Orca 5.0.3 RELEASE 1 2 8s4p1d 4s 4s2p1d 2s 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 O H H H H H O H O H H H O H O H O H O H H O H H O H H 1 2 2 2 2 2 1 2 1 2 2 2 1 2 1 2 1 2 1 2 2 1 2 2 1 2 2 143.9946 AuxInfo=1/0/N:1;15;13;17;7;9;19;22;25/rA:27nOHHHHHOHOHHHOHOHOHOHHOHHOHH/rB:s1;s1;;;;;s7;;s9;s7;s9;s5;s13;s4;s15;s6;s17;;s19;s19;;s22;s22;;s25;s25;/rC:.3596,-2.2941,-.9903;1.1264,-2.0785,-.4225;-.4065,-2.2381,-.3928;-2.6485,1.1467,-.4897;-2.5224,-2.0733,1.1156;2.3121,1.3537,.0473;-2.0936,2.6605,.3624;-2.1858,3.349,-.3048;.5114,1.6422,.1531;.295,1.1422,-.6622;-1.1491,2.4098,.3229;.3852,.9903,.881;-1.811,-1.5619,.7169;-2.2458,-.8933,.1354;-2.7875,.3152,-.9866;-2.0029,.258,-1.5581;3.2246,.9994,.0287;3.624,1.3219,.8432;-.1775,.1181,-2.0643;.2628,.2509,-2.9092;.0726,-.788,-1.7598;.1989,-.2753,2.1108;.9728,-.7922,1.8366;-.558,-.7437,1.7073;2.4086,-1.5162,.7057;3.1578,-2.0854,.9074;2.7888,-.6509,.4324; Method DFT(GTOs) Exchange PBE PBE kappa parameter XKappa 1.024500 XMuePBE 0.123457 Correlation PBE PBE beta parameter CBetaPBE 0.030000 LDAOpt PW91-LDA PostSCFGGA off Hybrid DFT is turned on ScalHFX 0.420000 ScalDFX 0.580000 ScalDFC 1.000000 ScalLDAC 1.000000 Perturbative correction 0.000000 Density functional embedding theory OFF RI-approximation to the Coulomb term is turned on functions 639 RIJ-ON(X) (HFX calculated with O(N)) on functions 639 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 90 Dim 171 ENuc 611.8064179979 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 3.363e-02 Time for diagonalization 0.009 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.010 sec Total time needed 0.026 sec 0 1 pbeh-3c DEFGRID2 loosescf smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 cpcm smd true smdsolvent "WATER" 143.9946 AuxInfo=1/0/N:1;15;13;17;7;9;19;22;25/rA:27nOHHHHHOHOHHHOHOHOHOHHOHHOHH/rB:s1;s1;;;;;s7;;s9;s7;s9;s5;s13;s4;s15;s6;s17;;s19;s19;;s22;s22;;s25;s25;/rC:.3596,-2.2941,-.9903;1.1264,-2.0785,-.4225;-.4065,-2.2381,-.3928;-2.6485,1.1467,-.4897;-2.5224,-2.0733,1.1156;2.3121,1.3537,.0473;-2.0936,2.6605,.3624;-2.1858,3.349,-.3048;.5114,1.6422,.1531;.295,1.1422,-.6622;-1.1491,2.4098,.3229;.3852,.9903,.881;-1.811,-1.5619,.7169;-2.2458,-.8933,.1354;-2.7875,.3152,-.9866;-2.0029,.258,-1.5581;3.2246,.9994,.0287;3.624,1.3219,.8432;-.1775,.1181,-2.0643;.2628,.2509,-2.9092;.0726,-.788,-1.7598;.1989,-.2753,2.1108;.9728,-.7922,1.8366;-.558,-.7437,1.7073;2.4086,-1.5162,.7057;3.1578,-2.0854,.9074;2.7888,-.6509,.4324; 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 1942 GEPOL Volume 1042.7026 GEPOL Surface-area 816.5205 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.3s) Overall time for CPCM initialization 0.4s -686.59566534 611.80641800 -1298.40208333 -2165.73184905 867.32976572 -0.06777659 -1368.83837259 682.24270725 2.00638037 44.999874577522 44.999874577522 89.999749155044 -45.093694979905 -4.022712767485 -49.116407747391 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -530.2564 -530.2525 -530.2499 -530.1718 -530.0880 -530.0860 -529.9102 -529.8949 -529.8924 -30.5605 -30.3297 -30.2007 -30.1687 -29.9912 -29.9312 -29.7144 -29.5137 -29.4933 -16.2761 -16.1962 -16.0240 -15.9330 -15.8202 -15.7755 -15.7110 -15.6365 -15.5905 -13.4926 -13.1674 -12.5715 -12.5162 -12.3723 -12.0935 -11.9991 -11.8186 -11.3104 -10.2315 -10.1674 -10.1444 -10.0752 -9.9649 -9.9037 -9.8745 -9.8544 -9.8125 2.7597 3.9803 4.3301 4.6323 5.0300 5.8962 6.4684 6.5242 6.9324 8.0658 8.4242 8.6232 8.7720 9.1933 9.3948 9.4978 9.5855 9.7562 22.0995 22.6773 23.1682 23.2353 23.5524 23.6761 24.2756 24.4494 24.5715 25.1637 25.5550 25.7632 26.0895 26.2549 26.5681 26.7038 27.1642 27.3725 27.6844 28.2189 28.2894 28.8575 28.9221 29.5436 29.8594 30.1193 30.6657 31.3300 31.4757 31.7081 32.1622 32.4967 32.8808 32.9295 33.1965 33.7576 34.5212 34.8564 35.2554 36.7595 37.2969 37.3611 38.6015 39.5242 40.0972 46.7712 47.0296 48.0632 48.1778 48.2320 48.3532 48.4498 48.4569 48.4860 48.5296 48.6170 48.6323 48.6640 48.7044 48.7819 48.8225 48.8571 48.9362 49.0822 49.1888 49.2937 49.3764 49.3965 50.0097 50.1686 51.0729 51.4339 52.7230 53.4235 53.6756 53.9405 54.2469 54.6252 54.7160 55.1221 55.9619 67.6569 68.2396 68.6931 68.9312 69.2369 69.5525 69.8007 70.2127 71.3732 73.3856 73.6451 74.0785 74.1946 74.3187 74.7373 74.8178 75.3002 75.5091 687.4690 687.9313 691.0417 691.8892 694.1420 694.7553 695.2907 695.7404 696.6717 -0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 O H H H H H O H O H H H O H O H O H O H H O H H O H H -0.938741 0.457193 0.452339 0.448757 0.468424 0.458717 -0.909659 0.458757 -0.931458 0.459408 0.455570 0.453976 -0.900583 0.463730 -0.936571 0.452149 -0.906459 0.461438 -0.901647 0.468472 0.464452 -0.935394 0.448571 0.456464 -0.900490 0.468255 0.464330 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 O H H H H H O H O H H H O H O H O H O H H O H H O H H 8.9387 0.5428 0.5477 0.5512 0.5316 0.5413 8.9097 0.5412 8.9315 0.5406 0.5444 0.5460 8.9006 0.5363 8.9366 0.5479 8.9065 0.5386 8.9016 0.5315 0.5355 8.9354 0.5514 0.5435 8.9005 0.5317 0.5357 8.0000 1.0000 1.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 -0.9387 0.4572 0.4523 0.4488 0.4684 0.4587 -0.9097 0.4588 -0.9315 0.4594 0.4556 0.4540 -0.9006 0.4637 -0.9366 0.4521 -0.9065 0.4614 -0.9016 0.4685 0.4645 -0.9354 0.4486 0.4565 -0.9005 0.4683 0.4643 1.6073 0.8155 0.8143 0.8257 0.7659 0.8131 1.6279 0.7742 1.6526 0.8131 0.8164 0.8220 1.6780 0.8117 1.6076 0.8140 1.6374 0.7717 1.6772 0.7660 0.8106 1.6075 0.8161 0.8161 1.6747 0.7661 0.8094 1.6073 0.8155 0.8143 0.8257 0.7659 0.8131 1.6279 0.7742 1.6526 0.8131 0.8164 0.8220 1.6780 0.8117 1.6076 0.8140 1.6374 0.7717 1.6772 0.7660 0.8106 1.6075 0.8161 0.8161 1.6747 0.7661 0.8094 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.6827 0.7049 0.1759 0.1315 0.1090 0.1438 0.6832 0.7635 0.1374 0.6746 0.7757 0.6793 0.6694 0.1342 0.6545 0.1375 0.1649 0.6373 0.1315 0.1724 0.7067 0.1070 0.7728 0.1599 0.7633 0.6322 0.7165 0.6832 0.7637 0.6468 0 1 0 2 0 20 1 24 2 12 3 6 3 14 4 12 5 8 5 16 6 7 6 10 8 9 8 10 8 11 9 18 11 21 12 13 12 23 13 14 14 15 15 18 16 17 16 26 18 19 18 20 21 22 21 23 24 25 24 26 -0.010927177 -686.523573370944 1.34125 0.19105 1.53230 -0.24689 -0.05390 -0.30078 -0.28532 -0.04133 -0.32665 1.59534 4.05504 Orca 5.0.3 RELEASE 1 2 8s4p1d 4s 4s2p1d 2s 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 O H H H H H O H O H H H O H O H O H O H H O H H O H H 1 2 2 2 2 2 1 2 1 2 2 2 1 2 1 2 1 2 1 2 2 1 2 2 1 2 2 143.9946 AuxInfo=1/0/N:1;15;13;17;7;9;19;22;25/rA:27nOHHHHHOHOHHHOHOHOHOHHOHHOHH/rB:s1;s1;;;;;s7;;s9;s7;s9;s5;s13;s4;s15;s6;s17;;s19;s19;;s22;s22;;s25;s25;/rC:.3575,-2.2923,-.9915;1.1249,-2.0813,-.4229;-.4074,-2.2372,-.3926;-2.649,1.1459,-.4911;-2.5215,-2.0725,1.1173;2.3115,1.3539,.0498;-2.0963,2.6613,.3601;-2.1857,3.3446,-.3115;.5093,1.6436,.155;.2955,1.1421,-.6603;-1.1511,2.413,.3281;.384,.991,.8822;-1.8105,-1.5627,.7173;-2.2451,-.8934,.1368;-2.7862,.3121,-.9851;-2.0024,.2594,-1.5582;3.2225,.9964,.0277;3.6257,1.3202,.8392;-.1757,.1208,-2.0632;.2655,.2543,-2.9075;.0745,-.7855,-1.7592;.2022,-.2759,2.1099;.9745,-.7929,1.8316;-.5561,-.7441,1.7075;2.4075,-1.517,.7036;3.1555,-2.0842,.9137;2.7885,-.6525,.4295; Method DFT(GTOs) Exchange PBE PBE kappa parameter XKappa 1.024500 XMuePBE 0.123457 Correlation PBE PBE beta parameter CBetaPBE 0.030000 LDAOpt PW91-LDA PostSCFGGA off Hybrid DFT is turned on ScalHFX 0.420000 ScalDFX 0.580000 ScalDFC 1.000000 ScalLDAC 1.000000 Perturbative correction 0.000000 Density functional embedding theory OFF RI-approximation to the Coulomb term is turned on functions 639 RIJ-ON(X) (HFX calculated with O(N)) on functions 639 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 90 Dim 171 ENuc 611.9474422542 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 3.361e-02 Time for diagonalization 0.009 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.020 sec Total time needed 0.030 sec 0 1 pbeh-3c DEFGRID2 loosescf smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 cpcm smd true smdsolvent "WATER" 143.9946 AuxInfo=1/0/N:1;15;13;17;7;9;19;22;25/rA:27nOHHHHHOHOHHHOHOHOHOHHOHHOHH/rB:s1;s1;;;;;s7;;s9;s7;s9;s5;s13;s4;s15;s6;s17;;s19;s19;;s22;s22;;s25;s25;/rC:.3575,-2.2923,-.9915;1.1249,-2.0813,-.4229;-.4074,-2.2372,-.3926;-2.649,1.1459,-.4911;-2.5215,-2.0725,1.1173;2.3115,1.3539,.0498;-2.0963,2.6613,.3601;-2.1857,3.3446,-.3115;.5093,1.6436,.155;.2955,1.1421,-.6603;-1.1511,2.413,.3281;.384,.991,.8822;-1.8105,-1.5627,.7173;-2.2451,-.8934,.1368;-2.7862,.3121,-.9851;-2.0024,.2594,-1.5582;3.2225,.9964,.0277;3.6257,1.3202,.8392;-.1757,.1208,-2.0632;.2655,.2543,-2.9075;.0745,-.7855,-1.7592;.2022,-.2759,2.1099;.9745,-.7929,1.8316;-.5561,-.7441,1.7075;2.4075,-1.517,.7036;3.1555,-2.0842,.9137;2.7885,-.6525,.4295; 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 1940 GEPOL Volume 1042.4445 GEPOL Surface-area 816.2740 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.3s) Overall time for CPCM initialization 0.4s -686.59573433 611.94744225 -1298.54317659 -2166.01862608 867.47544950 -0.06764952 -1368.84629710 682.25056277 2.00636888 44.999876789041 44.999876789041 89.999753578083 -45.094585029976 -4.022849714531 -49.117434744507 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -530.2567 -530.2509 -530.2472 -530.1807 -530.0888 -530.0826 -529.9094 -529.8966 -529.8885 -30.5633 -30.3357 -30.2035 -30.1702 -29.9944 -29.9353 -29.7168 -29.5131 -29.4943 -16.2774 -16.1990 -16.0269 -15.9358 -15.8153 -15.7740 -15.7111 -15.6330 -15.5848 -13.4984 -13.1692 -12.5781 -12.5197 -12.3760 -12.0970 -11.9997 -11.8219 -11.3096 -10.2343 -10.1675 -10.1443 -10.0769 -9.9685 -9.9029 -9.8733 -9.8546 -9.8096 2.7633 3.9845 4.3341 4.6360 5.0337 5.8988 6.4736 6.5274 6.9409 8.0691 8.4250 8.6212 8.7759 9.1927 9.3976 9.5066 9.5895 9.7596 22.0945 22.6668 23.1618 23.2280 23.5498 23.6778 24.2722 24.4439 24.5698 25.1589 25.5532 25.7661 26.0969 26.2540 26.5831 26.7023 27.1737 27.3776 27.6887 28.2239 28.2914 28.8648 28.9296 29.5526 29.8690 30.1147 30.6780 31.3309 31.4817 31.7234 32.1601 32.4984 32.8735 32.9271 33.1997 33.7716 34.5232 34.8606 35.2574 36.7541 37.2965 37.3718 38.5932 39.5256 40.0941 46.7708 47.0269 48.0623 48.1718 48.2307 48.3499 48.4465 48.4537 48.4817 48.5267 48.6151 48.6309 48.6620 48.7051 48.7794 48.8224 48.8578 48.9362 49.0851 49.1865 49.2812 49.3714 49.3918 50.0061 50.1709 51.0690 51.4326 52.7212 53.4286 53.6755 53.9372 54.2713 54.6170 54.7012 55.1228 55.9640 67.6504 68.2339 68.6994 68.9414 69.2407 69.5769 69.8181 70.2424 71.4034 73.3723 73.6612 74.0973 74.1944 74.3153 74.7532 74.8129 75.3128 75.5144 687.4723 687.9321 691.0537 691.8773 694.1383 694.7712 695.2929 695.7480 696.6802 0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 O H H H H H O H O H H H O H O H O H O H H O H H O H H -0.938732 0.457278 0.452393 0.448782 0.468337 0.458665 -0.909576 0.458767 -0.931646 0.459247 0.455600 0.453889 -0.900823 0.463896 -0.936311 0.452109 -0.906315 0.461515 -0.901696 0.468427 0.464522 -0.935508 0.448520 0.456351 -0.900546 0.468264 0.464590 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 O H H H H H O H O H H H O H O H O H O H H O H H O H H 8.9387 0.5427 0.5476 0.5512 0.5317 0.5413 8.9096 0.5412 8.9316 0.5408 0.5444 0.5461 8.9008 0.5361 8.9363 0.5479 8.9063 0.5385 8.9017 0.5316 0.5355 8.9355 0.5515 0.5436 8.9005 0.5317 0.5354 8.0000 1.0000 1.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 -0.9387 0.4573 0.4524 0.4488 0.4683 0.4587 -0.9096 0.4588 -0.9316 0.4592 0.4556 0.4539 -0.9008 0.4639 -0.9363 0.4521 -0.9063 0.4615 -0.9017 0.4684 0.4645 -0.9355 0.4485 0.4564 -0.9005 0.4683 0.4646 1.6074 0.8154 0.8142 0.8256 0.7659 0.8131 1.6281 0.7742 1.6523 0.8133 0.8164 0.8221 1.6777 0.8116 1.6081 0.8140 1.6376 0.7716 1.6771 0.7661 0.8105 1.6074 0.8163 0.8162 1.6749 0.7661 0.8091 1.6074 0.8154 0.8142 0.8256 0.7659 0.8131 1.6281 0.7742 1.6523 0.8133 0.8164 0.8221 1.6777 0.8116 1.6081 0.8140 1.6376 0.7716 1.6771 0.7661 0.8105 1.6074 0.8163 0.8162 1.6749 0.7661 0.8091 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.6828 0.7048 0.1760 0.1313 0.1092 0.1437 0.6832 0.7636 0.1373 0.6748 0.7757 0.6796 0.6694 0.1340 0.6545 0.1377 0.1651 0.6369 0.1313 0.1727 0.7069 0.1068 0.7728 0.1600 0.7633 0.6320 0.7160 0.6834 0.7637 0.6464 0 1 0 2 0 20 1 24 2 12 3 6 3 14 4 12 5 8 5 16 6 7 6 10 8 9 8 10 8 11 9 