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:-.9406,1.2939,-1.2866;-.4422,1.8542,-.6602;-1.4793,.7147,-.7105;2.6749,.4304,.4646;.1353,.2292,2.0259;.9145,-.1217,1.5397;-.8551,-2.6712,-.8226;-.2377,-2.051,-1.2617;.3106,.0634,2.9577;-.373,-2.9815,-.0518;2.2935,-.4572,.4973;1.853,-.5595,-.3735;.8053,-.6886,-1.7931;1.1556,-.6401,-2.6869;.1957,.0868,-1.6918;-2.1268,-.5252,.479;-1.4296,-.314,1.1244;-1.7864,-1.3176,.016;.4295,2.7015,.7276;.3447,1.9251,1.3131;-.2303,3.3271,1.0497; 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 393.9449092010 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 3.426e-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:-.9406,1.2939,-1.2866;-.4422,1.8542,-.6602;-1.4793,.7147,-.7105;2.6749,.4304,.4646;.1353,.2292,2.0259;.9145,-.1217,1.5397;-.8551,-2.6712,-.8226;-.2377,-2.051,-1.2617;.3106,.0634,2.9577;-.373,-2.9815,-.0518;2.2935,-.4572,.4973;1.853,-.5595,-.3735;.8053,-.6886,-1.7931;1.1556,-.6401,-2.6869;.1957,.0868,-1.6918;-2.1268,-.5252,.479;-1.4296,-.314,1.1244;-1.7864,-1.3176,.016;.4295,2.7015,.7276;.3447,1.9251,1.3131;-.2303,3.3271,1.0497; 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 1536 GEPOL Volume 823.8874 GEPOL Surface-area 666.3587 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.2s -534.00940399 393.94490920 -927.95431320 -1520.54710969 592.59279650 -0.06333592 -1064.65075915 530.64135515 2.00634713 34.999995603418 34.999995603418 69.999991206836 -35.073985044498 -3.125232166615 -38.199217211113 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 -530.3710 -530.3125 -530.1299 -530.1047 -530.0438 -529.8307 -529.7663 -30.5550 -30.3130 -30.0960 -30.0212 -29.7957 -29.7231 -29.3891 -16.2810 -16.2457 -15.8540 -15.7778 -15.7367 -15.5990 -15.5716 -13.0789 -12.9823 -12.4552 -12.3048 -12.2670 -11.8821 -11.5458 -10.2150 -10.2036 -10.0145 -9.9600 -9.9199 -9.8684 -9.6795 2.8315 4.1708 4.7079 4.9844 5.2138 6.0368 7.2239 7.8828 7.9822 8.3926 9.1907 9.2855 9.3920 9.5305 22.6785 22.8291 23.0074 23.4999 23.6545 23.9095 25.1020 25.2067 25.2577 25.9342 26.4041 26.5724 26.9589 27.2525 27.3925 27.7622 28.3665 28.9483 29.0730 30.3424 30.4333 30.9540 31.1794 31.4183 31.8993 32.2947 32.7666 33.3386 33.9215 34.3157 34.4647 36.5216 37.1551 38.8344 39.5807 46.4597 47.6485 48.0566 48.1291 48.2757 48.3145 48.4351 48.4616 48.5883 48.6307 48.7550 48.7868 48.8306 48.9673 49.0787 49.1932 49.3188 49.4936 49.6393 50.0771 51.0074 51.4640 53.0207 53.6993 53.8523 54.0017 55.3026 56.1711 67.7476 67.9724 68.1968 69.2073 69.3094 69.8147 70.6379 73.3555 73.7255 73.8257 74.3295 74.4381 74.8320 75.0159 687.2086 688.2388 691.7704 694.1248 694.3926 694.5913 696.4930 -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 -0.941791 0.446682 0.443530 0.458596 -0.896141 0.465818 -0.911563 0.459823 0.468873 0.456595 -0.910728 0.464242 -0.898414 0.471886 0.467372 -0.942928 0.447580 0.443461 -0.908244 0.455262 0.460089 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 8.9418 0.5533 0.5565 0.5414 8.8961 0.5342 8.9116 0.5402 0.5311 0.5434 8.9107 0.5358 8.8984 0.5281 0.5326 8.9429 0.5524 0.5565 8.9082 0.5447 0.5399 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 -0.9418 0.4467 0.4435 0.4586 -0.8961 0.4658 -0.9116 0.4598 0.4689 0.4566 -0.9107 0.4642 -0.8984 0.4719 0.4674 -0.9429 0.4476 0.4435 -0.9082 0.4553 0.4601 1.5993 0.8271 0.8311 0.7752 1.6843 0.8067 1.6263 0.8117 0.7655 0.7761 1.6332 0.8074 1.6909 0.7629 0.8083 1.5914 0.8206 0.8301 1.6279 0.8151 0.7732 1.5993 0.8271 0.8311 0.7752 1.6843 0.8067 1.6263 0.8117 0.7655 0.7761 1.6332 0.8074 1.6909 0.7629 0.8083 1.5914 0.8206 0.8301 1.6279 0.8151 0.7732 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.6880 0.6822 0.1809 0.1402 0.1498 0.7735 0.6467 0.7638 0.1120 0.1256 0.1581 0.6801 0.7766 0.1406 0.1302 0.6706 0.1362 0.7603 0.6233 0.7067 0.6909 0.6859 0.7745 0 1 0 2 0 14 1 18 2 15 3 10 4 5 4 8 4 16 4 19 5 10 6 7 6 9 6 17 7 12 10 11 11 12 12 13 12 14 15 16 15 17 18 19 18 20 -0.007652551 -533.957904963252 1.65513 0.33553 1.99066 0.54226 -0.03681 0.50546 1.14343 0.04826 1.19170 2.37452 6.03555 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:-.9371,1.2903,-1.2891;-.4472,1.8564,-.6608;-1.4794,.7153,-.7115;2.682,.4195,.464;.1359,.2313,2.0252;.9179,-.1162,1.5396;-.8581,-2.6652,-.8261;-.2356,-2.0478,-1.2594;.313,.0708,2.9573;-.3717,-2.9944,-.0639;2.2885,-.4591,.4996;1.8447,-.5572,-.3689;.8053,-.6861,-1.7914;1.1602,-.6399,-2.6847;.1929,.087,-1.695;-2.124,-.5232,.4813;-1.4258,-.3151,1.1261;-1.7862,-1.3179,.0239;.4278,2.7005,.7276;.3405,1.9263,1.3147;-.2321,3.3233,1.0479; 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 394.2454567776 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 3.395e-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:-.9371,1.2903,-1.2891;-.4472,1.8564,-.6608;-1.4794,.7153,-.7115;2.682,.4195,.464;.1359,.2313,2.0252;.9179,-.1162,1.5396;-.8581,-2.6652,-.8261;-.2356,-2.0478,-1.2594;.313,.0708,2.9573;-.3717,-2.9944,-.0639;2.2885,-.4591,.4996;1.8447,-.5572,-.3689;.8053,-.6861,-1.7914;1.1602,-.6399,-2.6847;.1929,.087,-1.695;-2.124,-.5232,.4813;-1.4258,-.3151,1.1261;-1.7862,-1.3179,.0239;.4278,2.7005,.7276;.3405,1.9263,1.3147;-.2321,3.3233,1.0479; 