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 O H H H O H O H H H O H O H H O H H O H H 1 2 2 2 1 2 1 2 2 2 1 2 1 2 2 1 2 2 1 2 2 111.99579999999999 AuxInfo=1/0/N:1;11;5;7;13;16;19/rA:21nOHHHOHOHHHOHOHHOHHOHH/rB:s1;s1;;;s5;;s7;s5;s7;s4;s11;;s13;s13;;s16;s16;;s19;s19;/rC:.2329,2.4586,-1.4857;.9241,2.0237,-.9328;.3838,2.1128,-2.3707;-.6096,1.1442,2.5891;-1.7212,.9331,-.433;-2.5707,1.3842,-.4284;-.6003,-2.1489,1.9521;-1.4823,-2.3127,2.2988;-1.0864,1.5394,-.8843;-.4795,-1.1823,2.0414;-.2983,.5864,1.87;-.9053,.7604,1.1173;-.9445,-1.7752,-.8129;-1.3035,-.8717,-.789;-.8653,-2.0143,.1316;1.7219,-1.3116,-1.1949;2.1311,-1.9335,-.586;.7575,-1.4845,-1.1059;1.9384,1.0874,.1295;1.9063,.2312,-.3509;1.2961,.9737,.8495; 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 497 RIJ-ON(X) (HFX calculated with O(N)) on functions 497 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 70 Dim 133 ENuc 392.1415251457 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 3.424e-02 Time for diagonalization 0.005 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.005 sec Total time needed 0.010 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" 111.99579999999999 AuxInfo=1/0/N:1;11;5;7;13;16;19/rA:21nOHHHOHOHHHOHOHHOHHOHH/rB:s1;s1;;;s5;;s7;s5;s7;s4;s11;;s13;s13;;s16;s16;;s19;s19;/rC:.2329,2.4586,-1.4857;.9241,2.0237,-.9328;.3838,2.1128,-2.3707;-.6096,1.1442,2.5891;-1.7212,.9331,-.433;-2.5707,1.3842,-.4284;-.6003,-2.1489,1.9521;-1.4823,-2.3127,2.2988;-1.0864,1.5394,-.8843;-.4795,-1.1823,2.0414;-.2983,.5864,1.87;-.9053,.7604,1.1173;-.9445,-1.7752,-.8129;-1.3035,-.8717,-.789;-.8653,-2.0143,.1316;1.7219,-1.3116,-1.1949;2.1311,-1.9335,-.586;.7575,-1.4845,-1.1059;1.9384,1.0874,.1295;1.9063,.2312,-.3509;1.2961,.9737,.8495; 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 1522 GEPOL Volume 816.2099 GEPOL Surface-area 657.3871 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.2s -534.01018765 392.14152515 -926.15171279 -1517.10000124 590.94828845 -0.06476255 -1064.68252292 530.67233527 2.00628986 34.999975909009 34.999975909009 69.999951818017 -35.078732178489 -3.126398449059 -38.205130627548 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 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 -530.3669 -530.3262 -530.0694 -530.0256 -529.9884 -529.8589 -529.8045 -30.5838 -30.2251 -30.1436 -30.0153 -29.9020 -29.5446 -29.4640 -16.4008 -16.0719 -15.8218 -15.7915 -15.7449 -15.6424 -15.5690 -13.2009 -12.8327 -12.5792 -12.2213 -12.1903 -11.9813 -11.5549 -10.2642 -10.1477 -10.0328 -9.9277 -9.8803 -9.7791 -9.7375 2.9215 4.3600 4.5430 4.9726 5.1512 6.5337 6.5850 8.0381 8.2724 8.9060 8.9149 9.2351 9.4807 9.7485 22.4246 22.8182 23.2122 23.5328 23.8270 23.9896 24.3719 25.1440 25.6791 25.9377 26.3179 26.4874 27.0083 27.0409 27.8377 27.9501 28.5239 28.5695 29.0771 30.0082 30.7660 30.9714 31.3856 31.6409 32.0837 32.2736 32.7603 33.2531 33.6414 34.0616 35.1265 36.2051 37.4925 38.9137 39.3096 