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:.0941,1.1617,-1.7779;.0748,.2211,-2.0454;-.5969,1.231,-1.0994;1.4155,.9706,-.4867;-1.681,1.1263,.5103;-1.7583,.1509,.6372;-1.7031,-1.5645,.7918;-.7329,-1.7038,.7395;-2.5736,1.4776,.6044;-2.019,-1.8387,-.0712;1.9481,.7498,.3025;1.4688,1.1746,1.0412;.1122,-1.5978,-2.3148;.8454,-1.7603,-2.9179;.4718,-1.7902,-1.4301;.9805,-1.7669,.3342;1.3962,-.8692,.3923;1.6034,-2.3807,.7367;.3041,1.9726,2.2096;.4536,2.9054,2.019;-.47,1.7237,1.664; 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 392.9437170504 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 3.383e-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 0.017 sec Total time needed 0.023 sec 0 1 pbeh-3c DEFGRID2 loosescf smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 cpcm smd true smdsolvent "WATER" 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:.0941,1.1617,-1.7779;.0748,.2211,-2.0454;-.5969,1.231,-1.0994;1.4155,.9706,-.4867;-1.681,1.1263,.5103;-1.7583,.1509,.6372;-1.7031,-1.5645,.7918;-.7329,-1.7038,.7395;-2.5736,1.4776,.6044;-2.019,-1.8387,-.0712;1.9481,.7498,.3025;1.4688,1.1746,1.0412;.1122,-1.5978,-2.3148;.8454,-1.7603,-2.9179;.4718,-1.7902,-1.4301;.9805,-1.7669,.3342;1.3962,-.8692,.3923;1.6034,-2.3807,.7367;.3041,1.9726,2.2096;.4536,2.9054,2.019;-.47,1.7237,1.664; 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 1544 GEPOL Volume 822.5242 GEPOL Surface-area 667.3954 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.2s -534.00939230 392.94371705 -926.95310935 -1518.79849792 591.84538857 -0.06054946 -1064.66554732 530.65615502 2.00631904 35.000017768097 35.000017768097 70.000035536193 -35.076474262552 -3.125567369762 -38.202041632313 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 -530.3268 -530.2785 -530.1652 -530.0966 -530.0074 -529.8333 -529.7779 -30.5473 -30.2773 -30.1194 -30.0243 -29.7624 -29.7312 -29.4014 -16.2794 -16.1356 -15.8974 -15.8251 -15.8064 -15.6028 -15.5859 -13.1669 -12.9824 -12.4857 -12.3300 -12.0709 -11.8970 -11.4566 -10.2247 -10.1751 -10.0468 -9.9848 -9.8936 -9.8628 -9.6837 2.8818 4.1225 4.7286 4.9794 5.3153 5.9808 7.1036 7.8612 8.0210 8.6905 9.0562 9.2551 9.5476 9.6286 22.3813 22.8880 23.0125 23.6429 23.7123 24.0045 24.8330 25.2598 25.4571 25.7179 26.2927 26.4696 27.0832 27.3654 27.4948 27.9174 28.3348 28.7591 29.0583 30.0072 30.2371 30.9838 31.2729 31.5161 32.1851 32.4766 33.0172 33.1181 33.9486 34.1937 34.7095 36.2611 37.6340 39.0084 39.2459 46.5224 47.7250 47.9930 48.1886 48.2237 48.4221 48.4751 48.5740 48.5852 48.6363 48.7559 48.7830 48.8081 48.9118 49.1010 49.2683 49.3101 49.4353 49.6795 50.2264 50.7241 51.4334 53.3571 53.6527 53.8803 54.1242 55.3351 56.0983 67.7904 68.0971 68.6309 69.1359 69.3081 69.6794 70.5978 73.3888 73.6303 74.0969 74.2635 74.8740 74.9857 75.4370 687.2969 688.3383 691.7671 694.1653 694.3653 694.8444 696.4174 -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 -0.940639 0.444629 0.445574 0.443025 -0.898963 0.467505 -0.908900 0.467144 0.468049 0.460086 -0.941802 0.447243 -0.909663 0.459883 0.459389 -0.901581 0.466154 0.471361 -0.914994 0.456952 0.459549 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 8.9406 0.5554 0.5544 0.5570 8.8990 0.5325 8.9089 0.5329 0.5320 0.5399 8.9418 0.5528 8.9097 0.5401 0.5406 8.9016 0.5338 0.5286 8.9150 0.5430 0.5405 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 -0.9406 0.4446 0.4456 0.4430 -0.8990 0.4675 -0.9089 0.4671 0.4680 0.4601 -0.9418 0.4472 -0.9097 0.4599 0.4594 -0.9016 0.4662 0.4714 -0.9150 0.4570 0.4595 1.5913 0.8288 0.8211 0.8309 1.6813 0.8064 1.6400 0.8044 0.7659 0.7734 1.5996 0.8273 1.6274 0.7734 0.8103 1.6822 0.8103 0.7636 1.6216 0.7758 0.8130 1.5913 0.8288 0.8211 0.8309 1.6813 0.8064 1.6400 0.8044 0.7659 0.7734 1.5996 0.8273 1.6274 0.7734 0.8103 1.6822 0.8103 0.7636 1.6216 0.7758 0.8130 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.6905 0.7146 0.1448 0.1397 0.1052 0.6866 0.6373 0.7641 0.1374 0.1668 0.6697 0.7718 0.1345 0.6845 0.1803 0.1442 0.7748 0.6840 0.1215 0.6264 0.7609 0.7770 0.6730 0 1 0 2 0 3 1 12 2 4 3 10 4 5 4 8 4 20 5 6 6 7 6 9 7 15 10 11 10 16 11 18 12 13 12 14 14 15 15 16 15 17 18 19 18 20 -0.007577347 -533.957984579305 -0.44189 -0.18051 -0.62240 -0.54138 -0.24759 -0.78897 -0.27264 0.13330 -0.13934 1.01453 2.57873 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:.094,1.1621,-1.7705;.0729,.2249,-2.0471;-.6064,1.2268,-1.1008;1.4181,.9731,-.4852;-1.6803,1.1316,.5083;-1.7534,.1557,.6339;-1.7002,-1.557,.7965;-.7326,-1.7018,.7308;-2.5737,1.4774,.599;-2.034,-1.8481,-.0582;1.9491,.7414,.3028;1.4732,1.176,1.0386;.1159,-1.5953,-2.3159;.8535,-1.7534,-2.9127;.4696,-1.7924,-1.4286;.9827,-1.7668,.3335;1.3996,-.871,.3933;1.6041,-2.3839,.7321;.3073,1.9707,2.2066;.4471,2.9027,2.0134;-.4729,1.7204,1.6697; 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 393.1482819671 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 3.363e-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:.094,1.1621,-1.7705;.0729,.2249,-2.0471;-.6064,1.2268,-1.1008;1.4181,.9731,-.4852;-1.6803,1.1316,.5083;-1.7534,.1557,.6339;-1.7002,-1.557,.7965;-.7326,-1.7018,.7308;-2.5737,1.4774,.599;-2.034,-1.8481,-.0582;1.9491,.7414,.3028;1.4732,1.176,1.0386;.1159,-1.5953,-2.3159;.8535,-1.7534,-2.9127;.4696,-1.7924,-1.4286;.9827,-1.7668,.3335;1.3996,-.871,.3933;1.6041,-2.3839,.7321;.3073,1.9707,2.2066;.4471,2.9027,2.0134;-.4729,1.7204,1.6697; 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 1542 GEPOL Volume 822.0531 GEPOL Surface-area 666.7880 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.2s -534.00954372 393.14828197 -927.15782569 -1519.23746003 592.07963434 -0.06026879 -1064.67078462 530.66124090 2.00630968 35.000017155131 35.000017155131 70.000034310262 -35.077285958733 -3.125777642417 -38.203063601150 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 -530.3106 -530.2730 -530.1742 -530.0876 -530.0032 -529.8350 -529.7706 -30.5468 -30.2821 -30.1151 -30.0250 -29.7667 -29.7272 -29.4005 -16.2838 -16.1457 -15.8910 -15.8132 -15.8025 -15.5928 -15.5652 -13.1642 -12.9951 -12.4914 -12.3404 -12.0723 -11.9031 -11.4499 -10.2199 -10.1742 -10.0448 -9.9809 -9.8917 -9.8700 -9.6729 2.8921 4.1339 4.7318 4.9842 5.3073 5.9941 7.1148 7.8682 8.0213 8.6984 9.0640 9.2524 9.5794 9.6502 22.3684 22.8796 23.0124 23.6331 23.7119 23.9750 24.8141 25.2597 25.4458 25.7290 26.2878 26.4821 27.0797 27.3957 27.5198 27.9405 28.3232 28.7931 29.0804 30.0173 30.2691 30.9837 31.2815 31.5139 32.1913 32.4809 33.0090 33.1412 33.9292 34.2173 34.7006 36.2607 37.6234 38.9481 39.2128 46.5458 47.7276 48.0025 48.1776 48.2274 48.4178 48.4712 48.5654 48.5790 48.6346 48.7598 48.7873 48.8020 48.9125 49.0861 49.2627 49.3132 49.4130 49.6492 50.2491 50.7440 51.4464 53.3491 53.6560 53.9003 54.1078 55.3536 56.0618 67.7976 68.0777 68.6327 69.1392 69.3595 69.7410 70.6563 73.3927 73.6683 74.1053 74.2778 74.8422 75.0138 75.5274 687.3219 688.3595 691.7536 694.1614 694.3898 694.8748 696.4474 -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 -0.940724 0.444553 0.445703 0.443229 -0.898927 0.467739 -0.909133 0.467458 0.467970 0.460405 -0.941796 0.447281 -0.909840 0.459671 0.459217 -0.902121 0.466547 0.471113 -0.914575 0.456804 0.459426 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 8.9407 0.5554 0.5543 0.5568 8.8989 0.5323 8.9091 0.5325 0.5320 0.5396 8.9418 0.5527 8.9098 0.5403 0.5408 8.9021 0.5335 0.5289 8.9146 0.5432 0.5406 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 -0.9407 0.4446 0.4457 0.4432 -0.8989 0.4677 -0.9091 0.4675 0.4680 0.4604 -0.9418 0.4473 -0.9098 0.4597 0.4592 -0.9021 0.4665 0.4711 -0.9146 0.4568 0.4594 1.5914 0.8288 0.8210 0.8305 1.6819 0.8062 1.6398 0.8041 0.7660 0.7731 1.6002 0.8271 1.6271 0.7735 0.8106 1.6813 0.8100 0.7638 1.6223 0.7758 0.8130 1.5914 0.8288 0.8210 0.8305 1.6819 0.8062 1.6398 0.8041 0.7660 0.7731 1.6002 0.8271 1.6271 0.7735 0.8106 1.6813 0.8100 0.7638 1.6223 0.7758 0.8130 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.6910 0.7139 0.1449 0.1393 0.1062 0.6864 0.6367 0.7642 0.1374 0.1671 0.6693 0.7719 0.1345 0.6845 0.1811 0.1441 0.7750 0.6841 0.1217 0.6253 0.7611 0.7772 0.6734 0 1 0 2 0 3 1 12 2 4 3 10 4 5 4 8 4 20 5 6 6 7 6 9 7 15 10 11 10 16 11 18 12 13 12 14 14 15 15 16 15 17 18 19 18 20 -0.007578755 -533.958081162457 -0.47610 -0.18150 -0.65760 -0.55543 -0.24448 -0.79990 -0.28656 0.13655 -0.15001 1.04632 2.65954 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:.091,1.1644,-1.7665;.0712,.2276,-2.0426;-.6093,1.2268,-1.0958;1.4144,.9673,-.4826;-1.6809,1.1356,.5039;-1.7498,.1596,.6321;-1.6973,-1.549,.8034;-.7314,-1.6963,.7245;-2.5757,1.4769,.5908;-2.0484,-1.8571,-.0408;1.9508,.7356,.3025;1.4719,1.1685,1.0378;.12,-1.5953,-2.317;.8637,-1.7436,-2.9081;.4713,-1.7894,-1.4275;.9848,-1.7666,.3312;1.4044,-.872,.39;1.6046,-2.3876,.7257;.3086,1.9686,2.2031;.443,2.9003,2.0078;-.473,1.7189,1.6675; 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 393.3150596707 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 3.342e-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:.091,1.1644,-1.7665;.0712,.2276,-2.0426;-.6093,1.2268,-1.0958;1.4144,.9673,-.4826;-1.6809,1.1356,.5039;-1.7498,.1596,.6321;-1.6973,-1.549,.8034;-.7314,-1.6963,.7245;-2.5757,1.4769,.5908;-2.0484,-1.8571,-.0408;1.9508,.7356,.3025;1.4719,1.1685,1.0378;.12,-1.5953,-2.317;.8637,-1.7436,-2.9081;.4713,-1.7894,-1.4275;.9848,-1.7666,.3312;1.4044,-.872,.39;1.6046,-2.3876,.7257;.3086,1.9686,2.2031;.443,2.9003,2.0078;-.473,1.7189,1.6675; 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 1542 GEPOL Volume 821.7327 GEPOL Surface-area 666.3764 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.2s -534.00967623 393.31505967 -927.32473591 -1519.56345002 592.23871412 -0.06042152 -1064.67321999 530.66354376 2.00630556 35.000018789042 35.000018789042 70.000037578083 -35.077458290123 -3.125922947084 -38.203381237207 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 -530.3060 -530.2736 -530.1783 -530.0828 -530.0083 -529.8459 -529.7716 -30.5481 -30.2859 -30.1143 -30.0249 -29.7716 -29.7248 -29.4032 -16.2911 -16.1553 -15.8898 -15.8024 -15.7930 -15.5904 -15.5462 -13.1618 -13.0040 -12.4970 -12.3519 -12.0811 -11.9060 -11.4518 -10.2178 -10.1759 -10.0430 -9.9779 -9.8968 -9.8686 -9.6785 2.8963 4.1400 4.7322 4.9836 5.3002 6.0021 7.1267 7.8761 8.0256 8.7131 9.0804 9.2478 9.5988 9.6686 22.3687 22.8723 23.0243 23.6163 23.7093 23.9516 24.8027 25.2639 25.4430 25.7408 26.2854 26.5041 27.0697 27.4189 27.5355 27.9442 28.3067 28.7997 29.1105 30.0313 30.3096 30.9891 31.2981 31.5220 32.1873 32.4868 32.9959 33.1552 33.9254 34.2161 34.7054 36.2701 37.6277 38.9631 39.2292 46.5572 47.7310 48.0124 48.1678 48.2237 48.4123 48.4651 48.5592 48.5713 48.6380 48.7600 48.7886 48.8062 48.9151 49.0764 49.2641 49.3193 49.4042 49.6546 50.2340 50.7703 51.4476 53.3386 53.6618 53.9046 54.0919 55.3665 56.0919 67.8187 68.1155 68.6527 69.1882 69.3865 69.7917 70.6814 73.3968 73.7034 74.1304 74.2712 74.8251 75.0398 75.5802 687.3381 688.3829 691.7864 694.1743 694.4276 694.9114 696.4848 -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 -0.940966 0.444261 0.446046 0.443043 -0.899076 0.468111 -0.909155 0.467709 0.468083 0.460616 -0.941550 0.447362 -0.910234 0.459408 0.459107 -0.902647 0.466907 0.471108 -0.914307 0.456737 0.459437 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 8.9410 0.5557 0.5540 0.5570 8.8991 0.5319 8.9092 0.5323 0.5319 0.5394 8.9416 0.5526 8.9102 0.5406 0.5409 8.9026 0.5331 0.5289 8.9143 0.5433 0.5406 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 -0.9410 0.4443 0.4460 0.4430 -0.8991 0.4681 -0.9092 0.4677 0.4681 0.4606 -0.9416 0.4474 -0.9102 0.4594 0.4591 -0.9026 0.4669 0.4711 -0.9143 0.4567 0.4594 1.5913 0.8290 0.8210 0.8307 1.6823 0.8058 1.6398 0.8038 0.7659 0.7729 1.6009 0.8269 1.6264 0.7737 0.8108 1.6806 0.8096 0.7638 1.6229 0.7758 0.8129 1.5913 0.8290 0.8210 0.8307 1.6823 0.8058 1.6398 0.8038 0.7659 0.7729 1.6009 0.8269 1.6264 0.7737 0.8108 1.6806 0.8096 0.7638 1.6229 0.7758 0.8129 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.6915 0.7125 0.1454 0.1390 0.1076 0.6861 0.6358 0.7641 0.1374 0.1676 0.6688 0.7719 0.1344 0.6844 0.1822 0.1442 0.7753 0.6837 0.1224 0.6239 0.7610 0.7773 0.6736 0 1 0 2 0 3 1 12 2 4 3 10 4 5 4 8 4 20 5 6 6 7 6 9 7 15 10 11 10 16 11 18 12 13 12 14 14 15 15 16 15 17 18 19 18 20 -0.007586722 -533.958130802178 -0.49695 -0.18236 -0.67931 -0.57170 -0.24132 -0.81302 -0.28529 0.14259 -0.14270 1.06903 2.71727 