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 O H H H H H O H O H H H O H O H O 1 2 2 2 2 2 1 2 1 2 2 2 1 2 1 2 1 95.9964 AuxInfo=1/0/N:9;15;13;17;7;1/CRV:;;;;;1.1/rA:17nO1HHHHHOHOHHHOHOHO/rB:;s1;;;;;s7;s2;s9;s7;;s5;s13;s4;s15;s6s12;/rC:.7389,.0585,-1.3785;1.4382,.5177,1.4668;.8177,.0042,-2.3329;-.366,.9608,-.8488;.2426,-1.2099,-.5808;1.9282,.5604,-.5826;-2.8745,-.6119,-.2688;-2.2933,.1812,-.2939;.7356,.184,2.0574;.3762,-.5625,1.5594;-2.8501,-.9406,-1.1739;3.2128,.1232,.202;-.1302,-1.9038,.0463;-1.0704,-1.6837,.0767;-1.0867,1.4905,-.3545;-.7898,1.4542,.5622;2.6332,.8812,.0804; 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 415 RIJ-ON(X) (HFX calculated with O(N)) on functions 415 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge -1 Mult 1 NEL 60 Dim 112 ENuc 290.6592476280 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 2.876e-02 Time for diagonalization 0.004 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.006 sec Total time needed 0.011 sec -1 1 pbeh-3c DEFGRID2 loosescf smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 cpcm smd true smdsolvent "WATER" 95.9964 AuxInfo=1/0/N:9;15;13;17;7;1/CRV:;;;;;1.1/rA:17nO1HHHHHOHOHHHOHOHO/rB:;s1;;;;;s7;s2;s9;s7;;s5;s13;s4;s15;s6s12;/rC:.7389,.0585,-1.3785;1.4382,.5177,1.4668;.8177,.0042,-2.3329;-.366,.9608,-.8488;.2426,-1.2099,-.5808;1.9282,.5604,-.5826;-2.8745,-.6119,-.2688;-2.2933,.1812,-.2939;.7356,.184,2.0574;.3762,-.5625,1.5594;-2.8501,-.9406,-1.1739;3.2128,.1232,.202;-.1302,-1.9038,.0463;-1.0704,-1.6837,.0767;-1.0867,1.4905,-.3545;-.7898,1.4542,.5622;2.6332,.8812,.0804; 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 1259 GEPOL Volume 689.3175 GEPOL Surface-area 566.0067 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.1s -457.22501959 290.65924763 -747.88426722 -1220.72375488 472.83948766 -0.12483036 -911.67257335 454.44755376 2.00611174 30.000026037759 30.000026037759 60.000052075518 -30.024483219225 -2.681589918985 -32.706073138210 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 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 -529.7098 -529.4206 -529.3522 -529.2981 -529.1481 -528.2437 -29.7623 -29.5454 -29.1651 -29.0819 -29.0248 -27.1312 -15.4398 -15.3319 -15.1804 -15.1020 -14.9844 -12.8213 -12.1626 -11.9983 -11.9064 -11.6672 -10.7547 -9.6662 -9.5010 -9.3998 -9.3236 -9.2471 -8.2790 -8.1941 3.4146 4.7106 5.5060 5.6600 6.1769 7.4298 8.6993 8.8357 9.5080 10.6501 10.9521 22.2226 23.4374 23.5237 23.8906 24.0956 24.8825 25.8786 26.2965 26.4103 26.7249 26.8060 27.3003 27.7438 28.1506 28.3709 29.0036 29.8228 30.5842 31.6056 32.2448 32.7997 33.1350 33.8451 34.1291 35.0342 36.1803 37.8361 39.3259 40.1160 46.1803 48.3973 48.6859 48.7029 48.9435 49.0950 49.2433 49.4094 49.4389 49.5519 49.6974 50.0484 50.1052 50.2559 50.4447 50.5291 50.9551 51.2364 51.5757 52.2993 53.3165 53.5749 55.0459 55.5656 56.1575 68.2158 68.5809 69.3643 70.0456 70.4880 72.1574 74.2985 74.5091 77.3726 78.2171 78.6855 686.1376 691.3806 693.1512 694.5094 695.6001 698.8589 -1.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 O H H H H H O H O H H H O H O H O -0.979190 0.429980 0.408530 0.442119 0.432553 0.442829 -0.931822 0.442713 -0.959739 0.419944 0.446811 0.437783 -0.972663 0.418511 -0.951340 0.425113 -0.952132 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 O H H H H H O H O H H H O H O H O 8.9792 0.5700 0.5915 0.5579 0.5674 0.5572 8.9318 0.5573 8.9597 0.5801 0.5532 0.5622 8.9727 0.5815 8.9513 0.5749 8.9521 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 -0.9792 0.4300 0.4085 0.4421 0.4326 0.4428 -0.9318 0.4427 -0.9597 0.4199 0.4468 0.4378 -0.9727 0.4185 -0.9513 0.4251 -0.9521 1.5926 0.8467 0.8125 0.8386 0.8507 0.8365 1.5752 0.8368 1.5218 0.8489 0.7851 