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 O H H H H O H O H H H O H O H O H H O H H O H H 1 2 2 2 2 1 2 1 2 2 2 1 2 1 2 1 2 2 1 2 2 1 2 2 127.99519999999998 AuxInfo=1/0/N:1;12;14;6;8;16;19;22/rA:24nOHHHHOHOHHHOHOHOHHOHHOHH/rB:s1;s1;;;;s6;;s8;s6;s8;s4;s12;s5;s14;;s16;s16;;s19;s19;;s22;s22;/rC:2.8918,.8439,1.4935;2.2242,1.4613,1.1279;3.6886,1.0283,.987;-1.633,-2.0897,.2466;-2.6537,.336,-2.2567;-1.4297,1.2336,1.0124;-1.132,.3603,1.3315;-.5646,-1.3901,1.459;-.4073,-1.8459,2.2918;-1.7664,1.0347,.1217;.3079,-1.3719,.9821;-2.1659,-2.3214,-.5443;-1.5619,-2.8303,-1.0946;-1.9858,.178,-1.5828;-2.1211,-.7484,-1.2753;.9267,2.3189,.2863;.8738,3.279,.3142;.0507,1.9862,.6009;.766,.4736,-1.9296;.9018,1.2278,-1.3334;-.201,.3404,-1.909;1.7006,-1.2385,.0858;2.1967,-.5792,.6136;1.3854,-.7241,-.6861; 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 568 RIJ-ON(X) (HFX calculated with O(N)) on functions 568 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 80 Dim 152 ENuc 497.6262334818 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 3.179e-02 Time for diagonalization 0.006 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.015 sec Total time needed 0.022 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" 127.99519999999998 AuxInfo=1/0/N:1;12;14;6;8;16;19;22/rA:24nOHHHHOHOHHHOHOHOHHOHHOHH/rB:s1;s1;;;;s6;;s8;s6;s8;s4;s12;s5;s14;;s16;s16;;s19;s19;;s22;s22;/rC:2.8918,.8439,1.4935;2.2242,1.4613,1.1279;3.6886,1.0283,.987;-1.633,-2.0897,.2466;-2.6537,.336,-2.2567;-1.4297,1.2336,1.0124;-1.132,.3603,1.3315;-.5646,-1.3901,1.459;-.4073,-1.8459,2.2918;-1.7664,1.0347,.1217;.3079,-1.3719,.9821;-2.1659,-2.3214,-.5443;-1.5619,-2.8303,-1.0946;-1.9858,.178,-1.5828;-2.1211,-.7484,-1.2753;.9267,2.3189,.2863;.8738,3.279,.3142;.0507,1.9862,.6009;.766,.4736,-1.9296;.9018,1.2278,-1.3334;-.201,.3404,-1.909;1.7006,-1.2385,.0858;2.1967,-.5792,.6136;1.3854,-.7241,-.6861; 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 1738 GEPOL Volume 931.6478 GEPOL Surface-area 737.8624 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.3s) Overall time for CPCM initialization 0.4s -610.30279802 497.62623348 -1107.92903150 -1832.92040505 724.99137355 -0.06138911 -1216.76490059 606.46210257 2.00633295 40.000049784030 40.000049784030 80.000099568059 -40.087680933992 -3.575400227809 -43.663081161801 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 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 -530.2557 -530.2405 -530.2360 -530.1289 -530.0266 -529.9784 -529.8365 -529.8237 -30.5495 -30.3104 -30.2051 -30.0300 -29.9332 -29.7914 -29.5673 -29.4247 -16.2237 -16.1568 -16.0833 -15.8388 -15.8198 -15.6705 -15.6257 -15.5387 -13.4066 -12.9802 -12.7157 -12.4634 -12.2300 -11.9537 -11.8483 -11.3294 -10.1657 -10.1408 -10.1198 -10.0314 -9.9075 -9.8974 -9.8413 -9.7328 2.8626 3.9921 4.5051 4.9771 5.1916 5.9014 6.4141 7.1512 8.0191 8.3572 8.5908 8.8259 9.2996 9.4907 9.6492 9.9320 22.1648 22.4712 23.0364 23.3941 23.4564 23.7712 24.4091 24.5449 25.2731 25.3956 25.6875 26.1817 26.3556 26.7745 26.9317 27.4490 27.5922 28.2252 28.4279 28.8740 29.4556 29.8411 30.1079 30.5220 31.1113 31.2932 31.5580 32.2887 32.5743 32.7155 33.1487 33.4197 33.8437 34.4842 34.8971 36.2613 37.6929 38.0644 38.8668 39.5499 47.1770 47.5889 47.8731 48.1569 48.2022 48.3189 48.4260 48.4660 48.5032 48.5644 48.6537 48.7265 48.7620 48.8473 48.9037 48.9570 49.0055 49.0823 49.2722 49.3228 49.5661 50.5479 50.7291 50.8276 51.7450 53.2583 53.5998 53.8761 53.9654 54.6729 55.1930 55.9275 67.8991 68.3158 68.5275 68.8649 69.6804 69.8011 69.8941 70.6556 73.7259 73.7884 74.2270 74.5422 74.7603 75.1165 75.3401 75.7923 687.1224 688.4948 691.2872 693.2754 694.4560 695.0961 695.5345 696.6148 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 O H H H H O H O H H H O H O H O H H O H H O H H -0.913636 0.460655 0.457333 0.464270 0.467908 -0.931726 0.455676 -0.904142 0.468437 0.452299 0.468889 -0.909897 0.459824 -0.900996 0.464943 -0.902924 0.467222 0.466791 -0.937831 0.445434 0.451836 -0.944162 0.448485 0.445312 