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:.0884,1.1672,-1.7598;.068,.2313,-2.0387;-.6127,1.2278,-1.0892;1.4134,.9641,-.4821;-1.682,1.1378,.4988;-1.7492,.1617,.6293;-1.6944,-1.5422,.8126;-.7297,-1.6915,.7235;-2.5784,1.4769,.58;-2.0586,-1.8618,-.0213;1.9509,.7282,.3016;1.4729,1.1641,1.0362;.1254,-1.5945,-2.3182;.8763,-1.7314,-2.9033;.4726,-1.7878,-1.4266;.9852,-1.7685,.327;1.4056,-.8737,.3888;1.604,-2.393,.7172;.3087,1.9651,2.1986;.4412,2.8967,2.001;-.4739,1.7166,1.6638; 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 393.5500683567 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 3.326e-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 0.012 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" 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:.0884,1.1672,-1.7598;.068,.2313,-2.0387;-.6127,1.2278,-1.0892;1.4134,.9641,-.4821;-1.682,1.1378,.4988;-1.7492,.1617,.6293;-1.6944,-1.5422,.8126;-.7297,-1.6915,.7235;-2.5784,1.4769,.58;-2.0586,-1.8618,-.0213;1.9509,.7282,.3016;1.4729,1.1641,1.0362;.1254,-1.5945,-2.3182;.8763,-1.7314,-2.9033;.4726,-1.7878,-1.4266;.9852,-1.7685,.327;1.4056,-.8737,.3888;1.604,-2.393,.7172;.3087,1.9651,2.1986;.4412,2.8967,2.001;-.4739,1.7166,1.6638; 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 1541 GEPOL Volume 821.4191 GEPOL Surface-area 665.8252 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.2s -534.00983031 393.55006836 -927.55989866 -1520.03634342 592.47644475 -0.06043854 -1064.67322581 530.66339551 2.00630613 35.000020640698 35.000020640698 70.000041281397 -35.077443713078 -3.126115027464 -38.203558740542 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 -530.3041 -530.2783 -530.1738 -530.0755 -530.0144 -529.8494 -529.7691 -30.5498 -30.2867 -30.1155 -30.0189 -29.7728 -29.7217 -29.3999 -16.2960 -16.1602 -15.8944 -15.7929 -15.7827 -15.5880 -15.5329 -13.1614 -13.0124 -12.4987 -12.3582 -12.0878 -11.9048 -11.4495 -10.2147 -10.1754 -10.0433 -9.9727 -9.8976 -9.8702 -9.6756 2.9026 4.1441 4.7342 4.9810 5.3006 6.0104 7.1348 7.8840 8.0382 8.7279 9.0998 9.2435 9.6112 9.6832 22.3554 22.8631 23.0378 23.6012 23.7114 23.9369 24.7875 25.2663 25.4380 25.7398 26.2823 26.5100 27.0583 27.4420 27.5524 27.9431 28.2798 28.8094 29.1314 30.0533 30.3522 30.9907 31.3135 31.5364 32.1854 32.4876 32.9761 33.1641 33.9301 34.2236 34.7127 36.2912 37.6383 38.9528 39.2315 46.5756 47.7358 48.0180 48.1633 48.2245 48.4126 48.4618 48.5561 48.5670 48.6408 48.7586 48.7914 48.8075 48.9182 49.0677 49.2614 49.3307 49.3977 49.6518 50.2262 50.7799 51.4429 53.3262 53.6467 53.9122 54.0692 55.3733 56.1137 67.8572 68.1444 68.6747 69.2098 69.4110 69.8171 70.6991 73.4163 73.7311 74.1261 74.2886 74.8080 75.0638 75.6282 687.3529 688.3976 691.8247 694.1814 694.4637 694.9437 696.5173 -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 -0.941353 0.443913 0.446457 0.443060 -0.899209 0.468502 -0.909092 0.467837 0.468244 0.460796 -0.941380 0.447447 -0.910758 0.459072 0.459051 -0.903058 0.467296 0.471121 -0.914127 0.456707 0.459474 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 8.9414 0.5561 0.5535 0.5569 8.8992 0.5315 8.9091 0.5322 0.5318 0.5392 8.9414 0.5526 8.9108 0.5409 0.5409 8.9031 0.5327 0.5289 8.9141 0.5433 0.5405 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 -0.9414 0.4439 0.4465 0.4431 -0.8992 0.4685 -0.9091 0.4678 0.4682 0.4608 -0.9414 0.4474 -0.9108 0.4591 0.4591 -0.9031 0.4673 0.4711 -0.9141 0.4567 0.4595 1.5911 0.8293 0.8210 0.8307 1.6828 0.8054 1.6399 0.8037 0.7658 0.7726 1.6015 0.8267 1.6255 0.7740 0.8111 1.6804 0.8092 0.7639 1.6233 0.7758 0.8128 1.5911 0.8293 0.8210 0.8307 1.6828 0.8054 1.6399 0.8037 0.7658 0.7726 1.6015 0.8267 1.6255 0.7740 0.8111 1.6804 0.8092 0.7639 1.6233 0.7758 0.8128 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.6921 0.7108 0.1460 0.1386 0.1092 0.6856 0.6347 0.7640 0.1372 0.1683 0.6684 0.7719 0.1346 0.6842 0.1832 0.1443 0.7756 0.6830 0.1233 0.6224 0.7609 0.7774 0.6737 0 1 0 2 0 3 1 12 2 4 3 10 4 5 4 8 4 20 5 6 6 7 6 9 7 15 10 11 10 16 11 18 12 13 12 14 14 15 15 16 15 17 18 19 18 20 -0.007595283 -533.958163782475 -0.51006 -0.18374 -0.69380 -0.57099 -0.23805 -0.80903 -0.28529 0.14898 -0.13630 1.07446 2.73107 