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 24 25 26 O H H H H H O H O H H H O H O H O H O H H O H H O H H 1 2 2 2 2 2 1 2 1 2 2 2 1 2 1 2 1 2 1 2 2 1 2 2 1 2 2 143.9946 AuxInfo=1/0/N:1;15;13;17;7;9;19;22;25/rA:27nOHHHHHOHOHHHOHOHOHOHHOHHOHH/rB:s1;s1;;;;;s7;;s9;s7;s9;s5;s13;s4;s15;s6;s17;;s19;s19;;s22;s22;;s25;s25;/rC:.0976,2.9441,.7526;-.4971,2.2471,1.0957;-.2848,3.178,-.0992;-.6643,-.5763,-1.3679;-1.0453,-2.5271,-.5637;-1.9837,.6524,-.1701;1.6883,-.8759,.8061;2.4661,-1.4371,.732;-1.635,.9446,1.5132;-2.4022,1.1544,2.0548;1.9829,.0391,.5565;-1.3013,.063,1.8273;-1.5901,-3.0151,.0765;-1.1206,-3.8458,.2018;.0841,-1.2036,-1.4902;.6205,-1.1213,-.6764;-2.0846,.4327,-1.1217;-2.7868,-.2255,-1.1402;1.7789,.742,-2.6748;1.1816,.0314,-2.3733;2.5861,.2812,-2.9235;-.6513,-1.4263,2.1927;.2429,-1.2684,1.8352;-1.0585,-2.0149,1.526;2.337,1.5559,-.0442;2.1746,1.3654,-.9892;1.5572,2.0776,.2442; 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 639 RIJ-ON(X) (HFX calculated with O(N)) on functions 639 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 90 Dim 171 ENuc 604.0981710384 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 3.169e-02 Time for diagonalization 0.009 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.022 sec Total time needed 0.032 sec 0 1 pbeh-3c DEFGRID2 loosescf smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 cpcm smd true smdsolvent "WATER" 143.9946 AuxInfo=1/0/N:1;15;13;17;7;9;19;22;25/rA:27nOHHHHHOHOHHHOHOHOHOHHOHHOHH/rB:s1;s1;;;;;s7;;s9;s7;s9;s5;s13;s4;s15;s6;s17;;s19;s19;;s22;s22;;s25;s25;/rC:.0976,2.9441,.7526;-.4971,2.2471,1.0957;-.2848,3.178,-.0992;-.6643,-.5763,-1.3679;-1.0453,-2.5271,-.5637;-1.9837,.6524,-.1701;1.6883,-.8759,.8061;2.4661,-1.4371,.732;-1.635,.9446,1.5132;-2.4022,1.1544,2.0548;1.9829,.0391,.5565;-1.3013,.063,1.8273;-1.5901,-3.0151,.0765;-1.1206,-3.8458,.2018;.0841,-1.2036,-1.4902;.6205,-1.1213,-.6764;-2.0846,.4327,-1.1217;-2.7868,-.2255,-1.1402;1.7789,.742,-2.6748;1.1816,.0314,-2.3733;2.5861,.2812,-2.9235;-.6513,-1.4263,2.1927;.2429,-1.2684,1.8352;-1.0585,-2.0149,1.526;2.337,1.5559,-.0442;2.1746,1.3654,-.9892;1.5572,2.0776,.2442; 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 1974 GEPOL Volume 1048.9978 GEPOL Surface-area 839.8438 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.3s) Overall time for CPCM initialization 0.4s -686.59006926 604.09817104 -1290.68824030 -2150.02767612 859.33943582 -0.07605286 -1368.86490848 682.27483922 2.00632477 44.999977078122 44.999977078122 89.999954156243 -45.098148505870 -4.021342661388 -49.119491167258 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -530.3373 -530.2233 -530.2023 -530.1053 -530.0862 -530.0614 -529.9898 -529.9293 -529.7819 -30.5678 -30.3190 -30.2386 -30.1326 -30.0586 -29.9602 -29.6337 -29.5964 -29.4002 -16.2045 -16.0497 -15.9643 -15.9395 -15.8235 -15.8097 -15.7515 -15.6902 -15.6654 -13.3048 -13.1391 -12.6257 -12.5526 -12.3144 -12.1093 -12.0628 -11.8704 -11.4281 -10.2209 -10.1433 -10.0696 -10.0183 -9.9818 -9.9513 -9.8944 -9.8425 -9.7277 2.7344 4.0993 4.1558 4.5892 5.0743 5.2208 6.3109 6.6465 6.7892 7.9181 8.1668 8.5152 8.6581 9.1758 9.3589 9.6599 9.9763 10.1043 21.9947 22.5892 22.9095 23.0616 23.6307 23.8083 24.0320 24.2013 24.8289 25.0123 25.4551 25.7797 26.0853 26.3998 26.4650 26.6827 27.1057 27.3570 27.5256 27.7683 28.2837 28.5161 28.7368 29.1683 30.2410 30.5509 30.6957 31.0386 31.2984 31.7357 32.1290 32.4962 32.5954 32.9497 33.2507 33.5103 34.0664 34.3160 34.7083 35.5004 35.9580 37.3834 39.0653 40.0848 40.6154 46.8841 47.3903 47.9366 48.1417 48.1901 48.2887 48.3112 48.4027 48.5303 48.5473 48.6098 