18 11 21 12 13 12 23 13 14 14 15 15 18 16 17 16 26 18 19 18 20 21 22 21 23 24 25 24 26 -0.010931085 -686.523606066554 1.34961 0.19198 1.54159 -0.24285 -0.05366 -0.29650 -0.27887 -0.04266 -0.32153 1.60243 4.07307 Orca 5.0.3 RELEASE 1 2 8s4p1d 4s 4s2p1d 2s 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 O H H H H H O H O H H H O H O H O H O H H O H H O H H 1 2 2 2 2 2 1 2 1 2 2 2 1 2 1 2 1 2 1 2 2 1 2 2 1 2 2 143.9946 AuxInfo=1/0/N:1;15;13;17;7;9;19;22;25/rA:27nOHHHHHOHOHHHOHOHOHOHHOHHOHH/rB:s1;s1;;;;;s7;;s9;s7;s9;s5;s13;s4;s15;s6;s17;;s19;s19;;s22;s22;;s25;s25;/rC:.3536,-2.2904,-.9939;1.1217,-2.0814,-.4256;-.4098,-2.2335,-.3932;-2.6461,1.1416,-.4882;-2.5198,-2.0709,1.1206;2.3115,1.3503,.048;-2.1002,2.6636,.3563;-2.1917,3.3388,-.322;.5079,1.647,.1612;.292,1.1467,-.6547;-1.1552,2.416,.3233;.3824,.9923,.8863;-1.8097,-1.5623,.7188;-2.2446,-.8955,.1353;-2.7855,.3084,-.9831;-1.9997,.2581,-1.5542;3.2211,.9902,.0242;3.6258,1.3152,.8341;-.1695,.1272,-2.0586;.2733,.2614,-2.902;.0757,-.7818,-1.7577;.2084,-.2777,2.1084;.9797,-.7935,1.8239;-.5506,-.7464,1.7069;2.4043,-1.5186,.7018;3.1504,-2.0834,.9234;2.7866,-.6546,.427; Method DFT(GTOs) Exchange PBE PBE kappa parameter XKappa 1.024500 XMuePBE 0.123457 Correlation PBE PBE beta parameter CBetaPBE 0.030000 LDAOpt PW91-LDA PostSCFGGA off Hybrid DFT is turned on ScalHFX 0.420000 ScalDFX 0.580000 ScalDFC 1.000000 ScalLDAC 1.000000 Perturbative correction 0.000000 Density functional embedding theory OFF RI-approximation to the Coulomb term is turned on functions 639 RIJ-ON(X) (HFX calculated with O(N)) on functions 639 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 90 Dim 171 ENuc 612.1624413090 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 3.352e-02 Time for diagonalization 0.010 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.020 sec Total time needed 0.030 sec 0 1 pbeh-3c DEFGRID2 loosescf smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 cpcm smd true smdsolvent "WATER" 143.9946 AuxInfo=1/0/N:1;15;13;17;7;9;19;22;25/rA:27nOHHHHHOHOHHHOHOHOHOHHOHHOHH/rB:s1;s1;;;;;s7;;s9;s7;s9;s5;s13;s4;s15;s6;s17;;s19;s19;;s22;s22;;s25;s25;/rC:.3536,-2.2904,-.9939;1.1217,-2.0814,-.4256;-.4098,-2.2335,-.3932;-2.6461,1.1416,-.4882;-2.5198,-2.0709,1.1206;2.3115,1.3503,.048;-2.1002,2.6636,.3563;-2.1917,3.3388,-.322;.5079,1.647,.1612;.292,1.1467,-.6547;-1.1552,2.416,.3233;.3824,.9923,.8863;-1.8097,-1.5623,.7188;-2.2446,-.8955,.1353;-2.7855,.3084,-.9831;-1.9997,.2581,-1.5542;3.2211,.9902,.0242;3.6258,1.3152,.8341;-.1695,.1272,-2.0586;.2733,.2614,-2.902;.0757,-.7818,-1.7577;.2084,-.2777,2.1084;.9797,-.7935,1.8239;-.5506,-.7464,1.7069;2.4043,-1.5186,.7018;3.1504,-2.0834,.9234;2.7866,-.6546,.427; 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 1936 GEPOL Volume 1042.0324 GEPOL Surface-area 815.9546 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.3s) Overall time for CPCM initialization 0.4s -686.59584296 612.16244131 -1298.75828427 -2166.42846860 867.67018434 -0.06778671 -1368.84986965 682.25402669 2.00636393 44.999879652503 44.999879652503 