Orca 5.0.3 RELEASE 1 2 8s4p1d 4s 4s2p1d 2s 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 O H H H H O H O H H H O H O H O H H O H H O H H 1 2 2 2 2 1 2 1 2 2 2 1 2 1 2 1 2 2 1 2 2 1 2 2 127.99519999999998 AuxInfo=1/0/N:1;12;14;6;8;16;19;22/rA:24nOHHHHOHOHHHOHOHOHHOHHOHH/rB:s1;s1;;;;s6;;s8;s6;s8;s4;s12;s5;s14;;s16;s16;;s19;s19;;s22;s22;/rC:-.1545,1.2624,-2.2996;.6339,1.2755,-1.7293;-.5356,.3844,-2.1202;-.7065,.7504,1.4531;-1.2758,-2.0653,-1.8128;.7549,-2.4484,2.0695;1.2934,-1.8177,2.5756;-1.3903,-.9556,1.2838;-1.329,-1.1212,.3161;-.0859,-1.9663,1.8841;-2.3247,-1.1264,1.5325;-.2506,1.6104,1.4145;-.756,2.133,.7579;-.8739,-1.3198,-1.3521;.0593,-1.59,-1.1553;-1.5818,2.9507,-.6598;-1.1284,2.3735,-1.3161;-1.1387,3.8018,-.7494;1.7785,.9278,-.2213;2.5662,1.4396,-.0134;1.0899,1.1941,.4407;1.641,-1.8238,-.5193;1.4035,-2.1348,.3787;1.8237,-.8697,-.3982; Method DFT(GTOs) Exchange PBE PBE kappa parameter XKappa 1.024500 XMuePBE 0.123457 Correlation PBE PBE beta parameter CBetaPBE 0.030000 LDAOpt PW91-LDA PostSCFGGA off Hybrid DFT is turned on ScalHFX 0.420000 ScalDFX 0.580000 ScalDFC 1.000000 ScalLDAC 1.000000 Perturbative correction 0.000000 Density functional embedding theory OFF RI-approximation to the Coulomb term is turned on functions 568 RIJ-ON(X) (HFX calculated with O(N)) on functions 568 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 80 Dim 152 ENuc 496.5024393736 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 3.464e-02 Time for diagonalization 0.007 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.009 sec Total time needed 0.017 sec 0 1 pbeh-3c DEFGRID2 loosescf smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 cpcm smd true smdsolvent "WATER" 127.99519999999998 AuxInfo=1/0/N:1;12;14;6;8;16;19;22/rA:24nOHHHHOHOHHHOHOHOHHOHHOHH/rB:s1;s1;;;;s6;;s8;s6;s8;s4;s12;s5;s14;;s16;s16;;s19;s19;;s22;s22;/rC:-.1545,1.2624,-2.2996;.6339,1.2755,-1.7293;-.5356,.3844,-2.1202;-.7065,.7504,1.4531;-1.2758,-2.0653,-1.8128;.7549,-2.4484,2.0695;1.2934,-1.8177,2.5756;-1.3903,-.9556,1.2838;-1.329,-1.1212,.3161;-.0859,-1.9663,1.8841;-2.3247,-1.1264,1.5325;-.2506,1.6104,1.4145;-.756,2.133,.7579;-.8739,-1.3198,-1.3521;.0593,-1.59,-1.1553;-1.5818,2.9507,-.6598;-1.1284,2.3735,-1.3161;-1.1387,3.8018,-.7494;1.7785,.9278,-.2213;2.5662,1.4396,-.0134;1.0899,1.1941,.4407;1.641,-1.8238,-.5193;1.4035,-2.1348,.3787;1.8237,-.8697,-.3982; 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 1740 GEPOL Volume 931.9256 GEPOL Surface-area 740.0524 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.7s) Overall time for CPCM initialization 0.8s -610.30217772 496.50243937 -1106.80461710 -1830.45343584 723.64881874 -0.06570996 -1216.67342673 606.37124901 2.00648271 39.999997860891 39.999997860891 79.999995721782 -40.074901695244 -3.574225567387 -43.649127262631 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -530.4677 -530.3717 -530.2026 -530.0391 -529.9859 -529.9431 -529.8478 -529.8193 -30.5777 -30.2637 -30.1409 -30.0317 -29.8804 -29.7424 -29.5000 -29.4153 -16.3958 -16.0713 -15.9766 -15.8055 -15.7152 -15.6476 -15.6125 -15.5668 -13.2470 -13.0997 -12.5676 -12.4599 -12.1360 -12.0856 -11.8341 -11.3904 -10.2629 -10.1713 -10.0848 -9.9461 -9.8954 -9.8444 -9.7864 -9.7713 2.8122 4.1138 4.5311 4.5789 5.0147 6.3624 6.5099 6.7008 7.8275 8.4148 8.6091 9.0414 9.1253 9.3847 9.5439 9.6684 22.1734 22.3382 23.1970 23.4679 23.7628 23.9994 24.4356 24.6542 25.0603 25.3166 25.5442 25.8693 26.1996 26.8095 26.9957 27.2010 27.7077 28.1694 28.4768 28.9018 29.1844 29.9236 30.1834 30.8387 31.0620 31.2700 31.4661 31.9396 32.4102 32.6098 33.1539 33.6236 33.8405 34.5131 34.6303 35.9546 37.2681 37.9103 39.3103 39.8174 46.2699 47.0227 48.1057 48.1386 48.2135 48.3169 48.3820 48.5029 48.5235 48.5682 48.6160 48.6601 48.7293 48.8457 48.9050 48.9689 49.1323 49.2489 49.3174 49.4854 49.5658 49.9401 50.2907 52.0026 52.2425 53.0550 53.5256 53.6944 54.1552 54.8651 55.2310 55.7571 67.5241 67.9978 68.6621 68.8470 69.2422 69.5564 70.3341 70.5031 73.2889 73.7128 74.2328 74.3356 74.4621 74.6352 74.9336 75.0819 686.9164 687.9563 692.0026 692.9234 694.2484 694.4748 695.9315 696.5580 -0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 O H H H H O H O H H H O H O H O H H O H H O H H -0.929851 0.448619 0.453217 0.454813 0.470876 -0.914224 0.455887 -0.892001 0.472150 0.460418 0.473265 -0.942820 0.446564 -0.896594 0.465463 -0.915949 0.453810 0.455845 -0.903036 0.466196 0.462467 -0.944141 0.445156 0.453870 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 O H H H H O H O H H H O H O H O H H O H H O H H 8.9299 0.5514 0.5468 0.5452 0.5291 8.9142 0.5441 8.8920 0.5279 0.5396 0.5267 8.9428 0.5534 8.8966 0.5345 8.9159 0.5462 0.5442 8.9030 0.5338 0.5375 8.9441 0.5548 0.5461 8.0000 1.