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 O H H H H H O H O H H H O H O H O H 1 2 2 2 2 2 1 2 1 2 2 2 1 2 1 2 1 2 95.9964 AuxInfo=1/0/N:1;15;13;17;7;9/rA:18nOHHHHHOHOHHHOHOHOH/rB:s1;s1;;;;;s7;;s9;s7;s9;s5;s13;s4;s15;s6;s17;/rC:-2.1585,1.2063,1.1314;-1.8581,.2708,1.1841;-1.931,1.5768,1.9898;-.4088,2.6799,-1.0651;-.7928,-.9271,-1.4805;1.3371,.5053,1.0517;-1.1102,-1.2949,1.121;-1.2921,-1.7904,1.9232;2.197,-1.3658,-1.2323;1.3465,-1.0534,-1.607;-.1706,-1.0246,1.2007;2.8452,-.74,-1.5615;-.2118,-.3665,-2.0172;-.1909,.4836,-1.5176;-.1099,1.9276,-.511;-.8719,1.7379,.081;1.4893,-.4284,1.2363;1.8295,-.7799,.385; 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 426 RIJ-ON(X) (HFX calculated with O(N)) on functions 426 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 60 Dim 114 ENuc 295.4183940634 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 3.544e-02 Time for diagonalization 0.003 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.006 sec Total time needed 0.010 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" 95.9964 AuxInfo=1/0/N:1;15;13;17;7;9/rA:18nOHHHHHOHOHHHOHOHOH/rB:s1;s1;;;;;s7;;s9;s7;s9;s5;s13;s4;s15;s6;s17;/rC:-2.1585,1.2063,1.1314;-1.8581,.2708,1.1841;-1.931,1.5768,1.9898;-.4088,2.6799,-1.0651;-.7928,-.9271,-1.4805;1.3371,.5053,1.0517;-1.1102,-1.2949,1.121;-1.2921,-1.7904,1.9232;2.197,-1.3658,-1.2323;1.3465,-1.0534,-1.607;-.1706,-1.0246,1.2007;2.8452,-.74,-1.5615;-.2118,-.3665,-2.0172;-.1909,.4836,-1.5176;-.1099,1.9276,-.511;-.8719,1.7379,.081;1.4893,-.4284,1.2363;1.8295,-.7799,.385; 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 1327 GEPOL Volume 714.5676 GEPOL Surface-area 600.4244 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.2s -457.71395606 295.41839406 -753.13235012 -1219.08176180 465.94941168 -0.05487016 -912.55636662 454.84241056 2.00631328 30.000082856001 30.000082856001 60.000165712003 -30.063563090506 -2.675761311742 -32.739324402249 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 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 -530.1139 -530.1044 -530.0641 -530.0513 -530.0487 -530.0241 -30.4435 -30.2107 -30.1246 -29.7864 -29.7587 -29.5124 -16.0483 -15.9407 -15.7854 -15.7285 -15.6787 -15.6278 -13.0499 -12.6171 -12.5004 -12.1994 -12.1173 -11.7021 -10.0633 -10.0175 -9.9696 -9.9487 -9.9186 -9.8389 2.8260 4.4679 4.5464 5.1113 5.3533 6.0158 7.9608 8.1128 8.2302 9.2247 9.4394 9.6565 22.1031 22.6350 23.3283 23.6651 23.8550 24.9389 25.2851 25.3442 25.5962 26.2311 26.6758 27.1187 27.2218 27.6457 28.3378 28.5750 29.2571 29.8648 31.0747 31.3823 31.6120 32.4893 32.6861 33.2063 33.5203 33.9769 35.5323 36.3291 37.2121 38.9970 45.9176 48.0390 48.1661 48.2271 48.3122 48.4322 48.5484 48.6229 48.7141 48.7726 48.8617 48.9298 49.0017 49.1619 49.3364 49.3729 49.5114 49.7416 50.7458 52.2245 53.1330 54.0753 54.2748 54.9158 67.8643 68.1787 68.5904 68.9650 69.1360 69.6505 73.9709 74.3346 74.4436 74.7054 74.8070 74.9703 686.2023 690.4910 690.9699 694.9534 695.0135 696.0411 -0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 O H H H H H O H O H H H O H O H O H -0.914799 0.460410 0.457903 0.460104 0.451868 0.450428 -0.912066 0.461252 -0.914518 0.457415 0.457722 0.457589 -0.915480 0.455659 -0.912100 0.458614 -0.915284 0.455283 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 O H H H H H O H O H H H O H O H O H 8.9148 0.5396 0.5421 0.5399 0.5481 0.5496 8.9121 0.5387 8.9145 0.5426 0.5423 0.5424 8.9155 0.5443 8.9121 0.5414 8.9153 0.5447 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 -0.9148 0.4604 0.4579 0.4601 0.4519 0.4504 -0.9121 0.4613 -0.9145 0.4574 0.4577 0.4576 -0.9155 0.4557 -0.9121 0.4586 -0.9153 0.4553 1.6269 0.8140 0.7748 0.7731 0.7873 0.7909 1.6342 0.7719 1.6267 0.8180 0.8179 0.7750 1.6245 0.8204 1.6348 0.8160 1.6247 0.8210 1.6269 0.8140 0.7748 0.7731 0.7873 0.7909 1.6342 0.7719 1.6267 0.8180 0.8179 0.7750 1.6245 0.8204 1.6348 0.8160 1.6247 0.8210 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.6581 0.7758 0.1619 0.1563 0.7729 0.7695 0.7677 0.7721 0.6564 0.6611 0.7764 0.1586 0.1563 0.1582 0.6629 0.1559 0.6522 0.6631 0 1 0 2 0 15 1 6 3 14 4 12 5 16 6 7 6 10 8 9 8 11 8 17 9 12 10 16 12 13 13 14 14 15 16 17 -0.005938775 -457.674745411956 -0.29130 -0.03276 -0.32405 1.31721 0.02736 1.34457 0.93851 0.03505 0.97356 1.69136 4.29910 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 O H H H H H O H O H H H O H O H O H 1 2 2 2 2 2 1 2 1 2 2 2 1 2 1 2 1 2 95.9964 AuxInfo=1/0/N:1;15;13;17;7;9/rA:18nOHHHHHOHOHHHOHOHOH/rB:s1;s1;;;;;s7;;s9;s7;s9;s5;s13;s4;s15;s6;s17;/rC:-2.156,1.2052,1.1309;-1.859,.2683,1.1825;-1.93,1.5749,1.9899;-.4168,2.6754,-1.0628;-.7978,-.9193,-1.488;1.3408,.5014,1.0604;-1.1109,-1.295,1.1286;-1.2901,-1.7857,1.9361;2.1947,-1.366,-1.2342;1.3466,-1.0356,-1.6059;-.1658,-1.0326,1.1938;2.8543,-.7447,-1.557;-.2195,-.3659,-2.0244;-.1751,.4796,-1.5221;-.1208,1.9283,-.5294;-.8687,1.7482,.0851;1.4925,-.4319,1.2422;1.8198,-.7874,.3862; 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 426 RIJ-ON(X) (HFX calculated with O(N)) on functions 426 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 60 Dim 114 ENuc 295.1893766366 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 3.547e-02 Time for diagonalization 0.004 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.006 sec Total time needed 0.011 sec 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" 95.9964 