Orca 5.0.3 RELEASE 1 2 8s4p1d 4s 4s2p1d 2s 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 O H H H O H O H H H O H O H H O H H O H H 1 2 2 2 1 2 1 2 2 2 1 2 1 2 2 1 2 2 1 2 2 111.99579999999999 AuxInfo=1/0/N:1;11;5;7;13;16;19/rA:21nOHHHOHOHHHOHOHHOHHOHH/rB:s1;s1;;;s5;;s7;s5;s7;s4;s11;;s13;s13;;s16;s16;;s19;s19;/rC:-1.0081,1.5907,-.9677;-.4054,1.562,-.1817;-1.2676,2.5113,-1.0707;2.9337,-.5071,-.0261;-.4848,-1.9273,-.1449;-.0317,-1.3589,.4906;-2.7638,-.4451,-.6276;-3.0006,-.7134,-1.521;-1.3478,-1.4797,-.2799;-2.2179,.362,-.755;2.7175,.2892,-.5225;2.0679,-.014,-1.1946;.7052,-.4917,-2.2297;.1733,.3071,-2.1023;.309,-1.1175,-1.5903;.3729,-.3729,3.1514;-.4141,-.0857,3.631;.1407,-1.2411,2.808;.7517,1.4474,1.0378;1.5014,1.0643,.5357;.5586,.7931,1.7351; Method DFT(GTOs) Exchange PBE PBE kappa parameter XKappa 1.024500 XMuePBE 0.123457 Correlation PBE PBE beta parameter CBetaPBE 0.030000 LDAOpt PW91-LDA PostSCFGGA off Hybrid DFT is turned on ScalHFX 0.420000 ScalDFX 0.580000 ScalDFC 1.000000 ScalLDAC 1.000000 Perturbative correction 0.000000 Density functional embedding theory OFF RI-approximation to the Coulomb term is turned on functions 497 RIJ-ON(X) (HFX calculated with O(N)) on functions 497 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 70 Dim 133 ENuc 383.6148609544 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 3.330e-02 Time for diagonalization 0.005 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.005 sec Total time needed 0.011 sec 0 1 pbeh-3c DEFGRID2 loosescf smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 cpcm smd true smdsolvent "WATER" 111.99579999999999 AuxInfo=1/0/N:1;11;5;7;13;16;19/rA:21nOHHHOHOHHHOHOHHOHHOHH/rB:s1;s1;;;s5;;s7;s5;s7;s4;s11;;s13;s13;;s16;s16;;s19;s19;/rC:-1.0081,1.5907,-.9677;-.4054,1.562,-.1817;-1.2676,2.5113,-1.0707;2.9337,-.5071,-.0261;-.4848,-1.9273,-.1449;-.0317,-1.3589,.4906;-2.7638,-.4451,-.6276;-3.0006,-.7134,-1.521;-1.3478,-1.4797,-.2799;-2.2179,.362,-.755;2.7175,.2892,-.5225;2.0679,-.014,-1.1946;.7052,-.4917,-2.2297;.1733,.3071,-2.1023;.309,-1.1175,-1.5903;.3729,-.3729,3.1514;-.4141,-.0857,3.631;.1407,-1.2411,2.808;.7517,1.4474,1.0378;1.5014,1.0643,.5357;.5586,.7931,1.7351; 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 1558 GEPOL Volume 832.2390 GEPOL Surface-area 691.1936 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.2s -534.00179091 383.61486095 -917.61665186 -1499.57331541 581.95666355 -0.07402521 -1064.66190660 530.66011569 2.00629720 35.000052450820 35.000052450820 70.000104901640 -35.075166449567 -3.121818811380 -38.196985260947 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -530.4725 -530.1453 -530.0587 -530.0445 -530.0254 -529.9915 -529.8105 -30.4719 -30.3697 -30.1337 -30.0708 -29.7913 -29.6789 -29.4284 -16.1455 -16.1019 -15.8811 -15.7539 -15.7152 -15.6399 -15.5616 -13.2301 -12.7447 -12.4878 -12.4037 -12.2003 -11.9800 -11.5231 -10.2697 -10.0931 -9.9922 -9.9702 -9.8891 -9.8321 -9.7712 2.5379 3.8447 4.5405 4.9679 5.5611 6.0702 6.5774 7.1655 8.1972 8.5010 8.9031 9.1132 9.6128 9.8540 22.3805 22.5517 22.9044 23.6333 23.9011 24.3371 24.5014 25.1007 