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 O H H H H H O H O H H H O H O H O H 1 2 2 2 2 2 1 2 1 2 2 2 1 2 1 2 1 2 95.9964 AuxInfo=1/0/N:1;15;13;17;7;9/rA:18nOHHHHHOHOHHHOHOHOH/rB:s1;s1;;;;;s7;;s9;s7;s9;s5;s13;s4;s15;s6;s17;/rC:.0449,-2.0547,1.54;.2942,-1.3668,2.1652;.6912,-1.9568,.8009;-2.6416,1.9849,.0225;-1.354,-1.4359,.738;1.7013,1.0737,.788;.0416,2.0359,-1.585;-.6632,1.9124,-.9066;1.7297,-1.6607,-.5253;1.8917,-.6971,-.3981;.1987,2.9851,-1.6021;2.5704,-2.0768,-.319;-2.1032,-1.074,.2092;-1.8504,-1.2466,-.7027;-1.8093,1.614,.3364;-1.9439,.6382,.3065;2.0563,.9927,-.1023;1.3631,1.3938,-.6758; 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 426 RIJ-ON(X) (HFX calculated with O(N)) on functions 426 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 60 Dim 114 ENuc 284.5910375621 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 3.144e-02 Time for diagonalization 0.004 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" 95.9964 AuxInfo=1/0/N:1;15;13;17;7;9/rA:18nOHHHHHOHOHHHOHOHOH/rB:s1;s1;;;;;s7;;s9;s7;s9;s5;s13;s4;s15;s6;s17;/rC:.0449,-2.0547,1.54;.2942,-1.3668,2.1652;.6912,-1.9568,.8009;-2.6416,1.9849,.0225;-1.354,-1.4359,.738;1.7013,1.0737,.788;.0416,2.0359,-1.585;-.6632,1.9124,-.9066;1.7297,-1.6607,-.5253;1.8917,-.6971,-.3981;.1987,2.9851,-1.6021;2.5704,-2.0768,-.319;-2.1032,-1.074,.2092;-1.8504,-1.2466,-.7027;-1.8093,1.614,.3364;-1.9439,.6382,.3065;2.0563,.9927,-.1023;1.3631,1.3938,-.6758; 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 1334 GEPOL Volume 710.8273 GEPOL Surface-area 600.6037 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.2s -457.71210468 284.59103756 -742.30314224 -1197.55243227 455.24929003 -0.06118567 -912.61241027 454.90030559 2.00618113 30.000003569541 30.000003569541 60.000007139082 -30.074262353232 -2.677231220400 -32.751493573632 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 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 -530.0342 -530.0245 -530.0223 -530.0202 -530.0110 -530.0083 -30.4200 -30.1892 -30.1867 -29.7364 -29.7203 -29.4965 -15.9000 -15.8798 -15.7985 -15.7883 -15.7839 -15.7494 -12.9845 -12.7705 -12.5852 -12.0683 -11.9973 -11.6712 -9.9960 -9.9869 -9.9498 -9.9025 -9.8789 -9.8506 3.0618 4.2805 4.6374 5.0931 5.3991 5.8515 7.9774 8.2840 8.4432 9.2553 9.4683 10.2754 22.3560 22.7909 22.8727 23.3766 24.3125 24.5293 25.2514 25.5455 25.8314 26.3119 26.4200 27.0168 27.1671 27.9054 27.9841 28.5058 28.7715 29.4959 31.5863 31.6088 31.7980 32.1848 32.5691 32.6514 33.2510 33.6039 34.2205 35.3402 35.5501 40.1675 46.1592 48.1117 48.1497 48.2230 48.3200 48.3811 48.5136 48.6490 48.7290 48.7815 48.8314 48.8921 48.9099 49.0860 49.1834 49.4282 49.5243 49.5734 51.2241 52.7268 53.0281 53.8847 53.9391 54.0984 68.1780 68.3188 68.8306 68.9450 69.5400 69.7287 74.3174 74.6607 75.0537 75.2316 75.5109 75.9115 686.4647 690.8552 691.0472 695.2188 695.2418 696.0829 0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 O H H H H H O H O H H H O H O H O H -0.917641 0.456734 0.459389 0.458185 0.460145 0.456273 -0.918556 0.459546 -0.917267 0.460076 0.457829 0.458647 -0.916696 0.456747 -0.918361 0.461132 -0.916441 0.460258 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 O H H H H H O H O H H H O H O H O H 8.9176 0.5433 0.5406 0.5418 0.5399 0.5437 8.9186 0.5405 8.9173 0.5399 0.5422 0.5414 8.9167 0.5433 8.9184 0.5389 8.9164 0.5397 8.0000 1.0000 1.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 8.0000 1.0000 -0.9176 0.4567 0.4594 0.4582 0.4601 0.4563 -0.9186 0.4595 -0.9173 0.4601 0.4578 0.4586 -0.9167 0.4567 -0.9184 0.4611 -0.9164 0.4603 1.6240 0.7759 0.8174 0.7742 0.8164 0.7768 1.6222 0.8166 1.6245 0.8156 0.7746 0.7739 1.6248 0.7756 1.6223 0.8144 1.6248 0.8162 1.6240 0.7759 0.8174 0.7742 0.8164 0.7768 1.6222 0.8166 1.6245 0.8156 0.7746 0.7739 1.6248 0.7756 1.6223 0.8144 1.6248 0.8162 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.7762 0.6496 0.1649 0.1661 0.7753 0.6529 0.7754 0.6505 0.7759 0.1650 0.1641 0.6512 0.7752 0.1636 0.7756 0.1637 0.6514 0.6526 0 1 0 2 0 4 2 8 3 14 4 12 5 16 6 7 6 10 6 17 7 14 8 9 8 11 9 16 12 13 12 15 14 15 16 17 -0.005313273 -457.674107604305 0.28089 0.00878 0.28967 1.24990 0.01998 1.26988 0.39162 0.00349 0.39512 1.36111 3.45966 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 O H H H H H O H O H H H O H O H O H 1 2 2 2 2 2 1 2 1 2 2 2 1 2 1 2 1 2 95.9964 AuxInfo=1/0/N:1;15;13;17;7;9/rA:18nOHHHHHOHOHHHOHOHOH/rB:s1;s1;;;;;s7;;s9;s7;s9;s5;s13;s4;s15;s6;s17;/rC:.0471,-2.0454,1.5389;.2965,-1.3502,2.1559;.6911,-1.9545,.7969;-2.6463,1.9772,.0161;-1.353,-1.443,.7302;1.7084,1.0624,.7935;.0445,2.034,-1.5814;-.6665,1.9071,-.9098;1.7347,-1.6644,-.5278;1.8879,-.698,-.4087;.1971,2.9838,-1.5978;2.5775,-2.074,-.3105;-2.104,-1.0691,.2127;-1.8668,-1.2449,-.7034;-1.812,1.6185,.334;-1.937,.6405,.3175;2.0572,.9867,-.1003;1.3611,1.3948,-.666; 