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:.0846,1.1719,-1.7511;.065,.237,-2.0331;-.6156,1.2297,-1.0784;1.4114,.9586,-.4816;-1.6845,1.1391,.49;-1.7504,.1634,.6291;-1.6904,-1.5333,.8276;-.7272,-1.6869,.7279;-2.5823,1.4773,.5624;-2.0687,-1.8659,.0067;1.9503,.7198,.3007;1.4717,1.154,1.0364;.1335,-1.5928,-2.3203;.8945,-1.7125,-2.8971;.475,-1.7848,-1.4258;.9836,-1.7712,.3209;1.4086,-.8773,.382;1.6015,-2.4008,.7046;.307,1.9611,2.1918;.4419,2.8921,1.9905;-.4758,1.7145,1.6562; 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 393.8827569352 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 3.311e-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 0.026 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" 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:.0846,1.1719,-1.7511;.065,.237,-2.0331;-.6156,1.2297,-1.0784;1.4114,.9586,-.4816;-1.6845,1.1391,.49;-1.7504,.1634,.6291;-1.6904,-1.5333,.8276;-.7272,-1.6869,.7279;-2.5823,1.4773,.5624;-2.0687,-1.8659,.0067;1.9503,.7198,.3007;1.4717,1.154,1.0364;.1335,-1.5928,-2.3203;.8945,-1.7125,-2.8971;.475,-1.7848,-1.4258;.9836,-1.7712,.3209;1.4086,-.8773,.382;1.6015,-2.4008,.7046;.307,1.9611,2.1918;.4419,2.8921,1.9905;-.4758,1.7145,1.6562; 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 1541 GEPOL Volume 821.1356 GEPOL Surface-area 665.2621 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.2s -534.01004637 393.88275694 -927.89280331 -1520.70002445 592.80722114 -0.06051233 -1064.67301686 530.66297049 2.00630735 35.000028089844 35.000028089844 70.000056179689 -35.077469765495 -3.126393094784 -38.203862860279 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 -530.3061 -530.2839 -530.1688 -530.0658 -530.0200 -529.8519 -529.7639 -30.5539 -30.2866 -30.1197 -30.0087 -29.7723 -29.7182 -29.3937 -16.3006 -16.1669 -15.9063 -15.7819 -15.7718 -15.5886 -15.5280 -13.1647 -13.0190 -12.4965 -12.3621 -12.0961 -11.9002 -11.4455 -10.2123 -10.1760 -10.0438 -9.9645 -9.8992 -9.8680 -9.6725 2.9112 4.1486 4.7383 4.9765 5.3049 6.0230 7.1464 7.8951 8.0573 8.7448 9.1328 9.2436 9.6252 9.6965 22.3382 22.8565 23.0541 23.5907 23.7081 23.9187 24.7724 25.2690 25.4295 25.7357 26.2787 26.5111 27.0410 27.4585 27.5685 27.9393 28.2423 28.8126 29.1487 30.0920 30.4205 30.9944 31.3328 31.5565 32.1839 32.4908 32.9496 33.1648 33.9469 34.2302 34.7288 36.3280 37.6461 38.9613 39.2507 46.6003 47.7403 48.0247 48.1608 48.2271 48.4134 48.4620 48.5553 48.5661 48.6448 48.7551 48.7915 48.8109 48.9201 49.0565 49.2577 49.3418 49.3985 49.6570 50.2097 50.7933 51.4349 53.3105 53.6111 53.9200 54.0369 55.3695 56.1528 67.9001 68.1950 68.6996 69.2507 69.4375 69.8388 70.7201 73.4557 73.7631 74.1490 74.3070 74.8145 75.0795 75.6865 687.3699 688.4142 691.8842 694.1962 694.5105 694.9789 696.5598 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 -0.942070 0.443395 0.447069 0.443103 -0.899362 0.469095 -0.909058 0.468032 0.468478 0.461055 -0.941325 0.447604 -0.911511 0.458606 0.459009 -0.903364 0.467733 0.471182 -0.913943 0.456709 0.459563 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 8.9421 0.5566 0.5529 0.5569 8.8994 0.5309 8.9091 0.5320 0.5315 0.5389 8.9413 0.5524 8.9115 0.5414 0.5410 8.9034 0.5323 0.5288 8.9139 0.5433 0.5404 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 -0.9421 0.4434 0.4471 0.4431 -0.8994 0.4691 -0.9091 0.4680 0.4685 0.4611 -0.9413 0.4476 -0.9115 0.4586 0.4590 -0.9034 0.4677 0.4712 -0.9139 0.4567 0.4596 1.5905 0.8296 0.8210 0.8307 1.6835 0.8047 1.6401 0.8036 0.7657 0.7723 1.6020 0.8265 1.6242 0.7744 0.8114 1.6805 0.8086 0.7638 1.6237 0.7757 0.8126 1.5905 0.8296 0.8210 0.8307 1.6835 0.8047 1.6401 0.8036 0.7657 0.7723 1.6020 0.8265 1.6242 0.7744 0.8114 1.6805 0.8086 0.7638 1.6237 0.7757 0.8126 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.6930 0.7082 0.1469 0.1381 0.1117 0.6848 0.6331 0.7637 0.1370 0.1691 0.6678 0.7718 0.1349 0.6839 0.1845 0.1445 0.7760 0.6820 0.1248 0.6205 0.7607 0.7774 0.6738 0 1 0 2 0 3 1 12 2 4 3 10 4 5 4 8 4 20 5 6 6 7 6 9 7 15 10 11 10 16 11 18 12 13 12 14 14 15 15 16 15 17 18 19 18 20 -0.007607901 -533.958198407180 -0.51500 -0.18674 -0.70174 -0.57498 -0.23467 -0.80965 -0.28254 0.15833 -0.12421 1.07861 2.74161 