48.6478 48.7537 48.7623 48.8083 48.8342 48.8952 48.9866 49.0522 49.1548 49.2020 49.2700 49.3692 49.5778 50.2443 50.4059 50.7116 51.7747 53.1071 53.3266 53.5714 53.8563 54.4508 55.1470 55.5367 56.1129 67.0280 67.8791 68.0559 68.6528 69.3655 69.7257 70.1062 70.8852 71.1016 73.2334 73.5338 74.1098 74.5663 74.6562 75.2880 75.4181 75.8757 76.0915 687.0627 688.4082 691.0733 692.0316 692.7333 694.8209 695.8433 696.1904 696.6861 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 24 25 26 O H H H H H O H O H H H O H O H O H O H H O H H O H H -0.911230 0.465934 0.458232 0.456816 0.448943 0.464218 -0.905544 0.466067 -0.902393 0.470760 0.467571 0.472290 -0.898540 0.462530 -0.935580 0.451472 -0.914403 0.457866 -0.906380 0.451292 0.459375 -0.938569 0.459593 0.449461 -0.949245 0.445962 0.453502 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 O H H H H H O H O H H H O H O H O H O H H O H H O H H 8.9112 0.5341 0.5418 0.5432 0.5511 0.5358 8.9055 0.5339 8.9024 0.5292 0.5324 0.5277 8.8985 0.5375 8.9356 0.5485 8.9144 0.5421 8.9064 0.5487 0.5406 8.9386 0.5404 0.5505 8.9492 0.5540 0.5465 8.0000 1.0000 1.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 -0.9112 0.4659 0.4582 0.4568 0.4489 0.4642 -0.9055 0.4661 -0.9024 0.4708 0.4676 0.4723 -0.8985 0.4625 -0.9356 0.4515 -0.9144 0.4579 -0.9064 0.4513 0.4594 -0.9386 0.4596 0.4495 -0.9492 0.4460 0.4535 1.6321 0.8054 0.7742 0.8169 0.8201 0.8089 1.6729 0.7673 1.6864 0.7634 0.8100 0.8045 1.6389 0.7708 1.6351 0.8219 1.6282 0.7754 1.6289 0.8209 0.7731 1.6123 0.8091 0.8237 1.5937 0.8273 0.8211 1.6321 0.8054 0.7742 0.8169 0.8201 0.8089 1.6729 0.7673 1.6864 0.7634 0.8100 0.8045 1.6389 0.7708 1.6351 0.8219 1.6282 0.7754 1.6289 0.8209 0.7731 1.6123 0.8091 0.8237 1.5937 0.8273 0.8211 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.6762 0.7746 0.1514 0.1280 0.6583 0.1583 0.7005 0.1147 0.1424 0.6626 0.7655 0.6173 0.1332 0.1169 0.7611 0.6127 0.1888 0.1886 0.7725 0.1382 0.6787 0.1325 0.7748 0.6855 0.7755 0.1403 0.6908 0.6860 0.6859 0.6712 0 1 0 2 0 26 1 8 3 14 3 16 4 12 4 14 5 8 5 16 6 7 6 10 6 15 6 22 8 9 8 11 10 24 11 21 12 13 12 23 14 15 14 19 16 17 18 19 18 20 18 25 21 22 21 23 24 25 24 26 -0.010528040 -686.522059509679 -0.31849 -0.20668 -0.52517 -1.76725 -0.02596 -1.79321 -0.20827 0.12848 -0.07979 1.87023 4.75376 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 24 25 26 O H H H H H O H O H H H O H O H O H O H H O H H O H H 1 2 2 2 2 2 1 2 1 2 2 2 1 2 1 2 1 2 1 2 2 1 2 2 1 2 2 143.9946 AuxInfo=1/0/N:1;15;13;17;7;9;19;22;25/rA:27nOHHHHHOHOHHHOHOHOHOHHOHHOHH/rB:s1;s1;;;;;s7;;s9;s7;s9;s5;s13;s4;s15;s6;s17;;s19;s19;;s22;s22;;s25;s25;/rC:.0998,2.941,.7545;-.4983,2.2449,1.0933;-.285,3.1864,-.0926;-.6638,-.578,-1.3691;-1.0461,-2.527,-.5636;-1.9825,.6522,-.1712;1.688,-.8769,.8052;2.4668,-1.437,.7337;-1.6359,.9437,1.5115;-2.4039,1.1534,2.052;1.982,.0385,.5559;-1.2998,.064,1.8289;-1.5902,-3.016,.0766;-1.1172,-3.8439,.2047;.0842,-1.2063,-1.4895;.6212,-1.1218,-.6762;-2.082,.4316,-1.1226;-2.7878,-.2224,-1.1419;1.7755,.7417,-2.6747;1.1809,.0285,-2.3738;2.5849,.2846,-2.9234;-.6514,-1.4258,2.1928;.2426,-1.2671,1.8352;-1.0588,-2.0134,1.5252;2.3372,1.5541,-.0452;2.1723,1.3642,-.9899;1.5595,2.0783,.2443; 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 639 RIJ-ON(X) (HFX calculated with O(N)) on functions 639 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 90 Dim 171 ENuc 604.2090846781 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 3.170e-02 Time for diagonalization 0.009 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.023 sec Total time needed 0.034 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" 