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 1536 GEPOL Volume 823.3188 GEPOL Surface-area 665.5862 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.2s -534.00962977 394.24545678 -928.25508655 -1521.16621234 592.91112579 -0.06302179 -1064.66692462 530.65729485 2.00631733 35.000001281805 35.000001281805 70.000002563610 -35.076127554329 -3.125596839730 -38.201724394059 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 -530.3618 -530.3054 -530.1210 -530.0980 -530.0436 -529.8395 -529.7553 -30.5610 -30.3121 -30.1151 -30.0231 -29.8046 -29.7288 -29.3940 -16.2845 -16.2441 -15.8776 -15.7704 -15.7350 -15.5956 -15.5643 -13.0858 -12.9933 -12.4637 -12.3075 -12.2774 -11.8881 -11.5422 -10.2098 -10.2006 -10.0191 -9.9620 -9.9182 -9.8758 -9.6756 2.8476 4.1782 4.7216 4.9956 5.2176 6.0445 7.2323 7.9060 8.0015 8.4198 9.1970 9.3119 9.4160 9.5695 22.6701 22.8175 23.0144 23.4962 23.6502 23.8873 25.0834 25.2026 25.2562 25.9504 26.4227 26.5681 26.9756 27.2522 27.4150 27.7701 28.3810 28.9789 29.0729 30.3729 30.4568 30.9661 31.1895 31.4784 31.9417 32.3103 32.7674 33.3212 33.9271 34.3390 34.4615 36.5221 37.1769 38.8167 39.5481 46.4864 47.6459 48.0544 48.1262 48.2787 48.3174 48.4340 48.4577 48.5813 48.6194 48.7552 48.7832 48.8216 48.9659 49.0711 49.1890 49.3181 49.4706 49.6239 50.1006 51.0074 51.4410 53.0419 53.7001 53.8611 53.9790 55.3144 56.1632 67.8016 68.0721 68.2718 69.2219 69.3669 69.8645 70.6850 73.4201 73.7363 73.9052 74.4186 74.4676 74.8841 75.0798 687.2406 688.2715 691.7941 694.1532 694.4411 694.6529 696.5208 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 -0.941466 0.446702 0.443672 0.458706 -0.896662 0.466174 -0.911680 0.459828 0.468723 0.456538 -0.910583 0.464400 -0.898988 0.471829 0.467979 -0.943023 0.447522 0.443531 -0.908158 0.455111 0.459846 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 8.9415 0.5533 0.5563 0.5413 8.8967 0.5338 8.9117 0.5402 0.5313 0.5435 8.9106 0.5356 8.8990 0.5282 0.5320 8.9430 0.5525 0.5565 8.9082 0.5449 0.5402 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 -0.9415 0.4467 0.4437 0.4587 -0.8967 0.4662 -0.9117 0.4598 0.4687 0.4565 -0.9106 0.4644 -0.8990 0.4718 0.4680 -0.9430 0.4475 0.4435 -0.9082 0.4551 0.4598 1.6000 0.8270 0.8308 0.7750 1.6839 0.8063 1.6261 0.8117 0.7656 0.7762 1.6337 0.8074 1.6902 0.7630 0.8076 1.5915 0.8207 0.8301 1.6281 0.8154 0.7733 1.6000 0.8270 0.8308 0.7750 1.6839 0.8063 1.6261 0.8117 0.7656 0.7762 1.6337 0.8074 1.6902 0.7630 0.8076 1.5915 0.8207 0.8301 1.6281 0.8154 0.7733 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.6881 0.6822 0.1816 0.1401 0.1497 0.7735 0.6452 0.7639 0.1123 0.1261 0.1593 0.6800 0.7768 0.1404 0.1303 0.6700 0.1368 0.7604 0.6220 0.7066 0.6912 0.6858 0.7748 0 1 0 2 0 14 1 18 2 15 3 10 4 5 4 8 4 16 4 19 5 10 6 7 6 9 6 17 7 12 10 11 11 12 12 13 12 14 15 16 15 17 18 19 18 20 -0.007656083 -533.958054400511 1.66198 0.33644 1.99842 0.52677 -0.03474 0.49203 1.14430 0.04470 1.18900 2.37687 6.04151 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:-.9377,1.2867,-1.2924;-.4472,1.853,-.6644;-1.4774,.7125,-.7109;2.6912,.4052,.4647;.1379,.2366,2.0255;.9205,-.1109,1.5387;-.8619,-2.663,-.8311;-.2401,-2.0428,-1.2605;.3179,.0815,2.9577;-.3676,-3.0074,-.0795;2.2807,-.4638,.5039;1.8355,-.5585,-.3639;.804,-.6833,-1.7889;1.1651,-.6374,-2.6803;.1939,.0921,-1.6937;-2.1217,-.5226,.4883;-1.4195,-.314,1.1286;-1.7825,-1.3143,.0282;.4223,2.7016,.7256;.3375,1.9275,1.3133;-.2393,3.3199,1.0476; 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 394.4384539559 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 3.370e-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:-.9377,1.2867,-1.2924;-.4472,1.853,-.6644;-1.4774,.7125,-.7109;2.6912,.4052,.4647;.1379,.2366,2.0255;.9205,-.1109,1.5387;-.8619,-2.663,-.8311;-.2401,-2.0428,-1.2605;.3179,.0815,2.9577;-.3676,-3.0074,-.0795;2.2807,-.4638,.5039;1.8355,-.5585,-.3639;.804,-.6833,-1.7889;1.1651,-.6374,-2.6803;.1939,.0921,-1.6937;-2.1217,-.5226,.4883;-1.4195,-.314,1.1286;-1.7825,-1.3143,.0282;.4223,2.7016,.7256;.3375,1.9275,1.3133;-.2393,3.3199,1.0476; 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 1537 GEPOL Volume 822.8906 GEPOL Surface-area 664.9045 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.2s -534.00976624 394.43845396 -928.44822020 -1521.55362726 593.10540706 -0.06304378 -1064.67542343 530.66565719 2.00630173 35.000008833974 35.000008833974 70.000017667949 -35.077119112926 -3.125843967320 -38.202963080247 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 -530.3567 -530.2985 -530.1259 -530.0949 -530.0431 -529.8530 -529.7573 -30.5653 -30.3089 -30.1262 -30.0217 -29.8080 -29.7301 -29.3999 -16.2888 -16.2414 -15.8944 -15.7645 -15.7313 -15.5889 -15.5601 -13.0896 -13.0029 -12.4739 -12.3111 -12.2828 -11.8887 -11.5413 -10.2053 -10.1972 -10.0227 -9.9632 -9.9188 -9.8775 -9.6826 2.8562 4.1821 4.7331 4.9950 5.2183 6.0445 7.2343 7.9223 8.0190 8.4426 9.1968 9.3259 9.4426 9.5969 22.6711 22.8168 23.0199 23.4860 23.6429 23.8753 25.0655 25.1990 25.2488 25.9613 26.4297 26.5689 26.9753 27.2498 27.4258 27.7701 28.3836 