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 O H H H H H O H O H H H O H O H O 1 2 2 2 2 2 1 2 1 2 2 2 1 2 1 2 1 95.9964 AuxInfo=1/0/N:9;15;13;17;7;1/CRV:;;;;;1.1/rA:17nO1HHHHHOHOHHHOHOHO/rB:;s1;;;;;s7;s2;s9;s7;;s5;s13;s4;s15;s6s12;/rC:.0653,.3602,-1.5401;-1.0777,1.0761,1.1671;.0475,.5394,-2.4833;-.2256,1.5745,-.682;1.4034,-1.1781,.9002;1.3367,-.3011,-1.0949;-1.6419,-1.3144,-.6692;-.9828,-.6599,-1.0895;-1.441,.2909,1.626;-1.6594,-.3051,.8828;-1.0804,-2.0103,-.314;2.7219,-.0465,-.392;.9946,-1.3309,1.7744;.2117,-.7587,1.7741;-.4382,2.3108,-.0056;-1.2676,2.6891,-.3109;2.1594,-.7643,-.696; 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 415 RIJ-ON(X) (HFX calculated with O(N)) on functions 415 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge -1 Mult 1 NEL 60 Dim 112 ENuc 292.1528495377 Eh CNVDIIS on DIISMaxIt 12 DIISStart 0.200000 DIISMaxEq 5 DIISBfac 1.050 DIISMaxC 10.000 CNVTRAH auto Auto Start mean grad. ratio tolernc. 1.125000 Auto Start start iteration 1 Auto Start num. interpolation iter. 10 iterations 16 iterations Maxiter - #DIIS iter Number of Davidson start vectors 2 Converg. threshold I (grad. norm) 1.000e-04 Converg. threshold II (energy diff.) 1.000e-05 Micro threshold 0.100 Minimum threshold for Micro iter. 0.010 NR start threshold (gradient norm) 0.001 Initial trust radius 0.400 Minimum AH scaling param. (alpha) 1.000 Maximum AH scaling param. (alpha) 1000.000 Orbital update algorithm Taylor David. guess on Maximum white noise 0.010 Quad. conv. algorithm NR COSX micro iterations for RIJONX calc off CNVSOSCF off CNVShift on LevelShift 0.2500 ShiftErr 0.0010 CNVZerner off CNVDamp on DampFac 0.7000 DampMax 0.9800 DampMin 0.0000 DampErr 0.1000 CNVRico off MaxIter 125 SCFMode Direct Integral package SHARK and LIBINT hybrid scheme DirectResetFreq 20 Thresh 1.000e-09 Eh TCut 1.000e-10 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-05 Eh 1-El. energy change 1.000e-02 Eh TolErr 5.000e-04 Smallest eigenvalue 2.774e-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 -1 1 pbeh-3c DEFGRID2 loosescf smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 cpcm smd true smdsolvent "WATER" 95.9964 AuxInfo=1/0/N:9;15;13;17;7;1/CRV:;;;;;1.1/rA:17nO1HHHHHOHOHHHOHOHO/rB:;s1;;;;;s7;s2;s9;s7;;s5;s13;s4;s15;s6s12;/rC:.0653,.3602,-1.5401;-1.0777,1.0761,1.1671;.0475,.5394,-2.4833;-.2256,1.5745,-.682;1.4034,-1.1781,.9002;1.3367,-.3011,-1.0949;-1.6419,-1.3144,-.6692;-.9828,-.6599,-1.0895;-1.441,.2909,1.626;-1.6594,-.3051,.8828;-1.0804,-2.0103,-.314;2.7219,-.0465,-.392;.9946,-1.3309,1.7744;.2117,-.7587,1.7741;-.4382,2.3108,-.0056;-1.2676,2.6891,-.3109;2.1594,-.7643,-.696; 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 1238 GEPOL Volume 681.8567 GEPOL Surface-area 557.9083 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.1s -457.22885890 292.15284954 -749.38170844 -1223.82293426 474.44122582 -0.12735196 -911.69888106 454.47002216 2.00607045 29.999985174993 29.999985174993 59.999970349985 -30.030698977142 -2.684358581632 -32.715057558774 