Orca 5.0.3 RELEASE 1 2 8s4p1d 4s 4s2p1d 2s 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 O H H H H H O H O H H H O H O H O H O H H O H H O H H H 1 2 2 2 2 2 1 2 1 2 2 2 1 2 1 2 1 2 1 2 2 1 2 2 1 2 2 2 143.9946 AuxInfo=1/0/N:9;1;13;17;7;15;19;22;25/CRV:1.3;;;;;;;;/rA:28nOHHHHHOHO3HHHOHOHOHOHHOHHOHHH/rB:s1;s1;;;;;s7;s4;s9;s7;s9;s5;s13;;s15;s6;s17;;s19;s19;;s22;s22;;s25;s25;s15;/rC:-2.1993,-1.2815,.5175;-2.8742,-1.9495,.6772;-2.3789,-.9244,-.3886;.6195,1.1719,1.2902;1.8354,-1.0198,-2.6338;-.4583,-1.8081,.5841;3.618,.1551,-.2497;4.1991,-.5976,-.1029;-.0815,1.8207,.9128;-.9983,1.5372,1.317;3.0686,.199,.5519;-.123,1.6465,-.0915;1.5576,-.7339,-1.7577;2.3719,-.4164,-1.2998;1.6056,.11,1.7325;1.6743,.033,2.691;.4985,-2.0071,.603;.8119,-1.7864,-.2896;-2.2585,1.0268,1.8712;-2.3317,.1369,1.446;-2.983,1.5418,1.5012;-2.5751,-.1318,-1.8695;-1.7675,.416,-1.8737;-2.4364,-.781,-2.5649;-.1838,1.2484,-1.5868;.0764,1.9708,-2.1697;.4877,.5264,-1.7212;1.1915,-.7377,1.4037; 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 650 RIJ-ON(X) (HFX calculated with O(N)) on functions 650 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 1 Mult 1 NEL 90 Dim 173 ENuc 630.0022081489 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 2.496e-02 Time for diagonalization 0.011 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.014 sec Total time needed 0.026 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 5 cpcm smd true smdsolvent "WATER" 143.9946 AuxInfo=1/0/N:9;1;13;17;7;15;19;22;25/CRV:1.3;;;;;;;;/rA:28nOHHHHHOHO3HHHOHOHOHOHHOHHOHHH/rB:s1;s1;;;;;s7;s4;s9;s7;s9;s5;s13;;s15;s6;s17;;s19;s19;;s22;s22;;s25;s25;s15;/rC:-2.1993,-1.2815,.5175;-2.8742,-1.9495,.6772;-2.3789,-.9244,-.3886;.6195,1.1719,1.2902;1.8354,-1.0198,-2.6338;-.4583,-1.8081,.5841;3.618,.1551,-.2497;4.1991,-.5976,-.1029;-.0815,1.8207,.9128;-.9983,1.5372,1.317;3.0686,.199,.5519;-.123,1.6465,-.0915;1.5576,-.7339,-1.7577;2.3719,-.4164,-1.2998;1.6056,.11,1.7325;1.6743,.033,2.691;.4985,-2.0071,.603;.8119,-1.7864,-.2896;-2.2585,1.0268,1.8712;-2.3317,.1369,1.446;-2.983,1.5418,1.5012;-2.5751,-.1318,-1.8695;-1.7675,.416,-1.8737;-2.4364,-.781,-2.5649;-.1838,1.2484,-1.5868;.0764,1.9708,-2.1697;.4877,.5264,-1.7212;1.1915,-.7377,1.4037; 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 1991 GEPOL Volume 1044.0992 GEPOL Surface-area 821.1203 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.3s) Overall time for CPCM initialization 0.3s -687.05082692 630.00220815 -1317.05303507 -2187.47352133 870.42048626 -0.14077603 -1369.66656316 682.61573624 2.00649720 44.999916905841 44.999916905841 89.999833811683 -45.134531194291 -4.030467594219 -49.164998788510 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -531.5653 -530.8330 -530.7940 -530.6658 -530.5318 -530.5282 -530.3518 -530.3094 -530.1438 -32.0657 -30.8616 -30.7884 -30.7449 -30.4824 -30.2619 -30.1706 -30.0068 -29.8473 -17.2598 -17.2190 -16.6892 -16.5774 -16.5035 -16.3095 -16.2518 -16.0459 -16.0352 -15.8785 -13.8001 -13.4178 -13.2575 -12.7412 -12.6523 -12.4931 -12.2594 -12.1439 -11.7336 -10.7531 -10.6066 -10.5470 -10.4056 -10.3514 -10.2190 -10.2044 -10.0887 2.6178 3.7099 4.1377 4.6091 4.8252 4.9946 5.2218 6.2370 6.8273 7.6729 7.7905 8.0690 8.5115 8.8803 9.1475 9.4348 9.5994 9.9008 10.2116 20.8344 21.1349 22.1875 22.3954 22.9390 22.9938 23.6340 24.0512 24.2809 24.4769 24.7795 24.9955 25.2314 25.3051 26.1170 26.3838 26.5316 26.8203 26.9710 27.9065 28.0512 28.2804 28.5164 29.0267 29.5645 30.2169 30.7078 31.0843 31.3949 31.5542 31.6298 32.1314 32.2691 32.7191 32.8866 33.1866 33.3691 33.5585 34.2733 34.4817 35.4407 35.8215 36.5325 38.0919 39.0852 40.1600 46.4813 46.5581 46.8966 47.3956 47.5555 47.8341 47.8672 47.9410 47.9897 48.0126 48.0430 48.0803 48.2201 48.2481 48.3295 48.3932 48.4955 48.5327 48.5863 48.6739 48.8489 49.0406 49.2120 49.5501 49.8162 50.2628 51.8396 52.1954 52.6048 52.9423 53.2825 53.7191 53.7497 53.9438 54.6537 67.2383 67.9226 68.3741 68.7699 69.1263 69.4869 69.7576 70.0867 72.4169 72.8676 73.4099 74.0776 74.2582 74.4703 74.8735 75.2079 75.5102 78.0900 78.7476 687.7014 688.2645 689.4248 692.7615 694.0555 695.4979 695.6200 695.9876 698.0339 1.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 O H H H H H O H O H H H O H O H O H O H H O H H O H H H -0.894212 0.474847 0.474850 0.509636 0.475464 0.462879 -0.897872 0.465832 -0.900377 0.506355 0.467025 0.509997 -0.894466 0.472539 -0.895050 0.484005 -0.929164 0.456589 -0.899110 0.479936 0.476789 -0.903369 0.470494 0.464864 -0.893049 0.484123 0.489470 0.480978 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 O H H H H H O H O H H H O H O H O H O H H O H H O H H H 8.8942 0.5252 0.5251 0.4904 0.5245 0.5371 8.8979 0.5342 8.9004 0.4936 0.5330 0.4900 8.8945 0.5275 8.8951 0.5160 8.9292 0.5434 8.8991 0.5201 0.5232 8.9034 0.5295 0.5351 8.8930 0.5159 0.5105 0.5190 8.0000 1.0000 1.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 1.0000 -0.8942 0.4748 0.4749 0.5096 0.4755 0.4629 -0.8979 0.4658 -0.9004 0.5064 0.4670 0.5100 -0.8945 0.4725 -0.8951 0.4840 -0.9292 0.4566 -0.8991 0.4799 0.4768 -0.9034 0.4705 0.4649 -0.8930 0.4841 0.4895 0.4810 1.7036 0.7597 0.7990 0.7660 0.7597 0.8084 1.6531 0.7679 1.6896 0.7694 0.7974 0.7663 1.6963 0.8002 1.7121 0.7521 1.6236 0.8071 1.6752 0.7939 0.7581 1.6489 0.7968 0.7687 1.7199 0.7515 0.7831 0.7938 1.7036 0.7597 0.7990 0.7660 0.7597 0.8084 1.6531 0.7679 1.6896 0.7694 0.7974 0.7663 1.6963 0.8002 1.7121 0.7521 1.6236 0.8071 1.6752 0.7939 0.7581 1.6489 0.7968 0.7687 1.7199 0.7515 0.7831 0.7938 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.7579 0.6223 0.1262 0.1575 0.1729 0.5475 0.2173 0.7574 0.6818 0.7692 0.6931 0.1646 0.5213 0.5598 0.2481 0.1048 0.2044 0.6335 0.1711 0.7490 0.5983 0.7089 0.1909 0.6344 0.7577 0.6783 0.7697 0.1183 0.7489 0.6058 0 1 0 2 0 5 0 19 2 21 3 8 3 14 4 12 5 16 6 7 6 10 6 13 8 9 8 11 9 18 10 14 11 24 12 13 12 26 14 15 14 27 16 17 16 27 18 19 18 20 21 22 21 23 22 24 24 25 24 26 -0.011237701 -686.979233437841 0.01976 -0.11407 -0.09430 -1.05676 0.74210 -0.31466 -1.68678 0.29443 -1.39235 1.43057 