722 49.0267 49.1092 49.2418 49.4370 49.5888 50.1888 50.6550 50.9283 51.7770 52.8582 53.2216 53.3270 53.7131 54.1278 54.3373 54.8823 55.4620 56.0691 67.9069 68.6544 69.0005 69.1649 69.6978 69.9194 70.0042 70.4643 71.3736 73.6250 73.9167 74.2009 74.4135 74.6251 75.0282 75.4678 75.8125 76.0968 686.3228 689.2834 691.6288 692.7617 693.6936 694.9106 695.5296 696.0620 696.9024 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 -0.929862 0.453272 0.453666 0.453720 0.473705 0.469321 -0.938973 0.446862 -0.943471 0.452151 0.450932 0.454579 -0.903049 0.471414 -0.955554 0.446176 -0.898210 0.473694 -0.898048 0.468637 0.468791 -0.920371 0.455907 0.458499 -0.896157 0.464122 0.468248 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 8.9299 0.5467 0.5463 0.5463 0.5263 0.5307 8.9390 0.5531 8.9435 0.5478 0.5491 0.5454 8.9030 0.5286 8.9556 0.5538 8.8982 0.5263 8.8980 0.5314 0.5312 8.9204 0.5441 0.5415 8.8962 0.5359 0.5318 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 -0.9299 0.4533 0.4537 0.4537 0.4737 0.4693 -0.9390 0.4469 -0.9435 0.4522 0.4509 0.4546 -0.9030 0.4714 -0.9556 0.4462 -0.8982 0.4737 -0.8980 0.4686 0.4688 -0.9204 0.4559 0.4585 -0.8962 0.4641 0.4682 1.6164 0.8147 0.8148 0.8234 0.8019 0.7653 1.5988 0.8206 1.6009 0.8179 0.8196 0.8157 1.6862 0.7631 1.5858 0.8288 1.6849 0.7969 1.6792 0.7663 0.8007 1.6178 0.7762 0.8186 1.6881 0.8107 0.7658 1.6164 0.8147 0.8148 0.8234 0.8019 0.7653 1.5988 0.8206 1.6009 0.8179 0.8196 0.8157 1.6862 0.7631 1.5858 0.8288 1.6849 0.7969 1.6792 0.7663 0.8007 1.6178 0.7762 0.8186 1.6881 0.8107 0.7658 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.7013 0.7006 0.1713 0.1138 0.1147 0.6608 0.1623 0.6000 0.1993 0.7629 0.7085 0.6952 0.1522 0.1127 0.6937 0.6899 0.1711 0.1247 0.1255 0.1268 0.7609 0.1448 0.1400 0.6763 0.6468 0.7638 0.6550 0.7772 0.6468 0.6348 0.7645 0 1 0 2 0 25 1 16 2 18 3 14 3 21 4 12 4 14 5 16 6 7 6 10 6 15 7 18 8 9 8 11 8 23 9 24 10 24 11 16 12 13 12 17 12 20 14 15 16 17 18 19 18 20 21 22 21 23 24 25 24 26 -0.010748596 -686.524766756248 0.46058 0.07582 0.53640 -0.76277 -0.06447 -0.82725 -1.74001 -0.41181 -2.15182 2.36694 6.01628 Orca 5.0.3 RELEASE 1 2 8s4p1d 4s 4s2p1d 2s 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 O H H H H H O H O H H H O H O H O H O H H O H H O H H 1 2 2 2 2 2 1 2 1 2 2 2 1 2 1 2 1 2 1 2 2 1 2 2 1 2 2 143.9946 AuxInfo=1/0/N:1;15;13;17;7;9;19;22;25/rA:27nOHHHHHOHOHHHOHOHOHOHHOHHOHH/rB:s1;s1;;;;;s7;;s9;s7;s9;s5;s13;s4;s15;s6;s17;;s19;s19;;s22;s22;;s25;s25;/rC:1.7389,1.169,-1.7024;.8125,1.0851,-1.991;2.0161,.248,-1.5509;-1.5616,-1.0365,1.6206;-.8085,-1.8573,-.1724;-1.5735,.6836,-2.871;1.6594,-.7966,1.7675;1.942,-1.1532,.9077;-1.5344,2.1326,.2419;-.6117,2.1313,.5594;1.5112,.1493,1.5788;-1.477,1.6616,-.612;-.6151,-1.8338,-1.1526;-1.0405,-2.6077,-1.5353;-.9331,-1.775,1.4552;-.0455,-1.4154,1.6637;-1.036,.6755,-2.0731;-.9746,-.2658,-1.7951;2.0947,-1.538,-.9553;2.6012,-2.2731,-1.3149;1.1515,-1.7624,-1.1045;-2.6788,.2784,1.8271;-2.5362,.5842,2.7279;-2.2779,.9791,1.2581;1.1771,1.8122,.874;1.444,1.6355,-.0604;1.7274,2.546,1.1657; 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 615.7585657190 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 3.036e-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 0.021 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:1.7389,1.169,-1.7024;.8125,1.0851,-1.991;2.0161,.248,-1.5509;-1.5616,-1.0365,1.6206;-.8085,-1.8573,-.1724;-1.5735,.6836,-2.871;1.6594,-.7966,1.7675;1.942,-1.1532,.9077;-1.5344,2.1326,.2419;-.6117,2.1313,.5594;1.5112,.1493,1.5788;-1.477,1.6616,-.612;-.6151,-1.8338,-1.1526;-1.0405,-2.6077,-1.5353;-.9331,-1.775,1.4552;-.0455,-1.4154,1.6637;-1.036,.6755,-2.0731;-.9746,-.2658,-1.7951;2.0947,-1.538,-.9553;2.6012,-2.2731,-1.3149;1.1515,-1.7624,-1.1045;-2.6788,.2784,1.8271;-2.5362,.5842,2.7279;-2.2779,.9791,1.2581;1.1771,1.8122,.874;1.444,1.6355,-.0604;1.7274,2.546,1.1657; 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 1929 GEPOL Volume 1039.7312 GEPOL Surface-area 811.7631 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.3s) Overall time for CPCM initialization 0.4s -686.59764226 615.75856572 -1302.35620798 -2173.89675331 871.54054533 -0.07040422 -1368.85961309 682.26197083 2.00635485 45.000093545973 45.000093545973 90.000187091945 -45.099283708138 -4.025374208109 -49.124657916247 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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