28.9887 29.0875 30.3906 30.4759 30.9772 31.2074 31.5153 31.9705 32.3191 32.7557 33.3199 33.9279 34.3471 34.4677 36.5188 37.2105 38.8292 39.5613 46.5024 47.6547 48.0519 48.1294 48.2747 48.3209 48.4335 48.4565 48.5775 48.6139 48.7543 48.7790 48.8187 48.9675 49.0666 49.1796 49.3148 49.4639 49.6288 50.0951 51.0106 51.4354 53.0656 53.6899 53.8613 53.9579 55.3144 56.1784 67.8442 68.1250 68.3247 69.2362 69.4333 69.9023 70.7000 73.4505 73.7690 73.9689 74.4575 74.5053 74.8950 75.1221 687.2662 688.2945 691.8224 694.1681 694.4895 694.7235 696.5438 -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 -0.940903 0.446892 0.443519 0.459097 -0.897296 0.466724 -0.911814 0.459829 0.468581 0.456433 -0.910723 0.464777 -0.899402 0.471778 0.468420 -0.943216 0.447563 0.443445 -0.908462 0.455078 0.459678 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 8.9409 0.5531 0.5565 0.5409 8.8973 0.5333 8.9118 0.5402 0.5314 0.5436 8.9107 0.5352 8.8994 0.5282 0.5316 8.9432 0.5524 0.5566 8.9085 0.5449 0.5403 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 -0.9409 0.4469 0.4435 0.4591 -0.8973 0.4667 -0.9118 0.4598 0.4686 0.4564 -0.9107 0.4648 -0.8994 0.4718 0.4684 -0.9432 0.4476 0.4434 -0.9085 0.4551 0.4597 1.6011 0.8267 0.8309 0.7746 1.6835 0.8058 1.6257 0.8117 0.7658 0.7763 1.6340 0.8072 1.6897 0.7631 0.8071 1.5912 0.8208 0.8302 1.6277 0.8155 0.7734 1.6011 0.8267 0.8309 0.7746 1.6835 0.8058 1.6257 0.8117 0.7658 0.7763 1.6340 0.8072 1.6897 0.7631 0.8071 1.5912 0.8208 0.8302 1.6277 0.8155 0.7734 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.6879 0.6823 0.1825 0.1401 0.1497 0.7733 0.6431 0.7640 0.1130 0.1269 0.1608 0.6798 0.7771 0.1402 0.1305 0.6688 0.1376 0.7603 0.6205 0.7061 0.6916 0.6853 0.7750 0 1 0 2 0 14 1 18 2 15 3 10 4 5 4 8 4 16 4 19 5 10 6 7 6 9 6 17 7 12 10 11 11 12 12 13 12 14 15 16 15 17 18 19 18 20 -0.007661957 -533.958109150901 1.69866 0.33887 2.03753 0.51780 -0.03252 0.48528 1.13502 0.04069 1.17571 2.40194 6.10525 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:-.9373,1.2826,-1.2959;-.4497,1.8514,-.6676;-1.4766,.7104,-.7115;2.7077,.3809,.4686;.1419,.2464,2.0265;.9251,-.1023,1.5388;-.867,-2.6601,-.8424;-.2438,-2.0374,-1.2662;.3255,.0998,2.9594;-.3657,-3.025,-.1046;2.2677,-.474,.5113;1.8231,-.5614,-.3578;.8043,-.6787,-1.7854;1.1741,-.6324,-2.6732;.1895,.0947,-1.6947;-2.1144,-.5203,.4969;-1.4099,-.3106,1.135;-1.7768,-1.3147,.0409;.4142,2.7045,.7229;.3332,1.929,1.3098;-.2533,3.316,1.0457; 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 394.6901349631 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 3.339e-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:-.9373,1.2826,-1.2959;-.4497,1.8514,-.6676;-1.4766,.7104,-.7115;2.7077,.3809,.4686;.1419,.2464,2.0265;.9251,-.1023,1.5388;-.867,-2.6601,-.8424;-.2438,-2.0374,-1.2662;.3255,.0998,2.9594;-.3657,-3.025,-.1046;2.2677,-.474,.5113;1.8231,-.5614,-.3578;.8043,-.6787,-1.7854;1.1741,-.6324,-2.6732;.1895,.0947,-1.6947;-2.1144,-.5203,.4969;-1.4099,-.3106,1.135;-1.7768,-1.3147,.0409;.4142,2.7045,.7229;.3332,1.929,1.3098;-.2533,3.316,1.0457; 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 1528 GEPOL Volume 822.3688 GEPOL Surface-area 663.8494 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.2s -534.00997033 394.69013496 -928.70010529 -1522.08415388 593.38404859 -0.06288263 -1064.67697579 530.66700546 2.00629955 35.000017162051 35.000017162051 70.000034324103 -35.077275892456 -3.126153227757 -38.203429120213 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 -530.3502 -530.2885 -530.1381 -530.0929 -530.0408 -529.8636 -529.7579 -30.5674 -30.3031 -30.1292 -30.0149 -29.8051 -29.7232 -29.4013 -16.2952 -16.2367 -15.9071 -15.7550 -15.7230 -15.5811 -15.5539 -13.0953 -13.0141 -12.4790 -12.3081 -12.2894 -11.8860 -11.5320 -10.1990 -10.1909 -10.0245 -9.9607 -9.9184 -9.8826 -9.6821 2.8691 4.1861 4.7465 4.9803 5.2177 6.0452 7.2313 7.9432 8.0395 8.4746 9.1984 9.3290 9.4893 9.6325 22.6641 22.8157 23.0281 23.4702 23.6390 23.8594 25.0379 25.1847 25.2329 25.9636 26.4234 26.5726 26.9603 27.2397 27.4476 27.7651 28.3908 29.0052 29.1051 30.4163 30.5050 30.9752 31.2217 31.5574 32.0073 32.3207 32.7309 33.3203 33.9412 34.3456 34.4732 36.5041 37.2444 38.8351 39.5338 46.5290 47.6622 48.0513 48.1390 48.2750 48.3274 48.4374 48.4535 48.5776 48.6101 48.7580 48.7791 48.8166 48.9693 49.0627 49.1757 49.3168 49.4568 49.6207 50.1058 51.0227 51.4172 53.0795 53.6613 53.8551 53.9351 55.3115 56.1835 67.8934 68.1780 68.3829 69.2459 69.4809 69.9556 70.7379 73.4841 73.7810 74.0260 74.4550 74.6237 74.8822 75.2261 687.3035 688.3153 691.8543 694.1829 694.5403 694.8292 696.5757 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 -0.940339 0.447026 0.443650 0.459631 -0.898268 0.467586 -0.912054 0.459737 0.468382 0.456323 -0.911002 0.465396 -0.899938 0.471705 0.469057 -0.943369 0.447768 0.443202 -0.909044 0.455111 0.459440 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 8.9403 0.5530 0.5564 0.5404 8.8983 0.5324 8.9121 0.5403 0.5316 0.5437 8.9110 0.5346 8.8999 0.5283 0.5309 8.9434 0.5522 0.5568 8.9090 0.5449 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 -0.9403 