0.7920 1.5243 0.8420 1.5654 0.8205 1.5579 1.5926 0.8467 0.8125 0.8386 0.8507 0.8365 1.5752 0.8368 1.5218 0.8489 0.7851 0.7920 1.5243 0.8420 1.5654 0.8205 1.5579 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.7999 0.2538 0.2305 0.2495 0.7021 0.1483 0.5798 0.6163 0.5819 0.6704 0.7856 0.1657 0.7366 0.1133 0.7914 0.7500 0.7732 0 2 0 3 0 4 0 5 1 8 1 16 3 14 4 12 5 16 6 7 6 10 7 14 8 9 9 12 11 16 12 13 14 15 -0.006031521 -457.184186545469 0.51769 -0.34976 0.16793 -0.65181 0.04854 -0.60326 -1.91569 0.32307 -1.59262 1.71131 4.34980 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 O H H H H H O H O H H H O H O H O 1 2 2 2 2 2 1 2 1 2 2 2 1 2 1 2 1 95.9964 AuxInfo=1/0/N:9;15;13;17;7;1/CRV:;;;;;1.1/rA:17nO1HHHHHOHOHHHOHOHO/rB:;s1;;;;;s7;s2;s9;s7;;s5;s13;s4;s15;s6s12;/rC:.7418,.0609,-1.3774;1.4413,.5146,1.4701;.8215,.008,-2.3322;-.3723,.9517,-.8519;.2434,-1.2057,-.5765;1.9305,.5607,-.5829;-2.8727,-.6086,-.2667;-2.2877,.1806,-.2978;.7417,.173,2.0591;.3732,-.5611,1.5459;-2.8615,-.9363,-1.1709;3.2145,.1258,.204;-.1293,-1.9002,.0511;-1.0692,-1.6785,.0822;-1.0933,1.4834,-.3591;-.793,1.4531,.556;2.6336,.8824,.0833; 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 415 RIJ-ON(X) (HFX calculated with O(N)) on functions 415 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge -1 Mult 1 NEL 60 Dim 112 ENuc 290.7998903429 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 2.872e-02 Time for diagonalization 0.004 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.010 sec Total time needed 0.015 sec -1 1 pbeh-3c DEFGRID2 loosescf smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 cpcm smd true smdsolvent "WATER" 95.9964 AuxInfo=1/0/N:9;15;13;17;7;1/CRV:;;;;;1.1/rA:17nO1HHHHHOHOHHHOHOHO/rB:;s1;;;;;s7;s2;s9;s7;;s5;s13;s4;s15;s6s12;/rC:.7418,.0609,-1.3774;1.4413,.5146,1.4701;.8215,.008,-2.3322;-.3723,.9517,-.8519;.2434,-1.2057,-.5765;1.9305,.5607,-.5829;-2.8727,-.6086,-.2667;-2.2877,.1806,-.2978;.7417,.173,2.0591;.3732,-.5611,1.5459;-2.8615,-.9363,-1.1709;3.2145,.1258,.204;-.1293,-1.9002,.0511;-1.0692,-1.6785,.0822;-1.0933,1.4834,-.3591;-.793,1.4531,.556;2.6336,.8824,.0833; 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 1258 GEPOL Volume 688.8649 GEPOL Surface-area 565.6922 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.2s -457.22519427 290.79989034 -748.02508462 -1220.99259187 472.96750725 -0.12495250 -911.67595597 454.45076170 2.00610502 30.000033795677 30.000033795677 60.000067591353 -30.025128490212 -2.681826274008 -32.706954764220 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 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 -529.6804 -529.4087 -529.3655 -529.2895 -529.1602 -528.2470 -29.7708 -29.5348 -29.1702 -29.0766 -29.0272 -27.1343 -15.4489 -15.3256 -15.1672 -15.1066 -14.9814 -12.8315 -12.1636 -11.9969 -11.9057 -11.6673 -10.7583 -9.6579 -9.4917 -9.4053 -9.3163 -9.2542 -8.2824 -8.2002 3.4206 4.7236 5.5083 5.6583 6.1902 7.4468 8.7554 8.8623 9.5150 10.6517 10.9545 22.2037 23.4173 23.5196 23.8914 24.0942 24.8877 25.8731 26.3220 26.3988 26.7197 26.8107 27.3121 27.7476 28.1574 28.3833 29.0139 29.8685 30.5804 31.6250 32.2481 32.7884 33.2398 33.8760 34.1297 35.0420 36.1806 37.8082 39.3106 40.1657 46.2014 48.4106 48.6734 48.7089 48.9330 49.0965 49.2524 49.4048 49.4504 49.5493 49.6913 50.0548 50.1024 50.2735 50.4400 50.5201 50.9528 51.2332 51.5807 52.2976 53.3236 53.5849 55.0463 55.5490 56.1944 68.2421 68.7449 69.3749 70.0507 70.5042 72.1449 74.3132 74.7261 77.3321 78.1629 78.7442 686.1497 691.4342 693.2341 694.5313 695.6529 698.8742 -1.