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 426 RIJ-ON(X) (HFX calculated with O(N)) on functions 426 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 60 Dim 114 ENuc 284.6566049675 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 3.136e-02 Time for diagonalization 0.004 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.018 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" 95.9964 AuxInfo=1/0/N:1;15;13;17;7;9/rA:18nOHHHHHOHOHHHOHOHOH/rB:s1;s1;;;;;s7;;s9;s7;s9;s5;s13;s4;s15;s6;s17;/rC:.0471,-2.0454,1.5389;.2965,-1.3502,2.1559;.6911,-1.9545,.7969;-2.6463,1.9772,.0161;-1.353,-1.443,.7302;1.7084,1.0624,.7935;.0445,2.034,-1.5814;-.6665,1.9071,-.9098;1.7347,-1.6644,-.5278;1.8879,-.698,-.4087;.1971,2.9838,-1.5978;2.5775,-2.074,-.3105;-2.104,-1.0691,.2127;-1.8668,-1.2449,-.7034;-1.812,1.6185,.334;-1.937,.6405,.3175;2.0572,.9867,-.1003;1.3611,1.3948,-.666; 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 1336 GEPOL Volume 710.5699 GEPOL Surface-area 600.1626 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.2s -457.71222043 284.65660497 -742.36882540 -1197.68194486 455.31311946 -0.06112047 -912.60993953 454.89771910 2.00618711 30.000005278070 30.000005278070 60.000010556140 -30.073900256914 -2.677265017495 -32.751165274409 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 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 -530.0421 -530.0272 -530.0252 -530.0128 -530.0121 -530.0078 -30.4184 -30.1881 -30.1850 -29.7325 -29.7190 -29.4937 -15.9070 -15.8765 -15.7981 -15.7896 -15.7829 -15.7500 -12.9900 -12.7735 -12.5837 -12.0696 -11.9906 -11.6638 -9.9985 -9.9897 -9.9494 -9.9017 -9.8741 -9.8479 3.0562 4.2798 4.6350 5.0802 5.4081 5.8671 7.9646 8.2942 8.4475 9.2627 9.4747 10.2816 22.3534 22.7915 22.8689 23.3764 24.3152 24.5390 25.2386 25.5305 25.8100 26.3041 26.4203 27.0056 27.1633 27.9301 27.9463 28.4789 28.7801 29.5243 31.5758 31.5903 31.8151 32.1814 32.5725 32.6579 33.2681 33.6189 34.2249 35.3691 35.5615 40.2002 46.1531 48.1098 48.1621 48.2216 48.3214 48.3766 48.5113 48.6478 48.7265 48.7792 48.8317 48.8900 48.9104 49.0979 49.1908 49.4306 49.5296 49.5818 51.2177 52.7434 53.0327 53.8874 53.9221 54.0919 68.1661 68.3408 68.7949 68.9681 69.4877 69.7303 74.3760 74.6915 75.1061 75.2053 75.5061 75.9124 686.4570 690.8794 691.0521 695.2321 695.2439 696.0773 -0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 O H H H H H O H O H H H O H O H O H -0.917565 0.456774 0.459384 0.458148 0.460337 0.456336 -0.918562 0.459677 -0.917510 0.460130 0.457851 0.458592 -0.916902 0.456783 -0.918381 0.461204 -0.916641 0.460345 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 O H H H H H O H O H H H O H O H O H 8.9176 0.5432 0.5406 0.5419 0.5397 0.5437 8.9186 0.5403 8.9175 0.5399 0.5421 0.5414 8.9169 0.5432 8.9184 0.5388 8.9166 0.5397 8.0000 1.0000 1.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 8.0000 1.0000 -0.9176 0.4568 0.4594 0.4581 0.4603 0.4563 -0.9186 0.4597 -0.9175 0.4601 0.4579 0.4586 -0.9169 0.4568 -0.9184 0.4612 -0.9166 0.4603 1.6241 0.7759 0.8175 0.7742 0.8161 0.7768 1.6223 0.8165 1.6242 0.8157 0.7746 0.7740 1.6247 0.7756 1.6225 0.8145 1.6247 0.8161 1.6241 0.7759 0.8175 0.7742 0.8161 0.7768 1.6223 0.8165 1.6242 0.8157 0.7746 0.7740 1.6247 0.7756 1.6225 0.8145 1.6247 0.8161 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.7761 0.6495 0.1651 0.1663 0.7753 0.6525 0.7754 0.6502 0.7758 0.1654 0.1645 0.6507 0.7752 0.1640 0.7757 0.1639 0.6512 0.6520 0 1 0 2 0 4 2 8 3 14 4 12 5 16 6 7 6 10 6 17 7 14 8 9 8 11 9 16 12 13 12 15 14 15 16 17 -0.005317413 -457.674201261363 0.26209 0.00655 0.26864 1.23240 0.02111 1.25351 0.38438 0.00405 0.38843 1.33952 3.40480 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 O H H H H H O H O H H H O H O H O H 1 2 2 2 2 2 1 2 1 2 2 2 1 2 1 2 1 2 95.9964 AuxInfo=1/0/N:1;15;13;17;7;9/rA:18nOHHHHHOHOHHHOHOHOH/rB:s1;s1;;;;;s7;;s9;s7;s9;s5;s13;s4;s15;s6;s17;/rC:.0551,-2.024,1.5291;.3,-1.3138,2.1312;.6983,-1.9447,.7853;-2.6558,1.9693,.0033;-1.345,-1.4326,.7231;1.7198,1.036,.8022;.0459,2.0288,-1.5675;-.6702,1.9056,-.9;1.7502,-1.6702,-.5397;1.8949,-.7026,-.4145;.1975,2.9785,-1.5888;2.5896,-2.0772,-.2965;-2.1112,-1.0654,.2235;-1.9001,-1.2458,-.6991;-1.8241,1.6195,.3312;-1.9403,.6401,.3156;2.0591,.9741,-.0974;1.3539,1.3855,-.6511; 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 426 RIJ-ON(X) (HFX calculated with O(N)) on functions 426 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 60 Dim 114 ENuc 284.8416110280 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 3.106e-02 Time for diagonalization 0.004 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" 95.9964 