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:.0828,1.1767,-1.7452;.0643,.2428,-2.03;-.6156,1.2321,-1.0696;1.4112,.9552,-.4828;-1.687,1.1375,.4823;-1.7542,.1623,.6275;-1.6866,-1.5277,.8441;-.7247,-1.6851,.7383;-2.585,1.4777,.5464;-2.0733,-1.8704,.0327;1.9481,.7132,.2997;1.4719,1.1471,1.037;.1416,-1.5881,-2.3243;.9082,-1.6975,-2.8951;.4776,-1.7813,-1.4278;.9798,-1.7753,.3136;1.4027,-.8801,.3821;1.5988,-2.4062,.6934;.3036,1.9579,2.186;.4476,2.8875,1.9828;-.4785,1.7147,1.6483; 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 394.1289708382 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 3.305e-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 0.011 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:.0828,1.1767,-1.7452;.0643,.2428,-2.03;-.6156,1.2321,-1.0696;1.4112,.9552,-.4828;-1.687,1.1375,.4823;-1.7542,.1623,.6275;-1.6866,-1.5277,.8441;-.7247,-1.6851,.7383;-2.585,1.4777,.5464;-2.0733,-1.8704,.0327;1.9481,.7132,.2997;1.4719,1.1471,1.037;.1416,-1.5881,-2.3243;.9082,-1.6975,-2.8951;.4776,-1.7813,-1.4278;.9798,-1.7753,.3136;1.4027,-.8801,.3821;1.5988,-2.4062,.6934;.3036,1.9579,2.186;.4476,2.8875,1.9828;-.4785,1.7147,1.6483; 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 1547 GEPOL Volume 820.9167 GEPOL Surface-area 664.7262 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.2s -534.01020071 394.12897084 -928.13917155 -1521.19318471 593.05401316 -0.06052683 -1064.67446228 530.66426157 2.00630519 35.000030359282 35.000030359282 70.000060718565 -35.077853260012 -3.126641034168 -38.204494294180 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 -530.3101 -530.2863 -530.1664 -530.0515 -530.0204 -529.8493 -529.7572 -30.5585 -30.2875 -30.1225 -30.0020 -29.7701 -29.7158 -29.3869 -16.3056 -16.1719 -15.9116 -15.7818 -15.7736 -15.5909 -15.5368 -13.1687 -13.0207 -12.4899 -12.3586 -12.0985 -11.8943 -11.4408 -10.2111 -10.1743 -10.0464 -9.9574 -9.8977 -9.8669 -9.6667 2.9198 4.1544 4.7417 4.9760 5.3096 6.0348 7.1554 7.9034 8.0789 8.7572 9.1575 9.2537 9.6319 9.6996 22.3205 22.8594 23.0682 23.5958 23.7066 23.9046 24.7677 25.2707 25.4268 25.7278 26.2838 26.5056 27.0280 27.4610 27.5743 27.9305 28.2009 28.8125 29.1444 30.1288 30.4683 31.0087 31.3541 31.5701 32.1840 32.4865 32.9135 33.1697 33.9538 34.2427 34.7483 36.3590 37.6545 38.9617 39.2660 46.6207 47.7476 48.0260 48.1654 48.2306 48.4163 48.4657 48.5575 48.5649 48.6429 48.7524 48.7922 48.8105 48.9217 49.0537 49.2538 49.3514 49.4054 49.6639 50.1967 50.7882 51.4216 53.2960 53.5812 53.9254 54.0122 55.3577 56.1804 67.9280 68.2484 68.7220 69.2763 69.4610 69.8388 70.7334 73.4975 73.7753 74.1587 74.3450 74.8380 75.1033 75.7156 687.3847 688.4154 691.9325 694.2101 694.5457 695.0047 696.5820 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 -0.942849 0.443070 0.447495 0.443184 -0.899482 0.469534 -0.909052 0.468106 0.468652 0.461245 -0.941371 0.447761 -0.912052 0.458233 0.459023 -0.903184 0.467984 0.471294 -0.913990 0.456771 0.459627 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 8.9428 0.5569 0.5525 0.5568 8.8995 0.5305 8.9091 0.5319 0.5313 0.5388 8.9414 0.5522 8.9121 0.5418 0.5410 8.9032 0.5320 0.5287 8.9140 0.5432 0.5404 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 -0.9428 0.4431 0.4475 0.4432 -0.8995 0.4695 -0.9091 0.4681 0.4687 0.4612 -0.9414 0.4478 -0.9121 0.4582 0.4590 -0.9032 0.4680 0.4713 -0.9140 0.4568 0.4596 1.5899 0.8299 0.8211 0.8309 1.6840 0.8042 1.6403 0.8036 0.7655 0.7719 1.6022 0.8264 1.6234 0.7747 0.8116 1.6814 0.8083 0.7637 1.6236 0.7757 0.8126 1.5899 0.8299 0.8211 0.8309 1.6840 0.8042 1.6403 0.8036 0.7655 0.7719 1.6022 0.8264 1.6234 0.7747 0.8116 1.6814 0.8083 0.7637 1.6236 0.7757 0.8126 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.6934 0.7062 0.1475 0.1378 0.1136 0.6842 0.6319 0.7635 0.1367 0.1698 0.6674 0.7717 0.1355 0.6838 0.1851 0.1444 0.7763 0.6811 0.1261 0.6195 0.7606 0.7773 0.6739 0 1 0 2 0 3 1 12 2 4 3 10 4 5 4 8 4 20 5 6 6 7 6 9 7 15 10 11 10 16 11 18 12 13 12 14 14 15 15 16 15 17 18 19 18 20 -0.007615512 -533.958220545343 -0.51067 -0.18876 -0.69943 -0.57405 -0.23440 -0.80844 -0.27427 0.16496 -0.10931 1.07458 2.73137 