143.9946 AuxInfo=1/0/N:1;15;13;17;7;9;19;22;25/rA:27nOHHHHHOHOHHHOHOHOHOHHOHHOHH/rB:s1;s1;;;;;s7;;s9;s7;s9;s5;s13;s4;s15;s6;s17;;s19;s19;;s22;s22;;s25;s25;/rC:.0998,2.941,.7545;-.4983,2.2449,1.0933;-.285,3.1864,-.0926;-.6638,-.578,-1.3691;-1.0461,-2.527,-.5636;-1.9825,.6522,-.1712;1.688,-.8769,.8052;2.4668,-1.437,.7337;-1.6359,.9437,1.5115;-2.4039,1.1534,2.052;1.982,.0385,.5559;-1.2998,.064,1.8289;-1.5902,-3.016,.0766;-1.1172,-3.8439,.2047;.0842,-1.2063,-1.4895;.6212,-1.1218,-.6762;-2.082,.4316,-1.1226;-2.7878,-.2224,-1.1419;1.7755,.7417,-2.6747;1.1809,.0285,-2.3738;2.5849,.2846,-2.9234;-.6514,-1.4258,2.1928;.2426,-1.2671,1.8352;-1.0588,-2.0134,1.5252;2.3372,1.5541,-.0452;2.1723,1.3642,-.9899;1.5595,2.0783,.2443; 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 1974 GEPOL Volume 1048.8231 GEPOL Surface-area 839.5615 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.3s) Overall time for CPCM initialization 0.4s -686.59006659 604.20908468 -1290.79915127 -2150.25991978 859.46076850 -0.07592379 -1368.86735125 682.27728466 2.00632116 44.999977208290 44.999977208290 89.999954416579 -45.098546413940 -4.021437630692 -49.119984044631 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -530.3379 -530.2188 -530.2027 -530.1056 -530.0791 -530.0609 -529.9881 -529.9308 -529.7800 -30.5690 -30.3195 -30.2385 -30.1330 -30.0584 -29.9605 -29.6327 -29.5970 -29.3992 -16.2054 -16.0507 -15.9641 -15.9406 -15.8236 -15.8096 -15.7502 -15.6912 -15.6663 -13.3050 -13.1419 -12.6300 -12.5495 -12.3153 -12.1054 -12.0629 -11.8712 -11.4264 -10.2218 -10.1431 -10.0699 -10.0175 -9.9815 -9.9498 -9.8940 -9.8405 -9.7267 2.7380 4.1007 4.1600 4.5905 5.0739 5.2216 6.3145 6.6474 6.7917 7.9226 8.1754 8.5184 8.6620 9.1813 9.3650 9.6627 9.9755 10.1118 21.9948 22.5848 22.9098 23.0711 23.6236 23.8112 24.0297 24.1953 24.8262 25.0144 25.4545 25.7832 26.0853 26.4020 26.4636 26.6823 27.1136 27.3594 27.5214 27.7611 28.2806 28.5197 28.7362 29.1802 30.2422 30.5532 30.6945 31.0486 31.3017 31.7391 32.1259 32.5025 32.6036 32.9603 33.2451 33.5171 34.0773 34.3188 34.7034 35.5065 35.9586 37.3744 39.0628 40.0820 40.6008 46.8842 47.3868 47.9399 48.1419 48.1908 48.2882 48.3112 48.4038 48.5269 48.5469 48.6080 48.6477 48.7541 48.7628 48.8084 48.8337 48.8933 48.9826 49.0507 49.1556 49.2008 49.2707 49.3667 49.5787 50.2418 50.4072 50.7222 51.7790 53.1122 53.3237 53.5732 53.8610 54.4520 55.1513 55.5344 56.1171 67.0431 67.8915 68.0764 68.6611 69.3765 69.7230 70.1099 70.9023 71.1265 73.2400 73.5315 74.1221 74.5689 74.6611 75.3051 75.4387 75.8814 76.1138 687.0671 688.4127 691.0813 692.0429 692.7421 694.8315 695.8531 696.1928 696.6944 -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 24 25 26 O H H H H H O H O H H H O H O H O H O H H O H H O H H -0.911283 0.466020 0.458181 0.456880 0.448920 0.464274 -0.905548 0.466072 -0.902333 0.470781 0.467593 0.472327 -0.898626 0.462487 -0.935699 0.451493 -0.914427 0.457861 -0.906347 0.451333 0.459361 -0.938542 0.459607 0.449412 -0.949328 0.445969 0.453565 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 O H H H H H O H O H H H O H O H O H O H H O H H O H H 8.9113 0.5340 0.5418 0.5431 0.5511 0.5357 8.9055 0.5339 8.9023 0.5292 0.5324 0.5277 8.8986 0.5375 8.9357 0.5485 8.9144 0.5421 8.9063 0.5487 0.5406 8.9385 0.5404 0.5506 8.9493 0.5540 0.5464 8.0000 1.0000 1.