47.0165 47.2701 48.1255 48.2372 48.2808 48.3785 48.4413 48.4775 48.5291 48.6244 48.6726 48.7934 48.8988 48.9481 49.0356 49.1619 49.3969 49.4636 49.5027 50.0724 50.9664 51.9728 53.4280 53.5418 53.8995 54.2187 54.9718 55.3196 68.0283 68.4982 68.7016 69.1488 69.3770 69.9726 70.5083 73.4557 73.9803 74.1522 74.4250 74.8627 75.2182 75.3109 686.8148 689.0624 691.8876 693.5540 694.9431 695.4225 696.3615 -0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 O H H H O H O H H H O H O H H O H H O H H -0.914170 0.456978 0.459201 0.469921 -0.898763 0.470881 -0.913257 0.456831 0.467950 0.459141 -0.893936 0.469579 -0.938583 0.453218 0.445714 -0.916390 0.456200 0.454777 -0.942173 0.449904 0.446979 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 O H H H O H O H H H O H O H H O H H O H H 8.9142 0.5430 0.5408 0.5301 8.8988 0.5291 8.9133 0.5432 0.5320 0.5409 8.8939 0.5304 8.9386 0.5468 0.5543 8.9164 0.5438 0.5452 8.9422 0.5501 0.5530 8.0000 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 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 -0.9142 0.4570 0.4592 0.4699 -0.8988 0.4709 -0.9133 0.4568 0.4680 0.4591 -0.8939 0.4696 -0.9386 0.4532 0.4457 -0.9164 0.4562 0.4548 -0.9422 0.4499 0.4470 1.6288 0.8195 0.7735 0.7648 1.6839 0.7638 1.6232 0.7760 0.8064 0.8126 1.6891 0.8012 1.6033 0.8141 0.8278 1.6209 0.7759 0.8229 1.5984 0.8256 0.8194 1.6288 0.8195 0.7735 0.7648 1.6839 0.7638 1.6232 0.7760 0.8064 0.8126 1.6891 0.8012 1.6033 0.8141 0.8278 1.6209 0.7759 0.8229 1.5984 0.8256 0.8194 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.6522 0.7746 0.1706 0.1682 0.7631 0.7615 0.6333 0.1452 0.1077 0.7773 0.6770 0.1409 0.1341 0.6487 0.1076 0.7061 0.6872 0.1649 0.7769 0.6579 0.1542 0.6715 0.7123 0 1 0 2 0 8 1 18 3 10 4 5 4 8 4 11 4 13 6 7 6 9 6 14 9 10 10 11 10 20 12 13 12 14 12 17 15 16 15 17 15 19 18 19 18 20 -0.007511017 -533.958430808235 -2.13225 -0.24646 -2.37871 0.59187 0.17632 0.76819 1.27313 0.13688 1.41001 2.86993 7.29479 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 O H H H O H O H H H O H O H H O H H O H H 1 2 2 2 1 2 1 2 2 2 1 2 1 2 2 1 2 2 1 2 2 111.99579999999999 AuxInfo=1/0/N:1;11;5;7;13;16;19/rA:21nOHHHOHOHHHOHOHHOHHOHH/rB:s1;s1;;;s5;;s7;s5;s7;s4;s11;;s13;s13;;s16;s16;;s19;s19;/rC:.2318,2.4584,-1.4874;.9211,2.0267,-.9292;.3878,2.1127,-2.3719;-.6062,1.147,2.5876;-1.7197,.9314,-.434;-2.5701,1.3815,-.4284;-.6029,-2.1492,1.9535;-1.4894,-2.312,2.2895;-1.0845,1.5412,-.8819;-.483,-1.1821,2.0454;-.2981,.585,1.8695;-.9056,.7584,1.1166;-.943,-1.7772,-.8077;-1.3024,-.8738,-.7866;-.864,-2.0141,.1375;1.7181,-1.3073,-1.1977;2.1377,-1.9296,-.5952;.7552,-1.4876,-1.0999;1.9378,1.0876,.1272;1.9061,.2306,-.3518;1.2984,.9731,.8499; 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 497 RIJ-ON(X) (HFX calculated with O(N)) on functions 497 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 70 Dim 133 ENuc 392.2417273178 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 