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:.5997,.4952,-.5486;.3089,1.0164,.9369;.9113,1.2677,-1.0301;-.9531,.3557,-.9302;.8139,-.7694,-1.6509;2.8274,-1.455,.0427;-2.4466,.1178,1.6549;-1.594,.5336,1.8773;.1042,1.2846,1.8846;.6233,.6755,2.4169;-2.4078,.0791,.6838;1.9906,-.1736,.1265;.8958,-1.5186,-2.294;.0107,-1.8949,-2.3151;-1.9319,.2467,-1.1331;-2.2501,1.1448,-1.2661;2.7832,-.6215,.5166; 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 277.6700008937 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 2.941e-02 Time for diagonalization 0.005 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.007 sec Total time needed 0.013 sec -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:.5997,.4952,-.5486;.3089,1.0164,.9369;.9113,1.2677,-1.0301;-.9531,.3557,-.9302;.8139,-.7694,-1.6509;2.8274,-1.455,.0427;-2.4466,.1178,1.6549;-1.594,.5336,1.8773;.1042,1.2846,1.8846;.6233,.6755,2.4169;-2.4078,.0791,.6838;1.9906,-.1736,.1265;.8958,-1.5186,-2.294;.0107,-1.8949,-2.3151;-1.9319,.2467,-1.1331;-2.2501,1.1448,-1.2661;2.7832,-.6215,.5166; 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 1267 GEPOL Volume 697.1631 GEPOL Surface-area 589.2659 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.2s -457.22097314 277.67000089 -734.89097403 -1194.44649295 459.55551892 -0.12987497 -911.70662505 454.48565192 2.00601850 29.999971281272 29.999971281272 59.999942562545 -30.033804231477 -2.679261924300 -32.713066155777 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 -529.4895 -529.4688 -529.2301 -529.1915 -529.0859 -528.5415 -29.6310 -29.3594 -29.2791 -29.1513 -28.9755 -27.3268 -15.3840 -15.3558 -15.1383 -14.9972 -14.8867 -12.6555 -12.0786 -11.9798 -11.7795 -11.5727 -11.1363 -9.5049 -9.4257 -9.3580 -9.3421 -9.2613 -8.4026 -8.3832 3.4667 4.8841 4.9511 5.7335 5.8296 6.9713 8.6900 9.0974 9.8739 10.3736 10.4801 22.9916 23.1920 23.5411 23.8745 24.3301 24.9550 25.9541 26.2459 26.3840 26.6269 26.9705 27.1219 27.4335 27.9409 28.1514 29.3911 29.6928 30.2198 30.9027 31.5709 32.2678 33.1129 33.6942 34.0252 34.4890 35.2711 37.5628 37.7360 40.0908 46.6971 48.4258 48.5303 48.8283 48.8793 49.0287 49.2691 49.3500 49.4515 49.5879 49.6963 49.8614 49.9793 50.1981 50.3673 50.4307 50.4655 50.5234 51.4955 51.5327 53.1212 54.1265 54.9703 55.0640 58.4568 69.3886 69.5255 69.9143 70.1176 70.6302 71.5693 75.0809 75.3790 76.7098 77.5533 77.7979 686.3774 692.3601 693.4277 694.4738 695.0646 698.0853 -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 -0.954089 0.445764 0.414794 0.444830 0.436419 0.432609 -0.990586 0.426421 -0.943807 0.442059 0.424956 0.436552 -0.973470 0.434151 -0.943830 0.442354 -0.975126 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 8.9541 0.5542 0.5852 0.5552 0.5636 0.5674 8.9906 0.5736 8.9438 0.5579 0.5750 0.5634 8.9735 0.5658 8.9438 0.5576 8.9751 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 -0.9541 0.4458 0.4148 0.4448 0.4364 0.4326 -0.9906 0.4264 -0.9438 0.4421 0.4250 0.4366 -0.9735 