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 -0.9113 0.4660 0.4582 0.4569 0.4489 0.4643 -0.9055 0.4661 -0.9023 0.4708 0.4676 0.4723 -0.8986 0.4625 -0.9357 0.4515 -0.9144 0.4579 -0.9063 0.4513 0.4594 -0.9385 0.4596 0.4494 -0.9493 0.4460 0.4536 1.6321 0.8054 0.7742 0.8168 0.8202 0.8089 1.6729 0.7673 1.6866 0.7634 0.8099 0.8044 1.6388 0.7708 1.6351 0.8219 1.6282 0.7754 1.6289 0.8209 0.7731 1.6123 0.8090 0.8237 1.5937 0.8273 0.8210 1.6321 0.8054 0.7742 0.8168 0.8202 0.8089 1.6729 0.7673 1.6866 0.7634 0.8099 0.8044 1.6388 0.7708 1.6351 0.8219 1.6282 0.7754 1.6289 0.8209 0.7731 1.6123 0.8090 0.8237 1.5937 0.8273 0.8210 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.6760 0.7747 0.1515 0.1281 0.6581 0.1584 0.7004 0.1149 0.1424 0.6624 0.7655 0.6172 0.1334 0.1170 0.7611 0.6126 0.1889 0.1887 0.7726 0.1382 0.6785 0.1325 0.7748 0.6855 0.7755 0.1404 0.6908 0.6861 0.6858 0.6711 0 1 0 2 0 26 1 8 3 14 3 16 4 12 4 14 5 8 5 16 6 7 6 10 6 15 6 22 8 9 8 11 10 24 11 21 12 13 12 23 14 15 14 19 16 17 18 19 18 20 18 25 21 22 21 23 24 25 24 26 -0.010529460 -686.522017749465 -0.31900 -0.20690 -0.52590 -1.73947 -0.02360 -1.76307 -0.20460 0.12929 -0.07531 1.84138 4.68041 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 24 25 26 O H H H H H O H O H H H O H O H O H O H H O H H O H H 1 2 2 2 2 2 1 2 1 2 2 2 1 2 1 2 1 2 1 2 2 1 2 2 1 2 2 143.9946 AuxInfo=1/0/N:1;15;13;17;7;9;19;22;25/rA:27nOHHHHHOHOHHHOHOHOHOHHOHHOHH/rB:s1;s1;;;;;s7;;s9;s7;s9;s5;s13;s4;s15;s6;s17;;s19;s19;;s22;s22;;s25;s25;/rC:.0989,2.9429,.7553;-.4964,2.2449,1.0954;-.2845,3.1821,-.0941;-.6638,-.5779,-1.3674;-1.0443,-2.5269,-.5632;-1.982,.6526,-.1716;1.688,-.8769,.805;2.4663,-1.4376,.7329;-1.6356,.9443,1.5112;-2.4038,1.1543,2.0512;1.9826,.0384,.5554;-1.3025,.0627,1.8263;-1.5893,-3.0146,.0773;-1.1188,-3.8442,.204;.0842,-1.2059,-1.4899;.6217,-1.1235,-.6767;-2.0819,.4326,-1.1231;-2.7861,-.2232,-1.1422;1.7756,.7424,-2.6741;1.1786,.031,-2.3739;2.5835,.2829,-2.9233;-.6509,-1.4247,2.193;.2432,-1.2668,1.8353;-1.0578,-2.0142,1.5267;2.3365,1.5545,-.0443;2.1729,1.3644,-.9893;1.558,2.0779,.2443; 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 639 RIJ-ON(X) (HFX calculated with O(N)) on functions 639 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 90 Dim 171 ENuc 604.2331017427 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 3.166e-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 0.032 sec Total time needed 0.041 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" 143.9946 AuxInfo=1/0/N:1;15;13;17;7;9;19;22;25/rA:27nOHHHHHOHOHHHOHOHOHOHHOHHOHH/rB:s1;s1;;;;;s7;;s9;s7;s9;s5;s13;s4;s15;s6;s17;;s19;s19;;s22;s22;;s25;s25;/rC:.0989,2.9429,.7553;-.4964,2.2449,1.0954;-.2845,3.1821,-.0941;-.6638,-.5779,-1.3674;-1.0443,-2.5269,-.5632;-1.982,.6526,-.1716;1.688,-.8769,.805;2.4663,-1.4376,.7329;-1.6356,.9443,1.5112;-2.4038,1.1543,2.0512;1.9826,.0384,.5554;-1.3025,.0627,1.8263;-1.5893,-3.0146,.0773;-1.1188,-3.8442,.204;.0842,-1.2059,-1.4899;.6217,-1.1235,-.6767;-2.0819,.4326,-1.1231;-2.7861,-.2232,-1.1422;1.7756,.7424,-2.6741;1.1786,.031,-2.3739;2.5835,.2829,-2.9233;-.6509,-1.4247,2.193;.2432,-1.2668,1.8353;-1.0578,-2.0142,1.5267;2.3365,1.5545,-.0443;2.1729,1.3644,-.9893;1.558,2.0779,.2443; 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 1973 GEPOL Volume 1048.8326 GEPOL Surface-area 839.6036 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.3s) Overall time for CPCM initialization 0.4s -686.59007427 604.23310174 -1290.82317601 -2150.30070905 859.47753304 -0.07601145 -1368.86666773 682.27659346 2.00632219 44.999978131309 44.999978131309 89.999956262617 -45.098562747180 -4.021448430467 -49.120011177647 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -530.3350 -530.2197 -530.2020 -530.1083 -530.0802 -530.0558 -529.9888 -529.9301 -529.7801 -30.5688 -30.3195 -30.2387 -30.1327 -30.0585 -29.9605 -29.6326 -29.5963 -29.3992 -16.2047 -16.0501 -15.9638 -15.9395 -15.8249 -15.8095 -15.7503 -15.6911 -15.6659 -13.3058 -13.1410 -12.6275 -12.5519 -12.3147 -12.1079 -12.0628 -11.8697 -11.4267 -10.2202 -10.1425 -10.0691 -10.0176 -9.9813 -9.9501 -9.8945 -9.8415 -9.7272 2.7372 4.1010 4.1597 4.5906 5.0760 5.2224 6.3147 6.6483 6.7919 7.9234 8.1742 8.5169 8.6603 9.1800 9.3635 9.6646 9.9796 10.1094 21.9923 22.5860 22.9078 23.0658 23.6284 23.8099 24.0315 24.1981 24.8257 25.0124 25.4533 25.7791 26.0860 26.3998 26.4657 26.6835 27.1095 27.3590 27.5257 27.7668 28.2841 28.5177 28.7390 29.1744 30.2453 30.5558 30.7023 31.0449 31.3056 31.7404 32.1318 32.5011 32.6012 32.9581 33.2497 33.5148 34.0699 34.3186 34.7080 35.5072 35.9605 37.3867 39.0710 40.0862 40.6166 46.8900 47.3922 47.9391 48.1422 48.1900 48.2885 48.3113 48.4026 48.5283 48.5464 48.6094 48.6487 48.7536 48.7608 48.8087 48.8347 48.8955 48.9857 49.0515 49.1547 49.2021 49.2698 49.3691 49.5786 50.2400 50.4045 50.7154 51.7712 53.1080 53.3257 53.5690 53.8577 54.4480 55.1493 55.5342 56.1108 67.0469 67.8841 68.0668 68.6647 69.3778 69.7300 70.1143 70.8963 71.1174 73.2435 73.5358 74.1189 74.5795 74.6667 75.2992 75.4261 75.8870 76.1039 687.0669 688.4146 691.0837 692.0401 692.7425 694.8317 695.8551 696.1977 696.6963 -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 24 25 26 O H H H H H O H O H H H O H O H O H O H H O H H O H H -0.911332 0.465953 0.458217 0.456925 0.448953 0.464292 -0.905559 0.466065 -0.902390 0.470777 0.467609 0.472359 -0.898638 0.462458 -0.935735 0.451495 -0.914421 0.457847 -0.906347 0.451296 0.459417 -0.938553 0.459598 0.449421 -0.949291 0.445990 0.453596 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 O H H H H H O H O H H H O H O H O H O H H O H H O H H 8.9113 0.5340 0.5418 0.5431 0.5510 0.5357 8.9056 0.5339 8.9024 0.5292 0.5324 0.5276 8.8986 0.5375 8.9357 0.5485 8.9144 0.5422 8.9063 0.5487 0.5406 8.9386 0.5404 0.5506 8.9493 0.5540 0.5464 8.0000 1.0000 1.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 -0.9113 0.4660 0.4582 0.4569 0.4490 0.4643 -0.9056 0.4661 -0.9024 0.4708 0.4676 0.4724 -0.8986 0.4625 -0.9357 0.4515 -0.9144 0.4578 -0.9063 0.4513 0.4594 -0.9386 0.4596 0.4494 -0.9493 0.4460 0.4536 1.6320 0.8054 0.7742 0.8167 0.8202 0.8088 1.6730 0.7673 1.6865 0.7634 0.8099 0.8044 1.6388 0.7708 1.6350 0.8220 1.6282 0.7754 1.6289 0.8209 0.7731 1.6123 0.8091 0.8237 1.5938 0.8273 0.8210 1.6320 0.8054 0.7742 0.8167 0.8202 0.8088 1.6730 0.7673 1.6865 0.7634 0.8099 0.8044 1.6388 0.7708 1.6350 0.8220 1.6282 0.7754 1.6289 0.8209 0.7731 1.6123 0.8091 0.8237 1.5938 0.8273 0.8210 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.6760 0.7747 0.1514 0.1281 0.6580 0.1584 0.7003 0.1150 0.1425 0.6624 0.7655 0.6171 0.1334 0.1170 0.7611 0.6125 0.1890 0.1887 0.7726 0.1383 0.6785 0.1325 0.7748 0.6855 0.7754 0.1404 0.6907 0.6860 0.6858 0.6712 0 1 0 2 0 26 1 8 3 14 3 16 4 12 4 14 5 8 5 16 6 7 6 10 6 15 6 22 8 9 8 11 10 24 11 21 12 13 12 23 14 15 14 19 16 17 18 19 18 20 18 25 21 22 21 23 24 25 24 26 -0.010531360 -686.522016658801 -0.31995 -0.20641 -0.52636 -1.75799 -0.02497 -1.78297 -0.20867 0.12838 -0.08029 1.86077 4.72970 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 24 25 26 O H H H H H O H O H H H O H O H O H O H H O H H O H H 1 2 2 2 2 2 1 2 1 2 2 2 1 2 1 2 1 2 1 2 2 1 2 2 1 2 2 143.9946 