3.418e-02 Time for diagonalization 0.005 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.006 sec Total time needed 0.011 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" 111.99579999999999 AuxInfo=1/0/N:1;11;5;7;13;16;19/rA:21nOHHHOHOHHHOHOHHOHHOHH/rB:s1;s1;;;s5;;s7;s5;s7;s4;s11;;s13;s13;;s16;s16;;s19;s19;/rC:.2318,2.4584,-1.4874;.9211,2.0267,-.9292;.3878,2.1127,-2.3719;-.6062,1.147,2.5876;-1.7197,.9314,-.434;-2.5701,1.3815,-.4284;-.6029,-2.1492,1.9535;-1.4894,-2.312,2.2895;-1.0845,1.5412,-.8819;-.483,-1.1821,2.0454;-.2981,.585,1.8695;-.9056,.7584,1.1166;-.943,-1.7772,-.8077;-1.3024,-.8738,-.7866;-.864,-2.0141,.1375;1.7181,-1.3073,-1.1977;2.1377,-1.9296,-.5952;.7552,-1.4876,-1.0999;1.9378,1.0876,.1272;1.9061,.2306,-.3518;1.2984,.9731,.8499; 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 1522 GEPOL Volume 816.0100 GEPOL Surface-area 657.0591 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.2s -534.01028262 392.24172732 -926.25200994 -1517.31062768 591.05861774 -0.06472382 -1064.67419392 530.66391130 2.00630601 34.999975206983 34.999975206983 69.999950413966 -35.077809945105 -3.126460714159 -38.204270659264 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 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 -530.3646 -530.3231 -530.0742 -530.0275 -529.9814 -529.8566 -529.8022 -30.5783 -30.2205 -30.1385 -30.0108 -29.8979 -29.5397 -29.4574 -16.3959 -16.0670 -15.8210 -15.7864 -15.7367 -15.6435 -15.5689 -13.1985 -12.8329 -12.5801 -12.2203 -12.1858 -11.9794 -11.5516 -10.2613 -10.1443 -10.0321 -9.9263 -9.8764 -9.7775 -9.7346 2.9236 4.3608 4.5423 4.9698 5.1471 6.5392 6.5835 8.0388 8.2709 8.9045 8.9325 9.2362 9.4847 9.7621 22.4131 22.8209 23.2088 23.5309 23.8218 23.9815 24.3673 25.1321 25.6755 25.9296 26.3133 26.4825 27.0006 27.0477 27.8280 27.9475 28.5202 28.5705 29.0842 30.0108 30.7726 30.9935 31.4037 31.6501 32.0851 32.2761 32.7713 33.2550 33.6547 34.0633 35.1183 36.2012 37.4840 38.8972 39.3252 47.0178 47.2789 48.1292 48.2430 48.2864 48.3827 48.4447 48.4815 48.5347 48.6279 48.6762 48.7977 48.9011 48.9484 49.0374 49.1637 49.4020 49.4680 49.5044 50.0754 50.9645 51.9638 53.4182 53.5318 53.8881 54.2218 54.9567 55.3122 68.0473 68.5128 68.6827 69.1540 69.3775 69.9609 70.5138 73.4607 73.9887 74.1635 74.4307 74.8403 75.2384 75.3556 686.8180 689.0658 691.9049 693.5548 694.9657 695.4497 696.3846 -0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 O H H H O H O H H H O H O H H O H H O H H -0.914265 0.457127 0.459269 0.469899 -0.898876 0.470797 -0.912957 0.456929 0.468007 0.459200 -0.893905 0.469493 -0.938829 0.453233 0.445886 -0.916591 0.456120 0.454886 -0.942266 0.449936 0.446909 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 O H H H O H O H H H O H O H H O H H O H H 8.9143 0.5429 0.5407 0.5301 8.8989 0.5292 8.9130 0.5431 0.5320 0.5408 8.8939 0.5305 8.9388 0.5468 0.5541 8.9166 0.5439 0.5451 8.9423 0.5501 0.5531 8.0000 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 