0.4342 -0.9438 0.4424 -0.9751 1.6624 0.8370 0.8048 0.8387 0.8488 0.8000 1.4703 0.8480 1.5719 0.7895 0.8480 0.8484 1.4843 0.7973 1.5708 0.7885 1.4808 1.6624 0.8370 0.8048 0.8387 0.8488 0.8000 1.4703 0.8480 1.5719 0.7895 0.8480 0.8484 1.4843 0.7973 1.5708 0.7885 1.4808 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.2163 0.7971 0.2142 0.1830 0.1840 0.6083 0.6087 0.6536 0.7971 0.7139 0.7191 0.1385 0.7870 0.1341 0.6533 0.7977 0.7880 0 1 0 2 0 3 0 4 0 11 1 8 3 14 4 12 5 16 6 7 6 10 7 8 8 9 10 14 11 16 12 13 14 15 -0.005430865 -457.182646489490 0.22914 -0.15954 0.06960 0.64873 -0.05272 0.59602 -1.05511 0.11866 -0.93645 1.11221 2.82701 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:.5992,.4899,-.5473;.3048,1.0106,.9379;.9093,1.2644,-1.0269;-.9541,.3541,-.9261;.8112,-.756,-1.6664;2.8255,-1.4569,.0478;-2.4479,.124,1.657;-1.5935,.5365,1.8785;.107,1.2831,1.8859;.6249,.6716,2.4171;-2.4099,.0855,.6857;1.9859,-.1771,.1323;.8985,-1.5197,-2.2912;.0147,-1.895,-2.3147;-1.9325,.2438,-1.13;-2.2488,1.1401,-1.2758;2.7912,-.6149,.5083; 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 277.6939291167 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 2.923e-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 0.006 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:.5992,.4899,-.5473;.3048,1.0106,.9379;.9093,1.2644,-1.0269;-.9541,.3541,-.9261;.8112,-.756,-1.6664;2.8255,-1.4569,.0478;-2.4479,.124,1.657;-1.5935,.5365,1.8785;.107,1.2831,1.8859;.6249,.6716,2.4171;-2.4099,.0855,.6857;1.9859,-.1771,.1323;.8985,-1.5197,-2.2912;.0147,-1.895,-2.3147;-1.9325,.2438,-1.13;-2.2488,1.1401,-1.2758;2.7912,-.6149,.5083; 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 1266 GEPOL Volume 696.8848 GEPOL Surface-area 588.8635 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.1s -457.22103335 277.69392912 -734.91496247 -1194.48987138 459.57490891 -0.12997953 -911.71048967 454.48945632 2.00601021 29.999968139541 29.999968139541 59.999936279082 -30.034275222042 -2.679358755872 -32.713633977915 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 -529.4882 -529.4763 -529.2132 -529.1932 -529.0882 -528.5467 -29.6342 -29.3624 -29.2796 -29.1507 -28.9762 -27.3315 -15.3879 -15.3604 -15.1358 -14.9996 -14.8860 -12.6596 -12.0787 -11.9819 -11.7789 -11.5730 -11.1375 -9.5051 -9.4262 -9.3610 -9.3364 -9.2625 -8.4033 -8.3871 3.4706 4.8854 4.9575 5.7395 5.8277 6.9698 8.6955 9.1024 9.8643 10.3993 10.4893 22.9849 23.1854 23.5432 23.8747 24.3213 24.9716 25.9550 26.2626 26.3936 26.6305 26.9714 27.1148 27.4139 27.9434 28.1550 29.3820 29.6877 30.2232 30.9137 31.5741 32.2613 33.0920 33.7108 34.0283 34.5138 35.2594 37.5766 37.8259 40.0874 46.7069 48.4395 48.5239 48.8319 48.8803 49.0307 49.2681 49.3461 49.4466 49.5908 49.6972 49.8719 49.9795 50.1921 50.3658 50.4293 50.4665 50.5316 51.4953 51.5385 53.1042 54.1464 54.9434 55.0605 58.4147 69.4084 69.5143 69.9138 70.1274 70.6636 71.5885 75.0809 75.4470 76.7387 77.5520 77.8299 686.3843 