AuxInfo=1/0/N:1;15;13;17;7;9/rA:18nOHHHHHOHOHHHOHOHOH/rB:s1;s1;;;;;s7;;s9;s7;s9;s5;s13;s4;s15;s6;s17;/rC:.0551,-2.024,1.5291;.3,-1.3138,2.1312;.6983,-1.9447,.7853;-2.6558,1.9693,.0033;-1.345,-1.4326,.7231;1.7198,1.036,.8022;.0459,2.0288,-1.5675;-.6702,1.9056,-.9;1.7502,-1.6702,-.5397;1.8949,-.7026,-.4145;.1975,2.9785,-1.5888;2.5896,-2.0772,-.2965;-2.1112,-1.0654,.2235;-1.9001,-1.2458,-.6991;-1.8241,1.6195,.3312;-1.9403,.6401,.3156;2.0591,.9741,-.0974;1.3539,1.3855,-.6511; 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 1330 GEPOL Volume 710.4987 GEPOL Surface-area 600.0482 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.2s -457.71239824 284.84161103 -742.55400926 -1198.03512156 455.48111230 -0.06176119 -912.60954456 454.89714633 2.00618877 30.000009638138 30.000009638138 60.000019276275 -30.073692736933 -2.677438462218 -32.751131199151 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 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 -530.0500 -530.0307 -530.0283 -530.0234 -530.0070 -530.0024 -30.4207 -30.1885 -30.1856 -29.7241 -29.7190 -29.4871 -15.9165 -15.8667 -15.8001 -15.7966 -15.7772 -15.7514 -12.9905 -12.7704 -12.5807 -12.0736 -11.9912 -11.6690 -9.9984 -9.9863 -9.9502 -9.8981 -9.8759 -9.8470 3.0444 4.2740 4.6349 5.0566 5.4200 5.9073 7.9490 8.3204 8.4724 9.2811 9.5052 10.3098 22.3423 22.7661 22.8879 23.3656 24.3430 24.5491 25.2261 25.5215 25.8022 26.2883 26.4365 26.9969 27.1751 27.8836 27.9704 28.4665 28.7920 29.5396 31.5662 31.6174 31.8550 32.1877 32.5589 32.7087 33.2801 33.6488 34.2266 35.3890 35.5791 40.2435 46.1726 48.1062 48.1890 48.2216 48.3197 48.3724 48.5170 48.6496 48.7246 48.7749 48.8298 48.8961 48.9109 49.1115 49.2108 49.4391 49.5390 49.5871 51.2051 52.7541 53.0203 53.8557 53.8967 54.0729 68.1855 68.4098 68.7646 69.0055 69.4442 69.7913 74.4401 74.7169 75.1535 75.2085 75.5573 75.9794 686.4557 690.9453 691.0880 695.2757 695.3204 696.1210 -0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 O H H H H H O H O H H H O H O H O H -0.917057 0.457042 0.459189 0.458083 0.460710 0.456516 -0.918747 0.460049 -0.918097 0.460249 0.457880 0.458308 -0.917406 0.456950 -0.918651 0.461348 -0.917032 0.460666 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 O H H H H H O H O H H H O H O H O H 8.9171 0.5430 0.5408 0.5419 0.5393 0.5435 8.9187 0.5400 8.9181 0.5398 0.5421 0.5417 8.9174 0.5430 8.9187 0.5387 8.9170 0.5393 8.0000 1.0000 1.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 8.0000 1.0000 -0.9171 0.4570 0.4592 0.4581 0.4607 0.4565 -0.9187 0.4600 -0.9181 0.4602 0.4579 0.4583 -0.9174 0.4570 -0.9187 0.4613 -0.9170 0.4607 1.6249 0.7757 0.8178 0.7742 0.8158 0.7767 1.6223 0.8161 1.6236 0.8157 0.7746 0.7743 1.6242 0.7755 1.6224 0.8145 1.6245 0.8158 1.6249 0.7757 0.8178 0.7742 0.8158 0.7767 1.6223 0.8161 1.6236 0.8157 0.7746 0.7743 1.6242 0.7755 1.6224 0.8145 1.6245 0.8158 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.7758 0.6494 0.1662 0.1668 0.7754 0.6509 0.7750 0.6490 0.7758 0.1664 0.1653 0.6492 0.7754 0.1653 0.7756 0.1651 0.6500 0.6505 0 1 0 2 0 4 2 8 3 14 4 12 5 16 6 7 6 10 6 17 7 14 8 9 8 11 9 16 12 13 12 15 14 15 16 17 -0.005328556 -457.674282782894 0.24352 0.00317 0.24669 1.22578 0.02212 1.24790 0.37630 0.00567 0.38197 1.32816 3.37591 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 O H H H H H O H O H H H O H O H O H 1 2 2 2 2 2 1 2 1 2 2 2 1 2 1 2 1 2 95.9964 AuxInfo=1/0/N:1;15;13;17;7;9/rA:18nOHHHHHOHOHHHOHOHOH/rB:s1;s1;;;;;s7;;s9;s7;s9;s5;s13;s4;s15;s6;s17;/rC:.065,-1.9919,1.5157;.3061,-1.2672,2.1024;.71,-1.9266,.7721;-2.6707,1.9627,-.0154;-1.3442,-1.4225,.7196;1.725,1.0019,.8112;.0489,2.0214,-1.5475;-.675,1.9021,-.887;1.7716,-1.6788,-.5524;1.9122,-.71,-.4264;.2004,2.971,-1.5731;2.6057,-2.0833,-.2875;-2.1224,-1.0604,.2338;-1.9343,-1.2472,-.6926;-1.8412,1.6208,.3272;-1.9516,.6402,.3174;2.061,.9572,-.0908;1.3509,1.3719,-.6369; 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 426 RIJ-ON(X) (HFX calculated with O(N)) on functions 426 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 60 Dim 114 ENuc 285.0863389774 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 3.081e-02 Time for diagonalization 0.004 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 0.013 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" 95.9964 AuxInfo=1/0/N:1;15;13;17;7;9/rA:18nOHHHHHOHOHHHOHOHOH/rB:s1;s1;;;;;s7;;s9;s7;s9;s5;s13;s4;s15;s6;s17;/rC:.065,-1.9919,1.5157;.3061,-1.2672,2.1024;.71,-1.9266,.7721;-2.6707,1.9627,-.0154;-1.3442,-1.4225,.7196;1.725,1.0019,.8112;.0489,2.0214,-1.5475;-.675,1.9021,-.887;1.7716,-1.6788,-.5524;1.9122,-.71,-.4264;.2004,2.971,-1.5731;2.6057,-2.0833,-.2875;-2.1224,-1.0604,.2338;-1.9343,-1.2472,-.6926;-1.8412,1.6208,.3272;-1.9516,.6402,.3174;2.061,.9572,-.0908;1.3509,1.3719,-.6369; 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 1328 GEPOL Volume 710.4244 GEPOL Surface-area 599.9260 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.2s -457.71259138 285.08633898 -742.79893035 -1198.51399392 455.71506357 -0.06209810 -912.60757944 454.89498806 2.00619396 30.000012419087 30.000012419087 60.000024838175 -30.073505294482 -2.677654238199 -32.751159532681 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 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 -530.0463 -530.0317 -530.0275 -530.0174 -530.0063 -530.0042 -30.4225 -30.1877 -30.1851 -29.7174 -29.7141 -29.4790 -15.9152 -15.8643 -15.8079 -15.8056 -15.7678 -15.7503 -12.9973 -12.7684 -12.5823 -12.0750 -11.9854 -11.6660 -10.0003 -9.9853 -9.9509 -9.8948 -9.8690 -9.8393 3.0311 4.2643 4.6421 5.0388 5.4218 5.9729 7.9385 8.3349 8.5103 9.2997 9.5346 10.3362 22.3310 22.7352 22.9001 23.3490 24.3625 24.5473 25.2178 25.5220 25.7902 26.2600 26.4483 26.9839 27.1924 27.8356 28.0056 28.4310 28.8036 29.5618 31.5567 31.6433 31.8823 32.1826 32.5538 32.7902 33.2993 33.6715 34.2642 35.4052 35.6237 40.2106 46.1905 48.1058 48.2132 48.2277 48.3179 48.3737 48.5195 48.6466 48.7263 48.7757 48.8284 48.8982 48.9157 49.1169 49.2243 49.4429 49.5493 49.5930 51.2107 52.7704 53.0057 53.8238 53.8935 54.0377 68.1900 68.4435 68.7357 69.0358 69.4791 69.8103 74.4945 74.7959 75.1502 75.2655 75.6062 76.0476 686.4586 690.9902 691.1321 695.3192 695.3715 696.1633 -0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 O H H H H H O H O H H H O H O H O H -0.916697 0.457305 0.458869 0.458081 0.461198 0.456584 -0.919028 0.460375 -0.918424 0.460440 0.457893 0.457913 -0.917791 0.457075 -0.919035 0.461608 -0.917507 0.461140 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 O H H H H H O H O H H H O H O H O H 8.9167 0.5427 0.5411 0.5419 0.5388 0.5434 8.9190 0.5396 8.9184 0.5396 0.5421 0.5421 8.9178 0.5429 8.9190 0.5384 8.9175 0.5389 8.0000 1.0000 1.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 8.0000 1.0000 -0.9167 0.4573 0.4589 0.4581 0.4612 0.4566 -0.9190 0.4604 -0.9184 0.4604 0.4579 0.4579 -0.9178 0.4571 -0.9190 0.4616 -0.9175 0.4611 1.6255 0.7755 0.8184 0.7742 0.8152 0.7768 1.6221 0.8157 1.6234 0.8154 0.7746 0.7746 1.6240 0.7754 1.6221 0.8143 1.6243 0.8153 1.6255 0.7755 0.8184 0.7742 0.8152 0.7768 1.6221 0.8157 1.6234 0.8154 0.7746 0.7746 1.6240 0.7754 1.6221 0.8143 1.6243 0.8153 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.7753 0.6493 0.1668 0.1675 0.7754 0.6496 0.7747 0.6478 0.7758 0.1674 0.1663 0.6479 0.7758 0.1664 0.7755 0.1662 0.6487 0.6490 0 1 0 2 0 4 2 8 3 14 4 12 5 16 6 7 6 10 6 17 7 14 8 9 8 11 9 16 12 13 12 15 14 15 16 17 -0.005340597 -457.674365794721 0.22404 -0.00024 0.22380 1.21238 0.02207 1.23445 0.35952 0.00701 0.36652 1.30702 3.32218 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 O H H H H H O H O H H H O H O H O H 1 2 2 2 2 2 1 2 1 2 2 2 1 2 1 2 1 2 95.9964 AuxInfo=1/0/N:1;15;13;17;7;9/rA:18nOHHHHHOHOHHHOHOHOH/rB:s1;s1;;;;;s7;;s9;s7;s9;s5;s13;s4;s15;s6;s17;/rC:.0747,-1.9543,1.5007;.3192,-1.215,2.0681;.7188,-1.911,.754;-2.6891,1.961,-.0388;-1.3458,-1.4052,.7199;1.733,.9719,.8195;.0511,2.0114,-1.5228;-.6792,1.8968,-.868;1.7981,-1.6898,-.5643;1.9381,-.7207,-.4354;.2063,2.9604,-1.5509;2.6258,-2.0939,-.2841;-2.1383,-1.0577,.245;-1.9682,-1.2506,-.6826;-1.8658,1.621,.3231;-1.9765,.6402,.3139;2.0648,.9399,-.084;1.3504,1.3566,-.6234; 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 426 RIJ-ON(X) (HFX calculated with O(N)) on functions 426 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 60 Dim 114 ENuc 285.2470886826 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 3.064e-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 0.007 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" 95.9964 AuxInfo=1/0/N:1;15;13;17;7;9/rA:18nOHHHHHOHOHHHOHOHOH/rB:s1;s1;;;;;s7;;s9;s7;s9;s5;s13;s4;s15;s6;s17;/rC:.0747,-1.9543,1.5007;.3192,-1.215,2.0681;.7188,-1.911,.754;-2.6891,1.961,-.0388;-1.3458,-1.4052,.7199;1.733,.9719,.8195;.0511,2.0114,-1.5228;-.6792,1.8968,-.868;1.7981,-1.6898,-.5643;1.9381,-.7207,-.4354;.2063,2.9604,-1.5509;2.6258,-2.0939,-.2841;-2.1383,-1.0577,.245;-1.9682,-1.2506,-.6826;-1.8658,1.621,.3231;-1.9765,.6402,.3139;2.0648,.9399,-.084;1.3504,1.3566,-.6234; 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 1332 GEPOL Volume 710.4914 GEPOL Surface-area 600.0727 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.2s -457.71275808 285.24708868 -742.95984676 -1198.82415368 455.86430692 -0.06240433 -912.60788870 454.89513062 2.00619402 30.000010546259 30.000010546259 60.000021092518 -30.073697175263 -2.677856143300 -32.751553318563 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 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 -530.0421 -530.0366 -530.0213 -530.0103 -530.0042 -530.0034 -30.4250 -30.1879 -30.1856 -29.7150 -29.7101 -29.4743 -15.9094 -15.8733 -15.8193 -15.8139 -15.7619 -15.7438 -13.0042 -12.7670 -12.5848 -12.0752 -11.9782 -11.6659 -10.0026 -9.9835 -9.9525 -9.8929 -9.8627 -9.8316 3.0200 4.2520 4.6528 5.0287 5.4214 6.0527 7.9282 8.3377 8.5623 9.3089 9.5609 10.3566 22.3171 22.7096 22.9176 23.3236 24.3892 24.5423 25.2181 25.5365 25.7959 26.2298 26.4671 26.9716 27.2067 27.8133 28.0238 28.4002 28.8047 29.5868 31.5480 31.6805 31.9137 32.1640 32.5529 32.8524 33.3261 33.6904 34.3105 35.4026 35.6835 40.1275 46.2092 48.0990 48.2249 48.2437 48.3161 48.3772 48.5223 48.6434 48.7278 48.7780 48.8253 48.8992 48.9194 49.1076 49.2349 49.4448 49.5494 49.5930 51.2408 52.7971 52.9841 53.7995 53.8978 54.0031 68.1940 68.4793 68.6931 69.0624 69.5695 69.8412 74.5218 74.8648 75.1183 75.3169 75.6779 76.1078 686.4678 691.0241 691.1613 695.3462 695.4108 696.1975 0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 O H H H H H O H O H H H O H O H O H -0.916389 0.457655 0.458615 0.458024 0.461656 0.456597 -0.919256 0.460610 -0.918656 0.460560 0.457950 0.457571 -0.918124 0.457176 -0.919302 0.461809 -0.918125 0.461630 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 O H H H H H O H O H H H O H O H O H 8.9164 0.5423 0.5414 0.5420 0.5383 0.5434 8.9193 0.5394 8.9187 0.5394 0.5420 0.5424 8.9181 0.5428 8.9193 0.5382 8.9181 0.5384 8.0000 1.0000 1.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 8.0000 1.0000 -0.9164 0.4577 0.4586 0.4580 0.4617 0.4566 -0.9193 0.4606 -0.9187 0.4606 0.4580 0.4576 -0.9181 0.4572 -0.9193 0.4618 -0.9181 0.4616 1.6262 0.7753 0.8188 0.7743 0.8146 0.7770 1.6220 0.8155 1.6232 0.8152 0.7745 0.7749 1.6238 0.7753 1.6219 0.8141 1.6237 0.8149 1.6262 0.7753 0.8188 0.7743 0.8146 0.7770 1.6220 0.8155 1.6232 0.8152 0.7745 0.7749 1.6238 0.7753 1.6219 0.8141 1.6237 0.8149 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.7747 0.6494 0.1673 0.1678 0.7754 0.6484 0.7744 0.6467 0.7756 0.1683 0.1672 0.6471 0.7761 0.1669 0.7753 0.1673 0.6474 0.6477 0 1 0 2 0 4 2 8 3 14 4 12 5 16 6 7 6 10 6 17 7 14 8 9 8 11 9 16 12 13 12 15 14 15 16 17 -0.005348611 -457.674445529514 0.21958 -0.00266 0.21692 1.20659 0.02142 1.22802 0.33035 0.00819 0.33854 1.29216 3.28442 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 O H H H H H O H O H H H O H O H O H 1 2 2 2 2 2 1 2 1 2 2 2 1 2 1 2 1 2 95.9964 AuxInfo=1/0/N:1;15;13;17;7;9/rA:18nOHHHHHOHOHHHOHOHOH/rB:s1;s1;;;;;s7;;s9;s7;s9;s5;s13;s4;s15;s6;s17;/rC:.0824,-1.9262,1.4881;.3289,-1.1811,2.0454;.7283,-1.8954,.7428;-2.7052,1.9631,-.0576;-1.351,-1.3952,.7205;1.741,.9528,.8238;.0529,2.0034,-1.5042;-.683,1.8902,-.8551;1.8177,-1.6988,-.5734;1.9583,-.7298,-.4426;.2119,2.9519,-1.53;2.6407,-2.1038,-.2833;-2.1513,-1.0559,.2527;-1.9916,-1.2547,-.6748;-1.8873,1.623,.3185;-2.0008,.6421,.3141;2.0718,.9303,-.0798;1.3537,1.3452,-.6155; 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 426 RIJ-ON(X) (HFX calculated with O(N)) on functions 426 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 60 Dim 114 ENuc 285.2307950853 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 3.061e-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 0.012 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" 95.9964 AuxInfo=1/0/N:1;15;13;17;7;9/rA:18nOHHHHHOHOHHHOHOHOH/rB:s1;s1;;;;;s7;;s9;s7;s9;s5;s13;s4;s15;s6;s17;/rC:.0824,-1.9262,1.4881;.3289,-1.1811,2.0454;.7283,-1.8954,.7428;-2.7052,1.9631,-.0576;-1.351,-1.3952,.7205;1.741,.9528,.8238;.0529,2.0034,-1.5042;-.683,1.8902,-.8551;1.8177,-1.6988,-.5734;1.9583,-.7298,-.4426;.2119,2.9519,-1.53;2.6407,-2.1038,-.2833;-2.1513,-1.0559,.2527;-1.9916,-1.2547,-.6748;-1.8873,1.623,.3185;-2.0008,.6421,.3141;2.0718,.9303,-.0798;1.3537,1.3452,-.6155; 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 1330 GEPOL Volume 710.7159 GEPOL Surface-area 600.4357 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.2s -457.71281933 285.23079509 -742.94361442 -1198.78515326 455.84153884 -0.06253100 -912.60974919 454.89692986 2.00619017 30.000006579474 30.000006579474 60.000013158948 -30.074066543850 -2.677921866305 -32.751988410155 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 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 -530.0405 -530.0297 -530.0172 -530.0124 -530.0033 -530.0013 -30.4267 -30.1895 -30.1859 -29.7165 -29.7100 -29.4749 -15.9047 -15.8856 -15.8231 -15.8183 -15.7597 -15.7388 -13.0096 -12.7631 -12.5901 -12.0766 -11.9739 -11.6637 -10.0048 -9.9876 -9.9538 -9.8923 -9.8581 -9.8266 3.0151 4.2426 4.6592 5.0232 5.4195 6.1104 7.9182 8.3306 8.5966 9.3143 9.5645 10.3635 22.3160 22.6993 22.9287 23.3111 24.4030 24.5411 25.2207 25.5440 25.8072 26.2170 26.4776 26.9670 27.2204 27.8110 28.0314 28.3723 28.7969 29.6027 31.5462 31.6974 31.9319 32.1372 32.5455 32.8771 33.3424 33.7022 34.3496 35.4026 35.7252 40.0415 46.2127 48.0910 48.2288 48.2535 48.3141 48.3788 48.5208 48.6402 48.7297 48.7798 48.8227 48.8977 48.9207 49.0894 49.2391 49.4388 49.5506 49.5934 51.2731 52.8257 52.9680 53.7949 53.9167 53.9879 68.1849 68.4854 68.7007 69.0695 69.6179 69.8528 74.5267 74.8878 75.1097 75.3404 75.6986 76.1235 686.4741 691.0162 691.1828 695.3620 695.3991 696.2035 -0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 O H H H H H O H O H H H O H O H O H -0.916192 0.457808 0.458304 0.457996 0.461927 0.456490 -0.919331 0.460669 -0.918552 0.460511 0.457989 0.457526 -0.918155 0.457222 -0.919345 0.461905 -0.918650 0.461876 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 O H H H H H O H O H H H O H O H O H 8.9162 0.5422 0.5417 0.5420 0.5381 0.5435 8.9193 0.5393 8.9186 0.5395 0.5420 0.5425 8.9182 0.5428 8.9193 0.5381 8.9186 0.5381 8.0000 1.0000 1.