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:-.866,-1.5269,.6215;-1.1914,-2.3509,.9975;.1124,-1.5292,.7609;.6613,2.9246,.7976;-1.3624,.002,1.3441;1.0643,1.276,-.6923;-.7743,-.8649,-2.0868;-.8948,-1.1947,-1.1762;1.8107,-1.2923,.8057;2.174,-2.0719,.3743;-1.3554,-.1014,-2.1379;1.8123,-.6002,.1034;-1.5637,.9052,1.6678;-2.4443,1.092,1.3278;.0882,2.4731,.1732;-.5075,1.9246,.7311;1.5323,.5583,-1.1715;.8099,.0699,-1.6071; 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 296.1241014954 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 3.418e-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 0.014 sec Total time needed 0.019 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:-.866,-1.5269,.6215;-1.1914,-2.3509,.9975;.1124,-1.5292,.7609;.6613,2.9246,.7976;-1.3624,.002,1.3441;1.0643,1.276,-.6923;-.7743,-.8649,-2.0868;-.8948,-1.1947,-1.1762;1.8107,-1.2923,.8057;2.174,-2.0719,.3743;-1.3554,-.1014,-2.1379;1.8123,-.6002,.1034;-1.5637,.9052,1.6678;-2.4443,1.092,1.3278;.0882,2.4731,.1732;-.5075,1.9246,.7311;1.5323,.5583,-1.1715;.8099,.0699,-1.6071; 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 1318 GEPOL Volume 707.2913 GEPOL Surface-area 582.7860 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.2s -457.71763073 296.12410150 -753.84173222 -1220.53665775 466.69492553 -0.05790654 -912.59648626 454.87885553 2.00624073 30.000054059104 30.000054059104 60.000108118208 -30.070110636094 -2.678151662459 -32.748262298553 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 -530.3840 -530.0821 -530.0798 -530.0335 -529.9583 -529.7465 -30.5468 -30.1559 -30.0520 -29.9930 -29.6883 -29.4225 -16.3372 -15.8725 -15.8019 -15.7927 -15.7027 -15.5414 -13.1511 -12.9189 -12.3695 -12.1701 -11.9638 -11.5226 -10.2562 -10.0169 -9.9843 -9.9331 -9.8974 -9.6904 3.0506 4.4815 4.8099 4.9077 5.4216 6.7013 7.8851 8.1518 8.7174 9.1436 9.5995 9.7327 22.4154 22.9342 23.1537 23.8744 23.9671 24.5644 25.0986 25.5770 25.9767 26.4429 26.9719 27.1961 27.4768 27.9076 28.1514 28.6435 29.0473 30.7129 31.1919 31.3473 31.5267 31.7566 32.5327 33.4247 33.7199 33.8967 34.2692 36.1015 37.3690 39.6505 46.8519 47.5478 48.1341 48.1807 48.2621 48.3635 48.5359 48.6036 48.6240 48.7241 48.8012 48.8989 49.0181 49.2084 49.4065 49.4207 49.5756 50.1988 51.7529 52.9997 53.7363 53.7890 54.2711 55.4772 67.7780 68.4199 68.7647 69.2164 69.6564 70.4096 73.5145 73.9739 74.4804 74.7502 75.1756 75.4449 687.2560 688.8167 692.5211 694.7365 694.8042 696.3349 -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 -0.896158 0.471693 0.469228 0.456905 0.463823 0.449727 -0.911168 0.456802 -0.913553 0.459301 0.456344 0.457043 -0.912554 0.459650 -0.918399 0.457456 -0.946640 0.440500 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 8.8962 0.5283 0.5308 0.5431 0.5362 0.5503 8.9112 0.5432 8.9136 0.5407 0.5437 0.5430 8.9126 0.5403 8.9184 0.5425 8.9466 0.5595 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 -0.8962 0.4717 0.4692 0.4569 0.4638 0.4497 -0.9112 0.4568 -0.9136 0.4593 0.4563 0.4570 -0.9126 0.4597 -0.9184 0.4575 -0.9466 0.4405 1.6933 0.7631 0.8041 0.7752 0.8084 0.8253 1.6220 0.8139 1.6297 0.7734 0.7763 0.8194 1.6301 0.7727 1.6178 0.8182 1.5916 0.8305 1.6933 0.7631 0.8041 0.7752 0.8084 0.8253 1.6220 0.8139 1.6297 0.7734 0.7763 0.8194 1.6301 0.7727 1.6178 0.8182 1.5916 0.8305 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.7607 0.6294 0.1394 0.1249 0.1717 0.7769 0.6685 0.1517 0.6749 0.6877 0.7775 0.1304 0.7747 0.6522 0.1682 0.7744 0.1583 0.6595 0.7008 0 1 0 2 0 4 0 7 2 8 3 14 4 12 5 14 5 16 6 7 6 10 6 17 8 9 8 11 11 16 12 13 12 15 14 15 16 17 -0.005859532 -457.676136229998 -1.31197 -0.19361 -1.50558 -0.88570 -0.18646 -1.07216 0.66905 0.18026 0.84931 