692.4063 693.3801 694.4951 695.1044 698.0988 -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 -0.953945 0.446027 0.414958 0.445017 0.436318 0.432387 -0.990669 0.426393 -0.943877 0.442123 0.425068 0.436549 -0.973573 0.434082 -0.943795 0.442399 -0.975462 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 8.9539 0.5540 0.5850 0.5550 0.5637 0.5676 8.9907 0.5736 8.9439 0.5579 0.5749 0.5635 8.9736 0.5659 8.9438 0.5576 8.9755 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 -0.9539 0.4460 0.4150 0.4450 0.4363 0.4324 -0.9907 0.4264 -0.9439 0.4421 0.4251 0.4365 -0.9736 0.4341 -0.9438 0.4424 -0.9755 1.6627 0.8368 0.8047 0.8384 0.8489 0.8002 1.4702 0.8480 1.5719 0.7895 0.8479 0.8485 1.4841 0.7973 1.5709 0.7884 1.4804 1.6627 0.8368 0.8047 0.8384 0.8489 0.8002 1.4702 0.8480 1.5719 0.7895 0.8479 0.8485 1.4841 0.7973 1.5709 0.7884 1.4804 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.2157 0.7970 0.2141 0.1839 0.1844 0.6083 0.6086 0.6533 0.7972 0.7140 0.7189 0.1384 0.7870 0.1343 0.6529 0.7977 0.7880 0 1 0 2 0 3 0 4 0 11 1 8 3 14 4 12 5 16 6 7 6 10 7 8 8 9 10 14 11 16 12 13 14 15 -0.005431836 -457.182685021045 0.20281 -0.16167 0.04113 0.64378 -0.04977 0.59402 -1.06060 0.11967 -0.94093 1.11351 2.83031 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:.5961,.4849,-.5456;.3052,1.003,.9409;.9035,1.2614,-1.0243;-.9565,.3471,-.9223;.8133,-.7596,-1.6587;2.8284,-1.4579,.0568;-2.4512,.1364,1.6607;-1.5937,.5425,1.8817;.1109,1.2795,1.8884;.6272,.6663,2.4197;-2.4131,.0971,.6892;1.9863,-.1787,.122;.8957,-1.4987,-2.3117;.0239,-1.899,-2.3141;-1.9353,.2379,-1.1248;-2.2461,1.132,-1.2925;2.7907,-.61,.5069; 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 277.7233754850 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 2.929e-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 0.006 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:.5961,.4849,-.5456;.3052,1.003,.9409;.9035,1.2614,-1.0243;-.9565,.3471,-.9223;.8133,-.7596,-1.6587;2.8284,-1.4579,.0568;-2.4512,.1364,1.6607;-1.5937,.5425,1.8817;.1109,1.2795,1.8884;.6272,.6663,2.4197;-2.4131,.0971,.6892;1.9863,-.1787,.122;.8957,-1.4987,-2.3117;.0239,-1.899,-2.3141;-1.9353,.2379,-1.1248;-2.2461,1.132,-1.2925;2.7907,-.61,.5069; 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 1267 GEPOL Volume 697.0557 GEPOL Surface-area 589.0978 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.1s -457.22109156 277.72337549 -734.94446704 -1194.54953069 459.60506365 -0.13016455 -911.71620969 454.49511814 2.00599781 29.999970159378 29.999970159378 59.999940318755 -30.035102981809 -2.679518191886 -32.714621173695 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 -529.4875 -529.4769 -529.2008 -529.1917 -529.0857 -528.5503 -29.6352 -29.3630 -29.2822 -29.1520 -28.9738 -27.3361 -15.3910 -15.3622 -15.1427 -15.0004 -14.8823 -12.6654 -12.0851 -11.9798 -11.7763 -11.5671 -11.1375 -9.5081 -9.4288 -9.3573 -9.3328 -9.2607 -8.4084 -8.3858 3.4781 4.8860 4.9642 5.7403 5.8251 