89.999759305006 -45.095031047021 -4.023005728681 -49.118036775702 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -530.2567 -530.2472 -530.2454 -530.1855 -530.0893 -530.0733 -529.9107 -529.9068 -529.8848 -30.5664 -30.3427 -30.2046 -30.1720 -29.9969 -29.9399 -29.7215 -29.5109 -29.4942 -16.2790 -16.2028 -16.0282 -15.9359 -15.8103 -15.7719 -15.7086 -15.6269 -15.5738 -13.5054 -13.1743 -12.5840 -12.5255 -12.3779 -12.1044 -12.0016 -11.8275 -11.3126 -10.2357 -10.1682 -10.1439 -10.0767 -9.9707 -9.9054 -9.8741 -9.8566 -9.8055 2.7653 3.9875 4.3373 4.6398 5.0385 5.9076 6.4791 6.5286 6.9553 8.0785 8.4270 8.6213 8.7830 9.1987 9.4036 9.5192 9.5946 9.7649 22.0883 22.6645 23.1524 23.2048 23.5517 23.6740 24.2679 24.4382 24.5697 25.1521 25.5472 25.7763 26.1086 26.2605 26.5929 26.7092 27.1808 27.3822 27.6979 28.2329 28.2967 28.8762 28.9271 29.5559 29.8868 30.1198 30.6943 31.3376 31.4971 31.7527 32.1701 32.5005 32.8665 32.9335 33.2046 33.7992 34.5305 34.8756 35.2668 36.7720 37.3121 37.3950 38.5988 39.5290 40.1122 46.7734 47.0290 48.0587 48.1636 48.2304 48.3444 48.4404 48.4512 48.4827 48.5274 48.6140 48.6303 48.6595 48.7016 48.7826 48.8223 48.8585 48.9357 49.0852 49.1878 49.2744 49.3708 49.3886 49.9968 50.1650 51.0575 51.4343 52.7217 53.4278 53.6764 53.9460 54.3101 54.6100 54.6880 55.1351 55.9593 67.6564 68.2369 68.7192 68.9801 69.2419 69.6032 69.8347 70.2803 71.4619 73.3685 73.6544 74.0964 74.2220 74.3232 74.7728 74.7963 75.3455 75.5324 687.4791 687.9370 691.0897 691.8895 694.1418 694.8006 695.3077 695.7694 696.7026 -0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 O H H H H H O H O H H H O H O H O H O H H O H H O H H -0.938686 0.457330 0.452429 0.448697 0.468262 0.458494 -0.909388 0.458766 -0.931966 0.459202 0.455502 0.453645 -0.901050 0.464082 -0.935760 0.452010 -0.905884 0.461646 -0.901847 0.468455 0.464568 -0.935972 0.448530 0.456145 -0.900505 0.468345 0.464948 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 O H H H H H O H O H H H O H O H O H O H H O H H O H H 8.9387 0.5427 0.5476 0.5513 0.5317 0.5415 8.9094 0.5412 8.9320 0.5408 0.5445 0.5464 8.9010 0.5359 8.9358 0.5480 8.9059 0.5384 8.9018 0.5315 0.5354 8.9360 0.5515 0.5439 8.9005 0.5317 0.5351 8.0000 1.0000 1.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 -0.9387 0.4573 0.4524 0.4487 0.4683 0.4585 -0.9094 0.4588 -0.9320 0.4592 0.4555 0.4536 -0.9010 0.4641 -0.9358 0.4520 -0.9059 0.4616 -0.9018 0.4685 0.4646 -0.9360 0.4485 0.4561 -0.9005 0.4683 0.4649 1.6076 0.8153 0.8143 0.8256 0.7660 0.8133 1.6284 0.7741 1.6518 0.8133 0.8165 0.8224 1.6775 0.8114 1.6089 0.8139 1.6383 0.7715 1.6769 0.7661 0.8104 1.6071 0.8167 0.8163 1.6755 0.7660 0.8087 1.6076 0.8153 0.8143 0.8256 0.7660 0.8133 1.6284 0.7741 1.6518 0.8133 0.8165 0.8224 1.6775 0.8114 1.6089 0.8139 1.6383 0.7715 1.6769 0.7661 0.8104 1.6071 0.8167 0.8163 1.6755 0.7660 0.8087 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.6830 0.7044 0.1763 0.1309 0.1096 0.1438 0.6832 0.7636 0.1371 0.6752 0.7757 0.6798 0.6691 0.1341 0.6545 0.1380 0.1655 0.6363 0.1312 0.1731 0.7073 0.1065 0.7727 0.1605 0.7633 