3.63623 Orca 5.0.3 RELEASE 1 2 8s4p1d 4s 4s2p1d 2s 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 O H H H H H O H O H H H O H O H O H O H H O H H O H H H 1 2 2 2 2 2 1 2 1 2 2 2 1 2 1 2 1 2 1 2 2 1 2 2 1 2 2 2 143.9946 AuxInfo=1/0/N:9;1;13;17;7;15;19;22;25/CRV:1.3;;;;;;;;/rA:28nOHHHHHOHO3HHHOHOHOHOHHOHHOHHH/rB:s1;s1;;;;;s7;s4;s9;s7;s9;s5;s13;;s15;s6;s17;;s19;s19;;s22;s22;;s25;s25;s15;/rC:-2.1995,-1.2813,.5176;-2.8744,-1.949,.6781;-2.3783,-.9251,-.3894;.6186,1.1719,1.2922;1.8343,-1.0182,-2.6349;-.4587,-1.8079,.5845;3.6183,.1548,-.2509;4.197,-.5999,-.1036;-.0812,1.8217,.9143;-.999,1.5378,1.3164;3.0698,.2007,.5521;-.121,1.6479,-.0903;1.5563,-.7329,-1.7585;2.3719,-.4209,-1.2982;1.6061,.1096,1.7316;1.6764,.0327,2.69;.4983,-2.0071,.6027;.8104,-1.7854,-.2902;-2.258,1.0261,1.8729;-2.3325,.1372,1.4451;-2.9821,1.5441,1.5033;-2.5746,-.1343,-1.8727;-1.7677,.4158,-1.8763;-2.43,-.7861,-2.5655;-.1843,1.2498,-1.5853;.074,1.9721,-2.1691;.4876,.5284,-1.7201;1.1892,-.7371,1.4042; 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 650 RIJ-ON(X) (HFX calculated with O(N)) on functions 650 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 1 Mult 1 NEL 90 Dim 173 ENuc 629.9151812489 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 2.498e-02 Time for diagonalization 0.007 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.015 sec Total time needed 0.022 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 5 cpcm smd true smdsolvent "WATER" 143.9946 AuxInfo=1/0/N:9;1;13;17;7;15;19;22;25/CRV:1.3;;;;;;;;/rA:28nOHHHHHOHO3HHHOHOHOHOHHOHHOHHH/rB:s1;s1;;;;;s7;s4;s9;s7;s9;s5;s13;;s15;s6;s17;;s19;s19;;s22;s22;;s25;s25;s15;/rC:-2.1995,-1.2813,.5176;-2.8744,-1.949,.6781;-2.3783,-.9251,-.3894;.6186,1.1719,1.2922;1.8343,-1.0182,-2.6349;-.4587,-1.8079,.5845;3.6183,.1548,-.2509;4.197,-.5999,-.1036;-.0812,1.8217,.9143;-.999,1.5378,1.3164;3.0698,.2007,.5521;-.121,1.6479,-.0903;1.5563,-.7329,-1.7585;2.3719,-.4209,-1.2982;1.6061,.1096,1.7316;1.6764,.0327,2.69;.4983,-2.0071,.6027;.8104,-1.7854,-.2902;-2.258,1.0261,1.8729;-2.3325,.1372,1.4451;-2.9821,1.5441,1.5033;-2.5746,-.1343,-1.8727;-1.7677,.4158,-1.8763;-2.43,-.7861,-2.5655;-.1843,1.2498,-1.5853;.074,1.9721,-2.1691;.4876,.5284,-1.7201;1.1892,-.7371,1.4042; 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 1992 GEPOL Volume 1044.3302 GEPOL Surface-area 821.2784 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.3s) Overall time for CPCM initialization 0.3s -687.05080550 629.91518125 -1316.96598675 -2187.29993212 870.33394537 -0.14090944 -1369.65456350 682.60375800 2.00651483 44.999919755077 44.999919755077 89.999839510155 -45.133142791808 -4.030350988073 -49.163493779880 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -531.5659 -530.8369 -530.7952 -530.6607 -530.5330 -530.5276 -530.3503 -530.3058 -530.1411 -32.0645 -30.8591 -30.7851 -30.7418 -30.4756 -30.2571 -30.1660 -30.0020 -29.8450 -17.2556 -17.2160 -16.6864 -16.5751 -16.4979 -16.3059 -16.2456 -16.0358 -16.0280 -15.8732 -13.7990 -13.4164 -13.2545 -12.7406 -12.6526 -12.4923 -12.2586 -12.1449 -11.7336 -10.7534 -10.6069 -10.5438 -10.4008 -10.3520 -10.2187 -10.2018 -10.0879 2.6157 3.7080 4.1352 4.6066 4.8197 4.9930 5.2189 6.2365 6.8240 7.6665 7.7852 8.0604 8.5075 8.8771 9.1404 9.4299 9.5927 9.8990 10.2053 20.8377 21.1352 22.1866 22.3967 22.9385 22.9919 23.6306 24.0519 24.2816 24.4796 24.7812 24.9884 25.2266 25.2987 26.1181 26.3838 26.5306 26.8204 26.9749 27.9150 28.0567 28.2840 28.5192 29.0250 29.5623 30.2146 30.7051 31.0775 31.3859 31.5497 31.6232 32.1335 32.2662 32.7112 32.8886 33.1864 33.3624 33.5550 34.2715 34.4766 35.4365 35.8180 36.5401 38.0911 39.0858 40.1607 46.4815 46.5584 46.8971 47.3935 47.5601 47.8365 47.8673 47.9409 47.9919 48.0140 48.0421 48.0811 48.2188 48.2498 48.3339 48.3962 48.4943 48.5361 48.5879 48.6791 48.8513 49.0491 49.2157 49.5451 49.8120 50.2577 51.8374 52.1874 52.6026 52.9317 53.2778 53.7131 53.7475 53.9414 54.6550 67.2186 67.8943 68.3553 68.7601 69.1183 69.4783 69.7621 70.0809 72.4031 72.8326 73.3706 74.0608 74.2456 74.4682 74.8757 75.1666 75.5088 78.0785 78.7215 687.6957 688.2557 689.4221 692.7559 694.0571 695.4931 695.6195 695.9888 698.0355 1.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 O H H H H H O H O H H H O H O H O H O H H O H H O H H H -0.894131 0.474893 0.474775 0.509585 0.475452 0.462876 -0.897740 0.465803 -0.900310 0.506216 0.467020 0.509956 -0.894495 0.472463 -0.895010 0.483986 -0.929082 0.456532 -0.899024 0.479906 0.476809 -0.903153 0.470354 0.464826 -0.893055 0.484123 0.489467 0.480959 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 O H H H H H O H O H H H O H O H O H O H H O H H O H H H 8.8941 0.5251 0.5252 0.4904 0.5245 0.5371 8.8977 0.5342 8.9003 0.4938 0.5330 0.4900 8.8945 0.5275 8.8950 0.5160 8.9291 0.5435 8.8990 0.5201 0.5232 8.9032 0.5296 0.5352 8.8931 0.5159 0.5105 0.5190 8.0000 1.0000 1.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 1.0000 -0.8941 0.4749 0.4748 0.5096 0.4755 0.4629 -0.8977 0.4658 -0.9003 0.5062 0.4670 0.5100 -0.8945 0.4725 -0.8950 0.4840 -0.9291 0.4565 -0.8990 0.4799 0.4768 -0.9032 0.4704 0.4648 -0.8931 0.4841 0.4895 0.4810 1.7038 0.7596 0.7991 0.7660 0.7597 0.8084 1.6534 0.7679 1.6896 0.7696 0.7974 0.7663 1.6962 0.8003 1.7122 0.7521 1.6237 0.8071 1.6753 0.7939 0.7581 1.6492 0.7969 0.7688 1.7199 0.7515 0.7832 0.7939 1.7038 0.7596 0.7991 0.7660 0.7597 0.8084 1.6534 0.7679 1.6896 0.7696 0.7974 0.7663 1.6962 0.8003 1.7122 0.7521 1.6237 0.8071 1.6753 0.7939 0.7581 1.6492 0.7969 0.7688 1.7199 0.7515 0.7832 0.7939 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.7579 0.6223 0.1262 0.1576 0.1730 0.5475 0.2173 0.7574 0.6817 0.7692 0.6931 0.1649 0.5212 0.5599 0.2484 0.1048 0.2045 0.6333 0.1711 0.7490 0.5982 0.7090 0.1910 0.6343 0.7577 0.6785 0.7697 0.1182 0.7489 0.6058 0 1 0 2 0 5 0 19 2 21 3 8 3 14 4 12 5 16 6 7 6 10 6 13 8 9 8 11 9 18 10 14 11 24 12 13 12 26 14 15 14 27 16 17 16 27 18 19 18 20 21 22 21 23 22 24 24 25 24 26 -0.011235590 -686.979212592778 0.02049 -0.11442 -0.09393 -1.05600 0.74241 -0.31359 -1.68261 0.29577 -1.38684 1.42495 3.62193 Orca 5.0.3 RELEASE 1 2 8s4p1d 4s 4s2p1d 2s 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 O H H H H H O H O H H H O H O H O H O H H O H H O H H H 1 2 2 2 2 2 1 2 1 2 2 2 1 2 1 2 1 2 1 2 2 1 2 2 1 2 2 2 143.9946 AuxInfo=1/0/N:9;1;13;17;7;15;19;22;25/CRV:1.3;;;;;;;;/rA:28nOHHHHHOHO3HHHOHOHOHOHHOHHOHHH/rB:s1;s1;;;;;s7;s4;s9;s7;s9;s5;s13;;s15;s6;s17;;s19;s19;;s22;s22;;s25;s25;s15;/rC:-2.2006,-1.2796,.5173;-2.8749,-1.9475,.6794;-2.3791,-.9252,-.3908;.6205,1.1744,1.2921;1.8316,-1.0162,-2.6349;-.4607,-1.8063,.5843;3.6188,.1526,-.2524;4.1936,-.6056,-.1057;-.0809,1.8242,.9169;-.9971,1.5389,1.3227;3.0705,.1987,.5516;-.1245,1.6497,-.0875;1.5543,-.7321,-1.7578;2.3699,-.4162,-1.2994;1.6066,.1097,1.7308;1.6779,.0319,2.689;.4962,-2.0062,.6031;.8078,-1.7848,-.2902;-2.258,1.0262,1.8753;-2.332,.1373,1.4462;-2.9803,1.5466,1.5027;-2.5721,-.1407,-1.8795;-1.7664,.4129,-1.8812;-2.4171,-.7961,-2.5676;-.1856,1.2519,-1.5826;.0715,1.9743,-2.1668;.4857,.5301,-1.7183;1.1911,-.7377,1.4031; 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 650 RIJ-ON(X) (HFX calculated with O(N)) on functions 650 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 1 Mult 1 NEL 90 Dim 173 ENuc 629.8208016914 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 2.503e-02 Time for diagonalization 0.006 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.015 sec Total time needed 0.022 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 5 cpcm smd true smdsolvent "WATER" 143.9946 AuxInfo=1/0/N:9;1;13;17;7;15;19;22;25/CRV:1.3;;;;;;;;/rA:28nOHHHHHOHO3HHHOHOHOHOHHOHHOHHH/rB:s1;s1;;;;;s7;s4;s9;s7;s9;s5;s13;;s15;s6;s17;;s19;s19;;s22;s22;;s25;s25;s15;/rC:-2.2006,-1.2796,.5173;-2.8749,-1.9475,.6794;-2.3791,-.9252,-.3908;.6205,1.1744,1.2921;1.8316,-1.0162,-2.6349;-.4607,-1.8063,.5843;3.6188,.1526,-.2524;4.1936,-.6056,-.1057;-.0809,1.8242,.9169;-.9971,1.5389,1.3227;3.0705,.1987,.5516;-.1245,1.6497,-.0875;1.5543,-.7321,-1.7578;2.3699,-.4162,-1.2994;1.6066,.1097,1.7308;1.6779,.0319,2.689;.4962,-2.0062,.6031;.8078,-1.7848,-.2902;-2.258,1.0262,1.8753;-2.332,.1373,1.4462;-2.9803,1.5466,1.5027;-2.5721,-.1407,-1.8795;-1.7664,.4129,-1.8812;-2.4171,-.7961,-2.5676;-.1856,1.2519,-1.5826;.0715,1.9743,-2.1668;.4857,.5301,-1.7183;1.1911,-.7377,1.4031; 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 1992 GEPOL Volume 1044.5945 GEPOL Surface-area 821.3071 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.2s -687.05082623 629.82080169 -1316.87162792 -2187.11006799 870.23844007 -0.14105000 -1369.64438787 682.59356164 2.00652990 44.999918898899 44.999918898899 89.999837797798 -45.131705482221 -4.030221132289 -49.161926614510 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -531.5680 -530.8374 -530.7947 -530.6641 -530.5368 -530.5276 -530.3548 -530.3124 -530.1417 -32.0625 -30.8569 -30.7818 -30.7393 -30.4711 -30.2535 -30.1631 -29.9992 -29.8435 -17.2516 -17.2118 -16.6861 -16.5738 -16.4928 -16.3007 -16.2423 -16.0230 -16.0189 -15.8678 -13.7996 -13.4183 -13.2536 -12.7403 -12.6556 -12.4939 -12.2617 -12.1476 -11.7353 -10.7522 -10.6065 -10.5412 -10.4016 -10.3533 -10.2165 -10.2009 -10.0869 2.6122 3.7053 4.1315 4.6033 4.8135 4.9920 5.2145 6.2373 6.8210 7.6580 7.7771 8.0505 8.5001 8.8735 9.1337 9.4243 9.5852 9.8955 10.1969 20.8375 21.1352 22.1911 22.3956 22.9357 22.9854 23.6238 24.0504 24.2760 24.4762 24.7788 24.9818 25.2215 25.2934 26.1175 26.3811 26.5336 26.8275 26.9734 27.9198 28.0570 28.2922 28.5173 29.0297 29.5588 30.2086 30.7038 31.0742 31.3675 31.5484 31.6284 32.1306 32.2666 32.7028 32.8890 33.1883 33.3475 33.5572 34.2731 34.4724 35.4402 35.8156 36.5291 38.0840 39.0817 40.1551 46.4786 46.5572 46.9019 47.3996 47.5600 47.8342 47.8671 47.9393 47.9906 48.0124 48.0424 48.0818 48.2200 48.2482 48.3338 48.3929 48.4923 48.5382 48.5904 48.6811 48.8513 49.0468 49.2058 49.5371 49.8076 50.2543 51.8385 52.1806 52.6022 52.9263 53.2793 53.6974 53.7462 53.9379 54.6563 67.1974 67.8587 68.3270 68.7412 69.1074 69.4661 69.7539 70.0742 72.3866 72.8168 73.3227 74.0512 74.2395 74.4531 74.8731 75.1319 75.4962 78.0809 78.6939 687.6888 688.2436 689.4180 692.7460 694.0431 695.4809 695.6120 695.9892 698.0263 1.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 O H H H H H O H O H H H O H O H O H O H H O H H O H H H -0.894004 0.474996 0.474721 0.509572 0.475408 0.462863 -0.897630 0.465776 -0.900200 0.506173 0.466993 0.509949 -0.894543 0.472422 -0.895037 0.483957 -0.929125 0.456519 -0.899104 0.479980 0.476833 -0.902925 0.470170 0.464773 -0.893043 0.484141 0.489422 0.480945 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 O H H H H H O H O H H H O H O H O H O H H O H H O H H H 8.8940 0.5250 0.5253 0.4904 0.5246 0.5371 8.8976 0.5342 8.9002 0.4938 0.5330 0.4901 8.8945 0.5276 8.8950 0.5160 8.9291 0.5435 8.8991 0.5200 0.5232 8.9029 0.5298 0.5352 8.8930 0.5159 0.5106 0.5191 8.0000 1.0000 1.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 1.0000 -0.8940 0.4750 0.4747 0.5096 0.4754 0.4629 -0.8976 0.4658 -0.9002 0.5062 0.4670 0.5099 -0.8945 0.4724 -0.8950 0.4840 -0.9291 0.4565 -0.8991 0.4800 0.4768 -0.9029 0.4702 0.4648 -0.8930 0.4841 0.4894 0.4809 1.7040 0.7595 0.7992 0.7661 0.7597 0.8084 1.6537 0.7679 1.6900 0.7696 0.7974 0.7663 1.6962 0.8003 1.7122 0.7522 1.6237 0.8071 1.6753 0.7937 0.7581 1.6496 0.7970 0.7688 1.7198 0.7515 0.7832 0.7939 1.7040 0.7595 0.7992 0.7661 0.7597 0.8084 1.6537 0.7679 1.6900 0.7696 0.7974 0.7663 1.6962 0.8003 1.7122 0.7522 1.6237 0.8071 1.6753 0.7937 0.7581 1.6496 0.7970 0.7688 1.7198 0.7515 0.7832 0.7939 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.7578 0.6225 0.1263 0.1576 0.1729 0.5478 0.2171 0.7574 0.6817 0.7692 0.6930 0.1650 0.5212 0.5599 0.2485 0.1049 0.2044 0.6332 0.1711 0.7490 0.5982 0.7089 0.1910 0.6341 0.7576 0.6788 0.7698 0.1181 0.7489 0.6059 0 1 0 2 0 5 0 19 2 21 3 8 3 14 4 12 5 16 6 7 6 10 6 13 8 9 8 11 9 18 10 14 11 24 12 13 12 26 14 15 14 27 16 17 16 27 18 19 18 20 21 22 21 23 22 24 24 25 24 26 -0.011234137 -686.979222959166 0.02710 -0.11574 -0.08864 -1.05503 0.74351 -0.31152 -1.68121 0.29781 -1.38340 