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 -0.9143 0.4571 0.4593 0.4699 -0.8989 0.4708 -0.9130 0.4569 0.4680 0.4592 -0.8939 0.4695 -0.9388 0.4532 0.4459 -0.9166 0.4561 0.4549 -0.9423 0.4499 0.4469 1.6288 0.8194 0.7735 0.7648 1.6838 0.7638 1.6241 0.7758 0.8064 0.8125 1.6891 0.8013 1.6032 0.8141 0.8277 1.6207 0.7759 0.8228 1.5984 0.8257 0.8194 1.6288 0.8194 0.7735 0.7648 1.6838 0.7638 1.6241 0.7758 0.8064 0.8125 1.6891 0.8013 1.6032 0.8141 0.8277 1.6207 0.7759 0.8228 1.5984 0.8257 0.8194 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.6518 0.7745 0.1710 0.1684 0.7631 0.7616 0.6328 0.1454 0.1077 0.7772 0.6769 0.1420 0.1342 0.6485 0.1074 0.7060 0.6862 0.1657 0.7769 0.6570 0.1548 0.6710 0.7125 0 1 0 2 0 8 1 18 3 10 4 5 4 8 4 11 4 13 6 7 6 9 6 14 9 10 10 11 10 20 12 13 12 14 12 17 15 16 15 17 15 19 18 19 18 20 -0.007513622 -533.958441154091 -2.11988 -0.24644 -2.36633 0.59471 0.17511 0.76982 1.27746 0.13688 1.41434 2.86225 7.27527 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 O H H H O H O H H H O H O H H O H H O H H 1 2 2 2 1 2 1 2 2 2 1 2 1 2 2 1 2 2 1 2 2 111.99579999999999 AuxInfo=1/0/N:1;11;5;7;13;16;19/rA:21nOHHHOHOHHHOHOHHOHHOHH/rB:s1;s1;;;s5;;s7;s5;s7;s4;s11;;s13;s13;;s16;s16;;s19;s19;/rC:.2318,2.4584,-1.4874;.9211,2.0267,-.9292;.3878,2.1127,-2.3719;-.6062,1.147,2.5876;-1.7197,.9314,-.434;-2.5701,1.3815,-.4284;-.6029,-2.1492,1.9535;-1.4894,-2.312,2.2895;-1.0845,1.5412,-.8819;-.483,-1.1821,2.0454;-.2981,.585,1.8695;-.9056,.7584,1.1166;-.943,-1.7772,-.8077;-1.3024,-.8738,-.7866;-.864,-2.0141,.1375;1.7181,-1.3073,-1.1977;2.1377,-1.9296,-.5952;.7552,-1.4876,-1.0999;1.9378,1.0876,.1272;1.9061,.2306,-.3518;1.2984,.9731,.8499; 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 497 RIJ-ON(X) (HFX calculated with O(N)) on functions 497 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 70 Dim 133 ENuc 392.2417273178 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 3.418e-02 Time for diagonalization 0.005 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.005 sec Total time needed 0.010 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" 111.99579999999999 AuxInfo=1/0/N:1;11;5;7;13;16;19/rA:21nOHHHOHOHHHOHOHHOHHOHH/rB:s1;s1;;;s5;;s7;s5;s7;s4;s11;;s13;s13;;s16;s16;;s19;s19;/rC:.2318,2.4584,-1.4874;.9211,2.0267,-.9292;.3878,2.1127,-2.3719;-.6062,1.147,2.5876;-1.7197,.9314,-.434;-2.5701,1.3815,-.4284;-.6029,-2.1492,1.9535;-1.4894,-2.312,2.2895;-1.0845,1.5412,-.8819;-.483,-1.1821,2.0454;-.2981,.585,1.8695;-.9056,.7584,1.1166;-.943,-1.7772,-.8077;-1.3024,-.8738,-.7866;-.864,-2.0141,.1375;1.7181,-1.3073,-1.1977;2.1377,-1.9296,-.5952;.7552,-1.4876,-1.0999;1.9378,1.0876,.1272;1.9061,.2306,-.3518;1.2984,.9731,.8499; 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 1522 GEPOL Volume 816.0100 GEPOL Surface-area 657.0591 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.2s -534.01031674 392.24172732 -926.25204406 -1517.31274361 