0.6317 0.7147 0.6837 0.1008 0.7636 0.6455 0 1 0 2 0 20 1 24 2 12 3 6 3 14 4 12 5 8 5 16 6 7 6 10 8 9 8 10 8 11 9 18 11 21 12 13 12 23 13 14 14 15 15 18 16 17 16 26 18 19 18 20 21 22 21 23 22 24 24 25 24 26 -0.010942116 -686.523623359989 1.34904 0.19387 1.54291 -0.24603 -0.05416 -0.30019 -0.28207 -0.04470 -0.32676 1.60544 4.08071 Orca 5.0.3 RELEASE 1 2 8s4p1d 4s 4s2p1d 2s 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 O H H H H H O H O H H H O H O H O H O H H O H H O H H 1 2 2 2 2 2 1 2 1 2 2 2 1 2 1 2 1 2 1 2 2 1 2 2 1 2 2 143.9946 AuxInfo=1/0/N:1;15;13;17;7;9;19;22;25/rA:27nOHHHHHOHOHHHOHOHOHOHHOHHOHH/rB:s1;s1;;;;;s7;;s9;s7;s9;s5;s13;s4;s15;s6;s17;;s19;s19;;s22;s22;;s25;s25;/rC:.3536,-2.2904,-.9939;1.1217,-2.0814,-.4256;-.4098,-2.2335,-.3932;-2.6461,1.1416,-.4882;-2.5198,-2.0709,1.1206;2.3115,1.3503,.048;-2.1002,2.6636,.3563;-2.1917,3.3388,-.322;.5079,1.647,.1612;.292,1.1467,-.6547;-1.1552,2.416,.3233;.3824,.9923,.8863;-1.8097,-1.5623,.7188;-2.2446,-.8955,.1353;-2.7855,.3084,-.9831;-1.9997,.2581,-1.5542;3.2211,.9902,.0242;3.6258,1.3152,.8341;-.1695,.1272,-2.0586;.2733,.2614,-2.902;.0757,-.7818,-1.7577;.2084,-.2777,2.1084;.9797,-.7935,1.8239;-.5506,-.7464,1.7069;2.4043,-1.5186,.7018;3.1504,-2.0834,.9234;2.7866,-.6546,.427; Method DFT(GTOs) Exchange PBE PBE kappa parameter XKappa 1.024500 XMuePBE 0.123457 Correlation PBE PBE beta parameter CBetaPBE 0.030000 LDAOpt PW91-LDA PostSCFGGA off Hybrid DFT is turned on ScalHFX 0.420000 ScalDFX 0.580000 ScalDFC 1.000000 ScalLDAC 1.000000 Perturbative correction 0.000000 Density functional embedding theory OFF RI-approximation to the Coulomb term is turned on functions 639 RIJ-ON(X) (HFX calculated with O(N)) on functions 639 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 90 Dim 171 ENuc 612.1624413090 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 3.352e-02 Time for diagonalization 0.012 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.023 sec Total time needed 0.038 sec 0 1 pbeh-3c DEFGRID2 loosescf smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 cpcm smd true smdsolvent "WATER" 143.9946 AuxInfo=1/0/N:1;15;13;17;7;9;19;22;25/rA:27nOHHHHHOHOHHHOHOHOHOHHOHHOHH/rB:s1;s1;;;;;s7;;s9;s7;s9;s5;s13;s4;s15;s6;s17;;s19;s19;;s22;s22;;s25;s25;/rC:.3536,-2.2904,-.9939;1.1217,-2.0814,-.4256;-.4098,-2.2335,-.3932;-2.6461,1.1416,-.4882;-2.5198,-2.0709,1.1206;2.3115,1.3503,.048;-2.1002,2.6636,.3563;-2.1917,3.3388,-.322;.5079,1.647,.1612;.292,1.1467,-.6547;-1.1552,2.416,.3233;.3824,.9923,.8863;-1.8097,-1.5623,.7188;-2.2446,-.8955,.1353;-2.7855,.3084,-.9831;-1.9997,.2581,-1.5542;3.2211,.9902,.0242;3.6258,1.3152,.8341;-.1695,.1272,-2.0586;.2733,.2614,-2.902;.0757,-.7818,-1.7577;.2084,-.2777,2.1084;.9797,-.7935,1.8239;-.5506,-.7464,1.7069;2.4043,-1.5186,.7018;3.1504,-2.0834,.9234;2.7866,-.6546,.427; 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 1936 GEPOL Volume 1042.0324 GEPOL Surface-area 815.9546 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.3s) Overall time for CPCM initialization 0.3s -686.59584232 612.16244131 -1298.75828363 -2166.42875906 867.67047543 -0.06778814 -1368.84999827 682.25415595 2.00636374 44.999879651441 44.999879651441 89.999759302881 -45.095032135928 -4.023006153159 -49.118038289086 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -530.2558 -530.2473 -530.2444 -530.1831 -530.0866 -530.0768 -529.9112 -529.9081 -529.8864 -30.5663 -30.3424 -30.2042 -30.1718 -29.9965 -29.9398 -29.7216 -29.5111 -29.4945 -16.2788 -16.2028 -16.0281 -15.9352 -15.8107 -15.7715 -15.7085 -15.6269 -15.5739 -13.5054 -13.1746 -12.5838 -12.5256 -12.3777 -12.1044 -12.0014 -11.8276 -11.3126 -10.2352 -10.1680 -10.1434 -10.0764 -9.9700 -9.9056 -9.8744 -9.8570 -9.8057 2.7655 3.9877 4.3377 4.6400 5.0388 5.9076 6.4792 6.5287 6.9552 8.0784 8.4270 8.6214 8.7828 9.1985 9.4037 9.5190 9.5945 9.7649 22.0882 22.6645 23.1524 23.2048 23.5519 23.6742 24.2680 24.4381 24.5697 25.1521 25.5473 25.7762 26.1089 26.2612 26.5931 26.7094 27.1807 27.3822 27.6980 28.2329 28.2968 28.8762 28.9274 29.5561 29.8869 30.1199 30.6945 31.3378 31.4971 31.7527 32.1701 32.5008 32.8669 32.9338 33.2050 33.7992 34.5307 34.8757 35.2668 36.7721 37.3120 37.3949 38.5986 39.5286 40.1123 46.7734 47.0291 48.0587 48.1639 48.2302 48.3445 48.4404 48.4512 48.4829 48.5275 48.6141 48.6307 48.6597 48.7013 48.7825 48.8224 48.8583 48.9360 49.0849 49.1878 49.2745 49.3708 49.3890 49.9968 50.1647 51.0574 51.4344 52.7218 53.4278 53.6765 53.9460 54.3104 54.6101 54.6879 55.1351 55.9593 67.6567 68.2372 68.7194 68.9801 69.2419 69.6035 69.8347 70.2806 71.4615 73.3688 73.6552 74.0965 74.2221 74.3230 74.7727 74.7962 75.3450 75.5323 687.4794 687.9372 691.0896 691.8910 694.1426 694.8003 695.3075 695.7684 696.7013 -0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 O H H H H H O H O H H H O H O H O H O H H O H H O H H -0.938685 0.457329 0.452433 0.448701 0.468264 0.458466 -0.909342 0.458761 -0.932043 0.459218 0.455488 0.453675 -0.901044 0.464096 -0.935773 0.452000 -0.905835 0.461654 -0.901846 0.468456 0.464565 -0.936034 0.448551 0.456128 -0.900492 0.468359 0.464950 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 O H H H H H O H O H H H O H O H O H O H H O H H O H H 8.9387 0.5427 0.5476 0.5513 0.5317 0.5415 8.9093 0.5412 8.9320 0.5408 0.5445 0.5463 8.9010 0.5359 8.9358 0.5480 8.9058 0.5383 8.9018 0.5315 0.5354 8.9360 0.5514 0.5439 8.9005 0.5316 0.5351 8.0000 1.0000 1.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 -0.9387 0.4573 0.4524 0.4487 0.4683 0.4585 -0.9093 0.4588 -0.9320 0.4592 0.4555 0.4537 -0.9010 0.4641 -0.9358 0.4520 -0.9058 0.4617 -0.9018 0.4685 0.4646 -0.9360 0.4486 0.4561 -0.9005 0.4684 0.4649 1.6076 0.8153 0.8143 0.8256 0.7660 0.8133 1.6285 0.7742 1.6517 0.8133 0.8165 0.8224 1.6775 0.8114 1.6089 0.8139 1.6384 0.7715 1.6769 0.7661 0.8104 1.6070 0.8167 0.8163 1.6756 0.7660 0.8087 1.6076 0.8153 0.8143 0.8256 0.7660 0.8133 1.6285 0.7742 1.6517 0.8133 0.8165 0.8224 1.6775 0.8114 1.6089 0.8139 1.6384 0.7715 1.6769 0.7661 0.8104 1.6070 0.8167 0.8163 1.6756 0.7660 0.8087 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 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