AuxInfo=1/0/N:1;15;13;17;7;9;19;22;25/rA:27nOHHHHHOHOHHHOHOHOHOHHOHHOHH/rB:s1;s1;;;;;s7;;s9;s7;s9;s5;s13;s4;s15;s6;s17;;s19;s19;;s22;s22;;s25;s25;/rC:.0999,2.9423,.7567;-.4972,2.2458,1.0967;-.2835,3.1834,-.0924;-.664,-.5791,-1.3686;-1.0444,-2.5265,-.5626;-1.9809,.6525,-.1728;1.6881,-.8772,.8049;2.4664,-1.4379,.7327;-1.6361,.9442,1.5098;-2.4043,1.1537,2.0501;1.9826,.0381,.5553;-1.3011,.0637,1.8261;-1.5889,-3.0148,.0778;-1.117,-3.8436,.2052;.0841,-1.2074,-1.4894;.6211,-1.1236,-.6759;-2.0808,.4327,-1.1244;-2.7855,-.2225,-1.1438;1.7733,.7425,-2.6746;1.1786,.0297,-2.3729;2.5823,.2851,-2.9235;-.6509,-1.4241,2.193;.2434,-1.267,1.8354;-1.0584,-2.0127,1.5264;2.3363,1.5538,-.0449;2.1713,1.3642,-.9897;1.5578,2.0763,.2455; 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 639 RIJ-ON(X) (HFX calculated with O(N)) on functions 639 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 90 Dim 171 ENuc 604.2767899112 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 3.167e-02 Time for diagonalization 0.010 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.021 sec Total time needed 0.032 sec 0 1 pbeh-3c DEFGRID2 loosescf smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 cpcm smd true smdsolvent "WATER" 143.9946 AuxInfo=1/0/N:1;15;13;17;7;9;19;22;25/rA:27nOHHHHHOHOHHHOHOHOHOHHOHHOHH/rB:s1;s1;;;;;s7;;s9;s7;s9;s5;s13;s4;s15;s6;s17;;s19;s19;;s22;s22;;s25;s25;/rC:.0999,2.9423,.7567;-.4972,2.2458,1.0967;-.2835,3.1834,-.0924;-.664,-.5791,-1.3686;-1.0444,-2.5265,-.5626;-1.9809,.6525,-.1728;1.6881,-.8772,.8049;2.4664,-1.4379,.7327;-1.6361,.9442,1.5098;-2.4043,1.1537,2.0501;1.9826,.0381,.5553;-1.3011,.0637,1.8261;-1.5889,-3.0148,.0778;-1.117,-3.8436,.2052;.0841,-1.2074,-1.4894;.6211,-1.1236,-.6759;-2.0808,.4327,-1.1244;-2.7855,-.2225,-1.1438;1.7733,.7425,-2.6746;1.1786,.0297,-2.3729;2.5823,.2851,-2.9235;-.6509,-1.4241,2.193;.2434,-1.267,1.8354;-1.0584,-2.0127,1.5264;2.3363,1.5538,-.0449;2.1713,1.3642,-.9897;1.5578,2.0763,.2455; 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 1974 GEPOL Volume 1048.7754 GEPOL Surface-area 839.5243 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.3s) Overall time for CPCM initialization 0.3s -686.59010079 604.27678991 -1290.86689070 -2150.38770876 859.52081806 -0.07601873 -1368.86598215 682.27588136 2.00632328 44.999978774408 44.999978774408 89.999957548816 -45.098474216463 -4.021468908191 -49.119943124653 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -530.3385 -530.2172 -530.2029 -530.1040 -530.0788 -530.0597 -529.9897 -529.9294 -529.7811 -30.5692 -30.3198 -30.2373 -30.1325 -30.0575 -29.9599 -29.6321 -29.5960 -29.3986 -16.2053 -16.0501 -15.9630 -15.9386 -15.8249 -15.8092 -15.7495 -15.6912 -15.6654 -13.3058 -13.1416 -12.6284 -12.5507 -12.3143 -12.1081 -12.0636 -11.8700 -11.4264 -10.2210 -10.1429 -10.0681 -10.0166 -9.9809 -9.9491 -9.8944 -9.8417 -9.7273 2.7377 4.1013 4.1602 4.5905 5.0754 5.2217 6.3158 6.6484 6.7927 7.9250 8.1760 8.5187 8.6614 9.1817 9.3651 9.6649 9.9786 10.1111 21.9930 22.5838 22.9087 23.0645 23.6261 23.8106 24.0308 24.1970 24.8262 25.0138 25.4527 25.7804 26.0846 26.3994 26.4643 26.6817 27.1117 27.3602 27.5240 27.7650 28.2814 28.5179 28.7393 29.1763 30.2475 30.5582 30.7009 31.0471 31.3079 31.7444 32.1309 32.5056 32.6023 32.9575 33.2500 33.5152 34.0742 34.3211 34.7077 35.5086 35.9645 37.3830 39.0686 40.0869 40.6170 46.8896 47.3936 47.9406 48.1424 48.1900 48.2890 48.3111 48.4032 48.5286 48.5468 48.6079 48.6494 48.7545 48.7614 48.8087 48.8341 48.8953 48.9854 49.0510 49.1564 49.2030 49.2711 49.3695 49.5802 50.2382 50.4060 50.7162 51.7742 53.1062 53.3213 53.5696 53.8570 54.4473 55.1487 55.5341 56.1140 67.0540 67.8894 68.0675 68.6641 69.3768 69.7280 70.1109 70.8973 71.1206 73.2445 73.5377 74.1219 74.5819 74.6663 75.3016 75.4302 75.8880 76.1085 687.0677 688.4174 691.0856 692.0457 692.7480 694.8352 695.8577 696.1996 696.6980 -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 