AuxInfo=1/0/N:1;15;13;17;7;9/rA:18nOHHHHHOHOHHHOHOHOH/rB:s1;s1;;;;;s7;;s9;s7;s9;s5;s13;s4;s15;s6;s17;/rC:-2.156,1.2052,1.1309;-1.859,.2683,1.1825;-1.93,1.5749,1.9899;-.4168,2.6754,-1.0628;-.7978,-.9193,-1.488;1.3408,.5014,1.0604;-1.1109,-1.295,1.1286;-1.2901,-1.7857,1.9361;2.1947,-1.366,-1.2342;1.3466,-1.0356,-1.6059;-.1658,-1.0326,1.1938;2.8543,-.7447,-1.557;-.2195,-.3659,-2.0244;-.1751,.4796,-1.5221;-.1208,1.9283,-.5294;-.8687,1.7482,.0851;1.4925,-.4319,1.2422;1.8198,-.7874,.3862; 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 1325 GEPOL Volume 714.0940 GEPOL Surface-area 601.1696 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.3s) Overall time for CPCM initialization 0.4s -457.71429249 295.18937664 -752.90366913 -1218.59462948 465.69096035 -0.05505047 -912.58217339 454.86788090 2.00625767 30.000074184686 30.000074184686 60.000148369372 -30.067056611249 -2.675957204049 -32.743013815298 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 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 -530.1064 -530.1024 -530.0575 -530.0564 -530.0440 -530.0303 -30.4474 -30.2004 -30.1611 -29.8008 -29.7677 -29.5389 -16.0554 -15.9412 -15.8099 -15.7469 -15.7267 -15.6615 -13.0528 -12.6051 -12.5145 -12.1966 -12.1082 -11.7022 -10.0709 -10.0154 -9.9738 -9.9433 -9.9259 -9.8519 2.8401 4.4586 4.6003 5.1461 5.3513 6.0359 7.9451 8.1715 8.2178 9.2187 9.4356 9.6413 22.1302 22.6453 23.3347 23.6792 23.9140 24.9313 25.3329 25.3472 25.6461 26.1989 26.6945 27.1464 27.2204 27.6124 28.3396 28.5004 29.2691 29.8321 31.0553 31.3586 31.6441 32.4678 32.6886 33.1947 33.5217 34.0636 35.5027 36.2515 37.2095 39.0187 45.9359 48.0369 48.1620 48.2268 48.3052 48.4495 48.5159 48.6219 48.7106 48.7442 48.8171 48.9333 49.0002 49.1587 49.3354 49.3604 49.5129 49.7110 50.7557 52.2174 53.1615 54.0681 54.2622 54.9204 67.8814 68.3000 68.6610 69.1348 69.3606 69.5972 73.8975 74.4183 74.4489 74.6756 74.8296 75.0395 686.2191 690.4725 690.9703 694.9449 695.0341 695.9925 -0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 O H H H H H O H O H H H O H O H O H -0.915081 0.460499 0.457852 0.460482 0.452241 0.450860 -0.912234 0.461287 -0.914387 0.457111 0.457617 0.457614 -0.916123 0.456731 -0.913266 0.458490 -0.915031 0.455339 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 O H H H H H O H O H H H O H O H O H 8.9151 0.5395 0.5421 0.5395 0.5478 0.5491 8.9122 0.5387 8.9144 0.5429 0.5424 0.5424 8.9161 0.5433 8.9133 0.5415 8.9150 0.5447 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 -0.9151 0.4605 0.4579 0.4605 0.4522 0.4509 -0.9122 0.4613 -0.9144 0.4571 0.4576 0.4576 -0.9161 0.4567 -0.9133 0.4585 -0.9150 0.4553 1.6267 0.8140 0.7748 0.7723 0.7868 0.7901 1.6337 0.7719 1.6266 0.8180 0.8179 0.7751 1.6241 0.8196 1.6329 0.8162 1.6251 0.8209 1.6267 0.8140 0.7748 0.7723 0.7868 0.7901 1.6337 0.7719 1.6266 0.8180 0.8179 0.7751 1.6241 0.8196 1.6329 0.8162 1.6251 0.8209 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.6577 0.7757 0.1620 0.1567 0.7724 0.7697 0.7683 0.7720 0.6561 0.6605 0.7763 0.1588 0.1567 0.1584 0.6622 0.1555 0.6528 0.6626 0 1 0 2 0 15 1 6 3 14 4 12 5 16 6 7 6 10 8 9 8 11 8 17 9 12 10 16 12 13 13 14 14 15 16 17 -0.005928399 -457.675292828553 -0.25116 -0.03362 -0.28478 1.32625 0.02779 1.35404 0.97475 0.03530 1.01005 1.71311 4.35437 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 O H H H H H O H O H H H O H O H O H 1 2 2 2 2 2 1 2 1 2 2 2 1 2 1 2 1 2 95.9964 AuxInfo=1/0/N:1;15;13;17;7;9/rA:18nOHHHHHOHOHHHOHOHOH/rB:s1;s1;;;;;s7;;s9;s7;s9;s5;s13;s4;s15;s6;s17;/rC:-2.1517,1.2033,1.1334;-1.8526,.2667,1.1839;-1.9257,1.5738,1.992;-.4208,2.677,-1.0689;-.7989,-.9167,-1.5039;1.3501,.4931,1.0782;-1.1093,-1.2976,1.1318;-1.2924,-1.7814,1.9431;2.1934,-1.3651,-1.2333;1.3459,-1.0342,-1.6076;-.1661,-1.0284,1.2018;2.8557,-.7449,-1.5546;-.2146,-.3592,-2.0268;-.1832,.4853,-1.5245;-.128,1.9341,-.5363;-.8797,1.7455,.0701;1.4945,-.4436,1.2466;1.8214,-.7905,.3869; 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 426 RIJ-ON(X) (HFX calculated with O(N)) on functions 426 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 60 Dim 114 ENuc 295.0508629338 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 3.526e-02 Time for diagonalization 0.005 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.006 sec Total time needed 0.011 sec 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" 95.9964 AuxInfo=1/0/N:1;15;13;17;7;9/rA:18nOHHHHHOHOHHHOHOHOH/rB:s1;s1;;;;;s7;;s9;s7;s9;s5;s13;s4;s15;s6;s17;/rC:-2.1517,1.2033,1.1334;-1.8526,.2667,1.1839;-1.9257,1.5738,1.992;-.4208,2.677,-1.0689;-.7989,-.9167,-1.5039;1.3501,.4931,1.0782;-1.1093,-1.2976,1.1318;-1.2924,-1.7814,1.9431;2.1934,-1.3651,-1.2333;1.3459,-1.0342,-1.6076;-.1661,-1.0284,1.2018;2.8557,-.7449,-1.5546;-.2146,-.3592,-2.0268;-.1832,.4853,-1.5245;-.128,1.9341,-.5363;-.8797,1.7455,.0701;1.4945,-.4436,1.2466;1.8214,-.7905,.3869; 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 1332 GEPOL Volume 713.9373 GEPOL Surface-area 602.3277 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.2s -457.71424360 295.05086293 -752.76510653 -1218.32547636 465.56036983 -0.05511674 -912.59171103 454.87746743 2.00623635 30.000061049331 30.000061049331 60.000122098662 -30.068811349778 -2.676133525867 -32.744944875645 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 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 -530.1083 -530.0667 -530.0557 -530.0408 -530.0395 -530.0352 -30.4501 -30.1987 -30.1724 -29.8046 -29.7653 -29.5414 -16.0684 -15.9469 -15.8252 -15.7615 -15.7307 -15.6730 -13.0445 -12.6048 -12.5192 -12.1816 -12.0980 -11.6993 -10.0716 -10.0097 -9.9739 -9.9448 -9.9233 -9.8492 2.8519 4.4581 4.6255 5.1452 5.3446 6.0326 7.9511 8.1983 8.2295 9.2328 9.4568 9.6687 22.1408 22.6534 23.3393 23.6685 23.9001 24.9200 25.3102 25.3479 25.6658 26.2078 26.6944 27.1383 27.2202 27.6172 28.3354 28.4974 29.2731 29.8122 31.0681 31.4205 31.6573 32.4790 32.6707 33.2040 33.5059 34.0671 35.5040 36.1278 37.1006 39.0001 45.9556 48.0524 48.1753 48.2276 48.3113 48.4511 48.5191 48.6180 48.7081 48.7344 48.8109 48.9245 48.9947 49.1347 49.3240 49.3631 49.5078 49.6987 50.7673 52.2439 53.1676 54.0620 54.2461 54.9035 67.9235 68.3867 68.6625 69.1394 69.5554 69.5967 74.0032 74.4208 74.4952 74.7188 74.9055 75.0693 686.2434 690.4835 690.9897 694.9611 695.0984 696.0105 -0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 O H H H H H O H O H H H O H O H O H -0.915338 0.460508 0.457799 0.460344 0.452554 0.451239 -0.912781 0.461195 -0.914745 0.457444 0.457775 0.457659 -0.916038 0.456875 -0.913599 0.458440 -0.914878 0.455548 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 O H H H H H O H O H H H O H O H O H 8.9153 0.5395 0.5422 0.5397 0.5474 0.5488 8.9128 0.5388 8.9147 0.5426 0.5422 0.5423 8.9160 0.5431 8.9136 0.5416 8.9149 0.5445 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 -0.9153 0.4605 0.4578 0.4603 0.4526 0.4512 -0.9128 0.4612 -0.9147 0.4574 0.4578 0.4577 -0.9160 0.4569 -0.9136 0.4584 -0.9149 0.4555 1.6261 0.8141 0.7749 0.7724 0.7861 0.7891 1.6329 0.7720 1.6263 0.8177 0.8178 0.7750 1.6241 0.8197 1.6320 0.8164 1.6253 0.8208 1.6261 0.8141 0.7749 0.7724 0.7861 0.7891 1.6329 0.7720 1.6263 0.8177 0.8178 0.7750 1.6241 0.8197 1.6320 0.8164 1.6253 0.8208 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.6571 0.7758 0.1620 0.1573 0.7726 0.7700 0.7689 0.7721 0.6554 0.6598 0.7762 0.1593 0.1569 0.1590 0.6617 0.1562 0.6530 0.6620 0 1 0 2 0 15 1 6 3 14 4 12 5 16 6 7 6 10 8 9 8 11 8 17 9 12 10 16 12 13 13 14 14 15 16 17 -0.005913913 -457.675368643293 -0.26241 -0.03202 -0.29443 1.33304 0.02853 1.36157 0.97009 0.03341 1.00351 1.71686 4.36390 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 O H H H H H O H O H H H O H O H O H 1 2 2 2 2 2 1 2 1 2 2 2 1 2 1 2 1 2 95.9964 AuxInfo=1/0/N:1;15;13;17;7;9/rA:18nOHHHHHOHOHHHOHOHOH/rB:s1;s1;;;;;s7;;s9;s7;s9;s5;s13;s4;s15;s6;s17;/rC:-2.1476,1.201,1.1336;-1.8465,.2649,1.1847;-1.9219,1.5735,1.9913;-.437,2.6832,-1.0788;-.8014,-.9132,-1.52;1.3652,.4814,1.1015;-1.1074,-1.2981,1.137;-1.2936,-1.7733,1.9528;2.1902,-1.3627,-1.2314;1.3448,-1.0288,-1.609;-.1626,-1.0328,1.2047;2.8567,-.7455,-1.5502;-.2107,-.354,-2.0332;-.1855,.4908,-1.5319;-.1405,1.9397,-.5505;-.8837,1.7492,.0658;1.4977,-.4598,1.2548;1.822,-.7984,.3906; 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 426 RIJ-ON(X) (HFX calculated with O(N)) on functions 426 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 60 Dim 114 ENuc 294.7911306859 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 3.510e-02 Time for diagonalization 0.004 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.010 sec Total time needed 0.014 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" 95.9964 AuxInfo=1/0/N:1;15;13;17;7;9/rA:18nOHHHHHOHOHHHOHOHOH/rB:s1;s1;;;;;s7;;s9;s7;s9;s5;s13;s4;s15;s6;s17;/rC:-2.1476,1.201,1.1336;-1.8465,.2649,1.1847;-1.9219,1.5735,1.9913;-.437,2.6832,-1.0788;-.8014,-.9132,-1.52;1.3652,.4814,1.1015;-1.1074,-1.2981,1.137;-1.2936,-1.7733,1.9528;2.1902,-1.3627,-1.2314;1.3448,-1.0288,-1.609;-.1626,-1.0328,1.2047;2.8567,-.7455,-1.5502;-.2107,-.354,-2.0332;-.1855,.4908,-1.5319;-.1405,1.9397,-.5505;-.8837,1.7492,.0658;1.4977,-.4598,1.2548;1.822,-.7984,.3906; 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 1333 GEPOL Volume 713.7924 GEPOL Surface-area 603.4808 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.2s -457.71417082 294.79113069 -752.50530151 -1217.83184464 465.32654312 -0.05527685 -912.59500078 454.88082996 2.00622875 30.000044177759 30.000044177759 60.000088355517 -30.069539197702 -2.676240094113 -32.745779291815 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 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 -530.1037 -530.0592 -530.0583 -530.0372 -530.0364 -530.0319 -30.4472 -30.1956 -30.1742 -29.7992 -29.7594 -29.5368 -16.0669 -15.9503 -15.8336 -15.7735 -15.7346 -15.6828 -13.0381 -12.6034 -12.5277 -12.1646 -12.0844 -11.6898 -10.0708 -10.0039 -9.9727 -9.9410 -9.9213 -9.8466 2.8578 4.4584 4.6362 5.1307 5.3382 6.0147 7.9510 8.2108 8.2464 9.2531 9.4807 9.6926 22.1323 22.6487 23.3389 23.6715 23.8953 24.9057 25.2815 25.3368 25.6613 26.2073 26.6796 27.1294 27.2151 27.6057 28.3260 28.4759 29.2928 29.7789 31.0791 31.4299 31.6582 32.4881 32.6660 33.1850 33.5017 34.0647 35.4797 35.9629 36.9804 39.0045 45.9790 48.0735 48.1809 48.2363 48.3190 48.4507 48.5200 48.6189 48.7045 48.7264 48.8057 48.9176 48.9948 49.1134 49.3190 49.3678 49.5023 49.6835 50.7773 52.2533 53.1808 54.0519 54.2316 54.8830 67.9507 68.4200 68.6804 69.1614 69.5863 69.6134 74.0370 74.4232 74.5536 74.7689 74.9805 75.1320 686.2621 690.4711 691.0098 694.9869 695.1586 696.0105 0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 O H H H H H O H O H H H O H O H O H -0.915737 0.460593 0.457720 0.460371 0.452918 0.451844 -0.913208 0.461049 -0.915023 0.457713 