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 O H H H H H O H O H H H O H O H O -0.978773 0.429646 0.408721 0.442525 0.432884 0.442766 -0.932799 0.443203 -0.961213 0.419738 0.446439 0.437620 -0.971980 0.418785 -0.950751 0.425482 -0.952294 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 O H H H H H O H O H H H O H O H O 8.9788 0.5704 0.5913 0.5575 0.5671 0.5572 8.9328 0.5568 8.9612 0.5803 0.5536 0.5624 8.9720 0.5812 8.9508 0.5745 8.9523 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 -0.9788 0.4296 0.4087 0.4425 0.4329 0.4428 -0.9328 0.4432 -0.9612 0.4197 0.4464 0.4376 -0.9720 0.4188 -0.9508 0.4255 -0.9523 1.5932 0.8469 0.8123 0.8380 0.8502 0.8363 1.5740 0.8366 1.5195 0.8497 0.7854 0.7921 1.5263 0.8418 1.5666 0.8197 1.5576 1.5932 0.8469 0.8123 0.8380 0.8502 0.8363 1.5740 0.8366 1.5195 0.8497 0.7854 0.7921 1.5263 0.8418 1.5666 0.8197 1.5576 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.7998 0.2543 0.2302 0.2498 0.7026 0.1482 0.5786 0.6159 0.5815 0.6682 0.7860 0.1676 0.7348 0.1157 0.7914 0.7495 0.7737 0 2 0 3 0 4 0 5 1 8 1 16 3 14 4 12 5 16 6 7 6 10 7 14 8 9 9 12 11 16 12 13 14 15 -0.006036802 -457.184219121897 0.50455 -0.35095 0.15360 -0.63333 0.04799 -0.58534 -1.93479 0.31559 -1.61920 1.72859 4.39372 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 O H H H H H O H O H H H O H O H O 1 2 2 2 2 2 1 2 1 2 2 2 1 2 1 2 1 95.9964 AuxInfo=1/0/N:9;15;13;17;7;1/CRV:;;;;;1.1/rA:17nO1HHHHHOHOHHHOHOHO/rB:;s1;;;;;s7;s2;s9;s7;;s5;s13;s4;s15;s6s12;/rC:.7471,.064,-1.375;1.4536,.498,1.4761;.8274,.0129,-2.3305;-.3707,.9474,-.8555;.2442,-1.1981,-.569;1.9331,.5637,-.5827;-2.8742,-.6035,-.2639;-2.2829,.1806,-.2988;.7341,.1691,2.0475;.384,-.5769,1.5345;-2.8763,-.9298,-1.1668;3.2176,.1297,.2054;-.1283,-1.888,.0651;-1.069,-1.6684,.0887;-1.1068,1.4669,-.3699;-.8067,1.4506,.5451;2.6363,.8854,.0863; 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 415 RIJ-ON(X) (HFX calculated with O(N)) on functions 415 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge -1 Mult 1 NEL 60 Dim 112 ENuc 291.2588011485 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 2.861e-02 Time for diagonalization 0.004 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.007 sec Total time needed 0.011 sec -1 1 pbeh-3c DEFGRID2 loosescf smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 cpcm smd true smdsolvent "WATER" 95.9964 AuxInfo=1/0/N:9;15;13;17;7;1/CRV:;;;;;1.1/rA:17nO1HHHHHOHOHHHOHOHO/rB:;s1;;;;;s7;s2;s9;s7;;s5;s13;s4;s15;s6s12;/rC:.7471,.064,-1.375;1.4536,.498,1.4761;.8274,.0129,-2.3305;-.3707,.9474,-.8555;.2442,-1.1981,-.569;1.9331,.5637,-.5827;-2.8742,-.6035,-.2639;-2.2829,.1806,-.2988;.7341,.1691,2.0475;.384,-.5769,1.5345;-2.8763,-.9298,-1.1668;3.2176,.1297,.2054;-.1283,-1.888,.0651;-1.069,-1.6684,.0887;-1.1068,1.4669,-.3699;-.8067,1.4506,.5451;2.6363,.8854,.0863; 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 1261 GEPOL Volume 688.1104 GEPOL Surface-area 564.5410 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.1s -457.22561394 291.25880115 -748.48441508 -1221.94194155 473.45752647 -0.12487090 -911.68145863 454.45584469 2.00609469 30.000034958143 30.000034958143 60.000069916286 -30.025932101009 -2.682372372959 -32.708304473968 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 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 -529.6377 -529.3916 -529.3719 -529.2849 -529.1773 -528.2632 -29.7738 -29.5189 -29.1686 -29.0713 -29.0265 -27.1475 -15.4579 -15.3183 -15.1521 -15.1011 -14.9781 -12.8480 -12.1723 -11.9832 -11.9211 -11.6603 -10.7624 -9.6394 -9.4804 -9.3979 -9.3102 -9.2571 -8.2975 -8.2101 3.4499 4.7409 5.5358 5.6509 6.2132 7.4619 8.8514 8.9114 9.5215 10.6406 10.9669 22.1709 23.3843 23.5185 23.8908 24.0820 24.8427 25.8505 26.3194 26.4016 26.6926 26.8520 27.3214 27.7477 28.1774 28.4159 29.0629 29.9654 30.5949 31.6710 32.2756 32.7906 33.3895 33.9210 34.1349 35.0800 36.1807 37.7441 39.2752 40.1100 46.2269 48.4371 48.6569 48.7345 48.9168 49.0987 49.2729 49.3955 49.4705 49.5574 49.6803 50.0710 50.0940 50.2590 50.4585 50.5209 50.9332 51.2136 51.5920 52.3001 53.3062 53.6081 55.0679 55.5204 56.2384 68.3715 68.9237 69.4305 70.0714 70.4998 72.1275 74.3216 75.1138 77.2538 78.1684 78.7733 686.1633 691.5294 693.3391 694.5576 695.7555 698.9322 -1.