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 -0.9299 0.4486 0.4532 0.4548 0.4709 -0.9142 0.4559 -0.8920 0.4721 0.4604 0.4733 -0.9428 0.4466 -0.8966 0.4655 -0.9159 0.4538 0.4558 -0.9030 0.4662 0.4625 -0.9441 0.4452 0.4539 1.6126 0.8187 0.8138 0.8145 0.7639 1.6232 0.7769 1.6986 0.7989 0.8111 0.7622 1.5998 0.8283 1.6898 0.8086 1.6188 0.8213 0.7763 1.6732 0.7678 0.8137 1.5988 0.8291 0.8165 1.6126 0.8187 0.8138 0.8145 0.7639 1.6232 0.7769 1.6986 0.7989 0.8111 0.7622 1.5998 0.8283 1.6898 0.8086 1.6188 0.8213 0.7763 1.6732 0.7678 0.8137 1.5988 0.8291 0.8165 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.7078 0.7062 0.1547 0.1105 0.1101 0.1221 0.6932 0.7617 0.7774 0.6719 0.1439 0.6415 0.1375 0.7594 0.1520 0.6822 0.1787 0.1454 0.6279 0.1781 0.6659 0.7785 0.7655 0.6304 0.1288 0.6859 0.6874 0 1 0 2 0 16 1 18 2 13 3 7 3 11 4 13 5 6 5 9 5 22 7 8 7 9 7 10 8 13 11 12 11 20 12 15 13 14 14 21 15 16 15 17 18 19 18 20 18 23 21 22 21 23 -0.009160969 -610.239627569308 -0.21421 -0.18639 -0.40060 0.21093 -0.17410 0.03682 0.50949 0.04682 0.55631 0.68652 1.74500 Orca 5.0.3 RELEASE 1 2 8s4p1d 4s 4s2p1d 2s 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 O H H H H O H O H H H O H O H O H H O H H O H H 1 2 2 2 2 1 2 1 2 2 2 1 2 1 2 1 2 2 1 2 2 1 2 2 127.99519999999998 AuxInfo=1/0/N:1;12;14;6;8;16;19;22/rA:24nOHHHHOHOHHHOHOHOHHOHHOHH/rB:s1;s1;;;;s6;;s8;s6;s8;s4;s12;s5;s14;;s16;s16;;s19;s19;;s22;s22;/rC:-.1528,1.2623,-2.3023;.6363,1.2721,-1.7335;-.5329,.3842,-2.1244;-.7118,.7491,1.4492;-1.2747,-2.0647,-1.8105;.7539,-2.4487,2.0632;1.2875,-1.8291,2.5723;-1.4004,-.9539,1.2897;-1.3431,-1.0984,.3172;-.08,-1.9617,1.8874;-2.3176,-1.131,1.5314;-.2492,1.6065,1.4109;-.757,2.1303,.7587;-.8746,-1.3199,-1.3502;.0545,-1.5941,-1.1442;-1.5782,2.9406,-.6591;-1.123,2.3674,-1.3148;-1.1367,3.7916,-.7424;1.7797,.9342,-.2257;2.5653,1.4464,-.0124;1.0934,1.191,.4398;1.641,-1.8176,-.5204;1.4072,-2.1269,.378;1.8259,-.8651,-.3985; Method DFT(GTOs) Exchange PBE PBE kappa parameter XKappa 1.024500 XMuePBE 0.123457 Correlation PBE PBE beta parameter CBetaPBE 0.030000 LDAOpt PW91-LDA PostSCFGGA off Hybrid DFT is turned on ScalHFX 0.420000 ScalDFX 0.580000 ScalDFC 1.000000 ScalLDAC 1.000000 Perturbative correction 0.000000 Density functional embedding theory OFF RI-approximation to the Coulomb term is turned on functions 568 RIJ-ON(X) (HFX calculated with O(N)) on functions 568 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 80 Dim 152 ENuc 496.8597631964 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 3.458e-02 Time for diagonalization 0.007 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.009 sec Total time needed 0.016 sec 0 1 pbeh-3c DEFGRID2 loosescf smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 cpcm smd true smdsolvent "WATER" 127.99519999999998 AuxInfo=1/0/N:1;12;14;6;8;16;19;22/rA:24nOHHHHOHOHHHOHOHOHHOHHOHH/rB:s1;s1;;;;s6;;s8;s6;s8;s4;s12;s5;s14;;s16;s16;;s19;s19;;s22;s22;/rC:-.1528,1.2623,-2.3023;.6363,1.2721,-1.7335;-.5329,.3842,-2.1244;-.7118,.7491,1.4492;-1.2747,-2.0647,-1.8105;.7539,-2.4487,2.0632;1.2875,-1.8291,2.5723;-1.4004,-.9539,1.2897;-1.3431,-1.0984,.3172;-.08,-1.9617,1.8874;-2.3176,-1.131,1.5314;-.2492,1.6065,1.4109;-.757,2.1303,.7587;-.8746,-1.3199,-1.3502;.0545,-1.5941,-1.1442;-1.5782,2.9406,-.6591;-1.123,2.3674,-1.3148;-1.1367,3.7916,-.7424;1.7797,.9342,-.2257;2.5653,1.4464,-.0124;1.0934,1.191,.4398;1.641,-1.8176,-.5204;1.4072,-2.1269,.378;1.8259,-.8651,-.3985; 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 1740 GEPOL Volume 930.7356 GEPOL Surface-area 738.9145 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.5s) Overall time for CPCM initialization 0.6s -610.30263388 496.85976320 -1107.16239707 -1831.12044609 723.95804902 -0.06535764 -1216.75136973 606.44873585 2.00635486 39.999997783910 39.999997783910 79.999995567820 -40.085008765885 -3.574964655191 -43.659973421076 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -530.4376 -530.3604 -530.2007 -530.0333 -529.9785 -529.9437 -529.8401 -529.8186 -30.6149 -30.2922 -30.1762 -30.0586 -29.9463 -29.7577 -29.5321 -29.4316 -16.4453 -16.0792 -16.0043 -15.8068 -15.7674 -15.6612 -15.6191 -15.5733 -13.2610 -13.1254 -12.5772 -12.4768 -12.1413 -12.0953 -11.8691 -11.4062 -10.2857 -10.1686 -10.0900 -9.9482 -9.9198 -9.8458 -9.7952 -9.7677 2.8390 4.1634 4.5560 4.6113 5.0893 6.3752 6.5530 6.7350 7.8629 8.4473 8.6447 9.0624 9.1123 9.4039 9.5611 9.6874 22.1599 22.3598 23.1896 23.4864 23.7603 24.0013 24.4564 24.6512 25.0719 25.3298 25.5542 25.9210 26.2399 26.9682 27.0125 27.2653 27.7287 28.1791 28.5015 28.9160 29.2316 29.9188 30.1629 30.8767 31.1210 31.2890 31.4804 31.9575 32.4678 32.6165 33.1904 33.6663 33.8442 34.5378 34.6440 35.9893 37.2687 37.9180 39.3355 39.8492 46.2644 47.0083 48.0996 48.1164 48.1918 48.3043 48.3507 48.4670 48.5201 48.5398 48.6029 48.6490 48.7038 48.8391 48.9046 48.9547 49.1233 49.2242 49.3107 49.4521 49.5459 49.9213 50.2815 52.0107 52.2606 53.0892 53.5050 53.6765 54.1570 54.8853 55.2599 55.7647 67.5800 68.1818 68.8433 69.0435 69.4491 69.6136 70.3909 70.6652 73.3402 73.8106 74.2396 74.4399 74.5831 74.7258 74.9113 75.1454 686.9610 687.9749 692.0441 692.9610 694.2305 694.4868 695.9748 696.5635 0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 O H H H H O H O H H H O H O H O H H O H H O H H -0.929701 0.448825 0.453101 0.454682 0.470592 -0.913527 0.456348 -0.892220 0.471733 0.460407 0.472902 -0.943241 0.446741 -0.896978 0.465299 -0.916197 0.454033 0.455897 -0.902968 0.466181 0.462564 -0.943951 0.445678 0.453801 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 O H H H H O H O H H H O H O H O H H O H H O H H 8.9297 0.5512 0.5469 0.5453 0.5294 8.9135 0.5437 8.8922 0.5283 0.5396 0.5271 8.9432 0.5533 8.8970 0.5347 8.9162 0.5460 0.5441 8.9030 0.5338 0.5374 8.9440 0.5543 0.5462 8.0000 1.