591.06069955 -0.06472427 -1064.67652838 530.66621164 2.00630171 34.999975207749 34.999975207749 69.999950415498 -35.077874512002 -3.126463115331 -38.204337627333 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 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 -530.3691 -530.3282 -530.0742 -530.0313 -529.9888 -529.8562 -529.8025 -30.5800 -30.2220 -30.1404 -30.0118 -29.8997 -29.5406 -29.4583 -16.3974 -16.0686 -15.8219 -15.7876 -15.7388 -15.6438 -15.5693 -13.1995 -12.8340 -12.5811 -12.2210 -12.1878 -11.9801 -11.5526 -10.2630 -10.1460 -10.0326 -9.9280 -9.8779 -9.7780 -9.7348 2.9229 4.3601 4.5414 4.9693 5.1464 6.5385 6.5829 8.0377 8.2701 8.9041 8.9317 9.2352 9.4836 9.7613 22.4126 22.8205 23.2082 23.5301 23.8210 23.9809 24.3664 25.1314 25.6747 25.9288 26.3126 26.4815 26.9999 27.0464 27.8275 27.9468 28.5194 28.5695 29.0836 30.0096 30.7716 30.9924 31.4021 31.6491 32.0836 32.2749 32.7703 33.2540 33.6533 34.0624 35.1170 36.2004 37.4832 38.8965 39.3243 47.0166 47.2777 48.1281 48.2417 48.2855 48.3820 48.4434 48.4805 48.5336 48.6271 48.6751 48.7961 48.9000 48.9482 49.0365 49.1633 49.4010 49.4673 49.5036 50.0748 50.9636 51.9626 53.4168 53.5311 53.8874 54.2212 54.9555 55.3110 68.0462 68.5113 68.6821 69.1532 69.3763 69.9604 70.5129 73.4595 73.9875 74.1626 74.4296 74.8395 75.2377 75.3546 686.8152 689.0629 691.9016 693.5522 694.9617 695.4491 696.3827 -0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 O H H H O H O H H H O H O H H O H H O H H -0.914258 0.457134 0.459266 0.469916 -0.898958 0.470824 -0.912994 0.456959 0.468025 0.459221 -0.893969 0.469531 -0.938825 0.453243 0.445916 -0.916710 0.456168 0.454907 -0.942267 0.449958 0.446911 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 O H H H O H O H H H O H O H H O H H O H H 8.9143 0.5429 0.5407 0.5301 8.8990 0.5292 8.9130 0.5430 0.5320 0.5408 8.8940 0.5305 8.9388 0.5468 0.5541 8.9167 0.5438 0.5451 8.9423 0.5500 0.5531 8.0000 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 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 -0.9143 0.4571 0.4593 0.4699 -0.8990 0.4708 -0.9130 0.4570 0.4680 0.4592 -0.8940 0.4695 -0.9388 0.4532 0.4459 -0.9167 0.4562 0.4549 -0.9423 0.4500 0.4469 1.6288 0.8194 0.7735 0.7648 1.6837 0.7638 1.6240 0.7758 0.8064 0.8124 1.6890 0.8013 1.6032 0.8141 0.8277 1.6205 0.7759 0.8228 1.5984 0.8257 0.8194 1.6288 0.8194 0.7735 0.7648 1.6837 0.7638 1.6240 0.7758 0.8064 0.8124 1.6890 0.8013 1.6032 0.8141 0.8277 1.6205 0.7759 0.8228 1.5984 0.8257 0.8194 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.6517 0.7745 0.1710 0.1684 0.7631 0.7615 0.6327 0.1454 0.1077 0.7771 0.6768 0.1420 0.1342 0.6485 0.1074 0.7060 0.6861 0.1657 0.7769 0.6569 0.1548 0.6710 0.7125 0 1 0 2 0 8 1 18 3 10 4 5 4 8 4 11 4 13 6 7 6 9 6 14 9 10 10 11 10 20 12 13 12 14 12 17 15 16 15 17 15 19 18 19 18 20 -0.007513622 -533.958475270334 -2.11988 -0.24654 -2.36642 0.59471 0.17499 0.76970 1.27746 0.13708 1.41454 2.86239 7.27563