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 O H H H H H O H O H H H O H O H O -0.978197 0.428975 0.409211 0.443218 0.433266 0.442849 -0.935113 0.444124 -0.963587 0.420029 0.445718 0.437496 -0.970004 0.419049 -0.950004 0.425842 -0.952873 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 O H H H H H O H O H H H O H O H O 8.9782 0.5710 0.5908 0.5568 0.5667 0.5572 8.9351 0.5559 8.9636 0.5800 0.5543 0.5625 8.9700 0.5810 8.9500 0.5742 8.9529 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 -0.9782 0.4290 0.4092 0.4432 0.4333 0.4428 -0.9351 0.4441 -0.9636 0.4200 0.4457 0.4375 -0.9700 0.4190 -0.9500 0.4258 -0.9529 1.5940 0.8474 0.8120 0.8369 0.8495 0.8357 1.5711 0.8362 1.5170 0.8505 0.7859 0.7921 1.5311 0.8419 1.5689 0.8192 1.5570 1.5940 0.8474 0.8120 0.8369 0.8495 0.8357 1.5711 0.8362 1.5170 0.8505 0.7859 0.7921 1.5311 0.8419 1.5689 0.8192 1.5570 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.7995 0.2552 0.2298 0.2502 0.7036 0.1481 0.5768 0.6154 0.5807 0.6637 0.7868 0.1717 0.7306 0.1211 0.7914 0.7486 0.7735 0 2 0 3 0 4 0 5 1 8 1 16 3 14 4 12 5 16 6 7 6 10 7 14 8 9 9 12 11 16 12 13 14 15 -0.006046144 -457.184258085802 0.53722 -0.34987 0.18736 -0.64055 0.04497 -0.59558 -1.93405 0.30212 -1.63193 1.74728 4.44124 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 O H H H H H O H O H H H O H O H O 1 2 2 2 2 2 1 2 1 2 2 2 1 2 1 2 1 95.9964 AuxInfo=1/0/N:9;15;13;17;7;1/CRV:;;;;;1.1/rA:17nO1HHHHHOHOHHHOHOHO/rB:;s1;;;;;s7;s2;s9;s7;;s5;s13;s4;s15;s6s12;/rC:.7524,.0667,-1.3717;1.4465,.4982,1.4688;.8338,.0154,-2.3271;-.3708,.943,-.8607;.2471,-1.193,-.5637;1.935,.5674,-.5795;-2.8741,-.6022,-.2596;-2.2827,.1835,-.301;.7437,.1503,2.0492;.3872,-.5866,1.5262;-2.89,-.9274,-1.1632;3.2213,.1298,.2056;-.1275,-1.8763,.0764;-1.0692,-1.6585,.0914;-1.1145,1.4581,-.3795;-.8171,1.4482,.5366;2.6413,.887,.0885; 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 415 RIJ-ON(X) (HFX calculated with O(N)) on functions 415 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge -1 Mult 1 NEL 60 Dim 112 ENuc 291.4309200280 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 2.850e-02 Time for diagonalization 0.004 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.007 sec Total time needed 0.013 sec -1 1 pbeh-3c DEFGRID2 loosescf smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 cpcm smd true smdsolvent "WATER" 95.9964 AuxInfo=1/0/N:9;15;13;17;7;1/CRV:;;;;;1.1/rA:17nO1HHHHHOHOHHHOHOHO/rB:;s1;;;;;s7;s2;s9;s7;;s5;s13;s4;s15;s6s12;/rC:.7524,.0667,-1.3717;1.4465,.4982,1.4688;.8338,.0154,-2.3271;-.3708,.943,-.8607;.2471,-1.193,-.5637;1.935,.5674,-.5795;-2.8741,-.6022,-.2596;-2.2827,.1835,-.301;.7437,.1503,2.0492;.3872,-.5866,1.5262;-2.89,-.9274,-1.1632;3.2213,.1298,.2056;-.1275,-1.8763,.0764;-1.0692,-1.6585,.0914;-1.1145,1.4581,-.3795;-.8171,1.4482,.5366;2.6413,.887,.0885; 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 1258 GEPOL Volume 687.5311 GEPOL Surface-area 564.1453 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.1s -457.22588506 291.43092003 -748.65680509 -1222.28551381 473.62870872 -0.12492792 -911.68149148 454.45560642 2.00609582 30.000044331946 30.000044331946 60.000088663891 -30.025989479577 -2.682671428221 -32.708660907798 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 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 -529.6301 -529.3871 -529.3673 -529.2792 -529.1875 -528.2742 -29.7684 -29.5045 -29.1664 -29.0688 -29.0186 -27.1602 -15.4534 -15.3159 -15.1507 -15.0916 -14.9777 -12.8618 -12.1768 -11.9724 -11.9266 -11.6528 -10.7651 -9.6312 -9.4684 -9.3951 -9.3035 -9.2598 -8.3086 -8.2175 3.4580 4.7447 5.5256 5.6531 6.2412 7.4809 8.9030 8.9336 9.5359 10.6397 10.9812 22.1527 23.3700 23.5042 23.8842 24.0781 24.8350 25.8296 26.2883 26.3830 26.6845 26.8543 27.3071 27.7655 28.2043 28.4354 29.0863 30.0274 30.6022 31.7054 32.2739 32.8077 33.4588 33.9630 34.1423 35.0976 36.1414 37.6664 39.2608 40.1400 46.2558 48.4543 48.6466 48.7469 48.9094 49.1020 49.2892 49.3856 49.4842 49.5599 49.6687 50.0702 50.0863 50.2854 50.4710 50.5270 50.9230 51.2023 51.5924 52.3161 53.3243 53.5972 55.0820 55.5385 56.2565 68.4965 68.9725 69.4331 70.0650 70.4947 72.1312 74.4005 75.2452 77.2093 78.1941 78.8153 686.1771 691.5547 693.4447 694.5820 695.8304 698.9513 -1.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 O H H H H H O H O H H H O H O H O -0.977834 0.428193 0.409642 0.443830 0.433671 0.443111 -0.936318 0.444779 -0.966636 0.420331 0.445451 0.437238 -0.968801 0.419314 -0.949215 0.426498 -0.953254 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 O H H H H H O H O H H H O H O H O 8.9778 0.5718 0.5904 0.5562 0.5663 0.5569 8.9363 0.5552 8.9666 0.5797 0.5545 0.5628 8.9688 0.5807 8.9492 0.5735 8.9533 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 -0.9778 0.4282 0.4096 0.4438 0.4337 0.4431 -0.9363 0.4448 -0.9666 0.4203 0.4455 0.4372 -0.9688 0.4193 -0.9492 0.4265 -0.9533 1.5947 0.8482 0.8117 0.8360 0.8489 0.8352 1.5700 0.8355 1.5126 0.8513 0.7861 0.7924 1.5345 0.8420 1.5705 0.8177 1.5564 1.5947 0.8482 0.8117 0.8360 0.8489 0.8352 1.5700 0.8355 1.5126 0.8513 0.7861 0.7924 1.5345 0.8420 1.5705 0.8177 1.5564 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.7992 0.2561 0.2295 0.2504 0.7044 0.1480 0.5750 0.6151 0.5799 0.6607 0.7871 0.1740 0.7273 0.1254 0.7916 0.7474 0.7743 0 2 0 3 0 4 0 5 1 8 1 16 3 14 4 12 5 16 6 7 6 10 7 14 8 9 9 12 11 16 12 13 14 15 -0.006051184 -457.184306877245 0.50600 -0.35368 0.15232 -0.61590 0.04181 -0.57409 -1.96555 0.28782 -1.67773 1.77976 4.52380 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 O H H H H H O H O H H H O H O H O 1 2 2 2 2 2 1 2 1 2 2 2 1 2 1 2 1 95.9964 AuxInfo=1/0/N:9;15;13;17;7;1/CRV:;;;;;1.1/rA:17nO1HHHHHOHOHHHOHOHO/rB:;s1;;;;;s7;s2;s9;s7;;s5;s13;s4;s15;s6s12;/rC:.7564,.0708,-1.3685;1.449,.4892,1.4704;.8403,.018,-2.3231;-.3787,.9325,-.8683;.2521,-1.1883,-.5583;1.9379,.5679,-.5765;-2.8712,-.6042,-.2527;-2.2828,.1862,-.3074;.7463,.136,2.0483;.3891,-.596,1.5191;-2.9083,-.9284,-1.1579;3.2271,.1349,.2068;-.1289,-1.8677,.0818;-1.0697,-1.6445,.0943;-1.1183,1.4569,-.3888;-.8227,1.4495,.5283;2.6447,.8909,.0893; 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 415 RIJ-ON(X) (HFX calculated with O(N)) on functions 415 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge -1 Mult 1 NEL 60 Dim 112 ENuc 291.5471240268 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 2.837e-02 Time for diagonalization 0.004 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.020 sec Total time needed 0.025 sec -1 1 pbeh-3c DEFGRID2 loosescf smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 cpcm smd true smdsolvent "WATER" 95.9964 AuxInfo=1/0/N:9;15;13;17;7;1/CRV:;;;;;1.1/rA:17nO1HHHHHOHOHHHOHOHO/rB:;s1;;;;;s7;s2;s9;s7;;s5;s13;s4;s15;s6s12;/rC:.7564,.0708,-1.3685;1.449,.4892,1.4704;.8403,.018,-2.3231;-.3787,.9325,-.8683;.2521,-1.1883,-.5583;1.9379,.5679,-.5765;-2.8712,-.6042,-.2527;-2.2828,.1862,-.3074;.7463,.136,2.0483;.3891,-.596,1.5191;-2.9083,-.9284,-1.1579;3.2271,.1349,.2068;-.1289,-1.8677,.0818;-1.0697,-1.6445,.0943;-1.1183,1.4569,-.3888;-.8227,1.4495,.5283;2.6447,.8909,.0893; 