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 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 -529.4334 -529.3492 -529.3346 -529.2809 -529.1366 -528.3956 -29.6951 -29.3224 -29.1868 -29.1494 -28.8728 -27.2859 -15.3468 -15.2417 -15.2202 -15.1627 -15.0304 -12.6792 -12.1568 -11.9833 -11.9027 -11.6351 -10.8513 -9.5087 -9.3574 -9.3479 -9.3117 -9.2478 -8.3571 -8.3219 3.4952 4.9874 5.1949 5.7308 6.4992 7.5807 9.1509 9.1865 9.7957 10.8672 11.0915 22.9302 23.2460 23.5342 23.6899 24.1790 24.8983 26.0326 26.0956 26.3948 26.6740 26.8911 27.4880 27.8507 28.2240 28.4633 29.3263 29.5601 31.0858 31.5902 32.3467 33.1350 33.2429 33.4527 34.1734 35.0076 35.6391 36.2405 39.4669 39.9621 47.6591 48.3865 48.7881 48.9632 49.1049 49.2081 49.3072 49.4301 49.5756 49.6294 49.7336 50.1149 50.2586 50.3101 50.4908 50.6940 50.8180 50.9728 51.3798 52.3453 53.1477 53.8233 55.1864 55.8103 56.2509 69.4146 69.8221 69.9852 70.3938 70.5041 71.8933 74.9088 75.2845 77.7073 78.6561 79.2540 687.0833 690.8071 694.7440 695.4690 696.1125 698.7930 -1.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 O H H H H H O H O H H H O H O H O -0.974278 0.433536 0.413489 0.445619 0.428015 0.447000 -0.950024 0.445335 -0.958147 0.431564 0.434881 0.437912 -0.989890 0.419109 -0.950612 0.439188 -0.952698 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 O H H H H H O H O H H H O H O H O 8.9743 0.5665 0.5865 0.5544 0.5720 0.5530 8.9500 0.5547 8.9581 0.5684 0.5651 0.5621 8.9899 0.5809 8.9506 0.5608 8.9527 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 -0.9743 0.4335 0.4135 0.4456 0.4280 0.4470 -0.9500 0.4453 -0.9581 0.4316 0.4349 0.4379 -0.9899 0.4191 -0.9506 0.4392 -0.9527 1.6025 0.8436 0.8076 0.8325 0.8507 0.8307 1.5634 0.8344 1.5596 0.8432 0.7987 0.7914 1.4686 0.8539 1.5633 0.7907 1.5602 1.6025 0.8436 0.8076 0.8325 0.8507 0.8307 1.5634 0.8344 1.5596 0.8432 0.7987 0.7914 1.4686 0.8539 1.5633 0.7907 1.5602 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.7973 0.2475 0.2511 0.2439 0.6896 0.1566 0.5801 0.6971 0.1568 0.5751 0.5862 0.1494 0.7879 0.6941 0.1280 0.7904 0.7263 0.7899 0 2 0 3 0 5 0 7 1 8 1 14 3 14 4 12 4 16 5 16 6 7 6 9 6 10 8 9 8 13 11 16 12 13 14 15 -0.005946215 -457.186943021804 -0.01604 -0.08778 -0.10382 1.21034 -0.00578 1.20457 -2.13393 0.27998 -1.85396 2.21335 5.62589 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 O H H H H H O H O H H H O H O H O 1 2 2 2 2 2 1 2 1 2 2 2 1 2 1 2 1 95.9964 AuxInfo=1/0/N:9;15;13;17;7;1/CRV:;;;;;1.1/rA:17nO1HHHHHOHOHHHOHOHO/rB:;s1;;;;;s7;s2;s9;s7;;s5;s13;s4;s15;s6s12;/rC:.0638,.3592,-1.5407;-1.0795,1.0764,1.1687;.0461,.5385,-2.4838;-.2212,1.5736,-.6803;1.4184,-1.1622,.9114;1.3375,-.2948,-1.0897;-1.6403,-1.3158,-.6667;-.9843,-.6587,-1.0876;-1.4437,.2918,1.6277;-1.6613,-.3044,.8843;-1.0758,-2.0091,-.3114;2.7306,-.0505,-.4056;.9791,-1.3434,1.7666;.2049,-.759,1.7656;-.4379,2.3094,-.0045;-1.2669,2.6863,-.3124;2.1566,-.7656,-.6946; 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 415 RIJ-ON(X) (HFX calculated with O(N)) on functions 415 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge -1 Mult 1 NEL 60 Dim 112 ENuc 292.2643878176 Eh CNVDIIS on DIISMaxIt 12 DIISStart 0.200000 DIISMaxEq 5 DIISBfac 1.050 DIISMaxC 10.000 CNVTRAH auto Auto Start mean grad. ratio tolernc. 