2.03412 5.17031 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:-.8661,-1.5255,.6223;-1.1912,-2.3496,.9982;.1126,-1.5276,.7609;.6685,2.914,.8021;-1.3639,.0032,1.3456;1.0617,1.276,-.6919;-.7691,-.8661,-2.0858;-.8935,-1.1935,-1.1748;1.809,-1.2906,.8034;2.1755,-2.0698,.3736;-1.3577,-.1073,-2.1432;1.8107,-.5984,.1007;-1.565,.9063,1.6693;-2.4447,1.0942,1.3281;.0871,2.4747,.1745;-.5102,1.9246,.7294;1.531,.5583,-1.17;.8107,.0701,-1.6092; 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 296.1917073134 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 3.413e-02 Time for diagonalization 0.005 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.007 sec Total time needed 0.012 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:-.8661,-1.5255,.6223;-1.1912,-2.3496,.9982;.1126,-1.5276,.7609;.6685,2.914,.8021;-1.3639,.0032,1.3456;1.0617,1.276,-.6919;-.7691,-.8661,-2.0858;-.8935,-1.1935,-1.1748;1.809,-1.2906,.8034;2.1755,-2.0698,.3736;-1.3577,-.1073,-2.1432;1.8107,-.5984,.1007;-1.565,.9063,1.6693;-2.4447,1.0942,1.3281;.0871,2.4747,.1745;-.5102,1.9246,.7294;1.531,.5583,-1.17;.8107,.0701,-1.6092; 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 1318 GEPOL Volume 706.9909 GEPOL Surface-area 582.4686 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.2s -457.71771360 296.19170731 -753.90942092 -1220.67778910 466.76836818 -0.05785327 -912.59104439 454.87333079 2.00625313 30.000050588824 30.000050588824 60.000101177649 -30.069488064040 -2.678185778598 -32.747673842637 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 -530.3794 -530.0823 -530.0731 -530.0383 -529.9576 -529.7467 -30.5443 -30.1522 -30.0491 -29.9869 -29.6836 -29.4177 -16.3369 -15.8736 -15.7922 -15.7857 -15.6982 -15.5428 -13.1496 -12.9166 -12.3676 -12.1634 -11.9707 -11.5232 -10.2541 -10.0132 -9.9829 -9.9321 -9.8930 -9.6886 3.0531 4.4807 4.8096 4.9002 5.4204 6.7028 7.8872 8.1548 8.7233 9.1498 9.6073 9.7341 22.4105 22.9390 23.1483 23.8724 23.9652 24.5566 25.0881 25.5731 25.9713 26.4374 26.9832 27.1967 27.4685 27.8997 28.1537 28.6531 29.0558 30.7221 31.2057 31.3527 31.5209 31.7591 32.5269 33.4404 33.7129 33.9062 34.2491 36.1163 37.3709 39.6338 46.8602 47.5495 48.1374 48.1856 48.2652 48.3657 48.5392 48.6080 48.6262 48.7255 48.8054 48.8977 49.0194 49.2155 49.4091 49.4191 49.5669 50.2140 51.7367 52.9993 53.7348 53.7867 54.2565 55.4803 67.7725 68.4294 68.7802 69.1584 69.6670 70.4301 73.5227 73.9632 74.4966 74.7657 75.1750 75.4473 687.2609 688.8161 692.5367 694.7391 694.8163 696.3608 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 -0.896303 0.471614 0.469270 0.456914 0.463799 0.449610 -0.911051 0.456801 -0.913840 0.459212 0.456409 0.457197 -0.912527 0.459666 -0.918172 0.457326 -0.946774 0.440849 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 8.8963 0.5284 0.5307 0.5431 0.5362 0.5504 8.9111 0.5432 8.9138 0.5408 0.5436 0.5428 8.9125 0.5403 8.9182 0.5427 8.9468 0.5592 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 -0.8963 0.4716 0.4693 0.4569 0.4638 0.4496 -0.9111 0.4568 -0.9138 0.4592 0.4564 0.4572 -0.9125 0.4597 -0.9182 0.4573 -0.9468 0.4408 1.6931 0.7632 0.8041 0.7752 0.8084 0.8255 1.6224 0.8139 1.6294 0.7735 0.7763 0.8193 1.6302 0.7727 1.6181 0.8183 1.5917 0.8302 1.6931 0.7632 0.8041 0.7752 0.8084 0.8255 1.6224 0.8139 1.6294 0.7735 0.7763 0.8193 1.6302 0.7727 1.6181 0.8183 1.5917 0.8302 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.7607 0.6290 0.1393 0.1251 0.1721 0.7769 0.6685 0.1519 0.6747 0.6875 0.7775 0.1308 0.7747 0.6513 0.1689 0.7743 0.1584 0.6596 0.7001 0 1 0 2 0 4 0 7 2 8 3 14 4 12 5 14 5 16 6 7 6 10 6 17 8 9 8 11 11 16 12 13 12 15 14 15 16 17 -0.005861389 -457.676157538300 -1.31137 -0.19406 -1.50543 -0.89766 -0.18571 -1.08337 0.65914 0.17774 0.83688 2.03480 5.17204 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:-.866,-1.5218,.6228;-1.191,-2.346,.9986;.1132,-1.5236,.7607;.6749,2.9039,.805;-1.3671,.0056,1.3484;1.061,1.2743,-.6901;-.7644,-.8703,-2.0879;-.8866,-1.1951,-1.1754;1.8069,-1.287,.7993;2.175,-2.0658,.3701;-1.3551,-.1125,-2.1458;1.8072,-.5942,.096;-1.5688,.9085,1.6722;-2.4473,1.0975,1.3286;.0871,2.4722,.177;-.51,1.9222,.7325;1.5288,.5573,-1.1707;.8077,.068,-1.6081; 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 296.3101186153 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 3.406e-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:-.866,-1.5218,.6228;-1.191,-2.346,.9986;.1132,-1.5236,.7607;.6749,2.9039,.805;-1.3671,.0056,1.3484;1.061,1.2743,-.6901;-.7644,-.8703,-2.0879;-.8866,-1.1951,-1.1754;1.8069,-1.287,.7993;2.175,-2.0658,.3701;-1.3551,-.1125,-2.1458;1.8072,-.5942,.096;-1.5688,.9085,1.6722;-2.4473,1.0975,1.3286;.0871,2.4722,.177;-.51,1.9222,.7325;1.5288,.5573,-1.1707;.8077,.068,-1.6081; 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 1316 GEPOL Volume 706.6663 GEPOL Surface-area 582.0460 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.2s -457.71771357 296.31011862 -754.02783218 -1220.90846066 466.88062848 -0.05790608 -912.58866477 454.87095121 2.00625840 30.000048583127 30.000048583127 60.000097166254 -30.069426091834 -2.678287742729 -32.747713834563 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 -530.3708 -530.0846 -530.0622 -530.0406 -529.9588 -529.7490 -30.5407 -30.1514 -30.0480 -29.9827 -29.6801 -29.4134 -16.3345 -15.8765 -15.7862 -15.7789 -15.6937 -15.5467 -13.1473 -12.9166 -12.3677 -12.1616 -11.9733 -11.5258 -10.2498 -10.0079 -9.9826 -9.9323 -9.8902 -9.6894 3.0550 4.4820 4.8109 4.8971 5.4210 6.7116 7.8898 8.1548 8.7383 9.1568 9.6183 9.7419 22.4068 22.9397 23.1358 23.8715 23.9621 24.5564 25.0758 25.5692 25.9643 26.4357 26.9916 27.1958 27.4625 27.8987 28.1647 28.6588 29.0542 30.7316 31.2268 31.3638 31.5264 31.7773 32.5265 33.4661 33.7152 33.9069 34.2587 36.1225 37.3754 39.6541 46.8693 47.5554 48.1413 48.1848 48.2710 48.3668 48.5423 48.6146 48.6272 48.7263 48.8073 48.8957 49.0188 49.2237 49.4136 49.4251 49.5699 50.2066 51.7233 52.9999 53.7330 53.7868 54.2262 55.4861 67.7733 68.4347 68.7975 69.1465 69.6825 70.4461 73.5499 73.9608 74.5339 74.7845 75.1613 75.4685 687.2706 688.8204 692.5687 694.7480 694.8395 696.4060 -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 -0.896478 0.471527 0.469258 0.456958 0.463793 0.449658 -0.910880 0.456820 -0.914129 0.459122 0.456466 0.457263 -0.912478 0.459692 -0.918145 0.457302 -0.946706 0.440958 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 8.8965 0.5285 0.5307 0.5430 0.5362 0.5503 8.9109 0.5432 8.9141 0.5409 0.5435 0.5427 8.9125 0.5403 8.9181 0.5427 8.9467 0.5590 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 -0.8965 0.4715 0.4693 0.4570 0.4638 0.4497 -0.9109 0.4568 -0.9141 0.4591 0.4565 0.4573 -0.9125 0.4597 -0.9181 0.4573 -0.9467 0.4410 1.6928 0.7633 0.8041 0.7751 0.8085 0.8255 1.6229 0.8139 1.6291 0.7736 0.7762 0.8192 1.6303 0.7727 1.6183 0.8183 1.5921 0.8302 1.6928 0.7633 0.8041 0.7751 0.8085 0.8255 1.6229 0.8139 1.6291 0.7736 0.7762 0.8192 1.6303 0.7727 1.6183 0.8183 1.5921 0.8302 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.7608 0.6285 0.1393 0.1252 0.1726 0.7769 0.6686 0.1521 0.6745 0.6873 0.7774 0.1315 0.7748 0.6502 0.1700 0.7743 0.1585 0.6596 0.6994 0 1 0 2 0 4 0 7 2 8 3 14 4 12 5 14 5 16 6 7 6 10 6 17 8 9 8 11 11 16 12 13 12 15 14 15 16 17 -0.005867071 -457.676064768824 -1.30265 -0.19421 -1.49685 -0.90183 -0.18371 -1.08554 0.66153 0.17540 0.83693 2.02964 5.15892 