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:.0837,1.1808,-1.7411;.0657,.2484,-2.0306;-.616,1.2331,-1.0659;1.4112,.9529,-.482;-1.6884,1.1364,.4746;-1.7548,.1621,.6295;-1.6839,-1.5219,.8615;-.7232,-1.6837,.7478;-2.5866,1.4773,.5313;-2.0807,-1.8803,.0606;1.9452,.708,.3017;1.4693,1.1406,1.0395;.1492,-1.5828,-2.33;.9217,-1.6821,-2.8944;.4784,-1.7776,-1.431;.9745,-1.7791,.3092;1.4032,-.8861,.3724;1.5944,-2.412,.6844;.2998,1.9576,2.1824;.4523,2.8852,1.9764;-.4815,1.716,1.6429; 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 394.2424735398 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 3.301e-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 0.007 sec Total time needed 0.013 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:.0837,1.1808,-1.7411;.0657,.2484,-2.0306;-.616,1.2331,-1.0659;1.4112,.9529,-.482;-1.6884,1.1364,.4746;-1.7548,.1621,.6295;-1.6839,-1.5219,.8615;-.7232,-1.6837,.7478;-2.5866,1.4773,.5313;-2.0807,-1.8803,.0606;1.9452,.708,.3017;1.4693,1.1406,1.0395;.1492,-1.5828,-2.33;.9217,-1.6821,-2.8944;.4784,-1.7776,-1.431;.9745,-1.7791,.3092;1.4032,-.8861,.3724;1.5944,-2.412,.6844;.2998,1.9576,2.1824;.4523,2.8852,1.9764;-.4815,1.716,1.6429; 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 1547 GEPOL Volume 820.8831 GEPOL Surface-area 664.5772 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.2s -534.01030426 394.24247354 -928.25277780 -1521.43227592 593.17949812 -0.06054427 -1064.67306704 530.66276278 2.00630823 35.000038135966 35.000038135966 70.000076271933 -35.077770326108 -3.126780034963 -38.204550361072 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 -530.3151 -530.2852 -530.1747 -530.0468 -530.0196 -529.8445 -529.7503 -30.5596 -30.2880 -30.1200 -29.9975 -29.7670 -29.7113 -29.3811 -16.3074 -16.1784 -15.9090 -15.7849 -15.7708 -15.5915 -15.5422 -13.1754 -13.0194 -12.4818 -12.3553 -12.0993 -11.8918 -11.4356 -10.2130 -10.1734 -10.0447 -9.9535 -9.8969 -9.8651 -9.6605 2.9260 4.1583 4.7403 4.9696 5.3064 6.0446 7.1624 7.9081 8.0858 8.7601 9.1775 9.2616 9.6439 9.7012 22.3095 22.8638 23.0784 23.6040 23.6999 23.8831 24.7707 25.2694 25.4194 25.7312 26.2820 26.4963 27.0153 27.4575 27.5759 27.9337 28.1640 28.8145 29.1369 30.1622 30.5119 31.0176 31.3626 31.5729 32.1826 32.4808 32.8787 33.1699 33.9518 34.2460 34.7610 36.3710 37.6351 38.9620 39.2748 46.6384 47.7426 48.0310 48.1699 48.2359 48.4112 48.4722 48.5578 48.5702 48.6423 48.7561 48.7850 48.8129 48.9184 49.0483 49.2514 49.3554 49.4118 49.6664 50.1990 50.7958 51.4135 53.2858 53.5510 53.9380 53.9943 55.3430 56.1905 67.9260 68.2742 68.7098 69.2851 69.4850 69.8418 70.7550 73.5214 73.8001 74.1833 74.3517 74.8552 75.1122 75.7449 687.3962 688.4122 691.9541 694.2186 694.5674 695.0194 696.5985 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 -0.943434 0.442857 0.447782 0.443298 -0.899664 0.469894 -0.909259 0.468338 0.468716 0.461421 -0.941547 0.447776 -0.912308 0.458066 0.458965 -0.903000 0.468177 0.471389 -0.913976 0.456870 0.459639 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 8.9434 0.5571 0.5522 0.5567 8.8997 0.5301 8.9093 0.5317 0.5313 0.5386 8.9415 0.5522 8.9123 0.5419 0.5410 8.9030 0.5318 0.5286 8.9140 0.5431 0.5404 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 -0.9434 0.4429 0.4478 0.4433 -0.8997 0.4699 -0.9093 0.4683 0.4687 0.4614 -0.9415 0.4478 -0.9123 0.4581 0.4590 -0.9030 0.4682 0.4714 -0.9140 0.4569 0.4596 1.5894 0.8301 0.8211 0.8309 1.6842 0.8038 1.6402 0.8034 0.7655 0.7717 1.6020 0.8264 1.6229 0.7748 0.8118 1.6822 0.8081 0.7636 1.6235 0.7757 0.8126 1.5894 0.8301 0.8211 0.8309 1.6842 0.8038 1.6402 0.8034 0.7655 0.7717 1.6020 0.8264 1.6229 0.7748 0.8118 1.6822 0.8081 0.7636 1.6235 0.7757 0.8126 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.6936 0.7048 0.1480 0.1377 0.1150 0.6836 0.6308 0.7633 0.1365 0.1704 0.6667 0.7717 0.1359 0.6838 0.1853 0.1444 0.7765 0.6807 0.1267 0.6190 0.7605 0.7771 0.6740 0 1 0 2 0 3 1 12 2 4 3 10 4 5 4 8 4 20 5 6 6 7 6 9 7 15 10 11 10 16 11 18 12 13 12 14 14 15 15 16 15 17 18 19 18 20 -0.007616733 -533.958234358638 -0.50468 -0.19066 -0.69535 -0.58607 -0.23567 -0.82175 -0.27922 0.16955 -0.10967 1.08204 2.75032 