0.4470 0.4436 0.4596 -0.8983 0.4676 -0.9121 0.4597 0.4684 0.4563 -0.9110 0.4654 -0.8999 0.4717 0.4691 -0.9434 0.4478 0.4432 -0.9090 0.4551 0.4594 1.6023 0.8266 0.8307 0.7740 1.6830 0.8049 1.6251 0.8117 0.7660 0.7763 1.6344 0.8068 1.6893 0.7632 0.8063 1.5910 0.8208 0.8303 1.6271 0.8157 0.7736 1.6023 0.8266 0.8307 0.7740 1.6830 0.8049 1.6251 0.8117 0.7660 0.7763 1.6344 0.8068 1.6893 0.7632 0.8063 1.5910 0.8208 0.8303 1.6271 0.8157 0.7736 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.6875 0.6822 0.1840 0.1404 0.1497 0.7730 0.6397 0.7641 0.1139 0.1284 0.1633 0.6796 0.7774 0.1396 0.1308 0.6668 0.1390 0.7603 0.6183 0.7053 0.6924 0.6842 0.7753 0 1 0 2 0 14 1 18 2 15 3 10 4 5 4 8 4 16 4 19 5 10 6 7 6 9 6 17 7 12 10 11 11 12 12 13 12 14 15 16 15 17 18 19 18 20 -0.007666049 -533.958168591347 1.73429 0.34217 2.07646 0.49744 -0.03073 0.46671 1.12757 0.03568 1.16326 2.42542 6.16493 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:-.9396,1.2779,-1.2972;-.4543,1.8519,-.6714;-1.477,.7077,-.7092;2.7226,.3523,.4756;.1481,.2598,2.0274;.9299,-.0948,1.5391;-.8718,-2.6599,-.8562;-.2479,-2.0347,-1.2759;.3341,.1211,2.9612;-.3674,-3.0379,-.1284;2.2561,-.4894,.5185;1.813,-.5674,-.3533;.8043,-.6753,-1.7818;1.1824,-.6254,-2.6657;.1901,.0998,-1.691;-2.1061,-.5204,.5081;-1.3974,-.3079,1.1413;-1.7696,-1.3137,.0488;.4035,2.7095,.7189;.3303,1.932,1.3053;-.2716,3.3134,1.0422; 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 394.8307353385 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 3.320e-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 0.018 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:-.9396,1.2779,-1.2972;-.4543,1.8519,-.6714;-1.477,.7077,-.7092;2.7226,.3523,.4756;.1481,.2598,2.0274;.9299,-.0948,1.5391;-.8718,-2.6599,-.8562;-.2479,-2.0347,-1.2759;.3341,.1211,2.9612;-.3674,-3.0379,-.1284;2.2561,-.4894,.5185;1.813,-.5674,-.3533;.8043,-.6753,-1.7818;1.1824,-.6254,-2.6657;.1901,.0998,-1.691;-2.1061,-.5204,.5081;-1.3974,-.3079,1.1413;-1.7696,-1.3137,.0488;.4035,2.7095,.7189;.3303,1.932,1.3053;-.2716,3.3134,1.0422; 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 1527 GEPOL Volume 821.8774 GEPOL Surface-area 662.8064 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.2s -534.01014534 394.83073534 -928.84088068 -1522.38042674 593.53954606 -0.06288536 -1064.67370791 530.66356257 2.00630641 35.000020350370 35.000020350370 70.000040700741 -35.076908396726 -3.126384085719 -38.203292482445 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 -530.3464 -530.2821 -530.1498 -530.0894 -530.0318 -529.8712 -529.7611 -30.5688 -30.2988 -30.1253 -30.0086 -29.7996 -29.7148 -29.4002 -16.3006 -16.2335 -15.9102 -15.7546 -15.7169 -15.5789 -15.5551 -13.1004 -13.0183 -12.4795 -12.3046 -12.2900 -11.8783 -11.5238 -10.1945 -10.1860 -10.0249 -9.9542 -9.9174 -9.8857 -9.6832 2.8788 4.1903 4.7604 4.9608 5.2216 6.0453 7.2269 7.9614 8.0530 8.5016 9.1948 9.3273 9.5263 9.6556 22.6555 22.8209 23.0442 23.4627 23.6391 23.8541 25.0173 25.1619 25.2272 25.9632 26.4090 26.5741 26.9400 27.2264 27.4596 27.7537 28.3927 29.0036 29.1156 30.4288 30.5292 30.9743 31.2408 31.5751 32.0371 32.3098 32.7110 33.3251 33.9594 34.3374 34.4853 36.4946 37.2796 38.8465 39.5222 46.5534 47.6767 48.0509 48.1501 48.2738 48.3311 48.4399 48.4523 48.5808 48.6139 48.7624 48.7811 48.8147 48.9718 49.0594 49.1721 49.3238 49.4637 49.6266 50.1042 51.0213 51.4001 53.0798 53.6228 53.8367 53.9309 55.3041 56.1840 67.9355 68.2219 68.4289 69.2479 69.5114 69.9900 70.7477 73.5242 73.7811 74.0452 74.4455 74.7332 74.8679 75.2910 687.3349 688.3275 691.8847 694.1831 694.5866 694.9128 696.5961 -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 -0.939921 0.447256 0.443663 0.460053 -0.898932 0.468323 -0.912270 0.459664 0.468312 0.456186 -0.911260 0.465910 -0.900218 0.471685 0.469514 -0.943532 0.447999 0.442882 -0.909791 0.455292 0.459186 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 8.9399 0.5527 0.5563 0.5399 8.8989 0.5317 8.9123 0.5403 0.5317 0.5438 8.9113 0.5341 8.9002 0.5283 0.5305 8.9435 0.5520 0.5571 8.9098 0.5447 0.5408 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 -0.9399 0.4473 0.4437 0.4601 -0.8989 0.4683 -0.9123 0.4597 0.4683 0.4562 -0.9113 0.4659 -0.9002 0.4717 0.4695 -0.9435 0.4480 0.4429 -0.9098 0.4553 0.4592 1.6032 0.8264 0.8307 0.7736 1.6829 0.8042 1.6245 0.8118 0.7660 0.7764 1.6346 0.8064 1.6893 0.7633 0.8057 1.5907 0.8208 0.8305 1.6262 0.8159 0.7738 1.6032 0.8264 0.8307 0.7736 1.6829 0.8042 1.6245 0.8118 0.7660 0.7764 1.6346 0.8064 1.6893 0.7633 0.8057 1.5907 0.8208 0.8305 1.6262 0.8159 0.7738 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.6870 0.6823 0.1852 0.1408 0.1496 0.7727 0.6366 0.7640 0.1148 0.1300 0.1656 0.6795 0.7776 0.1390 0.1309 0.6648 0.1404 0.7603 0.6165 0.7043 0.6931 0.6827 0.7755 0 1 0 2 0 14 1 18 2 15 3 10 4 5 4 8 4 16 4 19 5 10 6 7 6 9 6 17 7 12 10 11 11 12 12 13 12 14 15 16 15 17 18 19 18 20 -0.007668157 -533.958222117125 1.77114 0.34583 2.11696 0.49292 -0.02996 0.46296 1.11804 0.03262 1.15066 2.45355 6.23642 