1.42081 3.61140 Orca 5.0.3 RELEASE 1 2 8s4p1d 4s 4s2p1d 2s 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 O H H H H H O H O H H H O H O H O H O H H O H H O H H H 1 2 2 2 2 2 1 2 1 2 2 2 1 2 1 2 1 2 1 2 2 1 2 2 1 2 2 2 143.9946 AuxInfo=1/0/N:9;1;13;17;7;15;19;22;25/CRV:1.3;;;;;;;;/rA:28nOHHHHHOHO3HHHOHOHOHOHHOHHOHHH/rB:s1;s1;;;;;s7;s4;s9;s7;s9;s5;s13;;s15;s6;s17;;s19;s19;;s22;s22;;s25;s25;s15;/rC:-2.2006,-1.2796,.5173;-2.8749,-1.9475,.6794;-2.3791,-.9252,-.3908;.6205,1.1744,1.2921;1.8316,-1.0162,-2.6349;-.4607,-1.8063,.5843;3.6188,.1526,-.2524;4.1936,-.6056,-.1057;-.0809,1.8242,.9169;-.9971,1.5389,1.3227;3.0705,.1987,.5516;-.1245,1.6497,-.0875;1.5543,-.7321,-1.7578;2.3699,-.4162,-1.2994;1.6066,.1097,1.7308;1.6779,.0319,2.689;.4962,-2.0062,.6031;.8078,-1.7848,-.2902;-2.258,1.0262,1.8753;-2.332,.1373,1.4462;-2.9803,1.5466,1.5027;-2.5721,-.1407,-1.8795;-1.7664,.4129,-1.8812;-2.4171,-.7961,-2.5676;-.1856,1.2519,-1.5826;.0715,1.9743,-2.1668;.4857,.5301,-1.7183;1.1911,-.7377,1.4031; 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 650 RIJ-ON(X) (HFX calculated with O(N)) on functions 650 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 1 Mult 1 NEL 90 Dim 173 ENuc 629.8208016914 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 2.503e-02 Time for diagonalization 0.013 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.013 sec Total time needed 0.027 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 5 cpcm smd true smdsolvent "WATER" 143.9946 AuxInfo=1/0/N:9;1;13;17;7;15;19;22;25/CRV:1.3;;;;;;;;/rA:28nOHHHHHOHO3HHHOHOHOHOHHOHHOHHH/rB:s1;s1;;;;;s7;s4;s9;s7;s9;s5;s13;;s15;s6;s17;;s19;s19;;s22;s22;;s25;s25;s15;/rC:-2.2006,-1.2796,.5173;-2.8749,-1.9475,.6794;-2.3791,-.9252,-.3908;.6205,1.1744,1.2921;1.8316,-1.0162,-2.6349;-.4607,-1.8063,.5843;3.6188,.1526,-.2524;4.1936,-.6056,-.1057;-.0809,1.8242,.9169;-.9971,1.5389,1.3227;3.0705,.1987,.5516;-.1245,1.6497,-.0875;1.5543,-.7321,-1.7578;2.3699,-.4162,-1.2994;1.6066,.1097,1.7308;1.6779,.0319,2.689;.4962,-2.0062,.6031;.8078,-1.7848,-.2902;-2.258,1.0262,1.8753;-2.332,.1373,1.4462;-2.9803,1.5466,1.5027;-2.5721,-.1407,-1.8795;-1.7664,.4129,-1.8812;-2.4171,-.7961,-2.5676;-.1856,1.2519,-1.5826;.0715,1.9743,-2.1668;.4857,.5301,-1.7183;1.1911,-.7377,1.4031; 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 1992 GEPOL Volume 1044.5945 GEPOL Surface-area 821.3071 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.3s -687.05085593 629.82080169 -1316.87165762 -2187.11174952 870.24009190 -0.14104915 -1369.64645498 682.59559905 2.00652693 44.999918899941 44.999918899941 89.999837799883 -45.131760575027 -4.030223002833 -49.161983577860 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -531.5697 -530.8369 -530.7947 -530.6685 -530.5367 -530.5295 -530.3578 -530.3173 -530.1424 -32.0634 -30.8572 -30.7824 -30.7402 -30.4724 -30.2546 -30.1641 -30.0005 -29.8440 -17.2524 -17.2125 -16.6862 -16.5739 -16.4938 -16.3012 -16.2433 -16.0241 -16.0197 -15.8682 -13.8001 -13.4188 -13.2542 -12.7409 -12.6564 -12.4946 -12.2624 -12.1484 -11.7358 -10.7526 -10.6067 -10.5427 -10.4022 -10.3537 -10.2180 -10.2026 -10.0872 2.6119 3.7049 4.1312 4.6030 4.8128 4.9913 5.2139 6.2371 6.8206 7.6574 7.7766 8.0499 8.4994 8.8732 9.1333 9.4238 9.5847 9.8952 10.1963 20.8370 21.1348 22.1908 22.3953 22.9352 22.9849 23.6234 24.0499 24.2756 24.4758 24.7786 24.9810 25.2209 25.2928 26.1169 26.3804 26.5331 26.8271 26.9730 27.9193 28.0565 28.2916 28.5168 29.0292 29.5583 30.2082 30.7034 31.0735 31.3668 31.5479 31.6277 32.1300 32.2660 32.7018 32.8887 33.1879 33.3467 33.5567 34.2725 34.4717 35.4395 35.8151 36.5287 38.0835 39.0814 40.1545 46.4779 46.5564 46.9015 47.3988 47.5591 47.8341 47.8669 47.9389 47.9896 48.0116 48.0420 48.0814 48.2194 48.2476 48.3332 48.3920 48.4917 48.5374 48.5897 48.6800 48.8507 49.0461 49.2047 49.5364 49.8070 50.2534 51.8382 52.1802 52.6016 52.9259 53.2788 53.6968 53.7456 53.9377 54.6558 67.1966 67.8576 68.3259 68.7405 69.1073 69.4659 69.7538 70.0740 72.3859 72.8159 73.3215 74.0502 74.2390 74.4526 74.8730 75.1314 75.4961 78.0803 78.6931 687.6873 688.2417 689.4163 692.7442 694.0403 695.4797 695.6106 695.9886 698.0247 1.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 O H H H H H O H O H H H O H O H O H O H H O H H O H H H -0.893989 0.475007 0.474731 0.509574 0.475415 0.462868 -0.897662 0.465786 -0.900213 0.506196 0.466997 0.509955 -0.894570 0.472438 -0.895027 0.483954 -0.929132 0.456519 -0.899159 0.480005 0.476838 -0.902974 0.470186 0.464772 -0.893025 0.484139 0.489424 0.480947 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 O H H H H H O H O H H H O H O H O H O H H O H H O H H H 8.8940 0.5250 0.5253 0.4904 0.5246 0.5371 8.8977 0.5342 8.9002 0.4938 0.5330 0.4900 8.8946 0.5276 8.8950 0.5160 8.9291 0.5435 8.8992 0.5200 0.5232 8.9030 0.5298 0.5352 8.8930 0.5159 0.5106 0.5191 8.0000 1.0000 1.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 1.0000 -0.8940 0.4750 0.4747 0.5096 0.4754 0.4629 -0.8977 0.4658 -0.9002 0.5062 0.4670 0.5100 -0.8946 0.4724 -0.8950 0.4840 -0.9291 0.4565 -0.8992 0.4800 0.4768 -0.9030 0.4702 0.4648 -0.8930 0.4841 0.4894 0.4809 1.7040 0.7595 0.7992 0.7661 0.7597 0.8084 1.6536 0.7679 1.6900 0.7696 0.7974 0.7663 1.6961 0.8003 1.7122 0.7522 1.6237 0.8071 1.6752 0.7937 0.7581 1.6495 0.7969 0.7688 1.7198 0.7515 0.7832 0.7939 1.7040 0.7595 0.7992 0.7661 0.7597 0.8084 1.6536 0.7679 1.6900 0.7696 0.7974 0.7663 1.6961 0.8003 1.7122 0.7522 1.6237 0.8071 1.6752 0.7937 0.7581 1.6495 0.7969 0.7688 1.7198 0.7515 0.7832 0.7939 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.7577 0.6225 0.1263 0.1576 0.1728 0.5478 0.2171 0.7574 0.6817 0.7692 0.6930 0.1650 0.5212 0.5599 0.2484 0.1049 0.2044 0.6332 0.1710 0.7490 0.5982 0.7090 0.1910 0.6341 0.7576 0.6787 0.7698 0.1181 0.7489 0.6059 0 1 0 2 0 5 0 19 2 21 3 8 3 14 4 12 5 16 6 7 6 10 6 13 8 9 8 11 9 18 10 14 11 24 12 13 12 26 14 15 14 27 16 17 16 27 18 19 18 20 21 22 21 23 22 24 24 25 24 26 -0.011234137 -686.979252661403 0.02710 -0.11575 -0.08865 -1.05503 0.74351 -0.31152 -1.68121 0.29794 -1.38327 1.42068 3.61108