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:-.866,-1.5179,.623;-1.1905,-2.3421,.9992;.1136,-1.5192,.7601;.6758,2.8994,.8099;-1.3701,.008,1.3504;1.0589,1.2736,-.6926;-.7571,-.874,-2.0879;-.8862,-1.1989,-1.1763;1.805,-1.2839,.7959;2.172,-2.0632,.3667;-1.3498,-.1182,-2.1504;1.8052,-.5907,.092;-1.571,.9106,1.6753;-2.4502,1.1002,1.3339;.0907,2.4672,.1804;-.5104,1.9205,.7348;1.5276,.5551,-1.17;.808,.0667,-1.6114; 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 296.4947253954 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 3.397e-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 0.009 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:-.866,-1.5179,.623;-1.1905,-2.3421,.9992;.1136,-1.5192,.7601;.6758,2.8994,.8099;-1.3701,.008,1.3504;1.0589,1.2736,-.6926;-.7571,-.874,-2.0879;-.8862,-1.1989,-1.1763;1.805,-1.2839,.7959;2.172,-2.0632,.3667;-1.3498,-.1182,-2.1504;1.8052,-.5907,.092;-1.571,.9106,1.6753;-2.4502,1.1002,1.3339;.0907,2.4672,.1804;-.5104,1.9205,.7348;1.5276,.5551,-1.17;.808,.0667,-1.6114; 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 1315 GEPOL Volume 706.1560 GEPOL Surface-area 581.3833 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.2s -457.71794805 296.49472540 -754.21267345 -1221.29272715 467.08005370 -0.05767916 -912.59308410 454.87513605 2.00624965 30.000047669736 30.000047669736 60.000095339471 -30.069532974163 -2.678467398372 -32.748000372535 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 -530.3704 -530.0816 -530.0590 -530.0543 -529.9759 -529.7455 -30.5403 -30.1548 -30.0499 -29.9855 -29.6817 -29.4095 -16.3326 -15.8781 -15.7872 -15.7824 -15.6934 -15.5520 -13.1461 -12.9274 -12.3704 -12.1601 -11.9773 -11.5240 -10.2477 -10.0048 -9.9816 -9.9361 -9.8980 -9.6832 3.0616 4.4859 4.8135 4.8957 5.4231 6.7264 7.8902 8.1574 8.7524 9.1630 9.6308 9.7602 22.3906 22.9265 23.1307 23.8668 23.9649 24.5471 25.0601 25.5699 25.9503 26.4260 26.9976 27.1958 27.4614 27.8875 28.1701 28.6599 29.0678 30.7382 31.2582 31.3816 31.5319 31.8024 32.5241 33.4928 33.7203 33.9151 34.2444 36.1252 37.3624 39.6339 46.8783 47.5562 48.1450 48.1813 48.2739 48.3694 48.5447 48.6109 48.6244 48.7244 48.8034 48.8908 49.0187 49.2298 49.4102 49.4196 49.5623 50.2077 51.7422 52.9893 53.7350 53.7769 54.2021 55.4733 67.7631 68.4475 68.8241 69.1499 69.7061 70.4928 73.5587 73.9530 74.5641 74.8301 75.1744 75.5339 687.2833 688.8184 692.5695 694.7572 694.8511 696.4534 -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 -0.896666 0.471418 0.469261 0.456974 0.463805 0.449872 -0.910674 0.456893 -0.914657 0.458993 0.456537 0.457470 -0.912412 0.459699 -0.918111 0.457378 -0.946964 0.441185 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 8.8967 0.5286 0.5307 0.5430 0.5362 0.5501 8.9107 0.5431 8.9147 0.5410 0.5435 0.5425 8.9124 0.5403 8.9181 0.5426 8.9470 0.5588 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 -0.8967 0.4714 0.4693 0.4570 0.4638 0.4499 -0.9107 0.4569 -0.9147 0.4590 0.4565 0.4575 -0.9124 0.4597 -0.9181 0.4574 -0.9470 0.4412 1.6926 0.7634 0.8041 0.7751 0.8084 0.8253 1.6235 0.8139 1.6285 0.7737 0.7761 0.8191 1.6304 0.7727 1.6184 0.8183 1.5922 0.8301 1.6926 0.7634 0.8041 0.7751 0.8084 0.8253 1.6235 0.8139 1.6285 0.7737 0.7761 0.8191 1.6304 0.7727 1.6184 0.8183 1.5922 0.8301 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.7609 0.6279 0.1393 0.1254 0.1732 0.7768 0.6685 0.1524 0.6739 0.6871 0.7774 0.1322 0.7749 0.6487 0.1713 0.7743 0.1587 0.6594 0.6986 0 1 0 2 0 4 0 7 2 8 3 14 4 12 5 14 5 16 6 7 6 10 6 17 8 9 8 11 11 16 12 13 12 15 14 15 16 17 -0.005870879 -457.676197171735 -1.31682 -0.19650 -1.51332 -0.89738 -0.18024 -1.07762 0.65191 0.17228 0.82420 2.03241 5.16598 