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:-.9444,1.2736,-1.2963;-.4608,1.8536,-.6747;-1.4768,.7027,-.7047;2.7411,.3035,.489;.1604,.2854,2.0277;.9376,-.0845,1.5398;-.8802,-2.6583,-.8805;-.253,-2.0313,-1.2937;.3481,.1595,2.9631;-.3728,-3.06,-.1685;2.2423,-.5201,.5296;1.8011,-.5833,-.3461;.8058,-.669,-1.7753;1.1968,-.611,-2.6527;.1861,.1039,-1.6861;-2.0903,-.5219,.5262;-1.3764,-.3045,1.1528;-1.7575,-1.3139,.0618;.3843,2.722,.7127;.325,1.94,1.2969;-.3049,3.3122,1.0353; 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 394.9191602111 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 3.300e-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 0.008 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" 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:-.9444,1.2736,-1.2963;-.4608,1.8536,-.6747;-1.4768,.7027,-.7047;2.7411,.3035,.489;.1604,.2854,2.0277;.9376,-.0845,1.5398;-.8802,-2.6583,-.8805;-.253,-2.0313,-1.2937;.3481,.1595,2.9631;-.3728,-3.06,-.1685;2.2423,-.5201,.5296;1.8011,-.5833,-.3461;.8058,-.669,-1.7753;1.1968,-.611,-2.6527;.1861,.1039,-1.6861;-2.0903,-.5219,.5262;-1.3764,-.3045,1.1528;-1.7575,-1.3139,.0618;.3843,2.722,.7127;.325,1.94,1.2969;-.3049,3.3122,1.0353; 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 1528 GEPOL Volume 821.3738 GEPOL Surface-area 661.4287 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.2s -534.01037020 394.91916021 -928.92953042 -1522.57583728 593.64630687 -0.06294953 -1064.66619710 530.65582690 2.00632150 35.000018815040 35.000018815040 70.000037630081 -35.076111745372 -3.126668499999 -38.202780245370 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 -530.3462 -530.2802 -530.1589 -530.0809 -530.0268 -529.8764 -529.7617 -30.5703 -30.2943 -30.1176 -29.9974 -29.7877 -29.7034 -29.3957 -16.3059 -16.2301 -15.9168 -15.7519 -15.7147 -15.5822 -15.5625 -13.1071 -13.0185 -12.4736 -12.2972 -12.2886 -11.8660 -11.5115 -10.1915 -10.1794 -10.0252 -9.9427 -9.9163 -9.8867 -9.6827 2.8920 4.1922 4.7803 4.9346 5.2282 6.0459 7.2179 7.9866 8.0648 8.5428 9.1927 9.3252 9.5694 9.6789 22.6442 22.8352 23.0777 23.4543 23.6435 23.8455 25.0010 25.1172 25.2298 25.9582 26.3839 26.5676 26.9134 27.1981 27.4736 27.7351 28.3845 28.9925 29.1175 30.4566 30.5522 30.9614 31.2710 31.5916 32.0823 32.2893 32.6878 33.3337 33.9723 34.3253 34.5003 36.5014 37.3136 38.8778 39.4863 46.5903 47.6991 48.0539 48.1645 48.2775 48.3359 48.4412 48.4517 48.5858 48.6246 48.7655 48.7865 48.8138 48.9711 49.0641 49.1787 49.3385 49.4717 49.6383 50.1097 51.0030 51.3721 53.0747 53.5582 53.8049 53.9402 55.2950 56.1809 67.9757 68.2949 68.4739 69.2543 69.5317 70.0215 70.7554 73.6039 73.7927 74.0489 74.4364 74.7955 74.8890 75.3942 687.3718 688.3419 691.9297 694.1815 694.6499 695.0045 696.6251 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 -0.939715 0.447493 0.443712 0.460412 -0.899452 0.469120 -0.912617 0.459634 0.468375 0.456112 -0.911581 0.466527 -0.900453 0.471696 0.469965 -0.943721 0.448357 0.442531 -0.910974 0.455770 0.458809 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 8.9397 0.5525 0.5563 0.5396 8.8995 0.5309 8.9126 0.5404 0.5316 0.5439 8.9116 0.5335 8.9005 0.5283 0.5300 8.9437 0.5516 0.5575 8.9110 0.5442 0.5412 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 -0.9397 0.4475 0.4437 0.4604 -0.8995 0.4691 -0.9126 0.4596 0.4684 0.4561 -0.9116 0.4665 -0.9005 0.4717 0.4700 -0.9437 0.4484 0.4425 -0.9110 0.4558 0.4588 1.6038 0.8264 0.8306 0.7731 1.6834 0.8035 1.6236 0.8117 0.7660 0.7764 1.6350 0.8058 1.6894 0.7632 0.8051 1.5901 0.8207 0.8306 1.6251 0.8158 0.7742 1.6038 0.8264 0.8306 0.7731 1.6834 0.8035 1.6236 0.8117 0.7660 0.7764 1.6350 0.8058 1.6894 0.7632 0.8051 1.5901 0.8207 0.8306 1.6251 0.8158 0.7742 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.6859 0.6823 0.1865 0.1419 0.1496 0.7724 0.6330 0.7638 0.1160 0.1325 0.1684 0.6796 0.7777 0.1380 0.1308 0.6624 0.1422 0.7601 0.6146 0.7030 0.6941 0.6801 0.7758 0 1 0 2 0 14 1 18 2 15 3 10 4 5 4 8 4 16 4 19 5 10 6 7 6 9 6 17 7 12 10 11 11 12 12 13 12 14 15 16 15 17 18 19 18 20 -0.007667012 -533.958282492969 1.81285 0.35040 2.16324 0.46898 -0.03101 0.43797 1.10233 0.03069 1.13302 2.48096 6.30611 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:-.9457,1.2749,-1.2932;-.4631,1.8566,-.6726;-1.4785,.7037,-.7025;2.7331,.3055,.4891;.1619,.2869,2.0262;.938,-.0862,1.5405;-.8797,-2.6601,-.8813;-.2527,-2.0341,-1.296;.347,.1594,2.9618;-.3763,-3.0546,-.1644;2.2488,-.524,.5278;1.807,-.5901,-.3471;.8067,-.6704,-1.7756;1.1951,-.6096,-2.6535;.19,.1038,-1.6826;-2.0895,-.5244,.5244;-1.3773,-.3064,1.1524;-1.7566,-1.3159,.059;.3836,2.7239,.7125;.3233,1.9427,1.2974;-.3032,3.3169,1.0341; 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 394.8028228046 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 3.316e-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 0.004 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:-.9457,1.2749,-1.2932;-.4631,1.8566,-.6726;-1.4785,.7037,-.7025;2.7331,.3055,.4891;.1619,.2869,2.0262;.938,-.0862,1.5405;-.8797,-2.6601,-.8813;-.2527,-2.0341,-1.296;.347,.1594,2.9618;-.3763,-3.0546,-.1644;2.2488,-.524,.5278;1.807,-.5901,-.3471;.8067,-.6704,-1.7756;1.1951,-.6096,-2.6535;.19,.1038,-1.6826;-2.0895,-.5244,.5244;-1.3773,-.3064,1.1524;-1.7566,-1.3159,.059;.3836,2.7239,.7125;.3233,1.9427,1.2974;-.3032,3.3169,1.0341; 