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 8.0000 1.0000 -0.9162 0.4578 0.4583 0.4580 0.4619 0.4565 -0.9193 0.4607 -0.9186 0.4605 0.4580 0.4575 -0.9182 0.4572 -0.9193 0.4619 -0.9186 0.4619 1.6264 0.7752 0.8192 0.7744 0.8142 0.7772 1.6220 0.8156 1.6234 0.8151 0.7744 0.7750 1.6239 0.7752 1.6219 0.8139 1.6230 0.8147 1.6264 0.7752 0.8192 0.7744 0.8142 0.7772 1.6220 0.8156 1.6234 0.8151 0.7744 0.7750 1.6239 0.7752 1.6219 0.8139 1.6230 0.8147 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.7744 0.6499 0.1669 0.1679 0.7754 0.6484 0.7743 0.6464 0.7755 0.1685 0.1676 0.6473 0.7761 0.1666 0.7753 0.1675 0.6470 0.6472 0 1 0 2 0 4 2 8 3 14 4 12 5 16 6 7 6 10 6 17 7 14 8 9 8 11 9 16 12 13 12 15 14 15 16 17 -0.005348640 -457.674490050591 0.21546 -0.00533 0.21013 1.19326 0.01984 1.21310 0.31942 0.00857 0.32798 1.27411 3.23852 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 O H H H H H O H O H H H O H O H O H 1 2 2 2 2 2 1 2 1 2 2 2 1 2 1 2 1 2 95.9964 AuxInfo=1/0/N:1;15;13;17;7;9/rA:18nOHHHHHOHOHHHOHOHOH/rB:s1;s1;;;;;s7;;s9;s7;s9;s5;s13;s4;s15;s6;s17;/rC:.0963,-1.879,1.4707;.3514,-1.1154,2.0006;.7374,-1.8778,.7202;-2.7362,1.968,-.0916;-1.3595,-1.3775,.7207;1.7622,.9177,.8316;.0554,1.9887,-1.4703;-.6908,1.8785,-.8326;1.852,-1.7138,-.5873;1.9943,-.7451,-.4596;.222,2.9361,-1.491;2.6665,-2.1209,-.2784;-2.1759,-1.0547,.2677;-2.0354,-1.2651,-.6605;-1.9292,1.627,.3094;-2.0468,.6463,.3119;2.0904,.9173,-.0734;1.363,1.3306,-.5984; 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 426 RIJ-ON(X) (HFX calculated with O(N)) on functions 426 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 60 Dim 114 ENuc 284.9385801850 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 3.080e-02 Time for diagonalization 0.004 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.016 sec Total time needed 0.021 sec 0 1 pbeh-3c DEFGRID2 loosescf smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 cpcm smd true smdsolvent "WATER" 95.9964 AuxInfo=1/0/N:1;15;13;17;7;9/rA:18nOHHHHHOHOHHHOHOHOH/rB:s1;s1;;;;;s7;;s9;s7;s9;s5;s13;s4;s15;s6;s17;/rC:.0963,-1.879,1.4707;.3514,-1.1154,2.0006;.7374,-1.8778,.7202;-2.7362,1.968,-.0916;-1.3595,-1.3775,.7207;1.7622,.9177,.8316;.0554,1.9887,-1.4703;-.6908,1.8785,-.8326;1.852,-1.7138,-.5873;1.9943,-.7451,-.4596;.222,2.9361,-1.491;2.6665,-2.1209,-.2784;-2.1759,-1.0547,.2677;-2.0354,-1.2651,-.6605;-1.9292,1.627,.3094;-2.0468,.6463,.3119;2.0904,.9173,-.0734;1.363,1.3306,-.5984; 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 1333 GEPOL Volume 711.6388 GEPOL Surface-area 601.5095 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.2s -457.71284661 284.93858018 -742.65142680 -1198.19548204 455.54405524 -0.06290134 -912.60095855 454.88811194 2.00620974 29.999992844915 29.999992844915 59.999985689830 -30.072803456033 -2.677718342873 -32.750521798906 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 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 -530.0562 -530.0248 -530.0239 -530.0166 -530.0048 -530.0040 -30.4206 -30.1834 -30.1810 -29.7142 -29.7071 -29.4739 -15.9022 -15.8854 -15.8243 -15.8131 -15.7537 -15.7251 -13.0120 -12.7522 -12.5938 -12.0798 -11.9709 -11.6630 -10.0093 -9.9933 -9.9564 -9.8954 -9.8508 -9.8200 2.9919 4.2161 4.6595 4.9977 5.4119 6.2074 7.8753 8.3023 8.6433 9.2939 9.5505 10.3471 22.3115 22.6923 22.9561 23.2919 24.4344 24.5424 25.2188 25.5522 25.8301 26.1870 26.4892 26.9557 27.2356 27.8059 28.0248 28.3206 28.7683 29.6317 31.5064 31.7048 31.9507 32.0587 32.5052 32.8820 33.3768 33.7070 34.4105 35.4040 35.8036 39.8874 46.1935 48.0719 48.2352 48.2701 48.3160 48.3810 48.5197 48.6425 48.7348 48.7862 48.8205 48.8973 48.9227 49.0606 49.2417 49.4313 49.5446 49.5911 51.3205 52.8615 52.9366 53.7976 53.9569 53.9790 68.0880 68.4415 68.6079 69.0526 69.6393 69.8581 74.4781 74.8327 75.0287 75.2741 75.7009 76.0928 686.4608 690.9622 691.1771 695.3127 695.3634 696.1662 0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 O H H H H H O H O H H H O H O H O H -0.916012 0.458235 0.457871 0.458030 0.462085 0.456247 -0.919301 0.460655 -0.918001 0.460113 0.458088 0.457564 -0.918041 0.457314 -0.919234 0.461921 -0.919543 0.462010 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 O H H H H H O H O H H H O H O H O H 8.9160 0.5418 0.5421 0.5420 0.5379 0.5438 8.9193 0.5393 8.9180 0.5399 0.5419 0.5424 8.9180 0.5427 8.9192 0.5381 8.9195 0.5380 8.0000 1.0000 1.