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:-.8665,-1.5161,.6228;-1.1909,-2.3405,.9986;.1131,-1.5176,.7598;.6775,2.8974,.8108;-1.3701,.0087,1.3522;1.0566,1.2722,-.6916;-.7566,-.8761,-2.0889;-.884,-1.2003,-1.1769;1.8042,-1.2819,.795;2.1711,-2.0625,.3682;-1.3484,-.1203,-2.1509;1.8054,-.591,.089;-1.5722,.9113,1.6767;-2.4507,1.1006,1.3331;.0902,2.4676,.1824;-.5087,1.9188,.7371;1.5271,.5567,-1.1722;.8081,.0661,-1.6121; 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 296.4858843465 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 3.398e-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:-.8665,-1.5161,.6228;-1.1909,-2.3405,.9986;.1131,-1.5176,.7598;.6775,2.8974,.8108;-1.3701,.0087,1.3522;1.0566,1.2722,-.6916;-.7566,-.8761,-2.0889;-.884,-1.2003,-1.1769;1.8042,-1.2819,.795;2.1711,-2.0625,.3682;-1.3484,-.1203,-2.1509;1.8054,-.591,.089;-1.5722,.9113,1.6767;-2.4507,1.1006,1.3331;.0902,2.4676,.1824;-.5087,1.9188,.7371;1.5271,.5567,-1.1722;.8081,.0661,-1.6121; 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 1314 GEPOL Volume 706.1691 GEPOL Surface-area 581.4169 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.2s -457.71788170 296.48588435 -754.20376605 -1221.26370072 467.05993467 -0.05778359 -912.59247075 454.87458905 2.00625072 30.000047317651 30.000047317651 60.000094635302 -30.069753121812 -2.678477166297 -32.748230288109 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 -530.3736 -530.0829 -530.0627 -530.0476 -529.9579 -529.7427 -30.5422 -30.1542 -30.0503 -29.9885 -29.6812 -29.4097 -16.3332 -15.8786 -15.7874 -15.7826 -15.6952 -15.5508 -13.1475 -12.9229 -12.3704 -12.1618 -11.9770 -11.5255 -10.2484 -10.0054 -9.9822 -9.9357 -9.8926 -9.6847 3.0611 4.4877 4.8134 4.8984 5.4245 6.7272 7.8907 8.1567 8.7532 9.1627 9.6308 9.7576 22.3902 22.9363 23.1299 23.8690 23.9647 24.5461 25.0626 25.5696 25.9538 26.4296 27.0023 27.1987 27.4604 27.8871 28.1722 28.6599 29.0656 30.7394 31.2633 31.3868 31.5353 31.8001 32.5236 33.4925 33.7296 33.9123 34.2497 36.1252 37.3591 39.6433 46.8819 47.5567 48.1422 48.1804 48.2728 48.3684 48.5440 48.6134 48.6254 48.7254 48.8016 48.8926 49.0191 49.2309 49.4113 49.4230 49.5634 50.2020 51.7383 52.9852 53.7336 53.7758 54.2026 55.4760 67.7717 68.4530 68.8229 69.1708 69.7061 70.4928 73.5627 73.9661 74.5576 74.8291 75.1656 75.5141 687.2844 688.8256 692.5755 694.7589 694.8622 696.4544 -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 -0.896723 0.471382 0.469332 0.456865 0.463804 0.449980 -0.910669 0.456878 -0.914804 0.458940 0.456531 0.457617 -0.912419 0.459737 -0.918068 0.457401 -0.947131 0.441347 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 8.8967 0.5286 0.5307 0.5431 0.5362 0.5500 8.9107 0.5431 8.9148 0.5411 0.5435 0.5424 8.9124 0.5403 8.9181 0.5426 8.9471 0.5587 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 -0.8967 0.4714 0.4693 0.4569 0.4638 0.4500 -0.9107 0.4569 -0.9148 0.4589 0.4565 0.4576 -0.9124 0.4597 -0.9181 0.4574 -0.9471 0.4413 1.6926 0.7634 0.8041 0.7751 0.8084 0.8252 1.6235 0.8139 1.6284 0.7738 0.7761 0.8190 1.6305 0.7727 1.6184 0.8183 1.5921 0.8300 1.6926 0.7634 0.8041 0.7751 0.8084 0.8252 1.6235 0.8139 1.6284 0.7738 0.7761 0.8190 1.6305 0.7727 1.6184 0.8183 1.5921 0.8300 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.7609 0.6276 0.1394 0.1255 0.1734 0.7769 0.6685 0.1524 0.6738 0.6870 0.7773 0.1323 0.7749 0.6483 0.1715 0.7743 0.1588 0.6592 0.6983 0 1 0 2 0 4 0 7 2 8 3 14 4 12 5 14 5 16 6 7 6 10 6 17 8 9 8 11 11 16 12 13 12 15 14 15 16 17 -0.005871638 -457.676133903236 -1.30967 -0.19618 -1.50585 -0.90843 -0.18012 -1.08855 0.65395 0.17219 0.82614 2.03348 5.16869 