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 -0.9297 0.4488 0.4531 0.4547 0.4706 -0.9135 0.4563 -0.8922 0.4717 0.4604 0.4729 -0.9432 0.4467 -0.8970 0.4653 -0.9162 0.4540 0.4559 -0.9030 0.4662 0.4626 -0.9440 0.4457 0.4538 1.6130 0.8186 0.8139 0.8144 0.7641 1.6243 0.7762 1.6979 0.7992 0.8112 0.7620 1.5993 0.8282 1.6886 0.8089 1.6187 0.8215 0.7762 1.6734 0.7679 0.8137 1.5992 0.8285 0.8166 1.6130 0.8186 0.8139 0.8144 0.7641 1.6243 0.7762 1.6979 0.7992 0.8112 0.7620 1.5993 0.8282 1.6886 0.8089 1.6187 0.8215 0.7762 1.6734 0.7679 0.8137 1.5992 0.8285 0.8166 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.7075 0.7066 0.1552 0.1107 0.1098 0.1219 0.6934 0.7620 0.7773 0.6746 0.1433 0.6434 0.1352 0.7597 0.1508 0.6818 0.1783 0.1459 0.6280 0.1784 0.6654 0.7784 0.7656 0.6309 0.1285 0.6859 0.6879 0 1 0 2 0 16 1 18 2 13 3 7 3 11 4 13 5 6 5 9 5 22 7 8 7 9 7 10 8 13 11 12 11 20 12 15 13 14 14 21 15 16 15 17 18 19 18 20 18 23 21 22 21 23 -0.009168309 -610.240205203119 -0.20433 -0.17998 -0.38430 0.21150 -0.17600 0.03550 0.53345 0.05110 0.58456 0.70047 1.78045 Orca 5.0.3 RELEASE 1 2 8s4p1d 4s 4s2p1d 2s 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 O H H H H O H O H H H O H O H O H H O H H O H H 1 2 2 2 2 1 2 1 2 2 2 1 2 1 2 1 2 2 1 2 2 1 2 2 127.99519999999998 AuxInfo=1/0/N:1;12;14;6;8;16;19;22/rA:24nOHHHHOHOHHHOHOHOHHOHHOHH/rB:s1;s1;;;;s6;;s8;s6;s8;s4;s12;s5;s14;;s16;s16;;s19;s19;;s22;s22;/rC:-.1481,1.2617,-2.3074;.6396,1.2707,-1.7366;-.5295,.3845,-2.1292;-.7135,.7484,1.4512;-1.2735,-2.0635,-1.8069;.7543,-2.4514,2.0601;1.283,-1.834,2.5736;-1.4086,-.946,1.2936;-1.3488,-1.102,.3239;-.0781,-1.9663,1.8852;-2.3201,-1.1309,1.5354;-.2485,1.6047,1.4106;-.7571,2.1253,.7565;-.8785,-1.3164,-1.3464;.0533,-1.5829,-1.144;-1.5758,2.9309,-.659;-1.119,2.3597,-1.3148;-1.1337,3.7818,-.7365;1.7822,.9388,-.2281;2.5659,1.4531,-.0127;1.0944,1.1963,.4347;1.6394,-1.814,-.5212;1.4073,-2.1216,.3778;1.8262,-.8621,-.4003; Method DFT(GTOs) Exchange PBE PBE kappa parameter XKappa 1.024500 XMuePBE 0.123457 Correlation PBE PBE beta parameter CBetaPBE 0.030000 LDAOpt PW91-LDA PostSCFGGA off Hybrid DFT is turned on ScalHFX 0.420000 ScalDFX 0.580000 ScalDFC 1.000000 ScalLDAC 1.000000 Perturbative correction 0.000000 Density functional embedding theory OFF RI-approximation to the Coulomb term is turned on functions 568 RIJ-ON(X) (HFX calculated with O(N)) on functions 568 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 80 Dim 152 ENuc 496.9481026803 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 3.453e-02 Time for diagonalization 0.007 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.008 sec Total time needed 0.016 sec 0 1 pbeh-3c DEFGRID2 loosescf smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 cpcm smd true smdsolvent "WATER" 127.99519999999998 AuxInfo=1/0/N:1;12;14;6;8;16;19;22/rA:24nOHHHHOHOHHHOHOHOHHOHHOHH/rB:s1;s1;;;;s6;;s8;s6;s8;s4;s12;s5;s14;;s16;s16;;s19;s19;;s22;s22;/rC:-.1481,1.2617,-2.3074;.6396,1.2707,-1.7366;-.5295,.3845,-2.1292;-.7135,.7484,1.4512;-1.2735,-2.0635,-1.8069;.7543,-2.4514,2.0601;1.283,-1.834,2.5736;-1.4086,-.946,1.2936;-1.3488,-1.102,.3239;-.0781,-1.9663,1.8852;-2.3201,-1.1309,1.5354;-.2485,1.6047,1.4106;-.7571,2.1253,.7565;-.8785,-1.3164,-1.3464;.0533,-1.5829,-1.144;-1.5758,2.9309,-.659;-1.119,2.3597,-1.3148;-1.1337,3.7818,-.7365;1.7822,.9388,-.2281;2.5659,1.4531,-.0127;1.0944,1.1963,.4347;1.6394,-1.814,-.5212;1.4073,-2.1216,.3778;1.8262,-.8621,-.4003; 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 1741 GEPOL Volume 930.5282 GEPOL Surface-area 738.7291 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.3s) Overall time for CPCM initialization 0.3s -610.30265932 496.94810268 -1107.25076200 -1831.27952783 724.02876583 -0.06537035 -1216.77108254 606.46842322 2.00632224 39.999997673251 39.999997673251 79.999995346502 -40.087543552301 -3.575099458100 -43.662643010401 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -530.4214 -530.3565 -530.2015 -530.0431 -529.9782 -529.9472 -529.8286 -529.8202 -30.6253 -30.3014 -30.1832 -30.0720 -29.9713 -29.7621 -29.5405 -29.4350 -16.4578 -16.0822 -16.0158 -15.8068 -15.7828 -15.6652 -15.6180 -15.5712 -13.2609 -13.1317 -12.5780 -12.4756 -12.1517 -12.0981 -11.8872 -11.4132 -10.2832 -10.1732 -10.0923 -9.9486 -9.9329 -9.8463 -9.7975 -9.7668 2.8442 4.1686 4.5610 4.6190 5.1036 6.3782 6.5734 6.7438 7.8653 8.4390 8.6570 9.0614 9.1218 9.4097 9.5742 9.6966 22.1605 22.3709 23.1852 23.4988 23.7543 23.9981 24.4638 24.6590 25.0838 25.3412 25.5588 25.9265 26.2577 26.9945 27.0268 27.2739 27.7304 28.1754 28.5312 28.9202 29.2464 29.9224 30.1904 30.8877 31.1118 31.3138 31.4801 31.9454 32.4862 32.5779 33.2045 33.6804 33.8730 34.5611 34.6567 36.0017 37.2641 37.9233 39.3593 39.8775 46.2643 47.0117 48.0973 48.1051 48.1812 48.3041 48.3426 48.4578 48.5199 48.5350 48.6004 48.6436 48.6934 48.8337 48.9050 48.9484 49.1195 49.2235 49.3112 49.4382 49.5431 49.9177 50.2732 