0.457987 0.457634 -0.916396 0.457323 -0.914470 0.458518 -0.914812 0.455974 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 O H H H H H O H O H H H O H O H O H 8.9157 0.5394 0.5423 0.5396 0.5471 0.5482 8.9132 0.5390 8.9150 0.5423 0.5420 0.5424 8.9164 0.5427 8.9145 0.5415 8.9148 0.5440 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 -0.9157 0.4606 0.4577 0.4604 0.4529 0.4518 -0.9132 0.4610 -0.9150 0.4577 0.4580 0.4576 -0.9164 0.4573 -0.9145 0.4585 -0.9148 0.4560 1.6257 0.8141 0.7750 0.7725 0.7854 0.7877 1.6322 0.7721 1.6261 0.8174 0.8177 0.7751 1.6237 0.8194 1.6302 0.8165 1.6256 0.8204 1.6257 0.8141 0.7750 0.7725 0.7854 0.7877 1.6322 0.7721 1.6261 0.8174 0.8177 0.7751 1.6237 0.8194 1.6302 0.8165 1.6256 0.8204 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.6562 0.7758 0.1622 0.1582 0.7727 0.7702 0.7698 0.7722 0.6547 0.6590 0.7762 0.1598 0.1574 0.1596 0.6607 0.1568 0.6528 0.6610 0 1 0 2 0 15 1 6 3 14 4 12 5 16 6 7 6 10 8 9 8 11 8 17 9 12 10 16 12 13 13 14 14 15 16 17 -0.005892788 -457.675429688621 -0.25544 -0.02953 -0.28497 1.34739 0.02822 1.37561 0.98333 0.03352 1.01685 1.73421 4.40801 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 O H H H H H O H O H H H O H O H O H 1 2 2 2 2 2 1 2 1 2 2 2 1 2 1 2 1 2 95.9964 AuxInfo=1/0/N:1;15;13;17;7;9/rA:18nOHHHHHOHOHHHOHOHOH/rB:s1;s1;;;;;s7;;s9;s7;s9;s5;s13;s4;s15;s6;s17;/rC:-2.1426,1.1983,1.1349;-1.8378,.263,1.1859;-1.9132,1.5736,1.9904;-.4612,2.6893,-1.0944;-.8049,-.9066,-1.5429;1.3851,.463,1.1275;-1.1028,-1.2971,1.1427;-1.2954,-1.76,1.9641;2.1854,-1.3589,-1.2281;1.3423,-1.0198,-1.6068;-.156,-1.0379,1.211;2.8563,-.7452,-1.5431;-.2043,-.3454,-2.0435;-.1858,.4995,-1.5403;-.1575,1.9472,-.5646;-.8954,1.7508,.0556;1.5037,-.4823,1.2664;1.8222,-.8144,.397; 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 426 RIJ-ON(X) (HFX calculated with O(N)) on functions 426 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 60 Dim 114 ENuc 294.4848859198 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 3.479e-02 Time for diagonalization 0.004 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.019 sec Total time needed 0.024 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" 95.9964 AuxInfo=1/0/N:1;15;13;17;7;9/rA:18nOHHHHHOHOHHHOHOHOH/rB:s1;s1;;;;;s7;;s9;s7;s9;s5;s13;s4;s15;s6;s17;/rC:-2.1426,1.1983,1.1349;-1.8378,.263,1.1859;-1.9132,1.5736,1.9904;-.4612,2.6893,-1.0944;-.8049,-.9066,-1.5429;1.3851,.463,1.1275;-1.1028,-1.2971,1.1427;-1.2954,-1.76,1.9641;2.1854,-1.3589,-1.2281;1.3423,-1.0198,-1.6068;-.156,-1.0379,1.211;2.8563,-.7452,-1.5431;-.2043,-.3454,-2.0435;-.1858,.4995,-1.5403;-.1575,1.9472,-.5646;-.8954,1.7508,.0556;1.5037,-.4823,1.2664;1.8222,-.8144,.397; 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 1334 GEPOL Volume 713.4771 GEPOL Surface-area 604.2941 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.2s -457.71413135 294.48488592 -752.19901727 -1217.24583630 465.04681903 -0.05551281 -912.59426191 454.88013056 2.00623021 30.000021544679 30.000021544679 60.000043089358 -30.069670675660 -2.676372676436 -32.746043352096 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 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 -530.0978 -530.0618 -530.0599 -530.0426 -530.0310 -530.0250 -30.4433 -30.1935 -30.1721 -29.7878 -29.7516 -29.5272 -16.0570 -15.9515 -15.8366 -15.7770 -15.7376 -15.6923 -13.0328 -12.6033 -12.5389 -12.1472 -12.0737 -11.6840 -10.0676 -9.9968 -9.9717 -9.9369 -9.9139 -9.8459 2.8629 4.4614 4.6427 5.1004 5.3367 5.9886 7.9543 8.2201 8.2653 9.2837 9.5100 9.7339 22.1126 22.6383 23.3334 23.6701 23.8826 24.8889 25.2533 25.3204 25.6409 26.2234 26.6579 27.1152 27.2092 27.5986 28.3107 28.4452 29.3163 29.7424 31.1041 31.4527 31.6639 32.5103 32.6563 33.1719 33.4971 34.0344 35.4394 35.7989 36.8447 39.0183 46.0092 48.0922 48.1901 48.2468 48.3295 48.4472 48.5282 48.6172 48.7003 48.7211 48.8052 48.9072 48.9957 49.0955 49.3122 49.3771 49.4935 49.6650 50.7908 52.2720 53.1835 54.0270 54.2050 54.8450 67.9803 68.4390 68.6896 69.1968 69.5709 69.6450 74.1040 74.4716 74.6404 74.8330 75.0184 75.2040 686.2841 690.4796 691.0388 695.0360 695.2387 696.0261 0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 O H H H H H O H O H H H O H O H O H -0.916212 0.460788 0.457600 0.460348 0.453354 0.452421 -0.913724 0.460846 -0.915390 0.458022 0.458258 0.457592 -0.916775 0.457821 -0.915489 0.458744 -0.914797 0.456596 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 O H H H H H O H O H H H O H O H O H 8.9162 0.5392 0.5424 0.5397 0.5466 0.5476 8.9137 0.5392 8.9154 0.5420 0.5417 0.5424 8.9168 0.5422 8.9155 0.5413 8.9148 0.5434 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 -0.9162 0.4608 0.4576 0.4603 0.4534 0.4524 -0.9137 0.4608 -0.9154 0.4580 0.4583 0.4576 -0.9168 0.4578 -0.9155 0.4587 -0.9148 0.4566 1.6252 0.8140 0.7751 0.7726 0.7846 0.7863 1.6314 0.7722 1.6258 0.8172 0.8176 0.7751 1.6235 0.8189 1.6281 0.8165 1.6259 0.8198 1.6252 0.8140 0.7751 0.7726 0.7846 0.7863 1.6314 0.7722 1.6258 0.8172 0.8176 0.7751 1.6235 0.8189 1.6281 0.8165 1.6259 0.8198 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.6549 0.7759 0.1628 0.1594 0.7728 0.7706 0.7708 0.7724 0.6536 0.6578 0.7762 0.1606 0.1585 0.1607 0.6592 0.1579 0.6521 0.6595 0 1 0 2 0 15 1 6 3 14 4 12 5 16 6 7 6 10 8 9 8 11 8 17 9 12 10 16 12 13 13 14 14 15 16 17 -0.005868265 -457.675484855667 -0.25611 -0.02622 -0.28232 1.35834 0.02719 