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:-.8673,-1.5125,.623;-1.1909,-2.3373,.9987;.1125,-1.5137,.7594;.685,2.8867,.8162;-1.3719,.0105,1.3539;1.0547,1.272,-.6925;-.7522,-.8819,-2.0906;-.8791,-1.202,-1.177;1.8025,-1.2799,.7935;2.1703,-2.0586,.3642;-1.3471,-.1295,-2.1575;1.8022,-.587,.0889;-1.5738,.9127,1.6797;-2.452,1.1031,1.3354;.0917,2.4672,.1866;-.5109,1.92,.739;1.5255,.5572,-1.1743;.8062,.0661,-1.6134; 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 296.5090456515 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 3.393e-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:-.8673,-1.5125,.623;-1.1909,-2.3373,.9987;.1125,-1.5137,.7594;.685,2.8867,.8162;-1.3719,.0105,1.3539;1.0547,1.272,-.6925;-.7522,-.8819,-2.0906;-.8791,-1.202,-1.177;1.8025,-1.2799,.7935;2.1703,-2.0586,.3642;-1.3471,-.1295,-2.1575;1.8022,-.587,.0889;-1.5738,.9127,1.6797;-2.452,1.1031,1.3354;.0917,2.4672,.1866;-.5109,1.92,.739;1.5255,.5572,-1.1743;.8062,.0661,-1.6134; 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 1318 GEPOL Volume 705.9946 GEPOL Surface-area 581.2217 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.2s -457.71794672 296.50904565 -754.22699237 -1221.30321446 467.07622210 -0.05779601 -912.59312743 454.87518072 2.00624955 30.000044769891 30.000044769891 60.000089539781 -30.069685448229 -2.678515084049 -32.748200532278 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 -530.3711 -530.0803 -530.0623 -530.0495 -529.9690 -529.7496 -30.5430 -30.1545 -30.0513 -29.9908 -29.6810 -29.4101 -16.3343 -15.8788 -15.7890 -15.7853 -15.6928 -15.5490 -13.1481 -12.9236 -12.3722 -12.1635 -11.9813 -11.5285 -10.2475 -10.0043 -9.9805 -9.9376 -9.8958 -9.6860 3.0633 4.4897 4.8127 4.8979 5.4259 6.7320 7.8937 8.1609 8.7537 9.1670 9.6341 9.7534 22.3860 22.9403 23.1290 23.8717 23.9626 24.5422 25.0586 25.5699 25.9511 26.4320 27.0052 27.1986 27.4534 27.8811 28.1835 28.6629 29.0719 30.7431 31.2746 31.3900 31.5436 31.7947 32.5284 33.4957 33.7269 33.9094 34.2578 36.1329 37.3642 39.6591 46.8864 47.5596 48.1398 48.1791 48.2719 48.3673 48.5430 48.6150 48.6246 48.7255 48.7991 48.8905 49.0193 49.2343 49.4113 49.4252 49.5630 50.1983 51.7232 52.9864 53.7337 53.7676 54.1914 55.4864 67.7900 68.4651 68.8273 69.1462 69.7126 70.5034 73.5904 73.9771 74.5675 74.8331 75.1741 75.4906 687.2871 688.8251 692.5893 694.7684 694.8635 696.4660 -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 -0.896752 0.471359 0.469384 0.456932 0.463816 0.449963 -0.910647 0.456926 -0.914834 0.458947 0.456528 0.457569 -0.912436 0.459728 -0.918066 0.457350 -0.947188 0.441421 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 8.8968 0.5286 0.5306 0.5431 0.5362 0.5500 8.9106 0.5431 8.9148 0.5411 0.5435 0.5424 8.9124 0.5403 8.9181 0.5427 8.9472 0.5586 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 -0.8968 0.4714 0.4694 0.4569 0.4638 0.4500 -0.9106 0.4569 -0.9148 0.4589 0.4565 0.4576 -0.9124 0.4597 -0.9181 0.4573 -0.9472 0.4414 1.6927 0.7634 0.8040 0.7751 0.8084 0.8251 1.6236 0.8139 1.6284 0.7738 0.7761 0.8190 1.6305 0.7727 1.6184 0.8183 1.5922 0.8300 1.6927 0.7634 0.8040 0.7751 0.8084 0.8251 1.6236 0.8139 1.6284 0.7738 0.7761 0.8190 1.6305 0.7727 1.6184 0.8183 1.5922 0.8300 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.7610 0.6273 0.1395 0.1258 0.1736 0.7768 0.6684 0.1525 0.6737 0.6868 0.7773 0.1327 0.7749 0.6480 0.1719 0.7743 0.1589 0.6592 0.6980 0 1 0 2 0 4 0 7 2 8 3 14 4 12 5 14 5 16 6 7 6 10 6 17 8 9 8 11 11 16 12 13 12 15 14 15 16 17 -0.005873078 -457.676164890941 -1.31004 -0.19626 -1.50630 -0.91158 -0.17999 -1.09157 0.64905 0.17176 0.82081 2.03327 5.16817 