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 O H H H H O H O H H H O H O H O H H O H H O H H 8.9136 0.5393 0.5427 0.5357 0.5321 8.9317 0.5443 8.9041 0.5316 0.5477 0.5311 8.9099 0.5402 8.9010 0.5351 8.9029 0.5328 0.5332 8.9378 0.5546 0.5482 8.9442 0.5515 0.5547 8.0000 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 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 -0.9136 0.4607 0.4573 0.4643 0.4679 -0.9317 0.4557 -0.9041 0.4684 0.4523 0.4689 -0.9099 0.4598 -0.9010 0.4649 -0.9029 0.4672 0.4668 -0.9378 0.4454 0.4518 -0.9442 0.4485 0.4453 1.6255 0.8118 0.7751 0.8078 0.7665 1.6156 0.8141 1.6815 0.7660 0.8145 0.8074 1.6358 0.7730 1.6765 0.8086 1.6754 0.7670 0.8081 1.5991 0.8201 0.8202 1.5992 0.8259 0.8296 1.6255 0.8118 0.7751 0.8078 0.7665 1.6156 0.8141 1.6815 0.7660 0.8145 0.8074 1.6358 0.7730 1.6765 0.8086 1.6754 0.7670 0.8081 1.5991 0.8201 0.8202 1.5992 0.8259 0.8296 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.6727 0.7768 0.1481 0.1369 0.1408 0.6670 0.7640 0.6922 0.7066 0.1722 0.1233 0.7633 0.6135 0.1080 0.1889 0.7739 0.1649 0.6415 0.1275 0.7648 0.6322 0.1036 0.7157 0.6925 0.1489 0.6788 0.6819 0 1 0 2 0 22 1 15 3 7 3 11 4 13 5 6 5 9 5 17 6 7 7 8 7 10 9 13 10 21 11 12 11 14 13 14 13 20 15 16 15 17 15 19 18 19 18 20 18 23 21 22 21 23 -0.009191332 -610.240686321792 -0.10434 -0.21300 -0.31734 0.55639 0.00911 0.56549 -0.41485 0.07925 -0.33560 0.73014 1.85588 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 O H H H H O H O H H H O H O H O H H O H H O H H 1 2 2 2 2 1 2 1 2 2 2 1 2 1 2 1 2 2 1 2 2 1 2 2 127.99519999999998 AuxInfo=1/0/N:1;12;14;6;8;16;19;22/rA:24nOHHHHOHOHHHOHOHOHHOHHOHH/rB:s1;s1;;;;s6;;s8;s6;s8;s4;s12;s5;s14;;s16;s16;;s19;s19;;s22;s22;/rC:2.8911,.8451,1.4942;2.2244,1.4626,1.1272;3.6891,1.0292,.9894;-1.6251,-2.091,.2437;-2.6543,.3383,-2.2554;-1.4299,1.2332,1.0119;-1.1317,.3601,1.331;-.5633,-1.3896,1.4594;-.4066,-1.8468,2.2915;-1.7657,1.0344,.1209;.3088,-1.3732,.9818;-2.1679,-2.3185,-.5416;-1.5756,-2.8373,-1.0951;-1.9841,.178,-1.5843;-2.1213,-.7477,-1.2759;.9264,2.3195,.2862;.8715,3.2795,.3137;.0514,1.9852,.602;.7674,.4741,-1.93;.9017,1.2282,-1.3334;-.1993,.3387,-1.9093;1.7018,-1.238,.0858;2.1967,-.5786,.6146;1.3863,-.7231,-.6856; 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 568 RIJ-ON(X) (HFX calculated with O(N)) on functions 568 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 80 Dim 152 ENuc 497.6205117048 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 3.176e-02 Time for diagonalization 0.006 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 0.015 sec 0 1 pbeh-3c DEFGRID2 loosescf smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 cpcm smd true smdsolvent "WATER" 127.99519999999998 AuxInfo=1/0/N:1;12;14;6;8;16;19;22/rA:24nOHHHHOHOHHHOHOHOHHOHHOHH/rB:s1;s1;;;;s6;;s8;s6;s8;s4;s12;s5;s14;;s16;s16;;s19;s19;;s22;s22;/rC:2.8911,.8451,1.4942;2.2244,1.4626,1.1272;3.6891,1.0292,.9894;-1.6251,-2.091,.2437;-2.6543,.3383,-2.2554;-1.4299,1.2332,1.0119;-1.1317,.3601,1.331;-.5633,-1.3896,1.4594;-.4066,-1.8468,2.2915;-1.7657,1.0344,.1209;.3088,-1.3732,.9818;-2.1679,-2.3185,-.5416;-1.5756,-2.8373,-1.0951;-1.9841,.178,-1.5843;-2.1213,-.7477,-1.2759;.9264,2.3195,.2862;.8715,3.2795,.3137;.0514,1.9852,.602;.7674,.4741,-1.93;.9017,1.2282,-1.3334;-.1993,.3387,-1.9093;1.7018,-1.238,.0858;2.1967,-.5786,.6146;1.3863,-.7231,-.6856; 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 1734 GEPOL Volume 931.6476 GEPOL Surface-area 737.8968 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.3s -610.30277981 497.62051170 -1107.92329151 -1832.91571749 724.99242598 -0.06142739 -1216.76622054 606.46344074 2.00633070 40.000048073452 40.000048073452 80.000096146904 -40.087863255786 -3.575422709335 -43.663285965121 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 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 -530.2600 -530.2406 -530.2363 -530.1231 -530.0261 -529.9776 -529.8359 -529.8243 -30.5503 -30.3105 -30.2066 -30.0300 -29.9329 -29.7913 -29.5678 -29.4252 -16.2279 -16.1591 -16.0844 -15.8371 -15.8188 -15.6707 -15.6255 -15.5398 -13.4059 -12.9786 -12.7175 -12.4591 -12.2315 -11.9517 -11.8490 -11.3296 -10.1672 -10.1425 -10.1214 -10.0296 -9.9067 -9.8973 -9.8405 -9.7336 2.8644 3.9926 4.5051 4.9781 5.1905 5.9006 6.4143 7.1517 8.0179 8.3654 8.5927 8.8304 9.3000 9.4922 9.6503 9.9357 22.1820 22.4719 23.0321 23.3943 23.4583 23.7768 24.4097 24.5458 25.2811 25.3969 25.6895 26.1853 26.3552 26.7760 26.9320 27.4502 27.5975 28.2204 28.4176 28.8726 29.4519 29.8387 30.1140 30.5159 31.1161 31.2924 31.5574 32.2894 32.5715 32.7330 33.1519 33.4211 33.8269 34.4844 34.8988 36.2557 37.6857 38.0625 38.8693 39.5510 47.1848 47.5848 47.8755 48.1569 48.2028 48.3209 48.4259 48.4642 48.5022 48.5652 48.6550 48.7273 48.7623 48.8477 48.9046 48.9585 49.0063 49.0803 49.2696 49.3179 49.5668 50.5571 50.7323 50.8332 51.7452 53.2544 53.6035 53.8753 53.9596 54.6758 55.1880 55.9304 67.9050 68.3681 68.5383 68.8768 69.6769 69.8116 69.8950 70.6541 73.7230 73.7941 74.2275 74.5548 74.7721 75.1136 75.3382 75.7744 687.1270 688.4957 691.2944 693.2801 694.4547 695.1065 695.5413 696.6127 -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 O H H H H O H O H H H O H O H O H H O H H O H H -0.913651 0.460675 0.457327 0.464294 0.467889 -0.931722 0.455701 -0.904124 0.468495 0.452225 0.469003 -0.909994 0.459764 -0.901070 0.465055 -0.902912 0.467238 0.466769 -0.937857 0.445418 0.451883 -0.944164 0.448481 0.445277 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 O H H H H O H O H H H O H O H O H H O H H O H H 8.9137 0.5393 0.5427 0.5357 0.5321 8.9317 0.5443 8.9041 0.5315 0.5478 0.5310 8.9100 0.5402 8.9011 0.5349 8.9029 0.5328 0.5332 8.9379 0.5546 0.5481 8.9442 0.5515 0.5547 8.0000 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 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 -0.9137 0.4607 0.4573 0.4643 0.4679 -0.9317 0.4557 -0.9041 0.4685 0.4522 0.4690 -0.9100 0.4598 -0.9011 0.4651 -0.9029 0.4672 0.4668 -0.9379 0.4454 0.4519 -0.9442 0.4485 0.4453 1.6255 0.8118 0.7751 0.8078 0.7666 1.6156 0.8141 1.6815 0.7660 0.8146 0.8072 1.6355 0.7730 1.6765 0.8085 1.6754 0.7670 0.8081 1.5990 0.8202 0.8202 1.5992 0.8259 0.8296 1.6255 0.8118 0.7751 0.8078 0.7666 1.6156 0.8141 1.6815 0.7660 0.8146 0.8072 1.6355 0.7730 1.6765 0.8085 1.6754 0.7670 0.8081 1.5990 0.8202 0.8202 1.5992 0.8259 0.8296 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.6727 0.7768 0.1480 0.1369 0.1410 0.6667 0.7640 0.6922 0.7066 0.1722 0.1233 0.7632 0.6134 0.1081 0.1889 0.7740 0.1649 0.6414 0.1275 0.7648 0.6322 0.1036 0.7157 0.6925 0.1489 0.6788 0.6819 0 1 0 2 0 22 1 15 3 7 3 11 4 13 5 6 5 9 5 17 6 7 7 8 7 10 9 13 10 21 11 12 11 14 13 14 13 20 15 16 15 17 15 19 18 19 18 20 18 23 21 22 21 23 -0.009189480 -610.240670404679 -0.11055 -0.21337 -0.32392 0.54180 0.00886 0.55065 -0.41793 0.08004 -0.33789 0.72271 1.83699 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 O H H H H O H O H H H O H O H O H H O H H O H H 1 2 2 2 2 1 2 1 2 2 2 1 2 1 2 1 2 2 1 2 2 1 2 2 127.99519999999998 AuxInfo=1/0/N:1;12;14;6;8;16;19;22/rA:24nOHHHHOHOHHHOHOHOHHOHHOHH/rB:s1;s1;;;;s6;;s8;s6;s8;s4;s12;s5;s14;;s16;s16;;s19;s19;;s22;s22;/rC:2.8913,.8454,1.4946;2.2241,1.4627,1.1283;3.689,1.0301,.9896;-1.6313,-2.0889,.2451;-2.654,.3386,-2.2551;-1.4293,1.2325,1.012;-1.1311,.3592,1.3307;-.5631,-1.3913,1.458;-.4063,-1.8478,2.2904;-1.7656,1.034,.1211;.3096,-1.3723,.9818;-2.1696,-2.3198,-.5423;-1.5732,-2.8366,-1.093;-1.9843,.1777,-1.5838;-2.1215,-.7482,-1.2761;.9265,2.3196,.2863;.8718,3.2796,.3134;.0507,1.9858,.6003;.7675,.4737,-1.9297;.9027,1.228,-1.3335;-.1994,.3401,-1.9096;1.7025,-1.2379,.0858;2.1977,-.5783,.6141;1.3872,-.7233,-.6859; 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 568 RIJ-ON(X) (HFX calculated with O(N)) on functions 568 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 80 Dim 152 ENuc 497.5920017662 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 3.176e-02 Time for diagonalization 0.007 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.010 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" 127.99519999999998 