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:.0837,1.1808,-1.7411;.0657,.2484,-2.0306;-.616,1.2331,-1.0659;1.4112,.9529,-.482;-1.6884,1.1364,.4746;-1.7548,.1621,.6295;-1.6839,-1.5219,.8615;-.7232,-1.6837,.7478;-2.5866,1.4773,.5313;-2.0807,-1.8803,.0606;1.9452,.708,.3017;1.4693,1.1406,1.0395;.1492,-1.5828,-2.33;.9217,-1.6821,-2.8944;.4784,-1.7776,-1.431;.9745,-1.7791,.3092;1.4032,-.8861,.3724;1.5944,-2.412,.6844;.2998,1.9576,2.1824;.4523,2.8852,1.9764;-.4815,1.716,1.6429; 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 394.2424735398 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 3.301e-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 0.009 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" 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:.0837,1.1808,-1.7411;.0657,.2484,-2.0306;-.616,1.2331,-1.0659;1.4112,.9529,-.482;-1.6884,1.1364,.4746;-1.7548,.1621,.6295;-1.6839,-1.5219,.8615;-.7232,-1.6837,.7478;-2.5866,1.4773,.5313;-2.0807,-1.8803,.0606;1.9452,.708,.3017;1.4693,1.1406,1.0395;.1492,-1.5828,-2.33;.9217,-1.6821,-2.8944;.4784,-1.7776,-1.431;.9745,-1.7791,.3092;1.4032,-.8861,.3724;1.5944,-2.412,.6844;.2998,1.9576,2.1824;.4523,2.8852,1.9764;-.4815,1.716,1.6429; 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 1547 GEPOL Volume 820.8831 GEPOL Surface-area 664.5772 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.2s -534.01028982 394.24247354 -928.25276336 -1521.43139103 593.17862767 -0.06054426 -1064.67215452 530.66186470 2.00630990 35.000038136899 35.000038136899 70.000076273798 -35.077744418500 -3.126779082285 -38.204523500785 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 -530.3137 -530.2848 -530.1675 -530.0450 -530.0202 -529.8489 -529.7484 -30.5589 -30.2877 -30.1192 -29.9971 -29.7666 -29.7108 -29.3813 -16.3069 -16.1782 -15.9075 -15.7849 -15.7704 -15.5911 -15.5432 -13.1746 -13.0194 -12.4816 -12.3557 -12.0986 -11.8912 -11.4351 -10.2124 -10.1727 -10.0431 -9.9528 -9.8974 -9.8658 -9.6603 2.9262 4.1584 4.7404 4.9699 5.3067 6.0445 7.1623 7.9087 8.0860 8.7604 9.1774 9.2617 9.6446 9.7011 22.3097 22.8638 23.0785 23.6041 23.7001 23.8833 24.7705 25.2696 25.4199 25.7316 26.2822 26.4966 27.0156 27.4574 27.5761 27.9337 28.1647 28.8146 29.1369 30.1625 30.5121 31.0178 31.3625 31.5735 32.1829 32.4813 32.8794 33.1701 33.9524 34.2461 34.7613 36.3718 37.6353 38.9616 39.2751 46.6387 47.7431 48.0318 48.1700 48.2364 48.4116 48.4725 48.5581 48.5704 48.6426 48.7571 48.7851 48.8129 48.9186 49.0488 49.2517 49.3554 49.4120 49.6665 50.1991 50.7965 51.4135 53.2865 53.5514 53.9379 53.9941 55.3434 56.1907 67.9269 68.2745 68.7103 69.2849 69.4852 69.8420 70.7550 73.5220 73.8004 74.1835 74.3518 74.8549 75.1124 75.7455 687.3962 688.4147 691.9550 694.2188 694.5696 695.0210 696.5977 -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 -0.943414 0.442844 0.447775 0.443315 -0.899670 0.469882 -0.909169 0.468301 0.468719 0.461386 -0.941605 0.447801 -0.912286 0.458047 0.458961 -0.902986 0.468177 0.471385 -0.913981 0.456878 0.459639 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 8.9434 0.5572 0.5522 0.5567 8.8997 0.5301 8.9092 0.5317 0.5313 0.5386 8.9416 0.5522 8.9123 0.5420 0.5410 8.9030 0.5318 0.5286 8.9140 0.5431 0.5404 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 -0.9434 0.4428 0.4478 0.4433 -0.8997 0.4699 -0.9092 0.4683 0.4687 0.4614 -0.9416 0.4478 -0.9123 0.4580 0.4590 -0.9030 0.4682 0.4714 -0.9140 0.4569 0.4596 1.5894 0.8301 0.8211 0.8309 1.6842 0.8038 1.6403 0.8034 0.7655 0.7718 1.6019 0.8264 1.6230 0.7748 0.8118 1.6822 0.8081 0.7636 1.6235 0.7757 0.8126 1.5894 0.8301 0.8211 0.8309 1.6842 0.8038 1.6403 0.8034 0.7655 0.7718 1.6019 0.8264 1.6230 0.7748 0.8118 1.6822 0.8081 0.7636 1.6235 0.7757 0.8126 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.6937 0.7048 0.1480 0.1377 0.1150 0.6836 0.6308 0.7633 0.1365 0.1705 0.6667 0.7717 0.1359 0.6838 0.1853 0.1444 0.7765 0.6807 0.1267 0.6190 0.7605 0.7771 0.6740 0 1 0 2 0 3 1 12 2 4 3 10 4 5 4 8 4 20 5 6 6 7 6 9 7 15 10 11 10 16 11 18 12 13 12 14 14 15 15 16 15 17 18 19 18 20 -0.007616733 -533.958219914576 -0.50468 -0.19084 -0.69553 -0.58607 -0.23560 -0.82168 -0.27922 0.16968 -0.10954 1.08209 2.75044