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:-.8674,-1.5141,.6226;-1.191,-2.3386,.9989;.1123,-1.5148,.7593;.6823,2.8921,.8133;-1.372,.0095,1.3531;1.057,1.2737,-.6933;-.7532,-.8805,-2.0904;-.8817,-1.2023,-1.1776;1.803,-1.2802,.7944;2.1707,-2.06,.3669;-1.3479,-.127,-2.1568;1.8032,-.5887,.0888;-1.5732,.9117,1.6793;-2.4511,1.1028,1.3351;.0912,2.4662,.1855;-.5088,1.9189,.7407;1.526,.557,-1.1736;.8059,.0676,-1.6131; 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 296.4949327082 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 3.395e-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 0.013 sec Total time needed 0.017 sec 0 1 pbeh-3c DEFGRID2 loosescf smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 cpcm smd true smdsolvent "WATER" 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:-.8674,-1.5141,.6226;-1.191,-2.3386,.9989;.1123,-1.5148,.7593;.6823,2.8921,.8133;-1.372,.0095,1.3531;1.057,1.2737,-.6933;-.7532,-.8805,-2.0904;-.8817,-1.2023,-1.1776;1.803,-1.2802,.7944;2.1707,-2.06,.3669;-1.3479,-.127,-2.1568;1.8032,-.5887,.0888;-1.5732,.9117,1.6793;-2.4511,1.1028,1.3351;.0912,2.4662,.1855;-.5088,1.9189,.7407;1.526,.557,-1.1736;.8059,.0676,-1.6131; 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 1317 GEPOL Volume 706.0978 GEPOL Surface-area 581.3184 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.2s -457.71793633 296.49493271 -754.21286904 -1221.28418354 467.07131450 -0.05774367 -912.59171324 454.87377691 2.00625263 30.000047302154 30.000047302154 60.000094604307 -30.069585092037 -2.678497154569 -32.748082246606 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 -530.3747 -530.0873 -530.0619 -530.0408 -529.9570 -529.7506 -30.5427 -30.1539 -30.0504 -29.9849 -29.6804 -29.4099 -16.3339 -15.8797 -15.7853 -15.7814 -15.6925 -15.5514 -13.1476 -12.9234 -12.3700 -12.1630 -11.9768 -11.5264 -10.2482 -10.0051 -9.9823 -9.9338 -9.8922 -9.6851 3.0634 4.4886 4.8126 4.8955 5.4246 6.7294 7.8912 8.1606 8.7540 9.1652 9.6324 9.7567 22.3915 22.9329 23.1320 23.8697 23.9647 24.5443 25.0598 25.5683 25.9543 26.4304 27.0045 27.1960 27.4574 27.8846 28.1774 28.6599 29.0709 30.7345 31.2732 31.3907 31.5392 31.7961 32.5261 33.4958 33.7282 33.9083 34.2484 36.1220 37.3581 39.6503 46.8834 47.5574 48.1403 48.1817 48.2737 48.3688 48.5432 48.6148 48.6259 48.7256 48.8027 48.8912 49.0191 49.2324 49.4111 49.4236 49.5648 50.2037 51.7314 52.9859 53.7340 53.7735 54.1940 55.4832 67.7748 68.4546 68.8272 69.1642 69.7077 70.4969 73.5751 73.9649 74.5662 74.8260 75.1675 75.5183 687.2849 688.8265 692.5861 694.7594 694.8649 696.4615 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 -0.896776 0.471361 0.469416 0.456864 0.463850 0.449962 -0.910566 0.456844 -0.914894 0.458931 0.456599 0.457608 -0.912463 0.459739 -0.918025 0.457370 -0.947278 0.441458 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 8.8968 0.5286 0.5306 0.5431 0.5362 0.5500 8.9106 0.5432 8.9149 0.5411 0.5434 0.5424 8.9125 0.5403 8.9180 0.5426 8.9473 0.5585 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 -0.8968 0.4714 0.4694 0.4569 0.4638 0.4500 -0.9106 0.4568 -0.9149 0.4589 0.4566 0.4576 -0.9125 0.4597 -0.9180 0.4574 -0.9473 0.4415 1.6926 0.7634 0.8040 0.7751 0.8084 0.8251 1.6237 0.8140 1.6283 0.7738 0.7761 0.8190 1.6305 0.7727 1.6185 0.8183 1.5921 0.8300 1.6926 0.7634 0.8040 0.7751 0.8084 0.8251 1.6237 0.8140 1.6283 0.7738 0.7761 0.8190 1.6305 0.7727 1.6185 0.8183 1.5921 0.8300 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.7609 0.6273 0.1395 0.1257 0.1736 0.7769 0.6684 0.1525 0.6737 0.6869 0.7773 0.1328 0.7749 0.6479 0.1720 0.7743 0.1589 0.6592 0.6979 0 1 0 2 0 4 0 7 2 8 3 14 4 12 5 14 5 16 6 7 6 10 6 17 8 9 8 11 11 16 12 13 12 15 14 15 16 17 -0.005871174 -457.676166606522 -1.30998 -0.19682 -1.50680 -0.90489 -0.17966 -1.08455 0.64897 0.17148 0.82045 2.02974 5.15918 