1.38553 0.98930 0.03313 1.02243 1.74492 4.43524 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 O H H H H H O H O H H H O H O H O H 1 2 2 2 2 2 1 2 1 2 2 2 1 2 1 2 1 2 95.9964 AuxInfo=1/0/N:1;15;13;17;7;9/rA:18nOHHHHHOHOHHHOHOHOH/rB:s1;s1;;;;;s7;;s9;s7;s9;s5;s13;s4;s15;s6;s17;/rC:-2.1385,1.1965,1.1348;-1.831,.2617,1.1865;-1.9058,1.5744,1.9883;-.4854,2.6883,-1.108;-.8064,-.8999,-1.5623;1.3962,.4471,1.1462;-1.0993,-1.2957,1.1473;-1.2961,-1.7497,1.9724;2.1807,-1.3563,-1.2242;1.3399,-1.0127,-1.6045;-.1508,-1.0413,1.2163;2.8551,-.7449,-1.5357;-.1983,-.3373,-2.0528;-.1883,.5073,-1.5473;-.1683,1.9518,-.5756;-.8984,1.7532,.0542;1.5082,-.5003,1.2747;1.8247,-.825,.4015; 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 426 RIJ-ON(X) (HFX calculated with O(N)) on functions 426 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 60 Dim 114 ENuc 294.3076558401 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 3.459e-02 Time for diagonalization 0.004 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.006 sec Total time needed 0.011 sec 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" 95.9964 AuxInfo=1/0/N:1;15;13;17;7;9/rA:18nOHHHHHOHOHHHOHOHOH/rB:s1;s1;;;;;s7;;s9;s7;s9;s5;s13;s4;s15;s6;s17;/rC:-2.1385,1.1965,1.1348;-1.831,.2617,1.1865;-1.9058,1.5744,1.9883;-.4854,2.6883,-1.108;-.8064,-.8999,-1.5623;1.3962,.4471,1.1462;-1.0993,-1.2957,1.1473;-1.2961,-1.7497,1.9724;2.1807,-1.3563,-1.2242;1.3399,-1.0127,-1.6045;-.1508,-1.0413,1.2163;2.8551,-.7449,-1.5357;-.1983,-.3373,-2.0528;-.1883,.5073,-1.5473;-.1683,1.9518,-.5756;-.8984,1.7532,.0542;1.5082,-.5003,1.2747;1.8247,-.825,.4015; 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 1330 GEPOL Volume 713.0392 GEPOL Surface-area 604.3174 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.2s -457.71412896 294.30765584 -752.02178480 -1216.90387064 464.88208584 -0.05578254 -912.59382372 454.87969476 2.00623117 30.000005148458 30.000005148458 60.000010296916 -30.069756855247 -2.676529892713 -32.746286747960 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 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 -530.0922 -530.0638 -530.0577 -530.0419 -530.0294 -530.0221 -30.4427 -30.1937 -30.1716 -29.7795 -29.7470 -29.5199 -16.0437 -15.9478 -15.8300 -15.7762 -15.7388 -15.6972 -13.0327 -12.6088 -12.5504 -12.1391 -12.0696 -11.6848 -10.0620 -9.9914 -9.9700 -9.9331 -9.9109 -9.8451 2.8682 4.4639 4.6498 5.0798 5.3393 5.9737 7.9630 8.2253 8.2842 9.3075 9.5359 9.7613 22.0949 22.6251 23.3245 23.6670 23.8653 24.8748 25.2339 25.3100 25.6322 26.2437 26.6477 27.1071 27.2052 27.5992 28.3017 28.4241 29.3470 29.7237 31.1284 31.4602 31.6696 32.5291 32.6501 33.1657 33.4966 34.0312 35.3912 35.7156 36.7508 39.0539 46.0376 48.1052 48.1924 48.2513 48.3309 48.4426 48.5249 48.6179 48.6995 48.7183 48.8089 48.9037 48.9993 49.0844 49.3094 49.3864 49.4889 49.6548 50.7750 52.2659 53.1707 54.0042 54.1842 54.8159 68.0224 68.4748 68.7088 69.2147 69.5312 69.6810 74.1270 74.4946 74.7364 74.8705 75.0637 75.2784 686.3032 690.4883 691.0701 695.0829 695.3184 696.0504 -0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 O H H H H H O H O H H H O H O H O H -0.916514 0.460950 0.457538 0.460247 0.453560 0.452823 -0.914121 0.460677 -0.915658 0.458257 0.458418 0.457611 -0.917022 0.458097 -0.915909 0.458832 -0.914847 0.457062 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 O H H H H H O H O H H H O H O H O H 8.9165 0.5391 0.5425 0.5398 0.5464 0.5472 8.9141 0.5393 8.9157 0.5417 0.5416 0.5424 8.9170 0.5419 8.9159 0.5412 8.9148 0.5429 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 -0.9165 0.4609 0.4575 0.4602 0.4536 0.4528 -0.9141 0.4607 -0.9157 0.4583 0.4584 0.4576 -0.9170 0.4581 -0.9159 0.4588 -0.9148 0.4571 1.6250 0.8140 0.7751 0.7727 0.7840 0.7852 1.6309 0.7723 1.6257 0.8172 0.8176 0.7750 1.6233 0.8187 1.6272 0.8165 1.6261 0.8194 1.6250 0.8140 0.7751 0.7727 0.7840 0.7852 1.6309 0.7723 1.6257 0.8172 0.8176 0.7750 1.6233 0.8187 1.6272 0.8165 1.6261 0.8194 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.6538 0.7759 0.1635 0.1603 0.7729 0.7710 0.7714 0.7726 0.6527 0.6567 0.7761 0.1615 0.1594 0.1617 0.6578 0.1591 0.6515 0.6583 0 1 0 2 0 15 1 6 3 14 4 12 5 16 6 7 6 10 8 9 8 11 8 17 9 12 10 16 12 13 13 14 14 15 16 17 -0.005852325 -457.675514111192 -0.26259 -0.02364 -0.28623 1.36576 0.02618 1.39193 0.99830 0.03278 1.03108 1.75571 4.46266 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 O H H H H H O H O H H H O H O H O H 1 2 2 2 2 2 1 2 1 2 2 2 1 2 1 2 1 2 95.9964 AuxInfo=1/0/N:1;15;13;17;7;9/rA:18nOHHHHHOHOHHHOHOHOH/rB:s1;s1;;;;;s7;;s9;s7;s9;s5;s13;s4;s15;s6;s17;/rC:-2.1205,1.1917,1.1397;-1.8033,.2585,1.193;-1.8712,1.5791,1.9846;-.5807,2.6794,-1.1644;-.8123,-.8687,-1.6436;1.4473,.3837,1.2291;-1.0879,-1.2895,1.1687;-1.2977,-1.7087,2.0095;2.162,-1.3453,-1.2091;1.3315,-.9824,-1.5973;-.1308,-1.0592,1.2326;2.8521,-.7438,-1.5051;-.1732,-.3016,-2.0917;-.1894,.5387,-1.5733;-.215,1.9717,-.6173;-.9263,1.7559,.0305;1.525,-.5747,1.309;1.8286,-.8675,.417; 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 426 RIJ-ON(X) (HFX calculated with O(N)) on functions 426 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 60 Dim 114 ENuc 293.4647709523 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 3.364e-02 Time for diagonalization 0.004 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.006 sec Total time needed 0.011 sec 