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 1258 GEPOL Volume 687.1168 GEPOL Surface-area 563.6915 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.1s -457.22609700 291.54712403 -748.77322103 -1222.53191220 473.75869116 -0.12521302 -911.67706581 454.45096881 2.00610655 30.000052026710 30.000052026710 60.000104053421 -30.025437173399 -2.682848617561 -32.708285790960 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 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 -529.6421 -529.3931 -529.3493 -529.2736 -529.1906 -528.2793 -29.7575 -29.4923 -29.1600 -29.0662 -29.0096 -27.1704 -15.4350 -15.3125 -15.1544 -15.0913 -14.9801 -12.8713 -12.1691 -11.9608 -11.9282 -11.6528 -10.7649 -9.6270 -9.4595 -9.3926 -9.2998 -9.2589 -8.3118 -8.2242 3.4651 4.7378 5.5202 5.6533 6.2643 7.4828 8.9193 8.9481 9.5413 10.6519 10.9999 22.1517 23.3434 23.4989 23.8837 24.0854 24.8272 25.8141 26.2611 26.3768 26.6793 26.8598 27.3175 27.7815 28.2184 28.4569 29.1083 30.0679 30.5726 31.7231 32.2737 32.8038 33.5135 33.9834 34.1451 35.0835 36.1351 37.6326 39.2693 40.1391 46.2690 48.4661 48.6389 48.7588 48.9112 49.1082 49.3070 49.3846 49.4949 49.5675 49.6615 50.0737 50.0925 50.2991 50.4760 50.5308 50.9235 51.2104 51.5947 52.3236 53.3290 53.6126 55.0944 55.5236 56.2731 68.5846 68.9899 69.3949 70.0453 70.4819 72.1613 74.4247 75.1780 77.2331 78.1839 78.9494 686.1834 691.5802 693.4682 694.6397 695.8466 698.9819 -1.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 O H H H H H O H O H H H O H O H O -0.977708 0.427464 0.409964 0.444247 0.434115 0.443157 -0.936340 0.445127 -0.968330 0.420734 0.445479 0.437011 -0.968546 0.419584 -0.949039 0.426702 -0.953617 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 O H H H H H O H O H H H O H O H O 8.9777 0.5725 0.5900 0.5558 0.5659 0.5568 8.9363 0.5549 8.9683 0.5793 0.5545 0.5630 8.9685 0.5804 8.9490 0.5733 8.9536 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 -0.9777 0.4275 0.4100 0.4442 0.4341 0.4432 -0.9363 0.4451 -0.9683 0.4207 0.4455 0.4370 -0.9685 0.4196 -0.9490 0.4267 -0.9536 1.5949 0.8488 0.8114 0.8354 0.8484 0.8351 1.5708 0.8347 1.5100 0.8517 0.7861 0.7926 1.5364 0.8424 1.5707 0.8171 1.5555 1.5949 0.8488 0.8114 0.8354 0.8484 0.8351 1.5708 0.8347 1.5100 0.8517 0.7861 0.7926 1.5364 0.8424 1.5707 0.8171 1.5555 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.7990 0.2570 0.2288 0.2505 0.7055 0.1474 0.5732 0.6151 0.5796 0.6587 0.7871 0.1752 0.7247 0.1286 0.7918 0.7455 0.7750 0 2 0 3 0 4 0 5 1 8 1 16 3 14 4 12 5 16 6 7 6 10 7 14 8 9 9 12 11 16 12 13 14 15 -0.006052843 -457.184327023130 0.48725 -0.36009 0.12716 -0.61388 0.03771 -0.57617 -1.97979 0.27904 -1.70075 1.80019 4.57573 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 O H H H H H O H O H H H O H O H O 1 2 2 2 2 2 1 2 1 2 2 2 1 2 1 2 1 95.9964 AuxInfo=1/0/N:9;15;13;17;7;1/CRV:;;;;;1.1/rA:17nO1HHHHHOHOHHHOHOHO/rB:;s1;;;;;s7;s2;s9;s7;;s5;s13;s4;s15;s6s12;/rC:.7581,.0711,-1.3682;1.451,.4845,1.4743;.8432,.0173,-2.3225;-.3718,.9373,-.8698;.2508,-1.1873,-.558;1.9392,.5699,-.5764;-2.8711,-.6083,-.2496;-2.2829,.1828,-.307;.7498,.1268,2.0513;.3865,-.5973,1.5152;-2.9149,-.9303,-1.1553;3.2292,.1376,.2061;-.1311,-1.8652,.0825;-1.0716,-1.6399,.0962;-1.1202,1.455,-.3951;-.8273,1.4569,.5234;2.6455,.8928,.0895; 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 415 RIJ-ON(X) (HFX calculated with O(N)) on functions 415 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge -1 Mult 1 NEL 60 Dim 112 ENuc 291.4795673897 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 2.834e-02 Time for diagonalization 0.005 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.012 sec Total time needed 0.018 sec -1 1 pbeh-3c DEFGRID2 loosescf smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 