24 25 26 O H H H H H O H O H H H O H O H O H O H H O H H O H H -0.911294 0.465966 0.458210 0.456923 0.448935 0.464318 -0.905578 0.466074 -0.902382 0.470805 0.467620 0.472364 -0.898698 0.462458 -0.935773 0.451539 -0.914460 0.457860 -0.906342 0.451317 0.459386 -0.938546 0.459602 0.449424 -0.949309 0.445999 0.453583 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 O H H H H H O H O H H H O H O H O H O H H O H H O H H 8.9113 0.5340 0.5418 0.5431 0.5511 0.5357 8.9056 0.5339 8.9024 0.5292 0.5324 0.5276 8.8987 0.5375 8.9358 0.5485 8.9145 0.5421 8.9063 0.5487 0.5406 8.9385 0.5404 0.5506 8.9493 0.5540 0.5464 8.0000 1.0000 1.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 -0.9113 0.4660 0.4582 0.4569 0.4489 0.4643 -0.9056 0.4661 -0.9024 0.4708 0.4676 0.4724 -0.8987 0.4625 -0.9358 0.4515 -0.9145 0.4579 -0.9063 0.4513 0.4594 -0.9385 0.4596 0.4494 -0.9493 0.4460 0.4536 1.6321 0.8054 0.7742 0.8167 0.8202 0.8088 1.6729 0.7673 1.6866 0.7634 0.8099 0.8044 1.6387 0.7708 1.6351 0.8219 1.6282 0.7754 1.6290 0.8209 0.7731 1.6123 0.8091 0.8237 1.5938 0.8273 0.8210 1.6321 0.8054 0.7742 0.8167 0.8202 0.8088 1.6729 0.7673 1.6866 0.7634 0.8099 0.8044 1.6387 0.7708 1.6351 0.8219 1.6282 0.7754 1.6290 0.8209 0.7731 1.6123 0.8091 0.8237 1.5938 0.8273 0.8210 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.6760 0.7747 0.1515 0.1282 0.6579 0.1585 0.7002 0.1152 0.1425 0.6623 0.7655 0.6170 0.1335 0.1170 0.7611 0.6124 0.1890 0.1888 0.7726 0.1383 0.6784 0.1325 0.7748 0.6855 0.7754 0.1404 0.6907 0.6860 0.6858 0.6711 0 1 0 2 0 26 1 8 3 14 3 16 4 12 4 14 5 8 5 16 6 7 6 10 6 15 6 22 8 9 8 11 10 24 11 21 12 13 12 23 14 15 14 19 16 17 18 19 18 20 18 25 21 22 21 23 24 25 24 26 -0.010532949 -686.522021095273 -0.31867 -0.20627 -0.52494 -1.75153 -0.02389 -1.77542 -0.20520 0.12892 -0.07628 1.85297 4.70988 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 24 25 26 O H H H H H O H O H H H O H O H O H O H H O H H O H H 1 2 2 2 2 2 1 2 1 2 2 2 1 2 1 2 1 2 1 2 2 1 2 2 1 2 2 143.9946 AuxInfo=1/0/N:1;15;13;17;7;9;19;22;25/rA:27nOHHHHHOHOHHHOHOHOHOHHOHHOHH/rB:s1;s1;;;;;s7;;s9;s7;s9;s5;s13;s4;s15;s6;s17;;s19;s19;;s22;s22;;s25;s25;/rC:.0999,2.9423,.7567;-.4972,2.2458,1.0967;-.2835,3.1834,-.0924;-.664,-.5791,-1.3686;-1.0444,-2.5265,-.5626;-1.9809,.6525,-.1728;1.6881,-.8772,.8049;2.4664,-1.4379,.7327;-1.6361,.9442,1.5098;-2.4043,1.1537,2.0501;1.9826,.0381,.5553;-1.3011,.0637,1.8261;-1.5889,-3.0148,.0778;-1.117,-3.8436,.2052;.0841,-1.2074,-1.4894;.6211,-1.1236,-.6759;-2.0808,.4327,-1.1244;-2.7855,-.2225,-1.1438;1.7733,.7425,-2.6746;1.1786,.0297,-2.3729;2.5823,.2851,-2.9235;-.6509,-1.4241,2.193;.2434,-1.267,1.8354;-1.0584,-2.0127,1.5264;2.3363,1.5538,-.0449;2.1713,1.3642,-.9897;1.5578,2.0763,.2455; 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 639 RIJ-ON(X) (HFX calculated with O(N)) on functions 639 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 90 Dim 171 ENuc 604.2767899112 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 3.167e-02 Time for diagonalization 0.009 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.011 sec Total time needed 0.022 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" 143.9946 AuxInfo=1/0/N:1;15;13;17;7;9;19;22;25/rA:27nOHHHHHOHOHHHOHOHOHOHHOHHOHH/rB:s1;s1;;;;;s7;;s9;s7;s9;s5;s13;s4;s15;s6;s17;;s19;s19;;s22;s22;;s25;s25;/rC:.0999,2.9423,.7567;-.4972,2.2458,1.0967;-.2835,3.1834,-.0924;-.664,-.5791,-1.3686;-1.0444,-2.5265,-.5626;-1.9809,.6525,-.1728;1.6881,-.8772,.8049;2.4664,-1.4379,.7327;-1.6361,.9442,1.5098;-2.4043,1.1537,2.0501;1.9826,.0381,.5553;-1.3011,.0637,1.8261;-1.5889,-3.0148,.0778;-1.117,-3.8436,.2052;.0841,-1.2074,-1.4894;.6211,-1.1236,-.6759;-2.0808,.4327,-1.1244;-2.7855,-.2225,-1.1438;1.7733,.7425,-2.6746;1.1786,.0297,-2.3729;2.5823,.2851,-2.9235;-.6509,-1.4241,2.193;.2434,-1.267,1.8354;-1.0584,-2.0127,1.5264;2.3363,1.5538,-.0449;2.1713,1.3642,-.9897;1.5578,2.0763,.2455; 