6.9705 8.7051 9.1144 9.9418 10.3856 10.4971 22.9713 23.1790 23.5530 23.8728 24.3285 24.9614 25.9571 26.2542 26.3897 26.6284 26.9772 27.1247 27.4255 27.9649 28.1594 29.3519 29.7083 30.2334 30.8935 31.5606 32.2472 33.0930 33.7331 34.0285 34.5165 35.2916 37.5961 37.8090 40.0935 46.7216 48.4326 48.5368 48.8291 48.8862 49.0339 49.2646 49.3516 49.4426 49.5941 49.6999 49.8462 49.9964 50.1886 50.3570 50.4307 50.4740 50.5277 51.4905 51.5484 53.1271 54.1199 54.9854 55.0607 58.4372 69.4400 69.5791 69.9550 70.1279 70.6919 71.5657 75.0951 75.5161 76.8265 77.5843 77.8794 686.3947 692.3712 693.5375 694.5193 695.0936 698.1400 -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 -0.953895 0.446023 0.415106 0.445196 0.436753 0.432465 -0.990982 0.426321 -0.943918 0.442014 0.425172 0.436985 -0.974221 0.433958 -0.943770 0.442452 -0.975658 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 8.9539 0.5540 0.5849 0.5548 0.5632 0.5675 8.9910 0.5737 8.9439 0.5580 0.5748 0.5630 8.9742 0.5660 8.9438 0.5575 8.9757 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 -0.9539 0.4460 0.4151 0.4452 0.4368 0.4325 -0.9910 0.4263 -0.9439 0.4420 0.4252 0.4370 -0.9742 0.4340 -0.9438 0.4425 -0.9757 1.6625 0.8367 0.8046 0.8382 0.8487 0.7999 1.4699 0.8480 1.5718 0.7896 0.8479 0.8479 1.4833 0.7974 1.5712 0.7883 1.4802 1.6625 0.8367 0.8046 0.8382 0.8487 0.7999 1.4699 0.8480 1.5718 0.7896 0.8479 0.8479 1.4833 0.7974 1.5712 0.7883 1.4802 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.2157 0.7968 0.2140 0.1839 0.1845 0.6083 0.6083 0.6526 0.7974 0.7141 0.7185 0.1384 0.7871 0.1347 0.6522 0.7978 0.7881 0 1 0 2 0 3 0 4 0 11 1 8 3 14 4 12 5 16 6 7 6 10 7 8 8 9 10 14 11 16 12 13 14 15 -0.005431791 -457.182716546247 0.22311 -0.16134 0.06177 0.58750 -0.04676 0.54073 -1.03937 0.11901 -0.92037 1.06924 2.71780 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:.5934,.4814,-.5438;.3108,.999,.9443;.8981,1.2603,-1.0201;-.9586,.3398,-.9208;.8118,-.7523,-1.6669;2.8307,-1.4576,.0598;-2.4548,.1472,1.6632;-1.5952,.5483,1.8851;.113,1.275,1.8911;.6288,.6625,2.4234;-2.4151,.106,.6917;1.9885,-.1776,.1153;.8985,-1.4945,-2.3162;.0293,-1.9009,-2.3173;-1.9379,.2319,-1.1219;-2.2449,1.125,-1.3032;2.7889,-.6095,.5083; 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 277.7004756999 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 2.921e-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:.5934,.4814,-.5438;.3108,.999,.9443;.8981,1.2603,-1.0201;-.9586,.3398,-.9208;.8118,-.7523,-1.6669;2.8307,-1.4576,.0598;-2.4548,.1472,1.6632;-1.5952,.5483,1.8851;.113,1.275,1.8911;.6288,.6625,2.4234;-2.4151,.106,.6917;1.9885,-.1776,.1153;.8985,-1.4945,-2.3162;.0293,-1.9009,-2.3173;-1.9379,.2319,-1.1219;-2.2449,1.125,-1.3032;2.7889,-.6095,.5083; 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 1263 GEPOL Volume 697.0803 GEPOL Surface-area 588.9565 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.1s -457.22111787 277.70047570 -734.92159357 -1194.51282026 