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 8.0000 1.0000 -0.9160 0.4582 0.4579 0.4580 0.4621 0.4562 -0.9193 0.4607 -0.9180 0.4601 0.4581 0.4576 -0.9180 0.4573 -0.9192 0.4619 -0.9195 0.4620 1.6266 0.7751 0.8197 0.7744 0.8138 0.7777 1.6220 0.8158 1.6241 0.8153 0.7742 0.7750 1.6240 0.7751 1.6221 0.8138 1.6218 0.8144 1.6266 0.7751 0.8197 0.7744 0.8138 0.7777 1.6220 0.8158 1.6241 0.8153 0.7742 0.7750 1.6240 0.7751 1.6221 0.8138 1.6218 0.8144 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.7736 0.6513 0.1659 0.1670 0.7754 0.6490 0.7741 0.6465 0.7753 0.1686 0.1679 0.6489 0.7761 0.1652 0.7753 0.1671 0.6471 0.6469 0 1 0 2 0 4 2 8 3 14 4 12 5 16 6 7 6 10 6 17 7 14 8 9 8 11 9 16 12 13 12 15 14 15 16 17 -0.005342663 -457.674527734034 0.20802 -0.01096 0.19706 1.16912 0.01644 1.18556 0.28250 0.00774 0.29024 1.23638 3.14262 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 O H H H H H O H O H H H O H O H O H 1 2 2 2 2 2 1 2 1 2 2 2 1 2 1 2 1 2 95.9964 AuxInfo=1/0/N:1;15;13;17;7;9/rA:18nOHHHHHOHOHHHOHOHOH/rB:s1;s1;;;;;s7;;s9;s7;s9;s5;s13;s4;s15;s6;s17;/rC:.0914,-1.8958,1.4769;.3456,-1.1411,2.0173;.7332,-1.8834,.7288;-2.7298,1.9692,-.0802;-1.3609,-1.3838,.722;1.7616,.9335,.8269;.0542,1.9928,-1.4806;-.6889,1.881,-.8402;1.8402,-1.7086,-.5817;1.9852,-.7409,-.4539;.2192,2.9404,-1.5003;2.6569,-2.1177,-.2823;-2.1704,-1.0572,.2623;-2.0182,-1.2637,-.6642;-1.92,1.6265,.3102;-2.038,.6462,.3109;2.0911,.9262,-.0772;1.365,1.3373,-.6051; 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 426 RIJ-ON(X) (HFX calculated with O(N)) on functions 426 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 60 Dim 114 ENuc 284.8557845602 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 3.082e-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 0.013 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" 95.9964 AuxInfo=1/0/N:1;15;13;17;7;9/rA:18nOHHHHHOHOHHHOHOHOH/rB:s1;s1;;;;;s7;;s9;s7;s9;s5;s13;s4;s15;s6;s17;/rC:.0914,-1.8958,1.4769;.3456,-1.1411,2.0173;.7332,-1.8834,.7288;-2.7298,1.9692,-.0802;-1.3609,-1.3838,.722;1.7616,.9335,.8269;.0542,1.9928,-1.4806;-.6889,1.881,-.8402;1.8402,-1.7086,-.5817;1.9852,-.7409,-.4539;.2192,2.9404,-1.5003;2.6569,-2.1177,-.2823;-2.1704,-1.0572,.2623;-2.0182,-1.2637,-.6642;-1.92,1.6265,.3102;-2.038,.6462,.3109;2.0911,.9262,-.0772;1.365,1.3373,-.6051; 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 1333 GEPOL Volume 711.4710 GEPOL Surface-area 601.3993 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.2s -457.71277585 284.85578456 -742.56856041 -1198.02925930 455.46069889 -0.06268980 -912.61697243 454.90419657 2.00617400 29.999997381688 29.999997381688 59.999994763375 -30.074770553975 -2.677762593883 -32.752533147858 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 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 -530.0515 -530.0225 -530.0222 -530.0141 -530.0089 -530.0060 -30.4281 -30.1931 -30.1888 -29.7242 -29.7190 -29.4851 -15.9085 -15.8932 -15.8251 -15.8139 -15.7605 -15.7394 -13.0133 -12.7534 -12.5994 -12.0786 -11.9799 -11.6658 -10.0114 -9.9960 -9.9583 -9.8983 -9.8568 -9.8258 3.0051 4.2273 4.6588 5.0108 5.4187 6.1713 7.8905 8.3076 8.6212 9.3011 9.5400 10.3468 22.3179 22.7057 22.9480 23.2986 24.4261 24.5442 25.2287 25.5560 25.8374 26.2111 26.4870 26.9732 27.2264 27.8292 28.0129 28.3440 28.7735 29.6131 31.5181 31.6984 31.9427 32.0708 32.5088 32.8641 33.3575 33.7062 34.3929 35.3978 35.7653 39.9372 46.1921 48.0728 48.2219 48.2600 48.3114 48.3745 48.5145 48.6403 48.7314 48.7805 48.8161 48.8941 48.9160 49.0591 49.2304 49.4260 49.5401 49.5871 51.3148 52.8570 52.9577 53.8083 53.9562 53.9974 68.1171 68.4681 68.6612 69.0548 69.6332 69.8714 74.4851 74.8139 75.0966 75.2968 75.6691 76.0843 686.4679 690.9571 691.1801 695.3016 695.3528 696.1507 0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 O H H H H H O H O H H H O H O H O H -0.916291 0.457933 0.458147 0.458042 0.461897 0.456180 -0.919312 0.460669 -0.917918 0.460073 0.458041 0.457722 -0.917866 0.457326 -0.919132 0.461918 -0.919183 0.461755 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 O H H H H H O H O H H H O H O H O H 8.9163 0.5421 0.5419 0.5420 0.5381 0.5438 8.9193 0.5393 8.9179 0.5399 0.5420 0.5423 8.9179 0.5427 8.9191 0.5381 8.9192 0.5382 8.0000 1.0000 1.