52.0148 52.2775 53.1336 53.4934 53.6728 54.1552 54.9024 55.2604 55.7653 67.6039 68.1682 68.8644 69.0836 69.4967 69.6376 70.4233 70.7345 73.4069 73.8037 74.3150 74.4683 74.5114 74.7366 74.9733 75.1389 686.9726 687.9912 692.0611 692.9583 694.2258 694.4984 696.0005 696.5699 -0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 O H H H H O H O H H H O H O H O H H O H H O H H -0.929488 0.448896 0.453048 0.454647 0.470471 -0.912580 0.456733 -0.892239 0.471491 0.460080 0.472616 -0.943964 0.446730 -0.897087 0.465190 -0.916115 0.454098 0.455999 -0.902976 0.466215 0.462415 -0.943874 0.445842 0.453854 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 O H H H H O H O H H H O H O H O H H O H H O H H 8.9295 0.5511 0.5470 0.5454 0.5295 8.9126 0.5433 8.8922 0.5285 0.5399 0.5274 8.9440 0.5533 8.8971 0.5348 8.9161 0.5459 0.5440 8.9030 0.5338 0.5376 8.9439 0.5542 0.5461 8.0000 1.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 -0.9295 0.4489 0.4530 0.4546 0.4705 -0.9126 0.4567 -0.8922 0.4715 0.4601 0.4726 -0.9440 0.4467 -0.8971 0.4652 -0.9161 0.4541 0.4560 -0.9030 0.4662 0.4624 -0.9439 0.4458 0.4539 1.6134 0.8185 0.8139 0.8146 0.7642 1.6255 0.7758 1.6974 0.7995 0.8115 0.7622 1.5985 0.8282 1.6883 0.8091 1.6190 0.8215 0.7761 1.6733 0.7678 0.8140 1.5993 0.8283 0.8165 1.6134 0.8185 0.8139 0.8146 0.7642 1.6255 0.7758 1.6974 0.7995 0.8115 0.7622 1.5985 0.8282 1.6883 0.8091 1.6190 0.8215 0.7761 1.6733 0.7678 0.8140 1.5993 0.8283 0.8165 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.7073 0.7068 0.1556 0.1108 0.1096 0.1224 0.6931 0.7622 0.7770 0.6766 0.1432 0.6442 0.1336 0.7600 0.1505 0.6811 0.1783 0.1467 0.6281 0.1784 0.6650 0.7783 0.7656 0.6311 0.1282 0.6860 0.6881 0 1 0 2 0 16 1 18 2 13 3 7 3 11 4 13 5 6 5 9 5 22 7 8 7 9 7 10 8 13 11 12 11 20 12 15 13 14 14 21 15 16 15 17 18 19 18 20 18 23 21 22 21 23 -0.009169789 -610.240273424243 -0.19686 -0.17536 -0.37222 0.19940 -0.17995 0.01945 0.54371 0.05317 0.59687 0.70369 1.78864 Orca 5.0.3 RELEASE 1 2 8s4p1d 4s 4s2p1d 2s 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 O H H H H O H O H H H O H O H O H H O H H O H H 1 2 2 2 2 1 2 1 2 2 2 1 2 1 2 1 2 2 1 2 2 1 2 2 127.99519999999998 AuxInfo=1/0/N:1;12;14;6;8;16;19;22/rA:24nOHHHHOHOHHHOHOHOHHOHHOHH/rB:s1;s1;;;;s6;;s8;s6;s8;s4;s12;s5;s14;;s16;s16;;s19;s19;;s22;s22;/rC:-.1427,1.2609,-2.3136;.6451,1.2699,-1.7429;-.5239,.3839,-2.1349;-.7147,.7464,1.4528;-1.276,-2.0596,-1.8033;.7557,-2.4561,2.0556;1.2822,-1.8414,2.5743;-1.4163,-.9419,1.2976;-1.3575,-1.0907,.327;-.077,-1.9723,1.8862;-2.3266,-1.1304,1.5397;-.2483,1.6022,1.4117;-.7572,2.1208,.7559;-.8801,-1.3123,-1.3439;.0491,-1.5828,-1.136;-1.5725,2.9194,-.6583;-1.1157,2.3504,-1.3159;-1.1315,3.771,-.7323;1.7837,.9471,-.2324;2.5654,1.4631,-.0134;1.096,1.197,.4333;1.6402,-1.8073,-.523;1.4082,-2.1167,.3753;1.8271,-.8559,-.4002; Method DFT(GTOs) Exchange PBE PBE kappa parameter XKappa 1.024500 XMuePBE 0.123457 Correlation PBE PBE beta parameter CBetaPBE 0.030000 LDAOpt PW91-LDA PostSCFGGA off Hybrid DFT is turned on ScalHFX 0.420000 ScalDFX 0.580000 ScalDFC 1.000000 ScalLDAC 1.000000 Perturbative correction 0.000000 Density functional embedding theory OFF RI-approximation to the Coulomb term is turned on functions 568 RIJ-ON(X) (HFX calculated with O(N)) on functions 568 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 80 Dim 152 ENuc 496.9561724141 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 3.462e-02 Time for diagonalization 0.008 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.008 sec Total time needed 0.016 sec 0 1 pbeh-3c DEFGRID2 loosescf smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 cpcm smd true smdsolvent "WATER" 127.99519999999998 AuxInfo=1/0/N:1;12;14;6;8;16;19;22/rA:24nOHHHHOHOHHHOHOHOHHOHHOHH/rB:s1;s1;;;;s6;;s8;s6;s8;s4;s12;s5;s14;;s16;s16;;s19;s19;;s22;s22;/rC:-.1427,1.2609,-2.3136;.6451,1.2699,-1.7429;-.5239,.3839,-2.1349;-.7147,.7464,1.4528;-1.276,-2.0596,-1.8033;.7557,-2.4561,2.0556;1.2822,-1.8414,2.5743;-1.4163,-.9419,1.2976;-1.3575,-1.0907,.327;-.077,-1.9723,1.8862;-2.3266,-1.1304,1.5397;-.2483,1.6022,1.4117;-.7572,2.1208,.7559;-.8801,-1.3123,-1.3439;.0491,-1.5828,-1.136;-1.5725,2.9194,-.6583;-1.1157,2.3504,-1.3159;-1.1315,3.771,-.7323;1.7837,.9471,-.2324;2.5654,1.4631,-.0134;1.096,1.197,.4333;1.6402,-1.8073,-.523;1.4082,-2.1167,.3753;1.8271,-.8559,-.4002; Epsilon 78.3550 Refrac 1.3328 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM O H 1.5200 1.2000 Solvent: WATER Soln 1.3328 Soln25 1.3323 Sola 0.0000 Solb 0.0000 Solg 0.0000 Solc 0.0000 Solh 0.0000 Calculating surface done! ( 0.0s) GEPOL surface points 1738 GEPOL Volume 930.4818 GEPOL Surface-area 738.7248 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.3s) Overall time for CPCM initialization 0.3s -610.30266733 496.95617241 -1107.25883975 -1831.29509054 724.03625079 -0.06540324 -1216.77166288 606.46899555 2.00632130 39.999999809016 39.999999809016 79.999999618031 -40.087752036309 -3.575065320465 -43.662817356775 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -530.4103 -530.3520 -530.2034 -530.0491 -529.9788 -529.9464 -529.8210 -529.8181 -30.6207 -30.3011 -30.1809 -30.0779 -29.9804 -29.7616 -29.5409 -29.4332 -16.4530 -16.0815 -16.0093 -15.8054 -15.7869 -15.6639 -15.6134 -15.5724 -13.2600 -13.1276 -12.5770 -12.4739 -12.1556 -12.1000 -11.8945 -11.4165 -10.2844 -10.1634 -10.0937 -9.9491 -9.9373 -9.8448 -9.8016 -9.7609 2.8445 4.1684 4.5619 4.6232 5.1034 6.3833 6.5846 6.7434 7.8592 8.4296 8.6640 9.0544 9.1219 9.4074 9.5812 9.6946 22.1605 22.3812 23.1898 23.5057 23.7445 23.9950 24.4796 24.6504 25.0884 25.3460 25.5605 25.9293 26.2694 26.9978 27.0257 27.2995 27.7299 28.1698 28.5394 28.9186 29.2601 29.9216 30.1898 30.8864 31.1286 31.3250 31.4728 31.9218 32.4916 32.5532 33.2104 33.6975 33.8626 34.5610 34.6551 36.0088 37.2709 37.9343 39.3618 39.9138 46.2608 47.0050 48.1009 48.1121 48.1842 48.3034 48.3395 48.4556 48.5258 48.5372 48.5967 48.6434 48.6905 48.8327 48.9065 48.9459 49.1221 49.2207 49.3125 49.4271 49.5414 49.9145 50.2571 52.0112 52.2980 53.1747 53.4659 53.6628 54.1613 54.9111 55.2746 55.7631 67.6101 68.1138 68.8641 69.0792 69.5177 69.6427 70.4376 70.7671 73.3947 73.8393 74.2601 74.4309 74.5139 74.7672 74.9671 75.1171 686.9752 687.9915 692.0604 692.9458 694.2021 694.5057 696.0146 696.5701 0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 O H H H H O H O H H H O H O H O H H O H H O H H -0.929515 0.449024 0.453006 0.454401 0.470300 -0.911539 0.457052 -0.892008 0.471128 0.459685 0.472520 -0.944649 0.446766 -0.897204 0.465027 -0.916008 0.454147 0.456116 -0.902800 0.466265 0.462222 -0.943727 0.446062 0.453728 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 O H H H H O H O H H H O H O H O H H O H H O H H 8.9295 0.5510 0.5470 0.5456 0.5297 8.9115 0.5429 8.8920 0.5289 0.5403 0.5275 8.9446 0.5532 8.8972 0.5350 8.9160 0.5459 0.5439 8.9028 0.5337 0.5378 8.9437 0.5539 0.5463 8.0000 1.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 -0.9295 0.4490 0.4530 0.4544 0.4703 -0.9115 0.4571 -0.8920 0.4711 0.4597 0.4725 -0.9446 0.4468 -0.8972 0.4650 -0.9160 0.4541 0.4561 -0.9028 0.4663 0.4622 -0.9437 0.4461 0.4537 1.6135 0.8184 0.8139 0.8149 0.7644 1.6268 0.7755 1.6974 0.7997 0.8118 0.7623 1.5977 0.8282 1.6878 0.8093 1.6194 0.8216 0.7760 1.6736 0.7678 0.8142 1.5995 0.8280 0.8166 1.6135 0.8184 0.8139 0.8149 0.7644 1.6268 0.7755 1.6974 0.7997 0.8118 0.7623 1.5977 0.8282 1.6878 0.8093 1.6194 0.8216 0.7760 1.6736 0.7678 0.8142 1.5995 0.8280 0.8166 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.7071 0.7068 0.1561 0.1110 0.1097 0.1229 0.6929 0.7624 0.7769 0.6786 0.1430 0.6453 0.1319 0.7601 0.1497 0.6804 0.1782 0.1475 0.6283 0.1784 0.6646 0.7781 0.7656 0.6315 0.1279 0.6858 0.6885 0 1 0 2 0 16 1 18 2 13 3 7 3 11 4 13 5 6 5 9 5 22 7 8 7 9 7 10 8 13 11 12 11 20 12 15 13 14 14 21 15 16 15 17 18 19 18 20 18 23 21 22 21 23 -0.009168853 -610.240315830619 -0.20477 -0.17191 -0.37668 0.19026 -0.18294 0.00732 0.56472 0.05595 0.62067 0.72606 1.84550 Orca 5.0.3 RELEASE 1 2 8s4p1d 4s 4s2p1d 2s 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 O H H H H O H O H H H O H O H O H H O H H O H H 1 2 2 2 2 1 2 1 2 2 2 1 2 1 2 1 2 2 1 2 2 1 2 2 127.99519999999998 AuxInfo=1/0/N:1;12;14;6;8;16;19;22/rA:24nOHHHHOHOHHHOHOHOHHOHHOHH/rB:s1;s1;;;;s6;;s8;s6;s8;s4;s12;s5;s14;;s16;s16;;s19;s19;;s22;s22;/rC:-.1338,1.2585,-2.3229;.6529,1.2686,-1.7504;-.5167,.3825,-2.1421;-.7146,.7432,1.457;-1.2774,-2.0555,-1.7988;.756,-2.4637,2.0503;1.2829,-1.8537,2.5754;-1.427,-.9358,1.3044;-1.3673,-1.0853,.3345;-.0769,-1.9793,1.889;-2.3376,-1.1278,1.547;-.2483,1.5992,1.4136;-.7588,2.1142,.7551;-.8854,-1.3066,-1.3387;.046,-1.5717,-1.1342;-1.5683,2.9028,-.6589;-1.1084,2.339,-1.3192;-1.1292,3.7561,-.726;1.7857,.9567,-.2359;2.565,1.4763,-.0165;1.0975,1.2032,.4302;1.6385,-1.7991,-.525;1.4093,-2.1089,.374;1.8287,-.8483,-.4027; Method DFT(GTOs) Exchange PBE PBE kappa parameter XKappa 1.024500 XMuePBE 0.123457 Correlation PBE PBE beta parameter CBetaPBE 0.030000 LDAOpt PW91-LDA PostSCFGGA off Hybrid DFT is turned on ScalHFX 0.420000 ScalDFX 0.580000 ScalDFC 1.000000 ScalLDAC 1.000000 Perturbative correction 0.000000 Density functional embedding theory OFF RI-approximation to the Coulomb term is turned on functions 568 RIJ-ON(X) (HFX calculated with O(N)) on functions 568 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 80 Dim 152 ENuc 496.9277387441 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 3.469e-02 Time for diagonalization 0.007 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.009 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" 127.99519999999998 AuxInfo=1/0/N:1;12;14;6;8;16;19;22/rA:24nOHHHHOHOHHHOHOHOHHOHHOHH/rB:s1;s1;;;;s6;;s8;s6;s8;s4;s12;s5;s14;;s16;s16;;s19;s19;;s22;s22;/rC:-.1338,1.2585,-2.3229;.6529,1.2686,-1.7504;-.5167,.3825,-2.1421;-.7146,.7432,1.457;-1.2774,-2.0555,-1.7988;.756,-2.4637,2.0503;1.2829,-1.8537,2.5754;-1.427,-.9358,1.3044;-1.3673,-1.0853,.3345;-.0769,-1.9793,1.889;-2.3376,-1.1278,1.547;-.2483,1.5992,1.4136;-.7588,2.1142,.7551;-.8854,-1.3066,-1.3387;.046,-1.5717,-1.1342;-1.5683,2.9028,-.6589;-1.1084,2.339,-1.3192;-1.1292,3.7561,-.726;1.7857,.9567,-.2359;2.565,1.4763,-.0165;1.0975,1.2032,.4302;1.6385,-1.7991,-.525;1.4093,-2.1089,.374;1.8287,-.8483,-.4027; Epsilon 78.3550 Refrac 1.3328 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM O H 1.5200 1.2000 Solvent: WATER Soln 1.3328 Soln25 1.3323 Sola 0.0000 Solb 0.0000 Solg 0.0000 Solc 0.0000 Solh 0.0000 Calculating surface done! ( 0.0s) GEPOL surface points 1734 GEPOL Volume 930.5994 GEPOL Surface-area 738.9630 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.3s -610.30267123 496.92773874 -1107.23040997 -1831.25165119 724.02124121 -0.06541069 -1216.76587796 606.46320673 2.00633091 40.000000718757 40.000000718757 80.000001437515 -40.087010334190 -3.574940325164 -43.661950659354 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -530.4049 -530.3477 -530.2054 -530.0643 -529.9822 -529.9484 -529.8219 -529.8042 -30.6112 -30.2985 -30.1755 -30.0820 -29.9867 -29.7598 -29.5377 -29.4281 -16.4406 -16.0813 -16.0057 -15.8006 -15.7842 -15.6640 -15.6087 -15.5702 -13.2561 -13.1233 -12.5713 -12.4700 -12.1631 -12.1001 -11.9022 -11.4179 -10.2813 -10.1575 -10.0948 -9.9541 -9.9398 -9.8445 -9.8009 -9.7540 2.8424 4.1600 4.5604 4.6240 5.0931 6.3851 6.5958 6.7397 7.8456 8.4064 8.6690 9.0389 9.1270 9.4060 9.5867 9.6953 22.1624 22.3923 23.1926 23.5137 23.7350 23.9932 24.4967 24.6445 25.0897 25.3500 25.5637 25.9262 26.2771 26.9931 27.0178 27.3141 27.7237 28.1603 28.5511 28.9160 29.2714 29.9152 30.2039 30.8762 31.1162 31.3426 31.4564 31.8899 32.4833 32.5198 33.2222 33.7007 33.8601 34.5660 34.6551 36.0195 37.2646 37.9409 39.3725 39.9405 46.2600 46.9979 48.1053 48.1187 48.1849 48.3079 48.3390 48.4580 48.5321 48.5457 48.5970 48.6450 48.6904 48.8295 48.9052 48.9441 49.1219 49.2226 49.3158 49.4185 49.5395 49.9162 50.2427 52.0078 52.3079 53.2224 53.4427 53.6564 54.1601 54.9283 55.2703 55.7578 67.6117 68.0249 68.8595 69.0582 69.5013 69.6469 70.4414 70.8002 73.3579 73.8282 74.2352 74.3521 74.5288 74.7704 75.0005 75.0889 686.9738 687.9923 692.0493 692.9188 694.1738 694.5100 696.0302 696.5688 0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 O H H H H O H O H H H O H O H O H H O H H O H H -0.929416 0.449192 0.452921 0.454143 0.470128 -0.910343 0.457473 -0.892050 0.470851 0.459252 0.472474 -0.945568 0.446865 -0.897307 0.464883 -0.915794 0.454141 0.456259 -0.902726 0.466310 0.461981 -0.943653 0.446218 0.453764 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 O H H H H O H O H H H O H O H O H H O H H O H H 8.9294 0.5508 0.5471 0.5459 0.5299 8.9103 0.5425 8.8921 0.5291 0.5407 0.5275 8.9456 0.5531 8.8973 0.5351 8.9158 0.5459 0.5437 8.9027 0.5337 0.5380 8.9437 0.5538 0.5462 8.0000 1.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 -0.9294 0.4492 0.4529 0.4541 0.4701 -0.9103 0.4575 -0.8921 0.4709 0.4593 0.4725 -0.9456 0.4469 -0.8973 0.4649 -0.9158 0.4541 0.4563 -0.9027 0.4663 0.4620 -0.9437 0.4462 0.4538 1.6138 0.8183 0.8140 0.8153 0.7645 1.6282 0.7751 1.6968 0.7999 0.8120 0.7624 1.5967 0.8280 1.6874 0.8095 1.6200 0.8217 0.7758 1.6737 0.7678 0.8146 1.5995 0.8278 0.8165 1.6138 0.8183 0.8140 0.8153 0.7645 1.6282 0.7751 1.6968 0.7999 0.8120 0.7624 1.5967 0.8280 1.6874 0.8095 1.6200 0.8217 0.7758 1.6737 0.7678 0.8146 1.5995 0.8278 0.8165 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.7068 0.7068 0.1567 0.1112 0.1098 0.1236 0.6927 0.7626 0.7766 0.6809 0.1428 0.6463 0.1299 0.7602 0.1488 0.6793 0.1782 0.1485 0.6285 0.1783 0.6641 0.7779 0.7656 0.6318 0.1275 0.6858 0.6888 0 1 0 2 0 16 1 18 2 13 3 7 3 11 4 13 5 6 5 9 5 22 7 8 7 9 7 10 8 13 11 12 11 20 12 15 13 14 14 21 15 16 15 17 18 19 18 20 18 23 21 22 21 23 -0.009165313 -610.240358195287 -0.19949 -0.16825 -0.36774 0.18979 -0.18693 0.00286 0.58159 0.05854 0.64013 0.73825 1.87648 Orca 5.0.3 RELEASE 1 2 8s4p1d 4s 4s2p1d 2s 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 O H H H H O H O H H H O H O H O H H O H H O H H 1 2 2 2 2 1 2 1 2 2 2 1 2 1 2 1 2 2 1 2 2 1 2 2 127.99519999999998 AuxInfo=1/0/N:1;12;14;6;8;16;19;22/rA:24nOHHHHOHOHHHOHOHOHHOHHOHH/rB:s1;s1;;;;s6;;s8;s6;s8;s4;s12;s5;s14;;s16;s16;;s19;s19;;s22;s22;/rC:-.128,1.2575,-2.328;.6583,1.2684,-1.7548;-.5111,.3814,-2.1476;-.7143,.7414,1.4615;-1.2809,-2.0487,-1.7969;.7577,-2.4688,2.0485;1.283,-1.8587,2.5756;-1.43,-.9365,1.3094;-1.3698,-1.0889,.3401;-.0776,-1.9871,1.8884;-2.3432,-1.1226,1.5513;-.2484,1.5976,1.415;-.7586,2.1105,.7541;-.888,-1.3001,-1.3368;.0423,-1.5678,-1.13;-1.5661,2.8946,-.6599;-1.1057,2.3315,-1.3209;-1.1272,3.7479,-.7272;1.786,.9635,-.2375;2.5641,1.4847,-.0179;1.0972,1.2063,.4297;1.6378,-1.7931,-.526;1.4077,-2.1059,.3718;1.8275,-.8424,-.4024; Method DFT(GTOs) Exchange PBE PBE kappa parameter XKappa 1.024500 XMuePBE 0.123457 Correlation PBE PBE beta parameter CBetaPBE 0.030000 LDAOpt PW91-LDA PostSCFGGA off Hybrid DFT is turned on ScalHFX 0.420000 ScalDFX 0.580000 ScalDFC 1.000000 ScalLDAC 1.000000 Perturbative correction 0.000000 Density functional embedding theory OFF RI-approximation to the Coulomb term is turned on functions 568 RIJ-ON(X) (HFX calculated with O(N)) on functions 568 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 80 Dim 152 ENuc 496.9064106020 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 3.472e-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 0.010 sec Total time needed 0.017 sec 0 1 pbeh-3c DEFGRID2 loosescf smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 