AuxInfo=1/0/N:1;12;14;6;8;16;19;22/rA:24nOHHHHOHOHHHOHOHOHHOHHOHH/rB:s1;s1;;;;s6;;s8;s6;s8;s4;s12;s5;s14;;s16;s16;;s19;s19;;s22;s22;/rC:2.8913,.8454,1.4946;2.2241,1.4627,1.1283;3.689,1.0301,.9896;-1.6313,-2.0889,.2451;-2.654,.3386,-2.2551;-1.4293,1.2325,1.012;-1.1311,.3592,1.3307;-.5631,-1.3913,1.458;-.4063,-1.8478,2.2904;-1.7656,1.034,.1211;.3096,-1.3723,.9818;-2.1696,-2.3198,-.5423;-1.5732,-2.8366,-1.093;-1.9843,.1777,-1.5838;-2.1215,-.7482,-1.2761;.9265,2.3196,.2863;.8718,3.2796,.3134;.0507,1.9858,.6003;.7675,.4737,-1.9297;.9027,1.228,-1.3335;-.1994,.3401,-1.9096;1.7025,-1.2379,.0858;2.1977,-.5783,.6141;1.3872,-.7233,-.6859; 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 1736 GEPOL Volume 931.6633 GEPOL Surface-area 737.8950 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.3s -610.30280721 497.59200177 -1107.89480898 -1832.85710757 724.96229859 -0.06138087 -1216.76652096 606.46371375 2.00633029 40.000049056218 40.000049056218 80.000098112435 -40.087847588974 -3.575411614828 -43.663259203802 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 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 -530.2562 -530.2408 -530.2346 -530.1293 -530.0265 -529.9788 -529.8359 -529.8258 -30.5501 -30.3106 -30.2059 -30.0300 -29.9340 -29.7917 -29.5681 -29.4254 -16.2272 -16.1574 -16.0842 -15.8416 -15.8195 -15.6708 -15.6261 -15.5393 -13.4066 -12.9801 -12.7166 -12.4618 -12.2303 -11.9523 -11.8479 -11.3294 -10.1662 -10.1411 -10.1199 -10.0320 -9.9078 -9.8973 -9.8416 -9.7335 2.8641 3.9924 4.5053 4.9786 5.1922 5.9001 6.4138 7.1508 8.0183 8.3628 8.5910 8.8276 9.2994 9.4915 9.6498 9.9352 22.1735 22.4700 23.0356 23.3956 23.4594 23.7756 24.4087 24.5447 25.2772 25.3962 25.6879 26.1824 26.3557 26.7752 26.9316 27.4475 27.5934 28.2251 28.4202 28.8710 29.4521 29.8405 30.1098 30.5175 31.1126 31.2969 31.5580 32.2916 32.5730 32.7274 33.1478 33.4192 33.8327 34.4847 34.8941 36.2603 37.6862 38.0614 38.8644 39.5491 47.1811 47.5864 47.8738 48.1571 48.2029 48.3197 48.4262 48.4666 48.5027 48.5636 48.6532 48.7257 48.7612 48.8476 48.9029 48.9571 49.0060 49.0822 49.2707 49.3202 49.5658 50.5542 50.7317 50.8294 51.7463 53.2548 53.6030 53.8781 53.9652 54.6754 55.1911 55.9280 67.9026 68.3452 68.5333 68.8691 69.6823 69.8051 69.8963 70.6556 73.7275 73.7898 74.2308 74.5433 74.7641 75.1190 75.3429 75.7928 687.1245 688.4951 691.2919 693.2757 694.4522 695.1008 695.5374 696.6132 -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 O H H H H O H O H H H O H O H O H H O H H O H H -0.913661 0.460661 0.457337 0.464246 0.467891 -0.931718 0.455694 -0.904117 0.468478 0.452247 0.468956 -0.910073 0.459833 -0.901008 0.465048 -0.902924 0.467219 0.466768 -0.937808 0.445422 0.451898 -0.944168 0.448486 0.445293 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 O H H H H O H O H H H O H O H O H H O H H O H H 8.9137 0.5393 0.5427 0.5358 0.5321 8.9317 0.5443 8.9041 0.5315 0.5478 0.5310 8.9101 0.5402 8.9010 0.5350 8.9029 0.5328 0.5332 8.9378 0.5546 0.5481 8.9442 0.5515 0.5547 8.0000 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 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 -0.9137 0.4607 0.4573 0.4642 0.4679 -0.9317 0.4557 -0.9041 0.4685 0.4522 0.4690 -0.9101 0.4598 -0.9010 0.4650 -0.9029 0.4672 0.4668 -0.9378 0.4454 0.4519 -0.9442 0.4485 0.4453 1.6254 0.8118 0.7751 0.8079 0.7666 1.6156 0.8141 1.6815 0.7660 0.8146 0.8073 1.6354 0.7730 1.6766 0.8085 1.6753 0.7670 0.8081 1.5991 0.8201 0.8202 1.5992 0.8259 0.8296 1.6254 0.8118 0.7751 0.8079 0.7666 1.6156 0.8141 1.6815 0.7660 0.8146 0.8073 1.6354 0.7730 1.6766 0.8085 1.6753 0.7670 0.8081 1.5991 0.8201 0.8202 1.5992 0.8259 0.8296 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.6727 0.7768 0.1480 0.1369 0.1410 0.6667 0.7640 0.6923 0.7066 0.1722 0.1232 0.7632 0.6135 0.1081 0.1889 0.7739 0.1648 0.6415 0.1274 0.7648 0.6322 0.1036 0.7157 0.6925 0.1489 0.6789 0.6819 0 1 0 2 0 22 1 15 3 7 3 11 4 13 5 6 5 9 5 17 6 7 7 8 7 10 9 13 10 21 11 12 11 14 13 14 13 20 15 16 15 17 15 19 18 19 18 20 18 23 21 22 21 23 -0.009188730 -610.240704251692 -0.11056 -0.21320 -0.32377 0.55156 0.00920 0.56077 -0.41673 0.07924 -0.33749 0.73019 1.85600 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 O H H H H O H O H H H O H O H O H H O H H O H H 1 2 2 2 2 1 2 1 2 2 2 1 2 1 2 1 2 2 1 2 2 1 2 2 127.99519999999998 AuxInfo=1/0/N:1;12;14;6;8;16;19;22/rA:24nOHHHHOHOHHHOHOHOHHOHHOHH/rB:s1;s1;;;;s6;;s8;s6;s8;s4;s12;s5;s14;;s16;s16;;s19;s19;;s22;s22;/rC:2.8907,.8467,1.4957;2.224,1.4638,1.1284;3.689,1.031,.9915;-1.6324,-2.0894,.2458;-2.6537,.3389,-2.2549;-1.4289,1.2318,1.0115;-1.1309,.3586,1.3306;-.5619,-1.392,1.4569;-.4054,-1.849,2.289;-1.7647,1.0331,.1204;.3106,-1.3737,.9803;-2.1728,-2.3192,-.5405;-1.5795,-2.8381,-1.0926;-1.9835,.1775,-1.5842;-2.1218,-.7481,-1.2756;.9262,2.3201,.2857;.8709,3.28,.3131;.0511,1.9856,.6007;.7686,.4741,-1.93;.903,1.2284,-1.3336;-.1982,.3394,-1.9098;1.7042,-1.2373,.0857;2.1985,-.5775,.6146;1.3889,-.7227,-.6861; 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 568 RIJ-ON(X) (HFX calculated with O(N)) on functions 568 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 80 Dim 152 ENuc 497.5579910599 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 3.178e-02 Time for diagonalization 0.006 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 0.016 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" 127.99519999999998 AuxInfo=1/0/N:1;12;14;6;8;16;19;22/rA:24nOHHHHOHOHHHOHOHOHHOHHOHH/rB:s1;s1;;;;s6;;s8;s6;s8;s4;s12;s5;s14;;s16;s16;;s19;s19;;s22;s22;/rC:2.8907,.8467,1.4957;2.224,1.4638,1.1284;3.689,1.031,.9915;-1.6324,-2.0894,.2458;-2.6537,.3389,-2.2549;-1.4289,1.2318,1.0115;-1.1309,.3586,1.3306;-.5619,-1.392,1.4569;-.4054,-1.849,2.289;-1.7647,1.0331,.1204;.3106,-1.3737,.9803;-2.1728,-2.3192,-.5405;-1.5795,-2.8381,-1.0926;-1.9835,.1775,-1.5842;-2.1218,-.7481,-1.2756;.9262,2.3201,.2857;.8709,3.28,.3131;.0511,1.9856,.6007;.7686,.4741,-1.93;.903,1.2284,-1.3336;-.1982,.3394,-1.9098;1.7042,-1.2373,.0857;2.1985,-.5775,.6146;1.3889,-.7227,-.6861; 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 1735 GEPOL Volume 931.6862 GEPOL Surface-area 737.9055 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.3s -610.30277763 497.55799106 -1107.86076869 -1832.79141722 724.93064853 -0.06139301 -1216.76551673 606.46273910 2.00633186 40.000048662012 40.000048662012 80.000097324023 -40.087852114943 -3.575404247677 -43.663256362621 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 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 -530.2582 -530.2423 -530.2367 -530.1179 -530.0256 -529.9776 -529.8358 -529.8245 -30.5492 -30.3096 -30.2061 -30.0296 -29.9317 -29.7914 -29.5675 -29.4253 -16.2269 -16.1572 -16.0844 -15.8415 -15.8192 -15.6702 -15.6258 -15.5394 -13.4060 -12.9795 -12.7160 -12.4582 -12.2306 -11.9514 -11.8477 -11.3288 -10.1668 -10.1415 -10.1205 -10.0284 -9.9071 -9.8972 -9.8412 -9.7332 2.8646 3.9920 4.5052 4.9789 5.1918 5.8990 6.4139 7.1511 8.0176 8.3642 8.5904 8.8279 9.2985 9.4906 9.6491 9.9355 22.1746 22.4709 23.0372 23.3958 23.4604 23.7761 24.4095 24.5460 25.2792 25.3965 25.6883 26.1819 26.3556 26.7759 26.9315 27.4464 27.5934 28.2266 28.4170 28.8687 29.4523 29.8409 30.1105 30.5156 31.1128 31.2974 31.5530 32.2913 32.5713 32.7325 33.1482 33.4196 33.8292 34.4831 34.8947 36.2560 37.6799 38.0605 38.8657 39.5501 47.1803 47.5848 47.8747 48.1578 48.2040 48.3202 48.4274 48.4674 48.5025 48.5635 48.6532 48.7255 48.7619 48.8477 48.9036 48.9581 49.0066 49.0831 49.2712 49.3223 49.5663 50.5554 50.7340 50.8315 51.7457 53.2546 53.6033 53.8784 53.9649 54.6779 55.1895 55.9292 67.9020 68.3473 68.5348 68.8699 69.6772 69.8026 69.8940 70.6525 73.7243 73.7907 74.2285 74.5422 74.7642 75.1179 75.3408 75.7908 687.1250 688.4945 691.2941 693.2758 694.4493 695.1002 695.5382 696.6113 -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 O H H H H O H O H H H O H O H O H H O H H O H H -0.913659 0.460670 0.457328 0.464293 0.467908 -0.931719 0.455669 -0.904133 0.468473 0.452256 0.468929 -0.910048 0.459782 -0.901008 0.465025 -0.902923 0.467225 0.466763 -0.937800 0.445435 0.451892 -0.944145 0.448474 