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 8.0000 1.0000 -0.9163 0.4579 0.4581 0.4580 0.4619 0.4562 -0.9193 0.4607 -0.9179 0.4601 0.4580 0.4577 -0.9179 0.4573 -0.9191 0.4619 -0.9192 0.4618 1.6260 0.7752 0.8194 0.7743 0.8140 0.7776 1.6219 0.8157 1.6241 0.8154 0.7743 0.7748 1.6242 0.7751 1.6221 0.8138 1.6220 0.8147 1.6260 0.7752 0.8194 0.7743 0.8140 0.7776 1.6219 0.8157 1.6241 0.8154 0.7743 0.7748 1.6242 0.7751 1.6221 0.8138 1.6220 0.8147 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.7741 0.6513 0.1654 0.1668 0.7753 0.6499 0.7744 0.6469 0.7754 0.1681 0.1674 0.6494 0.7760 0.1648 0.7754 0.1665 0.6478 0.6477 0 1 0 2 0 4 2 8 3 14 4 12 5 16 6 7 6 10 6 17 7 14 8 9 8 11 9 16 12 13 12 15 14 15 16 17 -0.005335700 -457.674532278455 0.21491 -0.01003 0.20489 1.17306 0.01668 1.18974 0.29946 0.00714 0.30660 1.24558 3.16602 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 O H H H H H O H O H H H O H O H O H 1 2 2 2 2 2 1 2 1 2 2 2 1 2 1 2 1 2 95.9964 AuxInfo=1/0/N:1;15;13;17;7;9/rA:18nOHHHHHOHOHHHOHOHOH/rB:s1;s1;;;;;s7;;s9;s7;s9;s5;s13;s4;s15;s6;s17;/rC:.0914,-1.8958,1.4769;.3456,-1.1411,2.0173;.7332,-1.8834,.7288;-2.7298,1.9692,-.0802;-1.3609,-1.3838,.722;1.7616,.9335,.8269;.0542,1.9928,-1.4806;-.6889,1.881,-.8402;1.8402,-1.7086,-.5817;1.9852,-.7409,-.4539;.2192,2.9404,-1.5003;2.6569,-2.1177,-.2823;-2.1704,-1.0572,.2623;-2.0182,-1.2637,-.6642;-1.92,1.6265,.3102;-2.038,.6462,.3109;2.0911,.9262,-.0772;1.365,1.3373,-.6051; 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 426 RIJ-ON(X) (HFX calculated with O(N)) on functions 426 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 60 Dim 114 ENuc 284.8557845602 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 3.082e-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 0.010 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" 95.9964 AuxInfo=1/0/N:1;15;13;17;7;9/rA:18nOHHHHHOHOHHHOHOHOH/rB:s1;s1;;;;;s7;;s9;s7;s9;s5;s13;s4;s15;s6;s17;/rC:.0914,-1.8958,1.4769;.3456,-1.1411,2.0173;.7332,-1.8834,.7288;-2.7298,1.9692,-.0802;-1.3609,-1.3838,.722;1.7616,.9335,.8269;.0542,1.9928,-1.4806;-.6889,1.881,-.8402;1.8402,-1.7086,-.5817;1.9852,-.7409,-.4539;.2192,2.9404,-1.5003;2.6569,-2.1177,-.2823;-2.1704,-1.0572,.2623;-2.0182,-1.2637,-.6642;-1.92,1.6265,.3102;-2.038,.6462,.3109;2.0911,.9262,-.0772;1.365,1.3373,-.6051; 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 1333 GEPOL Volume 711.4710 GEPOL Surface-area 601.3993 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.2s -457.71272751 284.85578456 -742.56851207 -1198.02642832 455.45791624 -0.06268996 -912.61366957 454.90094206 2.00618109 29.999997382339 29.999997382339 59.999994764677 -30.074679130307 -2.677759132282 -32.752438262589 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 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 -530.0439 -530.0217 -530.0148 -530.0080 -530.0046 -530.0039 -30.4258 -30.1907 -30.1865 -29.7216 -29.7167 -29.4828 -15.9063 -15.8914 -15.8232 -15.8126 -15.7587 -15.7370 -13.0117 -12.7523 -12.5977 -12.0769 -11.9785 -11.6643 -10.0093 -9.9939 -9.9562 -9.8963 -9.8546 -9.8245 3.0062 4.2284 4.6597 5.0119 5.4200 6.1724 7.8917 8.3089 8.6227 9.3023 9.5414 10.3482 22.3193 22.7065 22.9488 23.3001 24.4271 24.5454 25.2300 25.5574 25.8391 26.2126 26.4882 26.9744 27.2278 27.8306 28.0143 28.3457 28.7748 29.6143 31.5200 31.7002 31.9446 32.0728 32.5104 32.8659 33.3590 33.7079 34.3945 35.3996 35.7668 39.9385 46.1941 48.0748 48.2240 48.2616 48.3128 48.3756 48.5161 48.6417 48.7326 48.7826 48.8183 48.8952 48.9174 49.0607 49.2320 49.4279 49.5415 49.5881 51.3162 52.8584 52.9592 53.8095 53.9577 53.9990 68.1184 68.4702 68.6632 69.0561 69.6341 69.8730 74.4869 74.8150 75.0990 75.2984 75.6701 76.0860 686.4721 690.9616 691.1839 695.3060 695.3569 696.1547 -0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 O H H H H H O H O H H H O H O H O H -0.916196 0.457896 0.458091 0.458038 0.461853 0.456174 -0.919282 0.460640 -0.917852 0.460027 0.458023 0.457710 -0.917761 0.457267 -0.919054 0.461850 -0.919161 0.461738 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 O H H H H H O H O H H H O H O H O H 8.9162 0.5421 0.5419 0.5420 0.5381 0.5438 8.9193 0.5394 8.9179 0.5400 0.5420 0.5423 8.9178 0.5427 8.9191 0.5381 8.9192 0.5383 8.0000 1.0000 1.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 8.0000 1.0000 -0.9162 0.4579 0.4581 0.4580 0.4619 0.4562 -0.9193 0.4606 -0.9179 0.4600 0.4580 0.4577 -0.9178 0.4573 -0.9191 0.4619 -0.9192 0.4617 1.6261 0.7752 0.8195 0.7743 0.8141 0.7776 1.6220 0.8158 1.6242 0.8155 0.7743 0.7748 1.6243 0.7752 1.6222 0.8138 1.6221 0.8147 1.6261 0.7752 0.8195 0.7743 0.8141 0.7776 1.6220 0.8158 1.6242 0.8155 0.7743 0.7748 1.6243 0.7752 1.6222 0.8138 1.6221 0.8147 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.7741 0.6514 0.1654 0.1668 0.7753 0.6499 0.7744 0.6470 0.7754 0.1681 0.1674 0.6495 0.7760 0.1648 0.7754 0.1665 0.6478 0.6478 0 1 0 2 0 4 2 8 3 14 4 12 5 16 6 7 6 10 6 17 7 14 8 9 8 11 9 16 12 13 12 15 14 15 16 17 -0.005335700 -457.674483938856 0.21491 -0.01008 0.20483 1.17306 0.01678 1.18984 0.29946 0.00731 0.30678 1.24571 3.16633