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" 95.9964 AuxInfo=1/0/N:1;15;13;17;7;9/rA:18nOHHHHHOHOHHHOHOHOH/rB:s1;s1;;;;;s7;;s9;s7;s9;s5;s13;s4;s15;s6;s17;/rC:-2.1205,1.1917,1.1397;-1.8033,.2585,1.193;-1.8712,1.5791,1.9846;-.5807,2.6794,-1.1644;-.8123,-.8687,-1.6436;1.4473,.3837,1.2291;-1.0879,-1.2895,1.1687;-1.2977,-1.7087,2.0095;2.162,-1.3453,-1.2091;1.3315,-.9824,-1.5973;-.1308,-1.0592,1.2326;2.8521,-.7438,-1.5051;-.1732,-.3016,-2.0917;-.1894,.5387,-1.5733;-.215,1.9717,-.6173;-.9263,1.7559,.0305;1.525,-.5747,1.309;1.8286,-.8675,.417; 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 1323 GEPOL Volume 710.8940 GEPOL Surface-area 601.9230 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.2s -457.71405369 293.46477095 -751.17882465 -1215.27038020 464.09155555 -0.05678106 -912.57767999 454.86362629 2.00626655 29.999945777753 29.999945777753 59.999891555506 -30.068259662166 -2.677047339956 -32.745307002122 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 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 -530.0762 -530.0609 -530.0592 -530.0373 -530.0188 -530.0162 -30.4332 -30.1869 -30.1625 -29.7390 -29.7228 -29.4838 -15.9947 -15.9307 -15.8010 -15.7687 -15.7310 -15.7037 -13.0321 -12.6253 -12.5882 -12.1064 -12.0483 -11.6872 -10.0440 -9.9691 -9.9600 -9.9172 -9.8885 -9.8430 2.8946 4.4657 4.6860 4.9791 5.3497 5.9048 7.9734 8.2519 8.3514 9.3891 9.6305 9.8809 22.0349 22.6161 23.2948 23.6364 23.8134 24.8157 25.1667 25.2637 25.5854 26.3454 26.6180 27.0789 27.1835 27.6013 28.2364 28.3689 29.4500 29.6324 31.1905 31.5331 31.7074 32.5307 32.6582 33.1523 33.4800 34.0129 34.9188 35.6338 36.3646 39.1565 46.1302 48.1510 48.1992 48.2811 48.3432 48.4345 48.5207 48.6177 48.6971 48.7242 48.8237 48.8911 49.0076 49.0665 49.2951 49.4316 49.4800 49.6267 50.7642 52.2864 53.1278 53.9058 54.0890 54.7035 68.1165 68.5691 68.7196 69.2266 69.5234 69.7514 74.2928 74.5646 74.9581 75.0261 75.2627 75.5736 686.3681 690.5643 691.1888 695.2512 695.6137 696.1395 -0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 O H H H H H O H O H H H O H O H O H -0.917694 0.461638 0.457172 0.459778 0.454306 0.454249 -0.915805 0.460115 -0.916550 0.459262 0.459084 0.457744 -0.917842 0.459137 -0.917158 0.459218 -0.915523 0.458869 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 O H H H H H O H O H H H O H O H O H 8.9177 0.5384 0.5428 0.5402 0.5457 0.5458 8.9158 0.5399 8.9166 0.5407 0.5409 0.5423 8.9178 0.5409 8.9172 0.5408 8.9155 0.5411 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 -0.9177 0.4616 0.4572 0.4598 0.4543 0.4542 -0.9158 0.4601 -0.9166 0.4593 0.4591 0.4577 -0.9178 0.4591 -0.9172 0.4592 -0.9155 0.4589 1.6242 0.8136 0.7754 0.7731 0.7819 0.7817 1.6285 0.7727 1.6255 0.8165 0.8173 0.7749 1.6229 0.8175 1.6249 0.8165 1.6265 0.8175 1.6242 0.8136 0.7754 0.7731 0.7819 0.7817 1.6285 0.7727 1.6255 0.8165 0.8173 0.7749 1.6229 0.8175 1.6249 0.8165 1.6265 0.8175 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.6494 0.7761 0.1662 0.1643 0.7736 0.7725 0.7735 0.7730 0.6487 0.6524 0.7758 0.1651 0.1629 0.1658 0.6525 0.1635 0.6490 0.6527 0 1 0 2 0 15 1 6 3 14 4 12 5 16 6 7 6 10 8 9 8 11 8 17 9 12 10 16 12 13 13 14 14 15 16 17 -0.005783689 -457.675475454708 -0.27728 -0.01178 -0.28906 1.38213 0.02251 1.40464 1.01068 0.02920 1.03988 1.77142 4.50259 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 O H H H H H O H O H H H O H O H O H 1 2 2 2 2 2 1 2 1 2 2 2 1 2 1 2 1 2 95.9964 AuxInfo=1/0/N:1;15;13;17;7;9/rA:18nOHHHHHOHOHHHOHOHOH/rB:s1;s1;;;;;s7;;s9;s7;s9;s5;s13;s4;s15;s6;s17;/rC:-2.1257,1.1938,1.1387;-1.8119,.2599,1.191;-1.8802,1.578,1.9859;-.5507,2.679,-1.1468;-.8086,-.8755,-1.6156;1.4288,.4022,1.1996;-1.0912,-1.2918,1.1628;-1.2979,-1.7231,1.9974;2.1679,-1.3481,-1.2134;1.3343,-.9918,-1.5999;-.1373,-1.0537,1.2307;2.8527,-.743,-1.5139;-.1812,-.3122,-2.0801;-.1869,.5301,-1.5675;-.2005,1.9647,-.6035;-.9193,1.7548,.0366;1.5198,-.5509,1.2977;1.8262,-.8553,.4122; 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 426 RIJ-ON(X) (HFX calculated with O(N)) on functions 426 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 60 Dim 114 ENuc 293.7925038464 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 3.391e-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 0.018 sec Total time needed 0.023 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" 95.9964 AuxInfo=1/0/N:1;15;13;17;7;9/rA:18nOHHHHHOHOHHHOHOHOH/rB:s1;s1;;;;;s7;;s9;s7;s9;s5;s13;s4;s15;s6;s17;/rC:-2.1257,1.1938,1.1387;-1.8119,.2599,1.191;-1.8802,1.578,1.9859;-.5507,2.679,-1.1468;-.8086,-.8755,-1.6156;1.4288,.4022,1.1996;-1.0912,-1.2918,1.1628;-1.2979,-1.7231,1.9974;2.1679,-1.3481,-1.2134;1.3343,-.9918,-1.5999;-.1373,-1.0537,1.2307;2.8527,-.743,-1.5139;-.1812,-.3122,-2.0801;-.1869,.5301,-1.5675;-.2005,1.9647,-.6035;-.9193,1.7548,.0366;1.5198,-.5509,1.2977;1.8262,-.8553,.4122; 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 1325 GEPOL Volume 711.4552 GEPOL Surface-area 602.8709 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.2s -457.71409980 293.79250385 -751.50660365 -1215.88853581 464.38193216 -0.05640921 -912.59043571 454.87633591 2.00623854 29.999957639628 29.999957639628 59.999915279257 -30.070122565370 -2.677005958142 -32.747128523513 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 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 -530.0759 -530.0470 -530.0417 -530.0239 -530.0214 -530.0202 -30.4422 -30.1933 -30.1742 -29.7596 -29.7347 -29.5015 -16.0131 -15.9384 -15.8139 -15.7758 -15.7363 -15.7068 -13.0352 -12.6216 -12.5798 -12.1189 -12.0584 -11.6894 -10.0484 -9.9762 -9.9613 -9.9236 -9.8943 -9.8431 2.8912 4.4682 4.6852 5.0267 5.3511 5.9408 7.9844 8.2530 8.3313 9.3690 9.6049 9.8508 22.0546 22.6128 23.3023 23.6516 23.8318 24.8340 25.1923 25.2943 25.6158 26.3132 26.6363 27.0929 27.1972 27.6090 28.2646 28.3860 29.4205 29.6704 31.1757 31.5233 31.7108 32.5440 32.6475 33.1664 33.4926 34.0285 35.1168 35.6567 36.5075 39.1244 46.1133 48.1339 48.1957 48.2671 48.3343 48.4336 48.5177 48.6163 48.6967 48.7189 48.8158 48.8936 49.0029 49.0679 49.2962 49.4145 49.4783 49.6307 50.7661 52.2841 53.1395 53.9348 54.1186 54.7369 68.1172 68.5727 68.7366 69.2547 69.5693 69.7555 74.2579 74.5765 74.9566 74.9665 75.2246 75.4773 686.3661 690.5581 691.1548 695.2079 695.5301 696.1199 0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 O H H H H H O H O H H H O H O H O H -0.917255 0.461417 0.457307 0.459721 0.453951 0.453696 -0.915200 0.460229 -0.916268 0.458930 0.458828 0.457756 -0.917368 0.458723 -0.916629 0.459042 -0.915122 0.458243 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 O H H H H H O H O H H H O H O H O H 8.9173 0.5386 0.5427 0.5403 0.5460 0.5463 8.9152 0.5398 8.9163 0.5411 0.5412 0.5422 8.9174 0.5413 8.9166 0.5410 8.9151 0.5418 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 -0.9173 0.4614 0.4573 0.4597 0.4540 0.4537 -0.9152 0.4602 -0.9163 0.4589 0.4588 0.4578 -0.9174 0.4587 -0.9166 0.4590 -0.9151 0.4582 1.6246 0.8137 0.7753 0.7731 0.7826 0.7828 1.6293 0.7726 1.6257 0.8168 0.8174 0.7749 1.6233 0.8180 1.6258 0.8166 1.6266 0.8182 1.6246 0.8137 0.7753 0.7731 0.7826 0.7828 1.6293 0.7726 1.6257 0.8168 0.8174 0.7749 1.6233 0.8180 1.6258 0.8166 1.6266 0.8182 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.6509 0.7760 0.1655 0.1630 0.7736 0.7722 0.7730 0.7730 0.6501 0.6538 0.7759 0.1641 0.1618 0.1645 0.6543 0.1621 0.6499 0.6546 0 1 0 2 0 15 1 6 3 14 4 12 5 16 6 7 6 10 8 9 8 11 8 17 9 12 10 16 12 13 13 14 14 15 16 17 -0.005807307 -457.675532673194 -0.27375 -0.01573 -0.28948 1.37389 0.02353 1.39742 1.00311 0.03048 1.03358 1.76207 4.47882 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 O H H H H H O H O H H H O H O H O H 1 2 2 2 2 2 1 2 1 2 2 2 1 2 1 2 1 2 95.9964 AuxInfo=1/0/N:1;15;13;17;7;9/rA:18nOHHHHHOHOHHHOHOHOH/rB:s1;s1;;;;;s7;;s9;s7;s9;s5;s13;s4;s15;s6;s17;/rC:-2.1271,1.1946,1.138;-1.8151,.2604,1.1903;-1.883,1.5778,1.9859;-.5432,2.6747,-1.1423;-.8092,-.8779,-1.6065;1.4225,.4129,1.189;-1.0947,-1.2954,1.1608;-1.301,-1.7285,1.9948;2.1726,-1.3505,-1.2165;1.3376,-.9971,-1.602;-.1424,-1.0535,1.2305;2.8548,-.7428,-1.5177;-.1813,-.3158,-2.0719;-.1847,.5257,-1.5594;-.192,1.9643,-.5967;-.9116,1.7541,.0426;1.5132,-.5404,1.2884;1.8228,-.8455,.4048; 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 426 RIJ-ON(X) (HFX calculated with O(N)) on functions 426 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 60 Dim 114 ENuc 293.9541336806 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 3.401e-02 Time for diagonalization 0.004 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.006 sec Total time needed 0.011 sec 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" 95.9964 AuxInfo=1/0/N:1;15;13;17;7;9/rA:18nOHHHHHOHOHHHOHOHOH/rB:s1;s1;;;;;s7;;s9;s7;s9;s5;s13;s4;s15;s6;s17;/rC:-2.1271,1.1946,1.138;-1.8151,.2604,1.1903;-1.883,1.5778,1.9859;-.5432,2.6747,-1.1423;-.8092,-.8779,-1.6065;1.4225,.4129,1.189;-1.0947,-1.2954,1.1608;-1.301,-1.7285,1.9948;2.1726,-1.3505,-1.2165;1.3376,-.9971,-1.602;-.1424,-1.0535,1.2305;2.8548,-.7428,-1.5177;-.1813,-.3158,-2.0719;-.1847,.5257,-1.5594;-.192,1.9643,-.5967;-.9116,1.7541,.0426;1.5132,-.5404,1.2884;1.8228,-.8455,.4048; 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 1329 GEPOL Volume 711.5617 GEPOL Surface-area 603.0833 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.2s -457.71412921 293.95413368 -751.66826289 -1216.21225105 464.54398816 -0.05635211 -912.60005889 454.88592968 2.00621738 29.999969671000 29.999969671000 59.999939342000 -30.070901614052 -2.676986361316 -32.747887975368 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 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 -530.0787 -530.0564 -530.0521 -530.0365 -530.0269 -530.0228 -30.4464 -30.1969 -30.1789 -29.7673 -29.7407 -29.5090 -16.0193 -15.9425 -15.8203 -15.7793 -15.7401 -15.7058 -13.0368 -12.6242 -12.5782 -12.1246 -12.0594 -11.6952 -10.0547 -9.9792 -9.9651 -9.9276 -9.9021 -9.8449 2.8877 4.4680 4.6789 5.0371 5.3489 5.9475 7.9830 8.2475 8.3282 9.3611 9.5989 9.8358 22.0648 22.6064 23.3078 23.6432 23.8351 24.8384 25.2016 25.2939 25.6225 26.3028 26.6366 27.1040 27.2008 27.6071 28.2885 28.3906 29.4030 29.6985 31.1580 31.5209 31.7147 32.5449 32.6469 33.1630 33.4882 34.0473 35.1765 35.6551 36.5456 39.0874 46.1038 48.1330 48.1919 48.2557 48.3297 48.4313 48.5137 48.6172 48.6956 48.7118 48.8097 48.8947 49.0005 49.0580 49.3025 49.4051 49.4843 49.6292 50.7677 52.2757 53.1515 53.9458 54.1317 54.7521 68.1166 68.5646 68.7388 69.2531 69.5637 69.7616 74.2436 74.5807 74.9254 74.9595 75.2008 75.4296 686.3558 690.5396 691.1463 695.1911 695.4936 696.1173 0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 O H H H H H O H O H H H O H O H O H -0.917009 0.461244 0.457436 0.459819 0.454045 0.453727 -0.915236 0.460248 -0.916091 0.459013 0.458917 