459.59122668 -0.13028216 -911.71559742 454.49447955 2.00599928 29.999970177364 29.999970177364 59.999940354728 -30.035079898296 -2.679552741654 -32.714632639949 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 -529.4895 -529.4759 -529.2015 -529.1851 -529.0813 -528.5545 -29.6345 -29.3629 -29.2788 -29.1488 -28.9709 -27.3405 -15.3902 -15.3642 -15.1431 -14.9998 -14.8801 -12.6645 -12.0875 -11.9810 -11.7710 -11.5638 -11.1374 -9.5071 -9.4287 -9.3553 -9.3301 -9.2579 -8.4102 -8.3901 3.4804 4.8852 4.9682 5.7368 5.8254 6.9715 8.7020 9.1223 9.9425 10.3959 10.4907 22.9570 23.1782 23.5645 23.8785 24.3283 24.9673 25.9481 26.2460 26.3883 26.6258 26.9735 27.1166 27.4344 27.9663 28.1605 29.3381 29.7256 30.2399 30.8936 31.5457 32.2297 33.0864 33.7325 34.0248 34.5102 35.2715 37.6111 37.8660 40.0875 46.7261 48.4417 48.5407 48.8342 48.8868 49.0371 49.2640 49.3485 49.4423 49.5926 49.7027 49.8466 50.0015 50.1973 50.3626 50.4332 50.4778 50.5365 51.4827 51.5443 53.1426 54.1080 54.9769 55.0621 58.4036 69.4618 69.5874 69.9485 70.1298 70.6712 71.6050 75.1131 75.5259 76.8071 77.6159 77.8687 686.3979 692.3876 693.5304 694.5166 695.1074 698.1494 -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 -0.953856 0.445962 0.415253 0.445268 0.436873 0.432389 -0.991235 0.426338 -0.943814 0.441976 0.425174 0.436964 -0.974357 0.433951 -0.943704 0.442495 -0.975678 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 8.9539 0.5540 0.5847 0.5547 0.5631 0.5676 8.9912 0.5737 8.9438 0.5580 0.5748 0.5630 8.9744 0.5660 8.9437 0.5575 8.9757 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 -0.9539 0.4460 0.4153 0.4453 0.4369 0.4324 -0.9912 0.4263 -0.9438 0.4420 0.4252 0.4370 -0.9744 0.4340 -0.9437 0.4425 -0.9757 1.6627 0.8367 0.8044 0.8381 0.8486 0.7999 1.4696 0.8480 1.5719 0.7897 0.8480 0.8479 1.4830 0.7974 1.5713 0.7883 1.4801 1.6627 0.8367 0.8044 0.8381 0.8486 0.7999 1.4696 0.8480 1.5719 0.7897 0.8480 0.8479 1.4830 0.7974 1.5713 0.7883 1.4801 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.2157 0.7967 0.2139 0.1839 0.1847 0.6084 0.6083 0.6524 0.7975 0.7141 0.7183 0.1385 0.7871 0.1349 0.6520 0.7978 0.7881 0 1 0 2 0 3 0 4 0 11 1 8 3 14 4 12 5 16 6 7 6 10 7 8 8 9 10 14 11 16 12 13 14 15 -0.005429288 -457.182734206275 0.23699 -0.16139 0.07559 0.58373 -0.04585 0.53788 -1.05557 0.11830 -0.93727 1.08328 2.75349 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:.5934,.4814,-.5438;.3108,.999,.9443;.8981,1.2603,-1.0201;-.9586,.3398,-.9208;.8118,-.7523,-1.6669;2.8307,-1.4576,.0598;-2.4548,.1472,1.6632;-1.5952,.5483,1.8851;.113,1.275,1.8911;.6288,.6625,2.4234;-2.4151,.106,.6917;1.9885,-.1776,.1153;.8985,-1.4945,-2.3162;.0293,-1.9009,-2.3173;-1.9379,.2319,-1.1219;-2.2449,1.125,-1.3032;2.7889,-.6095,.5083; 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 277.7004756999 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 2.921e-02 Time for diagonalization 0.004 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.016 sec Total time