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 1527 GEPOL Volume 821.5812 GEPOL Surface-area 661.8710 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.2s -534.01032146 394.80282280 -928.81314426 -1522.32753521 593.51439095 -0.06298843 -1064.67551286 530.66519140 2.00630365 35.000021410187 35.000021410187 70.000042820375 -35.077374726758 -3.126661482894 -38.204036209653 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 -530.3493 -530.2878 -530.1469 -530.0737 -530.0251 -529.8690 -529.7601 -30.5747 -30.3012 -30.1228 -30.0052 -29.7908 -29.7134 -29.3953 -16.3056 -16.2333 -15.9235 -15.7630 -15.7234 -15.5912 -15.5675 -13.1083 -13.0140 -12.4701 -12.3011 -12.2855 -11.8668 -11.5158 -10.1945 -10.1829 -10.0278 -9.9410 -9.9187 -9.8860 -9.6802 2.8920 4.1937 4.7845 4.9449 5.2380 6.0517 7.2209 7.9859 8.0625 8.5368 9.1999 9.3215 9.5487 9.6627 22.6388 22.8394 23.0808 23.4661 23.6454 23.8607 25.0173 25.1212 25.2397 25.9582 26.3908 26.5672 26.9257 27.2028 27.4663 27.7307 28.3834 28.9904 29.1023 30.4495 30.5477 30.9672 31.2806 31.5697 32.0827 32.2945 32.6983 33.3289 33.9701 34.3272 34.4961 36.5338 37.2984 38.8675 39.4949 46.5863 47.6965 48.0554 48.1573 48.2739 48.3297 48.4389 48.4513 48.5811 48.6260 48.7610 48.7809 48.8108 48.9665 49.0639 49.1807 49.3403 49.4778 49.6372 50.1050 50.9809 51.3814 53.0673 53.5693 53.8147 53.9363 55.2991 56.1688 67.9753 68.3184 68.4814 69.2612 69.5122 70.0096 70.7520 73.6151 73.7841 74.0419 74.4530 74.7886 74.8618 75.3533 687.3625 688.3385 691.9261 694.1816 694.6246 694.9580 696.6125 -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 -0.940170 0.447496 0.443701 0.460170 -0.898905 0.468730 -0.912513 0.459679 0.468539 0.456183 -0.911543 0.466322 -0.900236 0.471752 0.469661 -0.943642 0.448382 0.442590 -0.910944 0.455989 0.458761 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 8.9402 0.5525 0.5563 0.5398 8.8989 0.5313 8.9125 0.5403 0.5315 0.5438 8.9115 0.5337 8.9002 0.5282 0.5303 8.9436 0.5516 0.5574 8.9109 0.5440 0.5412 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 -0.9402 0.4475 0.4437 0.4602 -0.8989 0.4687 -0.9125 0.4597 0.4685 0.4562 -0.9115 0.4663 -0.9002 0.4718 0.4697 -0.9436 0.4484 0.4426 -0.9109 0.4560 0.4588 1.6031 0.8265 0.8307 0.7732 1.6840 0.8040 1.6239 0.8117 0.7658 0.7763 1.6349 0.8060 1.6897 0.7632 0.8056 1.5901 0.8206 0.8306 1.6252 0.8156 0.7742 1.6031 0.8265 0.8307 0.7732 1.6840 0.8040 1.6239 0.8117 0.7658 0.7763 1.6349 0.8060 1.6897 0.7632 0.8056 1.5901 0.8206 0.8306 1.6252 0.8156 0.7742 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.6858 0.6823 0.1860 0.1420 0.1495 0.7726 0.6343 0.7637 0.1156 0.1323 0.1676 0.6798 0.7776 0.1382 0.1306 0.6632 0.1417 0.7602 0.6156 0.7033 0.6938 0.6800 0.7757 0 1 0 2 0 14 1 18 2 15 3 10 4 5 4 8 4 16 4 19 5 10 6 7 6 9 6 17 7 12 10 11 11 12 12 13 12 14 15 16 15 17 18 19 18 20 -0.007662577 -533.958288196303 1.79259 0.34859 2.14118 0.48137 -0.03203 0.44934 1.11010 0.03447 1.14457 2.46913 6.27603 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:-.9502,1.2734,-1.2887;-.4708,1.8617,-.6715;-1.4806,.7023,-.6961;2.7446,.2759,.4948;.1686,.3035,2.0249;.9413,-.0803,1.5425;-.8852,-2.6591,-.8942;-.2551,-2.0346,-1.3061;.3528,.1822,2.9614;-.3813,-3.0674,-.1847;2.2461,-.5454,.5322;1.8057,-.6033,-.3442;.8081,-.6687,-1.7731;1.2017,-.5999,-2.6482;.1937,.1064,-1.6768;-2.0812,-.5294,.5321;-1.3679,-.308,1.1572;-1.7493,-1.3186,.0629;.3715,2.7339,.7088;.3186,1.9521,1.294;-.3193,3.3218,1.0292; 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 394.6853835318 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 3.322e-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:-.9502,1.2734,-1.2887;-.4708,1.8617,-.6715;-1.4806,.7023,-.6961;2.7446,.2759,.4948;.1686,.3035,2.0249;.9413,-.0803,1.5425;-.8852,-2.6591,-.8942;-.2551,-2.0346,-1.3061;.3528,.1822,2.9614;-.3813,-3.0674,-.1847;2.2461,-.5454,.5322;1.8057,-.6033,-.3442;.8081,-.6687,-1.7731;1.2017,-.5999,-2.6482;.1937,.1064,-1.6768;-2.0812,-.5294,.5321;-1.3679,-.308,1.1572;-1.7493,-1.3186,.0629;.3715,2.7339,.7088;.3186,1.9521,1.294;-.3193,3.3218,1.0292; 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 1526 GEPOL Volume 821.4865 GEPOL Surface-area 661.5881 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.2s -534.01037524 394.68538353 -928.69575877 -1522.10744474 593.41168598 -0.06309581 -1064.67575253 530.66537730 2.00630340 35.000019176521 35.000019176521 70.000038353042 -35.077639725575 -3.126738908426 -38.204378634001 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 -530.3500 -530.2899 -530.1450 -530.0634 -530.0261 -529.8604 -529.7542 -30.5747 -30.3040 -30.1191 -30.0025 -29.7857 -29.7126 -29.3910 -16.3035 -16.2330 -15.9191 -15.7643 -15.7333 -15.6010 -15.5695 -13.1077 -13.0116 -12.4646 -12.2982 -12.2783 -11.8633 -11.5128 -10.1956 -10.1824 -10.0278 -9.9342 -9.9182 -9.8836 -9.6758 2.9002 4.1951 4.7946 4.9339 5.2420 6.0542 7.2190 7.9987 8.0580 8.5571 9.2075 9.3262 9.5546 9.6631 22.6232 22.8499 23.1086 23.4808 23.6489 23.8542 25.0147 