0.457743 -0.917487 0.458651 -0.916651 0.459025 -0.915413 0.458021 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 O H H H H H O H O H H H O H O H O H 8.9170 0.5388 0.5426 0.5402 0.5460 0.5463 8.9152 0.5398 8.9161 0.5410 0.5411 0.5423 8.9175 0.5413 8.9167 0.5410 8.9154 0.5420 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 -0.9170 0.4612 0.4574 0.4598 0.4540 0.4537 -0.9152 0.4602 -0.9161 0.4590 0.4589 0.4577 -0.9175 0.4587 -0.9167 0.4590 -0.9154 0.4580 1.6248 0.8139 0.7752 0.7730 0.7827 0.7831 1.6293 0.7726 1.6260 0.8166 0.8173 0.7749 1.6231 0.8182 1.6259 0.8166 1.6260 0.8185 1.6248 0.8139 0.7752 0.7730 0.7827 0.7831 1.6293 0.7726 1.6260 0.8166 0.8173 0.7749 1.6231 0.8182 1.6259 0.8166 1.6260 0.8185 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.6516 0.7759 0.1652 0.1624 0.7735 0.7719 0.7727 0.7730 0.6505 0.6542 0.7759 0.1641 0.1613 0.1639 0.6549 0.1616 0.6501 0.6548 0 1 0 2 0 15 1 6 3 14 4 12 5 16 6 7 6 10 8 9 8 11 8 17 9 12 10 16 12 13 13 14 14 15 16 17 -0.005818916 -457.675552148030 -0.27795 -0.01752 -0.29547 1.37074 0.02412 1.39485 1.00355 0.03014 1.03369 1.76109 4.47634 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 O H H H H H O H O H H H O H O H O H 1 2 2 2 2 2 1 2 1 2 2 2 1 2 1 2 1 2 95.9964 AuxInfo=1/0/N:1;15;13;17;7;9/rA:18nOHHHHHOHOHHHOHOHOH/rB:s1;s1;;;;;s7;;s9;s7;s9;s5;s13;s4;s15;s6;s17;/rC:-2.1271,1.1946,1.138;-1.8151,.2604,1.1903;-1.883,1.5778,1.9859;-.5432,2.6747,-1.1423;-.8092,-.8779,-1.6065;1.4225,.4129,1.189;-1.0947,-1.2954,1.1608;-1.301,-1.7285,1.9948;2.1726,-1.3505,-1.2165;1.3376,-.9971,-1.602;-.1424,-1.0535,1.2305;2.8548,-.7428,-1.5177;-.1813,-.3158,-2.0719;-.1847,.5257,-1.5594;-.192,1.9643,-.5967;-.9116,1.7541,.0426;1.5132,-.5404,1.2884;1.8228,-.8455,.4048; 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 426 RIJ-ON(X) (HFX calculated with O(N)) on functions 426 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 60 Dim 114 ENuc 293.9541336806 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 3.401e-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 0.006 sec Total time needed 0.013 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" 95.9964 AuxInfo=1/0/N:1;15;13;17;7;9/rA:18nOHHHHHOHOHHHOHOHOH/rB:s1;s1;;;;;s7;;s9;s7;s9;s5;s13;s4;s15;s6;s17;/rC:-2.1271,1.1946,1.138;-1.8151,.2604,1.1903;-1.883,1.5778,1.9859;-.5432,2.6747,-1.1423;-.8092,-.8779,-1.6065;1.4225,.4129,1.189;-1.0947,-1.2954,1.1608;-1.301,-1.7285,1.9948;2.1726,-1.3505,-1.2165;1.3376,-.9971,-1.602;-.1424,-1.0535,1.2305;2.8548,-.7428,-1.5177;-.1813,-.3158,-2.0719;-.1847,.5257,-1.5594;-.192,1.9643,-.5967;-.9116,1.7541,.0426;1.5132,-.5404,1.2884;1.8228,-.8455,.4048; 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 1329 GEPOL Volume 711.5617 GEPOL Surface-area 603.0833 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.2s -457.71409440 293.95413368 -751.66822809 -1216.21021037 464.54198228 -0.05635101 -912.59774154 454.88364714 2.00622235 29.999969668335 29.999969668335 59.999939336669 -30.070836663897 -2.676983866877 -32.747820530774 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 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 -530.0775 -530.0498 -530.0464 -530.0294 -530.0250 -530.0233 -30.4450 -30.1961 -30.1766 -29.7651 -29.7399 -29.5075 -16.0181 -15.9417 -15.8187 -15.7776 -15.7391 -15.7045 -13.0355 -12.6233 -12.5766 -12.1238 -12.0581 -11.6938 -10.0528 -9.9785 -9.9633 -9.9270 -9.9002 -9.8438 2.8883 4.4682 4.6795 5.0380 5.3491 5.9481 7.9837 8.2483 8.3292 9.3620 9.6001 9.8369 22.0655 22.6072 23.3081 23.6439 23.8360 24.8391 25.2024 25.2950 25.6236 26.3039 26.6376 27.1049 27.2015 27.6081 28.2895 28.3914 29.4036 29.6996 31.1592 31.5224 31.7159 32.5457 32.6477 33.1642 33.4889 34.0490 35.1779 35.6562 36.5469 39.0883 46.1051 48.1347 48.1931 48.2562 48.3312 48.4319 48.5148 48.6179 48.6966 48.7133 48.8117 48.8954 49.0013 49.0593 49.3032 49.4064 49.4846 49.6307 50.7687 52.2768 53.1528 53.9466 54.1324 54.7535 68.1176 68.5664 68.7395 69.2537 69.5649 69.7622 74.2445 74.5817 74.9265 74.9607 75.2027 75.4303 686.3589 690.5442 691.1481 695.1932 695.4980 696.1205 0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 O H H H H H O H O H H H O H O H O H -0.916977 0.461223 0.457435 0.459811 0.454001 0.453682 -0.915220 0.460240 -0.916104 0.459019 0.458905 0.457742 -0.917401 0.458608 -0.916577 0.458966 -0.915342 0.457989 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 O H H H H H O H O H H H O H O H O H 8.9170 0.5388 0.5426 0.5402 0.5460 0.5463 8.9152 0.5398 8.9161 0.5410 0.5411 0.5423 8.9174 0.5414 8.9166 0.5410 8.9153 0.5420 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 -0.9170 0.4612 0.4574 0.4598 0.4540 0.4537 -0.9152 0.4602 -0.9161 0.4590 0.4589 0.4577 -0.9174 0.4586 -0.9166 0.4590 -0.9153 0.4580 1.6249 0.8139 0.7752 0.7730 0.7827 0.7831 1.6293 0.7727 1.6259 0.8166 0.8173 0.7749 1.6232 0.8182 1.6260 0.8166 1.6261 0.8185 1.6249 0.8139 0.7752 0.7730 0.7827 0.7831 1.6293 0.7727 1.6259 0.8166 0.8173 0.7749 1.6232 0.8182 1.6260 0.8166 1.6261 0.8185 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.6517 0.7759 0.1652 0.1624 0.7735 0.7720 0.7727 0.7730 0.6505 0.6542 0.7759 0.1640 0.1613 0.1639 0.6550 0.1616 0.6502 0.6549 0 1 0 2 0 15 1 6 3 14 4 12 5 16 6 7 6 10 8 9 8 11 8 17 9 12 10 16 12 13 13 14 14 15 16 17 -0.005818916 -457.675517344938 -0.27795 -0.01752 -0.29548 1.37074 0.02423 1.39496 1.00355 0.03001 1.03356 1.76110 4.47636