cpcm smd true smdsolvent "WATER" 127.99519999999998 AuxInfo=1/0/N:1;12;14;6;8;16;19;22/rA:24nOHHHHOHOHHHOHOHOHHOHHOHH/rB:s1;s1;;;;s6;;s8;s6;s8;s4;s12;s5;s14;;s16;s16;;s19;s19;;s22;s22;/rC:-.128,1.2575,-2.328;.6583,1.2684,-1.7548;-.5111,.3814,-2.1476;-.7143,.7414,1.4615;-1.2809,-2.0487,-1.7969;.7577,-2.4688,2.0485;1.283,-1.8587,2.5756;-1.43,-.9365,1.3094;-1.3698,-1.0889,.3401;-.0776,-1.9871,1.8884;-2.3432,-1.1226,1.5513;-.2484,1.5976,1.415;-.7586,2.1105,.7541;-.888,-1.3001,-1.3368;.0423,-1.5678,-1.13;-1.5661,2.8946,-.6599;-1.1057,2.3315,-1.3209;-1.1272,3.7479,-.7272;1.786,.9635,-.2375;2.5641,1.4847,-.0179;1.0972,1.2063,.4297;1.6378,-1.7931,-.526;1.4077,-2.1059,.3718;1.8275,-.8424,-.4024; Epsilon 78.3550 Refrac 1.3328 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM O H 1.5200 1.2000 Solvent: WATER Soln 1.3328 Soln25 1.3323 Sola 0.0000 Solb 0.0000 Solg 0.0000 Solc 0.0000 Solh 0.0000 Calculating surface done! ( 0.0s) GEPOL surface points 1736 GEPOL Volume 930.6511 GEPOL Surface-area 739.0629 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.3s -610.30268997 496.90641060 -1107.20910057 -1831.21391786 724.00481729 -0.06549642 -1216.75964669 606.45695673 2.00634131 40.000001703681 40.000001703681 80.000003407363 -40.086167028065 -3.574857593740 -43.661024621804 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -530.4070 -530.3491 -530.2053 -530.0684 -529.9850 -529.9454 -529.8230 -529.8026 -30.6064 -30.2959 -30.1730 -30.0803 -29.9847 -29.7572 -29.5356 -29.4248 -16.4345 -16.0836 -16.0027 -15.7977 -15.7792 -15.6646 -15.6084 -15.5728 -13.2536 -13.1193 -12.5667 -12.4686 -12.1650 -12.1012 -11.9006 -11.4169 -10.2756 -10.1592 -10.0949 -9.9545 -9.9386 -9.8436 -9.8036 -9.7521 2.8404 4.1540 4.5597 4.6243 5.0874 6.3898 6.5948 6.7355 7.8358 8.3995 8.6665 9.0319 9.1285 9.3991 9.5857 9.6937 22.1660 22.3917 23.2009 23.5165 23.7337 23.9954 24.5005 24.6396 25.0883 25.3541 25.5654 25.9165 26.2740 26.9939 27.0053 27.3092 27.7173 28.1563 28.5527 28.9100 29.2677 29.9294 30.2163 30.8675 31.1112 31.3519 31.4479 31.8695 32.4842 32.5155 33.2196 33.7013 33.8572 34.5531 34.6565 36.0281 37.2661 37.9484 39.3681 39.9487 46.2614 47.0005 48.1102 48.1228 48.1853 48.3073 48.3411 48.4645 48.5360 48.5505 48.5954 48.6485 48.6920 48.8290 48.9047 48.9434 49.1232 49.2269 49.3196 49.4199 49.5401 49.9196 50.2326 52.0009 52.3144 53.2254 53.4311 53.6522 54.1625 54.9306 55.2710 55.7535 67.6136 67.9829 68.8534 69.0404 69.4791 69.6479 70.4345 70.8014 73.3548 73.8368 74.1905 74.2861 74.5280 74.7656 75.0150 75.0828 686.9655 687.9927 692.0421 692.9117 694.1645 694.5115 696.0271 696.5689 0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 O H H H H O H O H H H O H O H O H H O H H O H H -0.929660 0.449285 0.452964 0.454018 0.470037 -0.909908 0.457618 -0.891973 0.470669 0.459091 0.472441 -0.945926 0.447011 -0.897189 0.464838 -0.915666 0.454060 0.456319 -0.902715 0.466341 0.461921 -0.943594 0.446269 0.453750 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 O H H H H O H O H H H O H O H O H H O H H O H H 8.9297 0.5507 0.5470 0.5460 0.5300 8.9099 0.5424 8.8920 0.5293 0.5409 0.5276 8.9459 0.5530 8.8972 0.5352 8.9157 0.5459 0.5437 8.9027 0.5337 0.5381 8.9436 0.5537 0.5463 8.0000 1.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 -0.9297 0.4493 0.4530 0.4540 0.4700 -0.9099 0.4576 -0.8920 0.4707 0.4591 0.4724 -0.9459 0.4470 -0.8972 0.4648 -0.9157 0.4541 0.4563 -0.9027 0.4663 0.4619 -0.9436 0.4463 0.4537 1.6137 0.8183 0.8140 0.8155 0.7646 1.6287 0.7750 1.6966 0.8000 0.8120 0.7625 1.5963 0.8279 1.6876 0.8095 1.6203 0.8219 0.7758 1.6737 0.7677 0.8147 1.5995 0.8277 0.8165 1.6137 0.8183 0.8140 0.8155 0.7646 1.6287 0.7750 1.6966 0.8000 0.8120 0.7625 1.5963 0.8279 1.6876 0.8095 1.6203 0.8219 0.7758 1.6737 0.7677 0.8147 1.5995 0.8277 0.8165 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.7065 0.7064 0.1571 0.1115 0.1101 0.1237 0.6928 0.7627 0.7764 0.6817 0.1427 0.6469 0.1291 0.7602 0.1484 0.6787 0.1784 0.1490 0.6286 0.1783 0.6638 0.7778 0.7655 0.6317 0.1274 0.6858 0.6889 0 1 0 2 0 16 1 18 2 13 3 7 3 11 4 13 5 6 5 9 5 22 7 8 7 9 7 10 8 13 11 12 11 20 12 15 13 14 14 21 15 16 15 17 18 19 18 20 18 23 21 22 21 23 -0.009164119 -610.240371579897 -0.20827 -0.16744 -0.37571 0.18349 -0.18759 -0.00410 0.58719 0.06035 0.64755 0.74866 1.90294 Orca 5.0.3 RELEASE 1 2 8s4p1d 4s 4s2p1d 2s 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 O H H H H O H O H H H O H O H O H H O H H O H H 1 2 2 2 2 1 2 1 2 2 2 1 2 1 2 1 2 2 1 2 2 1 2 2 127.99519999999998 AuxInfo=1/0/N:1;12;14;6;8;16;19;22/rA:24nOHHHHOHOHHHOHOHOHHOHHOHH/rB:s1;s1;;;;s6;;s8;s6;s8;s4;s12;s5;s14;;s16;s16;;s19;s19;;s22;s22;/rC:-.128,1.2575,-2.328;.6583,1.2684,-1.7548;-.5111,.3814,-2.1476;-.7143,.7414,1.4615;-1.2809,-2.0487,-1.7969;.7577,-2.4688,2.0485;1.283,-1.8587,2.5756;-1.43,-.9365,1.3094;-1.3698,-1.0889,.3401;-.0776,-1.9871,1.8884;-2.3432,-1.1226,1.5513;-.2484,1.5976,1.415;-.7586,2.1105,.7541;-.888,-1.3001,-1.3368;.0423,-1.5678,-1.13;-1.5661,2.8946,-.6599;-1.1057,2.3315,-1.3209;-1.1272,3.7479,-.7272;1.786,.9635,-.2375;2.5641,1.4847,-.0179;1.0972,1.2063,.4297;1.6378,-1.7931,-.526;1.4077,-2.1059,.3718;1.8275,-.8424,-.4024; Method