25.1185 25.2468 25.9667 26.3878 26.5579 26.9229 27.1946 27.4682 27.7210 28.3827 28.9877 29.0885 30.4541 30.5561 30.9758 31.3007 31.5482 32.0959 32.2928 32.6884 33.3208 33.9685 34.3216 34.4925 36.5371 37.3058 38.8661 39.4826 46.5997 47.7048 48.0565 48.1609 48.2777 48.3256 48.4389 48.4556 48.5806 48.6310 48.7623 48.7798 48.8129 48.9607 49.0664 49.1853 49.3498 49.4793 49.6461 50.1159 50.9647 51.3762 53.0742 53.5538 53.8194 53.9441 55.3043 56.1500 67.9746 68.3634 68.4872 69.2720 69.5205 69.9996 70.7608 73.6758 73.7635 74.0212 74.4508 74.8089 74.8750 75.3633 687.3735 688.3393 691.9382 694.1915 694.6386 694.9555 696.6162 -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 -0.940621 0.447548 0.443563 0.460184 -0.898409 0.468645 -0.912439 0.459756 0.468676 0.456350 -0.911737 0.466321 -0.899926 0.471761 0.469500 -0.943784 0.448435 0.442633 -0.911486 0.456374 0.458655 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 0.5525 0.5564 0.5398 8.8984 0.5314 8.9124 0.5402 0.5313 0.5436 8.9117 0.5337 8.8999 0.5282 0.5305 8.9438 0.5516 0.5574 8.9115 0.5436 0.5413 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 0.4475 0.4436 0.4602 -0.8984 0.4686 -0.9124 0.4598 0.4687 0.4564 -0.9117 0.4663 -0.8999 0.4718 0.4695 -0.9438 0.4484 0.4426 -0.9115 0.4564 0.4587 1.6025 0.8265 0.8308 0.7731 1.6850 0.8042 1.6240 0.8115 0.7657 0.7761 1.6347 0.8060 1.6900 0.7631 0.8058 1.5897 0.8205 0.8307 1.6248 0.8153 0.7743 1.6025 0.8265 0.8308 0.7731 1.6850 0.8042 1.6240 0.8115 0.7657 0.7761 1.6347 0.8060 1.6900 0.7631 0.8058 1.5897 0.8205 0.8307 1.6248 0.8153 0.7743 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.6852 0.6826 0.1856 0.1427 0.1494 0.7727 0.6345 0.7636 0.1155 0.1333 0.1676 0.6801 0.7775 0.1383 0.1302 0.6630 0.1419 0.7602 0.6162 0.7033 0.6937 0.6789 0.7758 0 1 0 2 0 14 1 18 2 15 3 10 4 5 4 8 4 16 4 19 5 10 6 7 6 9 6 17 7 12 10 11 11 12 12 13 12 14 15 16 15 17 18 19 18 20 -0.007652987 -533.958316462405 1.81324 0.34990 2.16314 0.47784 -0.03567 0.44217 1.10742 0.03687 1.14429 2.48679 6.32091 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:-.9529,1.2752,-1.2848;-.4744,1.864,-.6676;-1.4786,.6994,-.6923;2.7578,.2583,.4963;.1712,.3138,2.0239;.9403,-.0782,1.5439;-.8884,-2.659,-.9005;-.2561,-2.0354,-1.3094;.3552,.1961,2.9609;-.385,-3.0751,-.1941;2.2466,-.5572,.5349;1.8053,-.6092,-.3409;.8091,-.667,-1.7728;1.2053,-.5927,-2.6467;.1902,.1036,-1.6766;-2.0793,-.5351,.5352;-1.3648,-.3118,1.1577;-1.7456,-1.3208,.062;.3659,2.743,.7073;.3183,1.9604,1.2919;-.3283,3.3262,1.0282; 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 394.4314342624 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 3.327e-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:-.9529,1.2752,-1.2848;-.4744,1.864,-.6676;-1.4786,.6994,-.6923;2.7578,.2583,.4963;.1712,.3138,2.0239;.9403,-.0782,1.5439;-.8884,-2.659,-.9005;-.2561,-2.0354,-1.3094;.3552,.1961,2.9609;-.385,-3.0751,-.1941;2.2466,-.5572,.5349;1.8053,-.6092,-.3409;.8091,-.667,-1.7728;1.2053,-.5927,-2.6467;.1902,.1036,-1.6766;-2.0793,-.5351,.5352;-1.3648,-.3118,1.1577;-1.7456,-1.3208,.062;.3659,2.743,.7073;.3183,1.9604,1.2919;-.3283,3.3262,1.0282; 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 1523 GEPOL Volume 821.7967 GEPOL Surface-area 661.9125 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.2s -534.01034545 394.43143426 -928.44177971 -1521.60125234 593.15947263 -0.06329655 -1064.67271375 530.66236830 2.00630905 35.000016875132 35.000016875132 70.000033750265 -35.077267688871 -3.126611953130 -38.203879642001 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 -530.3535 -530.2972 -530.1365 -530.0632 -530.0284 -529.8562 -529.7569 -30.5717 -30.3070 -30.1140 -30.0033 -29.7849 -29.7128 -29.3930 -16.3024 -16.2317 -15.9094 -15.7614 -15.7411 -15.6045 -15.5673 -13.1032 -13.0085 -12.4620 -12.2967 -12.2772 -11.8657 -11.5168 -10.1982 -10.1857 -10.0232 -9.9340 -9.9190 -9.8796 -9.6809 2.8993 4.1919 4.7940 4.9211 5.2367 6.0497 7.2185 7.9960 8.0467 8.5616 9.2107 9.3271 9.5519 9.6584 22.6310 22.8594 23.1260 23.4896 23.6483 23.8436 25.0135 25.1348 25.2489 25.9769 26.3842 26.5601 26.9211 27.1919 27.4743 27.7204 28.3775 28.9776 29.0796 30.4497 30.5464 30.9797 31.2968 31.5303 32.0936 32.2875 32.6774 33.3191 33.9518 34.3105 34.4899 36.5237 37.2933 38.8944 39.4820 46.5942 47.7048 48.0529 48.1616 48.2797 48.3236 48.4383 48.4584 48.5775 48.6292 48.7636 48.7802 48.8189 48.9543 49.0722 49.1912 49.3542 49.4775 49.6589 50.1194 50.9666 51.3652 53.0932 53.5567 53.8394 53.9567 55.3134 56.1541 67.9609 68.3658 68.4481 69.2852 69.5204 69.9833 70.7493 73.6871 73.7833 74.0070 74.4317 74.7577 74.8850 75.3464 687.3681 688.3393 691.9369 694.2074 694.6366 694.9293 696.6151 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 -0.940808 0.447409 0.443330 0.460080 -0.898145 0.468513 -0.912074 0.459783 0.468792 0.456476 -0.911618 0.466110 -0.899819 0.471841 0.469261 -0.943836 0.448350 0.442768 -0.911633 0.456564 0.458657 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 8.9408 0.5526 0.5567 0.5399 8.8981 0.5315 8.9121 0.5402 0.5312 0.5435 8.9116 0.5339 8.8998 0.5282 0.5307 8.9438 0.5517 0.5572 8.9116 0.5434 