0.445312 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 O H H H H O H O H H H O H O H O H H O H H O H H 8.9137 0.5393 0.5427 0.5357 0.5321 8.9317 0.5443 8.9041 0.5315 0.5477 0.5311 8.9100 0.5402 8.9010 0.5350 8.9029 0.5328 0.5332 8.9378 0.5546 0.5481 8.9441 0.5515 0.5547 8.0000 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 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 -0.9137 0.4607 0.4573 0.4643 0.4679 -0.9317 0.4557 -0.9041 0.4685 0.4523 0.4689 -0.9100 0.4598 -0.9010 0.4650 -0.9029 0.4672 0.4668 -0.9378 0.4454 0.4519 -0.9441 0.4485 0.4453 1.6254 0.8118 0.7751 0.8078 0.7665 1.6156 0.8141 1.6815 0.7660 0.8146 0.8073 1.6355 0.7730 1.6766 0.8085 1.6753 0.7670 0.8081 1.5991 0.8201 0.8202 1.5992 0.8259 0.8296 1.6254 0.8118 0.7751 0.8078 0.7665 1.6156 0.8141 1.6815 0.7660 0.8146 0.8073 1.6355 0.7730 1.6766 0.8085 1.6753 0.7670 0.8081 1.5991 0.8201 0.8202 1.5992 0.8259 0.8296 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.6727 0.7768 0.1480 0.1369 0.1409 0.6667 0.7640 0.6923 0.7065 0.1722 0.1232 0.7632 0.6135 0.1082 0.1889 0.7740 0.1648 0.6415 0.1273 0.7648 0.6323 0.1036 0.7157 0.6926 0.1489 0.6789 0.6819 0 1 0 2 0 22 1 15 3 7 3 11 4 13 5 6 5 9 5 17 6 7 7 8 7 10 9 13 10 21 11 12 11 14 13 14 13 20 15 16 15 17 15 19 18 19 18 20 18 23 21 22 21 23 -0.009186984 -610.240676941068 -0.11294 -0.21324 -0.32618 0.54695 0.00884 0.55579 -0.41614 0.07909 -0.33705 0.72726 1.84854 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 O H H H H O H O H H H O H O H O H H O H H O H H 1 2 2 2 2 1 2 1 2 2 2 1 2 1 2 1 2 2 1 2 2 1 2 2 127.99519999999998 AuxInfo=1/0/N:1;12;14;6;8;16;19;22/rA:24nOHHHHOHOHHHOHOHOHHOHHOHH/rB:s1;s1;;;;s6;;s8;s6;s8;s4;s12;s5;s14;;s16;s16;;s19;s19;;s22;s22;/rC:2.8909,.8478,1.4971;2.223,1.4647,1.1315;3.6887,1.0345,.993;-1.6346,-2.0894,.2461;-2.6536,.3403,-2.2538;-1.4282,1.2305,1.0111;-1.1285,.3575,1.3291;-.5609,-1.394,1.455;-.4043,-1.851,2.2872;-1.7645,1.0319,.1201;.3122,-1.3738,.9795;-2.1779,-2.3181,-.5385;-1.5886,-2.8417,-1.0906;-1.9827,.177,-1.5842;-2.1219,-.7487,-1.2767;.9264,2.3205,.2861;.8704,3.2805,.3117;.0504,1.9862,.5987;.77,.4743,-1.93;.9048,1.2285,-1.3337;-.1968,.3403,-1.9101;1.7063,-1.2365,.0856;2.2006,-.5766,.6143;1.3906,-.7222,-.6861; 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 568 RIJ-ON(X) (HFX calculated with O(N)) on functions 568 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 80 Dim 152 ENuc 497.5023113559 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 3.178e-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 0.010 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" 127.99519999999998 AuxInfo=1/0/N:1;12;14;6;8;16;19;22/rA:24nOHHHHOHOHHHOHOHOHHOHHOHH/rB:s1;s1;;;;s6;;s8;s6;s8;s4;s12;s5;s14;;s16;s16;;s19;s19;;s22;s22;/rC:2.8909,.8478,1.4971;2.223,1.4647,1.1315;3.6887,1.0345,.993;-1.6346,-2.0894,.2461;-2.6536,.3403,-2.2538;-1.4282,1.2305,1.0111;-1.1285,.3575,1.3291;-.5609,-1.394,1.455;-.4043,-1.851,2.2872;-1.7645,1.0319,.1201;.3122,-1.3738,.9795;-2.1779,-2.3181,-.5385;-1.5886,-2.8417,-1.0906;-1.9827,.177,-1.5842;-2.1219,-.7487,-1.2767;.9264,2.3205,.2861;.8704,3.2805,.3117;.0504,1.9862,.5987;.77,.4743,-1.93;.9048,1.2285,-1.3337;-.1968,.3403,-1.9101;1.7063,-1.2365,.0856;2.2006,-.5766,.6143;1.3906,-.7222,-.6861; 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 1736 GEPOL Volume 931.7185 GEPOL Surface-area 737.9528 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.3s -610.30278867 497.50231136 -1107.80510002 -1832.68363191 724.87853189 -0.06139790 -1216.76567545 606.46288678 2.00633164 40.000049066495 40.000049066495 80.000098132990 -40.087796664696 -3.575393822939 -43.663190487634 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 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 -530.2563 -530.2405 -530.2334 -530.1250 -530.0274 -529.9781 -529.8364 -529.8274 -30.5489 -30.3092 -30.2054 -30.0296 -29.9327 -29.7921 -29.5676 -29.4259 -16.2266 -16.1561 -16.0836 -15.8436 -15.8193 -15.6703 -15.6266 -15.5395 -13.4055 -12.9797 -12.7165 -12.4596 -12.2301 -11.9515 -11.8465 -11.3290 -10.1658 -10.1407 -10.1191 -10.0307 -9.9080 -9.8977 -9.8419 -9.7342 2.8653 3.9915 4.5054 4.9800 5.1907 5.8970 6.4143 7.1492 8.0164 8.3655 8.5902 8.8258 9.2980 9.4900 9.6491 9.9354 22.1776 22.4683 23.0358 23.3977 23.4622 23.7778 24.4066 24.5448 25.2803 25.3958 25.6894 26.1808 26.3561 26.7756 26.9307 27.4419 27.5932 28.2289 28.4117 28.8672 29.4516 29.8418 30.1116 30.5138 31.1107 31.2971 31.5509 32.2939 32.5697 32.7363 33.1466 33.4146 33.8240 34.4823 34.8915 36.2597 37.6757 38.0575 38.8647 39.5487 47.1826 47.5841 47.8746 48.1571 48.2048 48.3198 48.4278 48.4691 48.5030 48.5622 48.6526 48.7238 48.7629 48.8475 48.9026 48.9579 49.0064 49.0838 49.2709 49.3215 49.5658 50.5580 50.7323 50.8288 51.7450 53.2537 53.6038 53.8822 53.9654 54.6767 55.1924 55.9261 67.9017 68.3517 68.5309 68.8636 69.6798 69.8009 69.8953 70.6505 73.7156 73.7856 74.2285 74.5437 74.7673 75.1196 75.3419 75.7878 687.1246 688.4915 691.2949 693.2707 694.4450 695.0988 695.5399 696.6086 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 O H H H H O H O H H H O H O H O H H O H H O H H -0.913649 0.460635 0.457351 0.464340 0.467895 -0.931745 0.455645 -0.904116 0.468459 0.452259 0.468928 -0.910153 0.459802 -0.900987 0.465034 -0.902933 0.467198 0.466754 -0.937736 0.445444 0.451911 -0.944138 0.448470 0.445331 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 O H H H H O H O H H H O H O H O H H O H H O H H 8.9136 0.5394 0.5426 0.5357 0.5321 8.9317 0.5444 8.9041 0.5315 0.5477 0.5311 8.9102 0.5402 8.9010 0.5350 8.9029 0.5328 0.5332 8.9377 0.5546 0.5481 8.9441 0.5515 0.5547 8.0000 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 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 -0.9136 0.4606 0.4574 0.4643 0.4679 -0.9317 0.4556 -0.9041 0.4685 0.4523 0.4689 -0.9102 0.4598 -0.9010 0.4650 -0.9029 0.4672 0.4668 -0.9377 0.4454 0.4519 -0.9441 0.4485 0.4453 1.6254 0.8118 0.7751 0.8078 0.7665 1.6156 0.8141 1.6815 0.7660 0.8147 0.8073 1.6353 0.7730 1.6766 0.8085 1.6753 0.7670 0.8081 1.5992 0.8201 0.8201 1.5992 0.8259 0.8295 1.6254 0.8118 0.7751 0.8078 0.7665 1.6156 0.8141 1.6815 0.7660 0.8147 0.8073 1.6353 0.7730 1.6766 0.8085 1.6753 0.7670 0.8081 1.5992 0.8201 0.8201 1.5992 0.8259 0.8295 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.6728 0.7768 0.1479 0.1368 0.1409 0.6667 0.7640 0.6924 0.7064 0.1722 0.1231 0.7633 0.6136 0.1084 0.1889 0.7740 0.1648 0.6415 0.1272 0.7648 0.6322 0.1036 0.7157 0.6927 0.1489 0.6789 0.6819 0 1 0 2 0 22 1 15 3 7 3 11 4 13 5 6 5 9 5 17 6 7 7 8 7 10 9 13 10 21 11 12 11 14 13 14 13 20 15 16 15 17 15 19 18 19 18 20 18 23 21 22 21 23 -0.009184320 -610.240696677622 -0.11659 -0.21317 -0.32976 0.54798 0.00880 0.55678 -0.41985 0.07858 -0.34126 0.73158 1.85952 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 O H H H H O H O H H H O H O H O H H O H H O H H 1 2 2 2 2 1 2 1 2 2 2 1 2 1 2 1 2 2 1 2 2 1 2 2 127.99519999999998 AuxInfo=1/0/N:1;12;14;6;8;16;19;22/rA:24nOHHHHOHOHHHOHOHOHHOHHOHH/rB:s1;s1;;;;s6;;s8;s6;s8;s4;s12;s5;s14;;s16;s16;;s19;s19;;s22;s22;/rC:2.8909,.8478,1.4971;2.223,1.4647,1.1315;3.6887,1.0345,.993;-1.6346,-2.0894,.2461;-2.6536,.3403,-2.2538;-1.4282,1.2305,1.0111;-1.1285,.3575,1.3291;-.5609,-1.394,1.455;-.4043,-1.851,2.2872;-1.7645,1.0319,.1201;.3122,-1.3738,.9795;-2.1779,-2.3181,-.5385;-1.5886,-2.8417,-1.0906;-1.9827,.177,-1.5842;-2.1219,-.7487,-1.2767;.9264,2.3205,.2861;.8704,3.2805,.3117;.0504,1.9862,.5987;.77,.4743,-1.93;.9048,1.2285,-1.3337;-.1968,.3403,-1.9101;1.7063,-1.2365,.0856;2.2006,-.5766,.6143;1.3906,-.7222,-.6861; 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 568 RIJ-ON(X) (HFX calculated with O(N)) on functions 568 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 80 Dim 152 ENuc 497.5023113559 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 3.178e-02 Time for diagonalization 0.006 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 0.014 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" 127.99519999999998 