needed 0.021 sec -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:.5934,.4814,-.5438;.3108,.999,.9443;.8981,1.2603,-1.0201;-.9586,.3398,-.9208;.8118,-.7523,-1.6669;2.8307,-1.4576,.0598;-2.4548,.1472,1.6632;-1.5952,.5483,1.8851;.113,1.275,1.8911;.6288,.6625,2.4234;-2.4151,.106,.6917;1.9885,-.1776,.1153;.8985,-1.4945,-2.3162;.0293,-1.9009,-2.3173;-1.9379,.2319,-1.1219;-2.2449,1.125,-1.3032;2.7889,-.6095,.5083; 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 1263 GEPOL Volume 697.0803 GEPOL Surface-area 588.9565 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.1s -457.22112544 277.70047570 -734.92160114 -1194.51327689 459.59167575 -0.13028266 -911.71612708 454.49500164 2.00599814 29.999970176258 29.999970176258 59.999940352516 -30.035094348871 -2.679553145803 -32.714647494674 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 -529.4910 -529.4749 -529.2036 -529.1866 -529.0827 -528.5543 -29.6348 -29.3632 -29.2794 -29.1494 -28.9714 -27.3406 -15.3909 -15.3641 -15.1434 -15.0003 -14.8806 -12.6648 -12.0879 -11.9814 -11.7714 -11.5643 -11.1377 -9.5076 -9.4290 -9.3560 -9.3306 -9.2582 -8.4104 -8.3901 3.4802 4.8851 4.9681 5.7367 5.8253 6.9715 8.7017 9.1221 9.9419 10.3956 10.4905 22.9566 23.1782 23.5645 23.8782 24.3279 24.9670 25.9478 26.2453 26.3879 26.6254 26.9729 27.1161 27.4342 27.9659 28.1601 29.3378 29.7254 30.2397 30.8934 31.5455 32.2296 33.0862 33.7319 34.0248 34.5100 35.2711 37.6109 37.8658 40.0873 46.7258 48.4413 48.5404 48.8338 48.8865 49.0367 49.2635 49.3484 49.4418 49.5923 49.7024 49.8463 50.0009 50.1969 50.3623 50.4329 50.4775 50.5361 51.4825 51.5441 53.1424 54.1077 54.9766 55.0618 58.4032 69.4614 69.5873 69.9482 70.1297 70.6706 71.6047 75.1126 75.5255 76.8067 77.6153 77.8686 686.3974 692.3864 693.5289 694.5161 695.1066 698.1491 -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 -0.953851 0.445957 0.415255 0.445286 0.436870 0.432410 -0.991247 0.426351 -0.943792 0.441969 0.425171 0.436954 -0.974383 0.433964 -0.943715 0.442505 -0.975702 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 8.9539 0.5540 0.5847 0.5547 0.5631 0.5676 8.9912 0.5736 8.9438 0.5580 0.5748 0.5630 8.9744 0.5660 8.9437 0.5575 8.9757 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 -0.9539 0.4460 0.4153 0.4453 0.4369 0.4324 -0.9912 0.4264 -0.9438 0.4420 0.4252 0.4370 -0.9744 0.4340 -0.9437 0.4425 -0.9757 1.6627 0.8367 0.8044 0.8381 0.8486 0.7999 1.4696 0.8480 1.5719 0.7897 0.8480 0.8479 1.4830 0.7974 1.5713 0.7883 1.4800 1.6627 0.8367 0.8044 0.8381 0.8486 0.7999 1.4696 0.8480 1.5719 0.7897 0.8480 0.8479 1.4830 0.7974 1.5713 0.7883 1.4800 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.2157 0.7967 0.2139 0.1840 0.1847 0.6084 0.6083 0.6523 0.7975 0.7141 0.7182 0.1384 0.7871 0.1349 0.6520 0.7978 0.7881 0 1 0 2 0 3 0 4 0 11 1 8 3 14 4 12 5 16 6 7 6 10 7 8 8 9 10 14 11 16 12 13 14 15 -0.005429288 -457.182741772895 0.23699 -0.16153 0.07546 0.58373 -0.04588 0.53785 -1.05557 0.11841 -0.93716 1.08316 2.75318