0.5413 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 -0.9408 0.4474 0.4433 0.4601 -0.8981 0.4685 -0.9121 0.4598 0.4688 0.4565 -0.9116 0.4661 -0.8998 0.4718 0.4693 -0.9438 0.4483 0.4428 -0.9116 0.4566 0.4587 1.6019 0.8268 0.8310 0.7732 1.6854 0.8044 1.6246 0.8114 0.7656 0.7761 1.6345 0.8062 1.6899 0.7631 0.8061 1.5895 0.8205 0.8307 1.6247 0.8152 0.7743 1.6019 0.8268 0.8310 0.7732 1.6854 0.8044 1.6246 0.8114 0.7656 0.7761 1.6345 0.8062 1.6899 0.7631 0.8061 1.5895 0.8205 0.8307 1.6247 0.8152 0.7743 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.6851 0.6828 0.1851 0.1430 0.1493 0.7729 0.6353 0.7635 0.1151 0.1335 0.1670 0.6804 0.7774 0.1387 0.1298 0.6635 0.1416 0.7602 0.6171 0.7037 0.6932 0.6786 0.7758 0 1 0 2 0 14 1 18 2 15 3 10 4 5 4 8 4 16 4 19 5 10 6 7 6 9 6 17 7 12 10 11 11 12 12 13 12 14 15 16 15 17 18 19 18 20 -0.007642413 -533.958335371277 1.82737 0.35000 2.17737 0.46403 -0.03881 0.42522 1.10443 0.03846 1.14289 2.49559 6.34328 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:-.9529,1.2752,-1.2848;-.4744,1.864,-.6676;-1.4786,.6994,-.6923;2.7578,.2583,.4963;.1712,.3138,2.0239;.9403,-.0782,1.5439;-.8884,-2.659,-.9005;-.2561,-2.0354,-1.3094;.3552,.1961,2.9609;-.385,-3.0751,-.1941;2.2466,-.5572,.5349;1.8053,-.6092,-.3409;.8091,-.667,-1.7728;1.2053,-.5927,-2.6467;.1902,.1036,-1.6766;-2.0793,-.5351,.5352;-1.3648,-.3118,1.1577;-1.7456,-1.3208,.062;.3659,2.743,.7073;.3183,1.9604,1.2919;-.3283,3.3262,1.0282; 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 394.4314342624 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 3.327e-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 0.018 sec Total time needed 0.024 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:-.9529,1.2752,-1.2848;-.4744,1.864,-.6676;-1.4786,.6994,-.6923;2.7578,.2583,.4963;.1712,.3138,2.0239;.9403,-.0782,1.5439;-.8884,-2.659,-.9005;-.2561,-2.0354,-1.3094;.3552,.1961,2.9609;-.385,-3.0751,-.1941;2.2466,-.5572,.5349;1.8053,-.6092,-.3409;.8091,-.667,-1.7728;1.2053,-.5927,-2.6467;.1902,.1036,-1.6766;-2.0793,-.5351,.5352;-1.3648,-.3118,1.1577;-1.7456,-1.3208,.062;.3659,2.743,.7073;.3183,1.9604,1.2919;-.3283,3.3262,1.0282; 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 1523 GEPOL Volume 821.7967 GEPOL Surface-area 661.9125 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.2s -534.01036032 394.43143426 -928.44179458 -1521.60178657 593.15999199 -0.06329696 -1064.67360161 530.66324128 2.00630743 35.000016876714 35.000016876714 70.000033753429 -35.077292706316 -3.126612586772 -38.203905293088 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 -530.3521 -530.2934 -530.1466 -530.0611 -530.0326 -529.8570 -529.7547 -30.5720 -30.3064 -30.1152 -30.0041 -29.7850 -29.7133 -29.3925 -16.3023 -16.2310 -15.9116 -15.7624 -15.7405 -15.6040 -15.5669 -13.1041 -13.0083 -12.4623 -12.2980 -12.2768 -11.8659 -11.5173 -10.1983 -10.1851 -10.0258 -9.9334 -9.9206 -9.8795 -9.6799 2.8991 4.1917 4.7935 4.9207 5.2363 6.0499 7.2187 7.9961 8.0463 8.5616 9.2108 9.3271 9.5517 9.6588 22.6312 22.8596 23.1255 23.4895 23.6483 23.8431 25.0134 25.1344 25.2487 25.9767 26.3844 26.5600 26.9201 27.1915 27.4743 27.7199 28.3775 28.9776 29.0795 30.4503 30.5468 30.9797 31.2968 31.5293 32.0929 32.2879 32.6765 33.3193 33.9513 34.3106 34.4899 36.5228 37.2935 38.8947 39.4818 46.5940 47.7044 48.0532 48.1607 48.2788 48.3237 48.4381 48.4581 48.5776 48.6296 48.7632 48.7791 48.8183 48.9546 49.0713 49.1907 49.3546 49.4764 49.6595 50.1194 50.9658 51.3656 53.0934 53.5558 53.8397 53.9570 55.3131 56.1545 67.9602 68.3658 68.4462 69.2856 69.5206 69.9831 70.7497 73.6877 73.7827 74.0059 74.4315 74.7579 74.8854 75.3460 687.3683 688.3374 691.9357 694.2070 694.6372 694.9268 696.6153 -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 -0.940847 0.447412 0.443312 0.460112 -0.898044 0.468495 -0.912118 0.459800 0.468770 0.456504 -0.911756 0.466162 -0.899777 0.471818 0.469261 -0.943796 0.448320 0.442774 -0.911609 0.456567 0.458640 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 8.9408 0.5526 0.5567 0.5399 8.8980 0.5315 8.9121 0.5402 0.5312 0.5435 8.9118 0.5338 8.8998 0.5282 0.5307 8.9438 0.5517 0.5572 8.9116 0.5434 0.5414 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 -0.9408 0.4474 0.4433 0.4601 -0.8980 0.4685 -0.9121 0.4598 0.4688 0.4565 -0.9118 0.4662 -0.8998 0.4718 0.4693 -0.9438 0.4483 0.4428 -0.9116 0.4566 0.4586 1.6019 0.8268 0.8310 0.7732 1.6855 0.8044 1.6245 0.8114 0.7656 0.7760 1.6343 0.8061 1.6900 0.7631 0.8061 1.5896 0.8205 0.8307 1.6248 0.8152 0.7743 1.6019 0.8268 0.8310 0.7732 1.6855 0.8044 1.6245 0.8114 0.7656 0.7760 1.6343 0.8061 1.6900 0.7631 0.8061 1.5896 0.8205 0.8307 1.6248 0.8152 0.7743 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.6851 0.6828 0.1850 0.1431 0.1493 0.7729 0.6354 0.7636 0.1151 0.1335 0.1669 0.6804 0.7774 0.1387 0.1297 0.6635 0.1415 0.7602 0.6172 0.7037 0.6932 0.6786 0.7758 0 1 0 2 0 14 1 18 2 15 3 10 4 5 4 8 4 16 4 19 5 10 6 7 6 9 6 17 7 12 10 11 11 12 12 13 12 14 15 16 15 17 18 19 18 20 -0.007642413 -533.958350247246 1.82737 0.34977 2.17714 0.46403 -0.03880 0.42523 1.10443 0.03864 1.14307 2.49548 6.34299