25.6315 25.7254 26.0466 26.4269 26.7896 27.1357 27.4160 27.6075 28.1987 28.6087 28.8099 29.4352 29.5246 30.6181 31.1147 31.4057 32.0456 32.3108 32.5408 32.8144 33.4566 34.0401 35.0932 36.8557 37.2835 38.4241 39.5694 45.6302 47.8402 47.9951 48.1220 48.2341 48.3278 48.3728 48.5278 48.6212 48.7000 48.8183 48.8221 48.8879 48.9280 49.0435 49.2564 49.2710 49.4225 49.4720 49.7143 50.4596 51.1286 52.2724 53.5474 54.3719 54.4146 54.6706 55.5634 65.1582 67.2496 68.4008 68.5702 68.7186 69.8489 70.8870 72.8420 73.6808 74.1283 74.3764 74.5336 75.0698 75.8035 686.0706 688.9986 691.1276 691.6667 694.4299 695.5764 696.7322 -0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 O H H H O H O H H H O H O H H O H H O H H -0.909957 0.466893 0.464630 0.457126 -0.916675 0.449184 -0.915842 0.457295 0.451622 0.461208 -0.912761 0.453914 -0.923753 0.446592 0.447603 -0.873388 0.470341 0.470911 -0.949291 0.449732 0.454614 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 O H H H O H O H H H O H O H H O H H O H H 8.9100 0.5331 0.5354 0.5429 8.9167 0.5508 8.9158 0.5427 0.5484 0.5388 8.9128 0.5461 8.9238 0.5534 0.5524 8.8734 0.5297 0.5291 8.9493 0.5503 0.5454 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 -0.9100 0.4669 0.4646 0.4571 -0.9167 0.4492 -0.9158 0.4573 0.4516 0.4612 -0.9128 0.4539 -0.9238 0.4466 0.4476 -0.8734 0.4703 0.4709 -0.9493 0.4497 0.4546 1.6603 0.8087 0.7693 0.7755 1.6183 0.7948 1.6249 0.7750 0.8242 0.8126 1.6258 0.8218 1.6180 0.8137 0.8260 1.6719 0.7634 0.7654 1.5922 0.8248 0.8171 1.6603 0.8087 0.7693 0.7755 1.6183 0.7948 1.6249 0.7750 0.8242 0.8126 1.6258 0.8218 1.6180 0.8137 0.8260 1.6719 0.7634 0.7654 1.5922 0.8248 0.8171 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.6301 0.7669 0.1456 0.1745 0.7763 0.7645 0.6720 0.1419 0.7767 0.1536 0.6644 0.6644 0.1529 0.1570 0.7322 0.6848 0.7648 0.7589 0.1262 0.6719 0.6895 0 1 0 2 0 9 1 18 3 10 4 5 4 8 4 14 6 7 6 8 6 9 10 11 10 19 11 12 12 13 12 14 15 16 15 17 15 20 18 19 18 20 -0.007351426 -533.955298217827 -1.31641 -0.08890 -1.40530 -0.08191 -0.02273 -0.10464 0.90334 0.31501 1.21836 1.86285 4.73499 Orca 5.0.3 RELEASE 1 2 8s4p1d 4s 4s2p1d 2s 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 O H H H O H O H H H O H O H H O H H O H H 1 2 2 2 1 2 1 2 2 2 1 2 1 2 2 1 2 2 1 2 2 111.99579999999999 AuxInfo=1/0/N:1;11;5;7;13;16;19/rA:21nOHHHOHOHHHOHOHHOHHOHH/rB:s1;s1;;;s5;;s7;s5;s7;s4;s11;;s13;s13;;s16;s16;;s19;s19;/rC:-1.0086,1.5898,-.9668;-.4033,1.562,-.1832;-1.2699,2.5099,-1.0683;2.9297,-.5108,-.0261;-.4824,-1.9246,-.1477;-.0286,-1.3598,.4866;-2.7644,-.4472,-.6248;-3.0035,-.7148,-1.5176;-1.3478,-1.4792,-.2753;-2.2193,.3604,-.7521;2.7172,.2859,-.5224;2.0678,-.0151,-1.1952;.7063,-.4893,-2.2329;.1739,.3088,-2.104;.3127,-1.1154,-1.5921;.3716,-.3713,3.156;-.423,-.0842,3.6176;.1419,-1.2386,2.8083;.7549,1.4483,1.0402;1.5034,1.0637,.5376;.5616,.7943,1.738; Method DFT(GTOs) Exchange PBE PBE kappa parameter XKappa 1.024500 XMuePBE 0.123457 Correlation PBE PBE beta parameter CBetaPBE 0.030000 LDAOpt PW91-LDA PostSCFGGA off Hybrid DFT is turned on ScalHFX 0.420000 ScalDFX 0.580000 ScalDFC 1.000000 ScalLDAC 