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:-.8674,-1.5141,.6226;-1.191,-2.3386,.9989;.1123,-1.5148,.7593;.6823,2.8921,.8133;-1.372,.0095,1.3531;1.057,1.2737,-.6933;-.7532,-.8805,-2.0904;-.8817,-1.2023,-1.1776;1.803,-1.2802,.7944;2.1707,-2.06,.3669;-1.3479,-.127,-2.1568;1.8032,-.5887,.0888;-1.5732,.9117,1.6793;-2.4511,1.1028,1.3351;.0912,2.4662,.1855;-.5088,1.9189,.7407;1.526,.557,-1.1736;.8059,.0676,-1.6131; 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 296.4949327082 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 3.395e-02 Time for diagonalization 0.004 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.007 sec Total time needed 0.011 sec 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:-.8674,-1.5141,.6226;-1.191,-2.3386,.9989;.1123,-1.5148,.7593;.6823,2.8921,.8133;-1.372,.0095,1.3531;1.057,1.2737,-.6933;-.7532,-.8805,-2.0904;-.8817,-1.2023,-1.1776;1.803,-1.2802,.7944;2.1707,-2.06,.3669;-1.3479,-.127,-2.1568;1.8032,-.5887,.0888;-1.5732,.9117,1.6793;-2.4511,1.1028,1.3351;.0912,2.4662,.1855;-.5088,1.9189,.7407;1.526,.557,-1.1736;.8059,.0676,-1.6131; 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 1317 GEPOL Volume 706.0978 GEPOL Surface-area 581.3184 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.2s -457.71797239 296.49493271 -754.21290510 -1221.28432732 467.07142223 -0.05774936 -912.59215785 454.87418547 2.00625181 30.000047308483 30.000047308483 60.000094616966 -30.069517275489 -2.678494671954 -32.748011947443 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 -530.3721 -530.0799 -530.0628 -530.0543 -529.9688 -529.7444 -30.5425 -30.1544 -30.0505 -29.9884 -29.6809 -29.4095 -16.3336 -15.8786 -15.7877 -15.7837 -15.6933 -15.5506 -13.1474 -12.9243 -12.3715 -12.1629 -11.9784 -11.5266 -10.2476 -10.0046 -9.9813 -9.9377 -9.8953 -9.6839 3.0630 4.4884 4.8128 4.8942 5.4247 6.7287 7.8913 8.1597 8.7536 9.1649 9.6326 9.7564 22.3914 22.9327 23.1313 23.8692 23.9644 24.5439 25.0598 25.5691 25.9529 26.4283 27.0037 27.1957 27.4573 27.8836 28.1771 28.6595 29.0705 30.7338 31.2728 31.3901 31.5389 31.7957 32.5260 33.4963 33.7262 33.9082 34.2470 36.1223 37.3580 39.6498 46.8823 47.5575 48.1408 48.1801 48.2732 48.3686 48.5441 48.6140 48.6255 48.7257 48.8001 48.8904 49.0190 49.2325 49.4103 49.4229 49.5630 50.2035 51.7310 52.9858 53.7341 53.7730 54.1944 55.4809 67.7729 68.4534 68.8279 69.1623 69.7082 70.4973 73.5741 73.9635 74.5663 74.8260 75.1668 75.5185 687.2834 688.8250 692.5786 694.7639 694.8612 696.4626 -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 -0.896751 0.471351 0.469398 0.456901 0.463823 0.449988 -0.910648 0.456872 -0.914899 0.458938 0.456661 0.457594 -0.912418 0.459723 -0.918112 0.457386 -0.947242 0.441434 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 8.8968 0.5286 0.5306 0.5431 0.5362 0.5500 8.9106 0.5431 8.9149 0.5411 0.5433 0.5424 8.9124 0.5403 8.9181 0.5426 8.9472 0.5586 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 -0.8968 0.4714 0.4694 0.4569 0.4638 0.4500 -0.9106 0.4569 -0.9149 0.4589 0.4567 0.4576 -0.9124 0.4597 -0.9181 0.4574 -0.9472 0.4414 1.6927 0.7634 0.8040 0.7751 0.8084 0.8251 1.6237 0.8140 1.6283 0.7738 0.7760 0.8190 1.6305 0.7727 1.6184 0.8183 1.5921 0.8300 1.6927 0.7634 0.8040 0.7751 0.8084 0.8251 1.6237 0.8140 1.6283 0.7738 0.7760 0.8190 1.6305 0.7727 1.6184 0.8183 1.5921 0.8300 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.7610 0.6273 0.1395 0.1257 0.1736 0.7769 0.6684 0.1525 0.6737 0.6869 0.7772 0.1328 0.7749 0.6479 0.1720 0.7743 0.1589 0.6592 0.6979 0 1 0 2 0 4 0 7 2 8 3 14 4 12 5 14 5 16 6 7 6 10 6 17 8 9 8 11 11 16 12 13 12 15 14 15 16 17 -0.005871174 -457.676202665801 -1.30998 -0.19691 -1.50688 -0.90489 -0.17958 -1.08447 0.64897 0.17160 0.82056 2.02980 5.15935