DFT(GTOs) Exchange PBE PBE kappa parameter XKappa 1.024500 XMuePBE 0.123457 Correlation PBE PBE beta parameter CBetaPBE 0.030000 LDAOpt PW91-LDA PostSCFGGA off Hybrid DFT is turned on ScalHFX 0.420000 ScalDFX 0.580000 ScalDFC 1.000000 ScalLDAC 1.000000 Perturbative correction 0.000000 Density functional embedding theory OFF RI-approximation to the Coulomb term is turned on functions 568 RIJ-ON(X) (HFX calculated with O(N)) on functions 568 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 80 Dim 152 ENuc 496.9064106020 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 3.472e-02 Time for diagonalization 0.007 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.008 sec Total time needed 0.017 sec 0 1 pbeh-3c DEFGRID2 loosescf smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 cpcm smd true smdsolvent "WATER" 127.99519999999998 AuxInfo=1/0/N:1;12;14;6;8;16;19;22/rA:24nOHHHHOHOHHHOHOHOHHOHHOHH/rB:s1;s1;;;;s6;;s8;s6;s8;s4;s12;s5;s14;;s16;s16;;s19;s19;;s22;s22;/rC:-.128,1.2575,-2.328;.6583,1.2684,-1.7548;-.5111,.3814,-2.1476;-.7143,.7414,1.4615;-1.2809,-2.0487,-1.7969;.7577,-2.4688,2.0485;1.283,-1.8587,2.5756;-1.43,-.9365,1.3094;-1.3698,-1.0889,.3401;-.0776,-1.9871,1.8884;-2.3432,-1.1226,1.5513;-.2484,1.5976,1.415;-.7586,2.1105,.7541;-.888,-1.3001,-1.3368;.0423,-1.5678,-1.13;-1.5661,2.8946,-.6599;-1.1057,2.3315,-1.3209;-1.1272,3.7479,-.7272;1.786,.9635,-.2375;2.5641,1.4847,-.0179;1.0972,1.2063,.4297;1.6378,-1.7931,-.526;1.4077,-2.1059,.3718;1.8275,-.8424,-.4024; Epsilon 78.3550 Refrac 1.3328 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM O H 1.5200 1.2000 Solvent: WATER Soln 1.3328 Soln25 1.3323 Sola 0.0000 Solb 0.0000 Solg 0.0000 Solc 0.0000 Solh 0.0000 Calculating surface done! ( 0.0s) GEPOL surface points 1736 GEPOL Volume 930.6511 GEPOL Surface-area 739.0629 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.3s) Overall time for CPCM initialization 0.4s -610.30270770 496.90641060 -1107.20911830 -1831.21491399 724.00579569 -0.06549596 -1216.76087592 606.45816822 2.00633933 40.000001703813 40.000001703813 80.000003407626 -40.086200174485 -3.574858679443 -43.661058853927 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -530.4100 -530.3510 -530.2053 -530.0715 -529.9852 -529.9463 -529.8238 -529.8032 -30.6073 -30.2964 -30.1739 -30.0811 -29.9857 -29.7576 -29.5363 -29.4252 -16.4352 -16.0838 -16.0034 -15.7985 -15.7798 -15.6651 -15.6088 -15.5732 -13.2539 -13.1201 -12.5671 -12.4693 -12.1654 -12.1015 -11.9014 -11.4174 -10.2767 -10.1599 -10.0950 -9.9557 -9.9389 -9.8437 -9.8041 -9.7521 2.8400 4.1535 4.5592 4.6240 5.0868 6.3895 6.5945 6.7352 7.8354 8.3989 8.6662 9.0315 9.1282 9.3988 9.5854 9.6933 22.1659 22.3915 23.2006 23.5160 23.7333 23.9951 24.5001 24.6393 25.0881 25.3539 25.5652 25.9161 26.2733 26.9934 27.0047 27.3087 27.7169 28.1559 28.5524 28.9097 29.2675 29.9291 30.2158 30.8670 31.1105 31.3515 31.4471 31.8690 32.4834 32.5150 33.2193 33.7009 33.8564 34.5524 34.6562 36.0277 37.2658 37.9481 39.3676 39.9484 46.2609 46.9997 48.1097 48.1222 48.1845 48.3070 48.3405 48.4639 48.5356 48.5498 48.5950 48.6482 48.6914 48.8288 48.9043 48.9431 49.1227 49.2266 49.3192 49.4190 49.5398 49.9191 50.2325 52.0005 52.3139 53.2248 53.4308 53.6518 54.1619 54.9303 55.2705 55.7529 67.6132 67.9818 68.8531 69.0398 69.4786 69.6476 70.4342 70.8010 73.3540 73.8364 74.1895 74.2855 74.5277 74.7653 75.0150 75.0826 686.9641 687.9915 692.0411 692.9100 694.1632 694.5104 696.0262 696.5681 0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 O H H H H O H O H H H O H O H O H H O H H O H H -0.929678 0.449300 0.452971 0.454033 0.470043 -0.909920 0.457647 -0.891992 0.470678 0.459088 0.472435 -0.945945 0.447010 -0.897208 0.464842 -0.915668 0.454054 0.456326 -0.902718 0.466343 0.461922 -0.943592 0.446278 0.453751 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 O H H H H O H O H H H O H O H O H H O H H O H H 8.9297 0.5507 0.5470 0.5460 0.5300 8.9099 0.5424 8.8920 0.5293 0.5409 0.5276 8.9459 0.5530 8.8972 0.5352 8.9157 0.5459 0.5437 8.9027 0.5337 0.5381 8.9436 0.5537 0.5462 8.0000 1.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 -0.9297 0.4493 0.4530 0.4540 0.4700 -0.9099 0.4576 -0.8920 0.4707 0.4591 0.4724 -0.9459 0.4470 -0.8972 0.4648 -0.9157 0.4541 0.4563 -0.9027 0.4663 0.4619 -0.9436 0.4463 0.4538 1.6137 0.8183 0.8140 0.8155 0.7646 1.6287 0.7750 1.6966 0.8000 0.8120 0.7625 1.5963 0.8279 1.6875 0.8095 1.6203 0.8219 0.7758 1.6737 0.7677 0.8147 1.5995 0.8277 0.8165 1.6137 0.8183 0.8140 0.8155 0.7646 1.6287 0.7750 1.6966 0.8000 0.8120 0.7625 1.5963 0.8279 1.6875 0.8095 1.6203 0.8219 0.7758 1.6737 0.7677 0.8147 1.5995 0.8277 0.8165 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.7065 0.7064 0.1572 0.1115 0.1101 0.1237 0.6928 0.7627 0.7764 0.6817 0.1427 0.6469 0.1290 0.7602 0.1484 0.6786 0.1784 0.1490 0.6286 0.1783 0.6638 0.7778 0.7655 0.6317 0.1274 0.6858 0.6889 0 1 0 2 0 16 1 18 2 13 3 7 3 11 4 13 5 6 5 9 5 22 7 8 7 9 7 10 8 13 11 12 11 20 12 15 13 14 14 21 15 16 15 17 18 19 18 20 18 23 21 22 21 23 -0.009164119 -610.240389309216 -0.20827 -0.16727 -0.37554 0.18349 -0.18767 -0.00418 0.58719 0.06028 0.64747 0.74851 1.90257