1.000000 Perturbative correction 0.000000 Density functional embedding theory OFF RI-approximation to the Coulomb term is turned on functions 497 RIJ-ON(X) (HFX calculated with O(N)) on functions 497 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 70 Dim 133 ENuc 383.5675125700 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 3.340e-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 0.017 sec 0 1 pbeh-3c DEFGRID2 loosescf smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 cpcm smd true smdsolvent "WATER" 111.99579999999999 AuxInfo=1/0/N:1;11;5;7;13;16;19/rA:21nOHHHOHOHHHOHOHHOHHOHH/rB:s1;s1;;;s5;;s7;s5;s7;s4;s11;;s13;s13;;s16;s16;;s19;s19;/rC:-1.0086,1.5898,-.9668;-.4033,1.562,-.1832;-1.2699,2.5099,-1.0683;2.9297,-.5108,-.0261;-.4824,-1.9246,-.1477;-.0286,-1.3598,.4866;-2.7644,-.4472,-.6248;-3.0035,-.7148,-1.5176;-1.3478,-1.4792,-.2753;-2.2193,.3604,-.7521;2.7172,.2859,-.5224;2.0678,-.0151,-1.1952;.7063,-.4893,-2.2329;.1739,.3088,-2.104;.3127,-1.1154,-1.5921;.3716,-.3713,3.156;-.423,-.0842,3.6176;.1419,-1.2386,2.8083;.7549,1.4483,1.0402;1.5034,1.0637,.5376;.5616,.7943,1.738; 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 1556 GEPOL Volume 832.1616 GEPOL Surface-area 691.2914 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.2s -534.00173513 383.56751257 -917.56924770 -1499.46012222 581.89087452 -0.07413002 -1064.67392680 530.67219167 2.00627420 35.000053101253 35.000053101253 70.000106202505 -35.076758744692 -3.121874550515 -38.198633295208 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -530.4698 -530.1478 -530.0531 -530.0400 -530.0245 -529.9925 -529.8110 -30.4834 -30.3813 -30.1375 -30.0779 -29.7941 -29.6848 -29.4319 -16.1456 -16.1048 -15.8821 -15.7573 -15.7293 -15.6394 -15.5633 -13.2282 -12.7484 -12.4896 -12.4089 -12.2060 -11.9863 -11.5283 -10.2726 -10.0949 -9.9976 -9.9706 -9.8879 -9.8324 -9.7718 2.5404 3.8496 4.5438 4.9696 5.5761 6.0728 6.5759 7.1699 8.1968 8.5115 8.9098 9.1086 9.6094 9.8386 22.3912 22.5497 22.9080 23.6287 23.9037 24.3416 24.4925 25.0995 25.6338 25.7258 26.0538 26.4383 26.7931 27.1613 27.4317 27.6172 28.2035 28.6118 28.8138 29.4305 29.5153 30.6136 31.1106 31.4046 32.0695 32.3139 32.5395 32.8069 33.4477 34.0354 35.1048 36.8680 37.2805 38.4167 39.5761 45.6308 47.8265 47.9841 48.1193 48.2321 48.3219 48.3691 48.5263 48.6168 48.6947 48.8149 48.8174 48.8830 48.9229 49.0374 49.2565 49.2706 49.4128 49.4691 49.7120 50.4539 51.1324 52.2737 53.5494 54.3694 54.4094 54.6751 55.5641 65.1940 67.2650 68.4417 68.5910 68.7094 69.8448 70.8746 72.8770 73.6880 74.1386 74.3813 74.5314 75.0614 75.7702 686.0744 689.0094 691.1302 691.6554 694.4307 695.5721 696.7136 0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 O H H H O H O H H H O H O H H O H H O H H -0.909707 0.466711 0.464700 0.457090 -0.916823 0.449262 -0.915746 0.457336 0.451740 0.461217 -0.912781 0.453843 -0.923777 0.446584 0.447756 -0.873301 0.470121 0.470915 -0.949217 0.449710 0.454365 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 O H H H O H O H H H O H O H H O H H O H H 8.9097 0.5333 0.5353 0.5429 8.9168 0.5507 8.9157 0.5427 0.5483 0.5388 