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 1974 GEPOL Volume 1048.7754 GEPOL Surface-area 839.5243 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.3s) Overall time for CPCM initialization 0.4s -686.59012467 604.27678991 -1290.86691459 -2150.38769626 859.52078167 -0.07601994 -1368.86618398 682.27605930 2.00632305 44.999978767043 44.999978767043 89.999957534087 -45.098419788098 -4.021467760052 -49.119887548150 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -530.3360 -530.2198 -530.2023 -530.1085 -530.0813 -530.0583 -529.9891 -529.9307 -529.7810 -30.5691 -30.3198 -30.2381 -30.1328 -30.0581 -29.9605 -29.6322 -29.5962 -29.3988 -16.2049 -16.0500 -15.9634 -15.9391 -15.8253 -15.8094 -15.7500 -15.6914 -15.6657 -13.3058 -13.1416 -12.6286 -12.5512 -12.3150 -12.1081 -12.0642 -11.8702 -11.4266 -10.2205 -10.1427 -10.0686 -10.0171 -9.9814 -9.9499 -9.8946 -9.8417 -9.7274 2.7376 4.1012 4.1600 4.5904 5.0752 5.2216 6.3156 6.6483 6.7925 7.9250 8.1757 8.5185 8.6609 9.1816 9.3650 9.6649 9.9787 10.1110 21.9930 22.5837 22.9086 23.0644 23.6260 23.8104 24.0306 24.1969 24.8259 25.0136 25.4525 25.7798 26.0845 26.3992 26.4640 26.6811 27.1114 27.3601 27.5239 27.7648 28.2811 28.5177 28.7389 29.1761 30.2473 30.5579 30.7009 31.0470 31.3077 31.7441 32.1307 32.5050 32.6023 32.9575 33.2500 33.5151 34.0740 34.3210 34.7075 35.5084 35.9644 37.3830 39.0683 40.0867 40.6169 46.8894 47.3934 47.9402 48.1420 48.1898 48.2887 48.3110 48.4029 48.5288 48.5468 48.6080 48.6490 48.7539 48.7609 48.8082 48.8341 48.8953 48.9852 49.0509 49.1561 49.2029 49.2707 49.3693 49.5798 50.2377 50.4058 50.7160 51.7741 53.1062 53.3215 53.5694 53.8567 54.4471 55.1485 55.5336 56.1140 67.0534 67.8887 68.0668 68.6643 69.3768 69.7278 70.1111 70.8971 71.1206 73.2439 73.5367 74.1216 74.5820 74.6662 75.3016 75.4301 75.8880 76.1086 687.0668 688.4172 691.0850 692.0431 692.7470 694.8351 695.8579 696.1999 696.6978 -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 24 25 26 O H H H H H O H O H H H O H O H O H O H H O H H O H H -0.911317 0.465969 0.458229 0.456935 0.448958 0.464327 -0.905589 0.466073 -0.902373 0.470805 0.467632 0.472367 -0.898736 0.462452 -0.935789 0.451549 -0.914464 0.457863 -0.906359 0.451304 0.459411 -0.938558 0.459610 0.449431 -0.949313 0.445985 0.453596 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 O H H H H H O H O H H H O H O H O H O H H O H H O H H 8.9113 0.5340 0.5418 0.5431 0.5510 0.5357 8.9056 0.5339 8.9024 0.5292 0.5324 0.5276 8.8987 0.5375 8.9358 0.5485 8.9145 0.5421 8.9064 0.5487 0.5406 8.9386 0.5404 0.5506 8.9493 0.5540 0.5464 8.0000 1.0000 1.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 -0.9113 0.4660 0.4582 0.4569 0.4490 0.4643 -0.9056 0.4661 -0.9024 0.4708 0.4676 0.4724 -0.8987 0.4625 -0.9358 0.4515 -0.9145 0.4579 -0.9064 0.4513 0.4594 -0.9386 0.4596 0.4494 -0.9493 0.4460 0.4536 1.6321 0.8054 0.7742 0.8167 0.8202 0.8088 1.6729 0.7673 1.6866 0.7634 0.8099 0.8044 1.6387 0.7708 1.6350 0.8219 1.6282 0.7754 1.6289 0.8209 0.7731 1.6123 0.8091 0.8237 1.5938 0.8273 0.8210 1.6321 0.8054 0.7742 0.8167 0.8202 0.8088 1.6729 0.7673 1.6866 0.7634 0.8099 0.8044 1.6387 0.7708 1.6350 0.8219 1.6282 0.7754 1.6289 0.8209 0.7731 1.6123 0.8091 0.8237 1.5938 0.8273 0.8210 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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