cpcm smd true smdsolvent "WATER" 95.9964 AuxInfo=1/0/N:9;15;13;17;7;1/CRV:;;;;;1.1/rA:17nO1HHHHHOHOHHHOHOHO/rB:;s1;;;;;s7;s2;s9;s7;;s5;s13;s4;s15;s6s12;/rC:.7581,.0711,-1.3682;1.451,.4845,1.4743;.8432,.0173,-2.3225;-.3718,.9373,-.8698;.2508,-1.1873,-.558;1.9392,.5699,-.5764;-2.8711,-.6083,-.2496;-2.2829,.1828,-.307;.7498,.1268,2.0513;.3865,-.5973,1.5152;-2.9149,-.9303,-1.1553;3.2292,.1376,.2061;-.1311,-1.8652,.0825;-1.0716,-1.6399,.0962;-1.1202,1.455,-.3951;-.8273,1.4569,.5234;2.6455,.8928,.0895; 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 1255 GEPOL Volume 686.9362 GEPOL Surface-area 563.9611 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.1s -457.22610138 291.47956739 -748.70566877 -1222.39943734 473.69376857 -0.12525112 -911.67182889 454.44572751 2.00611816 30.000051854530 30.000051854530 60.000103709060 -30.025031367760 -2.682840917753 -32.707872285513 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 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 -529.6309 -529.3875 -529.3378 -529.2663 -529.1984 -528.2838 -29.7505 -29.4854 -29.1539 -29.0659 -29.0059 -27.1743 -15.4311 -15.3094 -15.1497 -15.0880 -14.9836 -12.8707 -12.1688 -11.9546 -11.9254 -11.6472 -10.7639 -9.6224 -9.4543 -9.3868 -9.2979 -9.2607 -8.3164 -8.2238 3.4655 4.7380 5.5115 5.6534 6.2686 7.4843 8.9145 8.9595 9.5414 10.6503 11.0073 22.1551 23.3457 23.4956 23.8972 24.0855 24.8325 25.8122 26.2395 26.3773 26.6768 26.8556 27.3064 27.7879 28.2171 28.4622 29.1166 30.0923 30.5696 31.7115 32.2715 32.8095 33.4965 33.9858 34.1503 35.0843 36.1124 37.5454 39.2644 40.1662 46.2689 48.4733 48.6473 48.7653 48.9134 49.1118 49.3099 49.3926 49.5001 49.5666 49.6567 50.0773 50.0926 50.3087 50.4785 50.5332 50.9183 51.2012 51.6102 52.3333 53.3326 53.6053 55.1047 55.5344 56.2848 68.5981 69.0017 69.4049 70.0446 70.4789 72.1608 74.4238 75.1553 77.2348 78.2269 78.9332 686.1877 691.5859 693.4705 694.6547 695.8581 698.9807 -1.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 O H H H H H O H O H H H O H O H O -0.977836 0.427119 0.410084 0.444436 0.434165 0.443208 -0.935823 0.445027 -0.969045 0.420752 0.445381 0.436893 -0.968783 0.419836 -0.948710 0.426914 -0.953620 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 O H H H H H O H O H H H O H O H O 8.9778 0.5729 0.5899 0.5556 0.5658 0.5568 8.9358 0.5550 8.9690 0.5792 0.5546 0.5631 8.9688 0.5802 8.9487 0.5731 8.9536 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 -0.9778 0.4271 0.4101 0.4444 0.4342 0.4432 -0.9358 0.4450 -0.9690 0.4208 0.4454 0.4369 -0.9688 0.4198 -0.9487 0.4269 -0.9536 1.5947 0.8490 0.8113 0.8350 0.8484 0.8350 1.5717 0.8348 1.5084 0.8520 0.7861 0.7927 1.5366 0.8424 1.5711 0.8163 1.5553 1.5947 0.8490 0.8113 0.8350 0.8484 0.8350 1.5717 0.8348 1.5084 0.8520 0.7861 0.7927 1.5366 0.8424 1.5711 0.8163 1.5553 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.7989 0.2573 0.2287 0.2502 0.7063 0.1468 0.5726 0.6152 0.5799 0.6586 0.7872 0.1753 0.7239 0.1295 0.7919 0.7445 0.7757 0 2 0 3 0 4 0 5 1 8 1 16 3 14 4 12 5 16 6 7 6 10 7 14 8 9 9 12 11 16 12 13 14 15 -0.006048368 -457.184345917792 0.48275 -0.36451 0.11824 -0.58887 0.03586 -0.55301 -1.98267 0.27535 -1.70732 1.79854 4.57153 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 O H H H H H O H O H H H O H O H O 1 2 2 2 2 2 1 2 1 2 2 2 1 2 1 2 1 95.9964 AuxInfo=1/0/N:9;15;13;17;7;1/CRV:;;;;;1.1/rA:17nO1HHHHHOHOHHHOHOHO/rB:;s1;;;;;s7;s2;s9;s7;;s5;s13;s4;s15;s6s12;/rC:.7581,.0711,-1.3682;1.451,.4845,1.4743;.8432,.0173,-2.3225;-.3718,.9373,-.8698;.2508,-1.1873,-.558;1.9392,.5699,-.5764;-2.8711,-.6083,-.2496;-2.2829,.1828,-.307;.7498,.1268,2.0513;.3865,-.5973,1.5152;-2.9149,-.9303,-1.1553;3.2292,.1376,.2061;-.1311,-1.8652,.0825;-1.0716,-1.6399,.0962;-1.1202,1.455,-.3951;-.8273,1.4569,.5234;2.6455,.8928,.0895; 