8.9128 0.5462 8.9238 0.5534 0.5522 8.8733 0.5299 0.5291 8.9492 0.5503 0.5456 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 -0.9097 0.4667 0.4647 0.4571 -0.9168 0.4493 -0.9157 0.4573 0.4517 0.4612 -0.9128 0.4538 -0.9238 0.4466 0.4478 -0.8733 0.4701 0.4709 -0.9492 0.4497 0.4544 1.6605 0.8090 0.7692 0.7756 1.6181 0.7946 1.6250 0.7750 0.8241 0.8126 1.6258 0.8219 1.6180 0.8136 0.8258 1.6722 0.7634 0.7654 1.5922 0.8248 0.8173 1.6605 0.8090 0.7692 0.7756 1.6181 0.7946 1.6250 0.7750 0.8241 0.8126 1.6258 0.8219 1.6180 0.8136 0.8258 1.6722 0.7634 0.7654 1.5922 0.8248 0.8173 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.6308 0.7669 0.1454 0.1741 0.7764 0.7645 0.6720 0.1418 0.7767 0.1536 0.6646 0.6644 0.1527 0.1572 0.7323 0.6847 0.7650 0.7591 0.1261 0.6721 0.6898 0 1 0 2 0 9 1 18 3 10 4 5 4 8 4 14 6 7 6 8 6 9 10 11 10 19 11 12 12 13 12 14 15 16 15 17 15 20 18 19 18 20 -0.007350233 -533.955298841841 -1.32651 -0.09173 -1.41825 -0.08490 -0.02229 -0.10720 0.89132 0.31245 1.20378 1.86333 4.73621 Orca 5.0.3 RELEASE 1 2 8s4p1d 4s 4s2p1d 2s 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 O H H H O H O H H H O H O H H O H H O H H 1 2 2 2 1 2 1 2 2 2 1 2 1 2 2 1 2 2 1 2 2 111.99579999999999 AuxInfo=1/0/N:1;11;5;7;13;16;19/rA:21nOHHHOHOHHHOHOHHOHHOHH/rB:s1;s1;;;s5;;s7;s5;s7;s4;s11;;s13;s13;;s16;s16;;s19;s19;/rC:-1.0086,1.5898,-.9668;-.4033,1.562,-.1832;-1.2699,2.5099,-1.0683;2.9297,-.5108,-.0261;-.4824,-1.9246,-.1477;-.0286,-1.3598,.4866;-2.7644,-.4472,-.6248;-3.0035,-.7148,-1.5176;-1.3478,-1.4792,-.2753;-2.2193,.3604,-.7521;2.7172,.2859,-.5224;2.0678,-.0151,-1.1952;.7063,-.4893,-2.2329;.1739,.3088,-2.104;.3127,-1.1154,-1.5921;.3716,-.3713,3.156;-.423,-.0842,3.6176;.1419,-1.2386,2.8083;.7549,1.4483,1.0402;1.5034,1.0637,.5376;.5616,.7943,1.738; Method DFT(GTOs) Exchange PBE PBE kappa parameter XKappa 1.024500 XMuePBE 0.123457 Correlation PBE PBE beta parameter CBetaPBE 0.030000 LDAOpt PW91-LDA PostSCFGGA off Hybrid DFT is turned on ScalHFX 0.420000 ScalDFX 0.580000 ScalDFC 1.000000 ScalLDAC 1.000000 Perturbative correction 0.000000 Density functional embedding theory OFF RI-approximation to the Coulomb term is turned on functions 497 RIJ-ON(X) (HFX calculated with O(N)) on functions 497 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 70 Dim 133 ENuc 383.5675125700 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 3.340e-02 Time for diagonalization 0.005 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.005 sec Total time needed 0.011 sec 0 1 pbeh-3c DEFGRID2 loosescf smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 cpcm smd true smdsolvent "WATER" 111.99579999999999 AuxInfo=1/0/N:1;11;5;7;13;16;19/rA:21nOHHHOHOHHHOHOHHOHHOHH/rB:s1;s1;;;s5;;s7;s5;s7;s4;s11;;s13;s13;;s16;s16;;s19;s19;/rC:-1.0086,1.5898,-.9668;-.4033,1.562,-.1832;-1.2699,2.5099,-1.0683;2.9297,-.5108,-.0261;-.4824,-1.9246,-.1477;-.0286,-1.3598,.4866;-2.7644,-.4472,-.6248;-3.0035,-.7148,-1.5176;-1.3478,-1.4792,-.2753;-2.2193,.3604,-.7521;2.7172,.2859,-.5224;2.0678,-.0151,-1.1952;.7063,-.4893,-2.2329;.1739,.3088,-2.104;.3127,-1.1154,-1.5921;.3716,-.3713,3.156;-.423,-.0842,3.6176;.1419,-1.2386,2.8083;.7549,1.4483,1.0402;1.5034,1.0637,.5376;.5616,.7943,1.738; 