AuxInfo=1/0/N:1;12;14;6;8;16;19;22/rA:24nOHHHHOHOHHHOHOHOHHOHHOHH/rB:s1;s1;;;;s6;;s8;s6;s8;s4;s12;s5;s14;;s16;s16;;s19;s19;;s22;s22;/rC:2.8909,.8478,1.4971;2.223,1.4647,1.1315;3.6887,1.0345,.993;-1.6346,-2.0894,.2461;-2.6536,.3403,-2.2538;-1.4282,1.2305,1.0111;-1.1285,.3575,1.3291;-.5609,-1.394,1.455;-.4043,-1.851,2.2872;-1.7645,1.0319,.1201;.3122,-1.3738,.9795;-2.1779,-2.3181,-.5385;-1.5886,-2.8417,-1.0906;-1.9827,.177,-1.5842;-2.1219,-.7487,-1.2767;.9264,2.3205,.2861;.8704,3.2805,.3117;.0504,1.9862,.5987;.77,.4743,-1.93;.9048,1.2285,-1.3337;-.1968,.3403,-1.9101;1.7063,-1.2365,.0856;2.2006,-.5766,.6143;1.3906,-.7222,-.6861; 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 1736 GEPOL Volume 931.7185 GEPOL Surface-area 737.9528 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.3s -610.30278729 497.50231136 -1107.80509865 -1832.68348844 724.87838979 -0.06140049 -1216.76556363 606.46277634 2.00633182 40.000049049230 40.000049049230 80.000098098461 -40.087812479455 -3.575394099469 -43.663206578925 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 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 -530.2578 -530.2418 -530.2369 -530.1218 -530.0251 -529.9773 -529.8359 -529.8256 -30.5490 -30.3094 -30.2057 -30.0293 -29.9322 -29.7918 -29.5676 -29.4258 -16.2267 -16.1565 -16.0839 -15.8433 -15.8192 -15.6701 -15.6264 -15.5393 -13.4057 -12.9798 -12.7165 -12.4592 -12.2300 -11.9514 -11.8463 -11.3289 -10.1662 -10.1414 -10.1196 -10.0299 -9.9077 -9.8971 -9.8418 -9.7338 2.8652 3.9914 4.5054 4.9801 5.1910 5.8970 6.4142 7.1492 8.0164 8.3655 8.5902 8.8259 9.2980 9.4900 9.6490 9.9353 22.1776 22.4683 23.0358 23.3978 23.4623 23.7779 24.4066 24.5449 25.2805 25.3960 25.6894 26.1809 26.3562 26.7758 26.9309 27.4419 27.5934 28.2289 28.4118 28.8672 29.4514 29.8419 30.1116 30.5137 31.1107 31.2975 31.5507 32.2939 32.5697 32.7367 33.1463 33.4144 33.8238 34.4822 34.8915 36.2597 37.6757 38.0575 38.8648 39.5489 47.1826 47.5842 47.8748 48.1573 48.2048 48.3198 48.4279 48.4689 48.5027 48.5622 48.6524 48.7237 48.7629 48.8479 48.9027 48.9580 49.0066 49.0839 49.2711 49.3219 49.5661 50.5581 50.7325 50.8289 51.7448 53.2535 53.6038 53.8820 53.9652 54.6767 55.1922 55.9263 67.9019 68.3520 68.5312 68.8639 69.6796 69.8007 69.8950 70.6504 73.7157 73.7857 74.2287 74.5437 74.7674 75.1195 75.3418 75.7876 687.1246 688.4920 691.2945 693.2723 694.4453 695.0986 695.5399 696.6087 -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 O H H H H O H O H H H O H O H O H H O H H O H H -0.913625 0.460634 0.457340 0.464321 0.467900 -0.931748 0.455614 -0.904124 0.468457 0.452271 0.468931 -0.910136 0.459825 -0.900979 0.465005 -0.902957 0.467200 0.466760 -0.937701 0.445443 0.451902 -0.944127 0.448454 0.445340 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 O H H H H O H O H H H O H O H O H H O H H O H H 8.9136 0.5394 0.5427 0.5357 0.5321 8.9317 0.5444 8.9041 0.5315 0.5477 0.5311 8.9101 0.5402 8.9010 0.5350 8.9030 0.5328 0.5332 8.9377 0.5546 0.5481 8.9441 0.5515 0.5547 8.0000 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 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 -0.9136 0.4606 0.4573 0.4643 0.4679 -0.9317 0.4556 -0.9041 0.4685 0.4523 0.4689 -0.9101 0.4598 -0.9010 0.4650 -0.9030 0.4672 0.4668 -0.9377 0.4454 0.4519 -0.9441 0.4485 0.4453 1.6255 0.8118 0.7751 0.8078 0.7665 1.6156 0.8141 1.6814 0.7660 0.8147 0.8073 1.6354 0.7730 1.6766 0.8086 1.6753 0.7670 0.8081 1.5992 0.8201 0.8201 1.5992 0.8259 0.8295 1.6255 0.8118 0.7751 0.8078 0.7665 1.6156 0.8141 1.6814 0.7660 0.8147 0.8073 1.6354 0.7730 1.6766 0.8086 1.6753 0.7670 0.8081 1.5992 0.8201 0.8201 1.5992 0.8259 0.8295 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.6728 0.7768 0.1479 0.1368 0.1409 0.6667 0.7640 0.6924 0.7063 0.1722 0.1231 0.7633 0.6136 0.1084 0.1889 0.7739 0.1648 0.6416 0.1271 0.7648 0.6322 0.1036 0.7157 0.6927 0.1489 0.6790 0.6818 0 1 0 2 0 22 1 15 3 7 3 11 4 13 5 6 5 9 5 17 6 7 7 8 7 10 9 13 10 21 11 12 11 14 13 14 13 20 15 16 15 17 15 19 18 19 18 20 18 23 21 22 21 23 -0.009184320 -610.240695304029 -0.11659 -0.21300 -0.32960 0.54798 0.00864 0.55662 -0.41985 0.07842 -0.34143 0.73146 1.85922