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 415 RIJ-ON(X) (HFX calculated with O(N)) on functions 415 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge -1 Mult 1 NEL 60 Dim 112 ENuc 291.4795673897 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 2.834e-02 Time for diagonalization 0.004 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.008 sec Total time needed 0.013 sec -1 1 pbeh-3c DEFGRID2 loosescf smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 cpcm smd true smdsolvent "WATER" 95.9964 AuxInfo=1/0/N:9;15;13;17;7;1/CRV:;;;;;1.1/rA:17nO1HHHHHOHOHHHOHOHO/rB:;s1;;;;;s7;s2;s9;s7;;s5;s13;s4;s15;s6s12;/rC:.7581,.0711,-1.3682;1.451,.4845,1.4743;.8432,.0173,-2.3225;-.3718,.9373,-.8698;.2508,-1.1873,-.558;1.9392,.5699,-.5764;-2.8711,-.6083,-.2496;-2.2829,.1828,-.307;.7498,.1268,2.0513;.3865,-.5973,1.5152;-2.9149,-.9303,-1.1553;3.2292,.1376,.2061;-.1311,-1.8652,.0825;-1.0716,-1.6399,.0962;-1.1202,1.455,-.3951;-.8273,1.4569,.5234;2.6455,.8928,.0895; 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 1255 GEPOL Volume 686.9362 GEPOL Surface-area 563.9611 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.1s -457.22612502 291.47956739 -748.70569241 -1222.40077994 473.69508753 -0.12525263 -911.67336701 454.44724199 2.00611486 30.000051853079 30.000051853079 60.000103706157 -30.025074897277 -2.682842632143 -32.707917529420 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 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 -529.6380 -529.3941 -529.3427 -529.2687 -529.1932 -528.2813 -29.7530 -29.4865 -29.1563 -29.0657 -29.0060 -27.1737 -15.4334 -15.3100 -15.1505 -15.0890 -14.9834 -12.8713 -12.1705 -11.9556 -11.9255 -11.6484 -10.7642 -9.6249 -9.4560 -9.3891 -9.2982 -9.2596 -8.3157 -8.2235 3.4651 4.7374 5.5113 5.6535 6.2682 7.4838 8.9129 8.9590 9.5414 10.6506 11.0067 22.1545 23.3457 23.4952 23.8969 24.0845 24.8320 25.8104 26.2387 26.3769 26.6765 26.8550 27.3054 27.7872 28.2160 28.4614 29.1163 30.0914 30.5690 31.7109 32.2714 32.8094 33.4958 33.9845 34.1498 35.0837 36.1123 37.5447 39.2645 40.1657 46.2682 48.4720 48.6468 48.7638 48.9128 49.1113 49.3077 49.3906 49.4995 49.5660 49.6577 50.0765 50.0903 50.3084 50.4779 50.5334 50.9187 51.2013 51.6095 52.3336 53.3326 53.6045 55.1034 55.5337 56.2850 68.5976 68.9998 69.4032 70.0449 70.4788 72.1611 74.4234 75.1526 77.2359 78.2262 78.9322 686.1863 691.5811 693.4673 694.6565 695.8538 698.9810 -1.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 O H H H H H O H O H H H O H O H O -0.977782 0.427128 0.410078 0.444449 0.434143 0.443220 -0.935890 0.445046 -0.969133 0.420776 0.445442 0.436898 -0.968707 0.419825 -0.948795 0.426961 -0.953659 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 O H H H H H O H O H H H O H O H O 8.9778 0.5729 0.5899 0.5556 0.5659 0.5568 8.9359 0.5550 8.9691 0.5792 0.5546 0.5631 8.9687 0.5802 8.9488 0.5730 8.9537 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 -0.9778 0.4271 0.4101 0.4444 0.4341 0.4432 -0.9359 0.4450 -0.9691 0.4208 0.4454 0.4369 -0.9687 0.4198 -0.9488 0.4270 -0.9537 1.5948 0.8490 0.8113 0.8350 0.8484 0.8350 1.5717 0.8348 1.5083 0.8520 0.7861 0.7927 1.5367 0.8424 1.5710 0.8162 1.5553 1.5948 0.8490 0.8113 0.8350 0.8484 0.8350 1.5717 0.8348 1.5083 0.8520 0.7861 0.7927 1.5367 0.8424 1.5710 0.8162 1.5553 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.7989 0.2574 0.2287 0.2502 0.7063 0.1468 0.5725 0.6152 0.5799 0.6585 0.7872 0.1753 0.7239 0.1296 0.7919 0.7445 0.7758 0 2 0 3 0 4 0 5 1 8 1 16 3 14 4 12 5 16 6 7 6 10 7 14 8 9 9 12 11 16 12 13 14 15 -0.006048368 -457.184369558541 0.48275 -0.36453 0.11822 -0.58887 0.03545 -0.55342 -1.98267 0.27513 -1.70755 1.79888 4.57238