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 1556 GEPOL Volume 832.1616 GEPOL Surface-area 691.2914 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.2s -534.00169946 383.56751257 -917.56921203 -1499.45813070 581.88891866 -0.07413123 -1064.67154894 530.66984947 2.00627857 35.000053100433 35.000053100433 70.000106200866 -35.076692271882 -3.121872186534 -38.198564458416 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -530.4631 -530.1464 -530.0431 -530.0371 -530.0240 -529.9928 -529.8116 -30.4809 -30.3791 -30.1366 -30.0758 -29.7936 -29.6830 -29.4312 -16.1449 -16.1020 -15.8815 -15.7565 -15.7261 -15.6394 -15.5626 -13.2279 -12.7471 -12.4886 -12.4069 -12.2053 -11.9850 -11.5279 -10.2699 -10.0945 -9.9955 -9.9699 -9.8869 -9.8316 -9.7712 2.5418 3.8505 4.5446 4.9701 5.5777 6.0731 6.5765 7.1708 8.1972 8.5126 8.9106 9.1095 9.6101 9.8390 22.3922 22.5501 22.9094 23.6290 23.9045 24.3420 24.4935 25.1003 25.6344 25.7269 26.0549 26.4403 26.7944 27.1625 27.4325 27.6182 28.2047 28.6131 28.8145 29.4312 29.5157 30.6151 31.1117 31.4055 32.0712 32.3148 32.5401 32.8082 33.4484 34.0360 35.1055 36.8690 37.2822 38.4175 39.5769 45.6322 47.8279 47.9847 48.1217 48.2329 48.3226 48.3699 48.5274 48.6171 48.6961 48.8165 48.8187 48.8832 48.9236 49.0393 49.2572 49.2711 49.4144 49.4694 49.7140 50.4542 51.1332 52.2745 53.5500 54.3705 54.4098 54.6761 55.5654 65.1963 67.2660 68.4433 68.5922 68.7097 69.8452 70.8752 72.8792 73.6884 74.1400 74.3829 74.5317 75.0620 75.7706 686.0773 689.0140 691.1334 691.6578 694.4317 695.5758 696.7142 -0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 O H H H O H O H H H O H O H H O H H O H H -0.909674 0.466692 0.464698 0.457071 -0.916694 0.449246 -0.915748 0.457343 0.451667 0.461205 -0.912747 0.453838 -0.923791 0.446584 0.447739 -0.873197 0.470095 0.470859 -0.949246 0.449704 0.454355 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 O H H H O H O H H H O H O H H O H H O H H 8.9097 0.5333 0.5353 0.5429 8.9167 0.5508 8.9157 0.5427 0.5483 0.5388 8.9127 0.5462 8.9238 0.5534 0.5523 8.8732 0.5299 0.5291 8.9492 0.5503 0.5456 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 -0.9097 0.4667 0.4647 0.4571 -0.9167 0.4492 -0.9157 0.4573 0.4517 0.4612 -0.9127 0.4538 -0.9238 0.4466 0.4477 -0.8732 0.4701 0.4709 -0.9492 0.4497 0.4544 1.6606 0.8090 0.7692 0.7756 1.6183 0.7946 1.6250 0.7750 0.8242 0.8126 1.6258 0.8219 1.6180 0.8136 0.8259 1.6723 0.7634 0.7654 1.5921 0.8248 0.8173 1.6606 0.8090 0.7692 0.7756 1.6183 0.7946 1.6250 0.7750 0.8242 0.8126 1.6258 0.8219 1.6180 0.8136 0.8259 1.6723 0.7634 0.7654 1.5921 0.8248 0.8173 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.6309 0.7669 0.1454 0.1740 0.7764 0.7646 0.6721 0.1418 0.7767 0.1536 0.6646 0.6645 0.1527 0.1572 0.7323 0.6847 0.7651 0.7591 0.1261 0.6721 0.6898 0 1 0 2 0 9 1 18 3 10 4 5 4 8 4 14 6 7 6 8 6 9 10 11 10 19 11 12 12 13 12 14 15 16 15 17 15 20 18 19 18 20 -0.007350233 -533.955263177476 -1.32651 -0.09164 -1.41815 -0.08490 -0.02235 -0.10726 0.89132 0.31274 1.20406 1.86344 4.73649