1.125000 Auto Start start iteration 1 Auto Start num. interpolation iter. 10 iterations 16 iterations Maxiter - #DIIS iter Number of Davidson start vectors 2 Converg. threshold I (grad. norm) 1.000e-04 Converg. threshold II (energy diff.) 1.000e-05 Micro threshold 0.100 Minimum threshold for Micro iter. 0.010 NR start threshold (gradient norm) 0.001 Initial trust radius 0.400 Minimum AH scaling param. (alpha) 1.000 Maximum AH scaling param. (alpha) 1000.000 Orbital update algorithm Taylor David. guess on Maximum white noise 0.010 Quad. conv. algorithm NR COSX micro iterations for RIJONX calc off CNVSOSCF off CNVShift on LevelShift 0.2500 ShiftErr 0.0010 CNVZerner off CNVDamp on DampFac 0.7000 DampMax 0.9800 DampMin 0.0000 DampErr 0.1000 CNVRico off MaxIter 125 SCFMode Direct Integral package SHARK and LIBINT hybrid scheme DirectResetFreq 20 Thresh 1.000e-09 Eh TCut 1.000e-10 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-05 Eh 1-El. energy change 1.000e-02 Eh TolErr 5.000e-04 Smallest eigenvalue 2.771e-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 -1 1 pbeh-3c DEFGRID2 loosescf smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 cpcm smd true smdsolvent "WATER" 95.9964 AuxInfo=1/0/N:9;15;13;17;7;1/CRV:;;;;;1.1/rA:17nO1HHHHHOHOHHHOHOHO/rB:;s1;;;;;s7;s2;s9;s7;;s5;s13;s4;s15;s6s12;/rC:.0638,.3592,-1.5407;-1.0795,1.0764,1.1687;.0461,.5385,-2.4838;-.2212,1.5736,-.6803;1.4184,-1.1622,.9114;1.3375,-.2948,-1.0897;-1.6403,-1.3158,-.6667;-.9843,-.6587,-1.0876;-1.4437,.2918,1.6277;-1.6613,-.3044,.8843;-1.0758,-2.0091,-.3114;2.7306,-.0505,-.4056;.9791,-1.3434,1.7666;.2049,-.759,1.7656;-.4379,2.3094,-.0045;-1.2669,2.6863,-.3124;2.1566,-.7656,-.6946; 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 1235 GEPOL Volume 681.6580 GEPOL Surface-area 557.6225 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.1s -457.22889894 292.26438782 -749.49328676 -1224.06075895 474.56747219 -0.12745747 -911.69858775 454.46968881 2.00607127 29.999981649670 29.999981649670 59.999963299339 -30.030680930402 -2.684408764668 -32.715089695069 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 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 -529.4371 -529.3436 -529.3330 -529.2859 -529.1354 -528.3915 -29.6963 -29.3241 -29.1851 -29.1480 -28.8703 -27.2836 -15.3484 -15.2415 -15.2190 -15.1633 -15.0223 -12.6773 -12.1594 -11.9900 -11.9021 -11.6311 -10.8516 -9.5109 -9.3529 -9.3412 -9.2997 -9.2675 -8.3549 -8.3197 3.5016 4.9886 5.1953 5.7312 6.4956 7.5811 9.1520 9.1966 9.7962 10.8691 11.0967 22.9186 23.2236 23.5191 23.7222 24.1812 24.8777 26.0372 26.0909 26.3989 26.7114 26.9010 27.4458 27.8440 28.2570 28.4861 29.3354 29.5460 31.0941 31.5863 32.3587 33.1122 33.2715 33.4596 34.1881 34.9994 35.6515 36.2459 39.4244 39.9804 47.6681 48.3965 48.7791 48.9660 49.1031 49.2020 49.3280 49.4307 49.5743 49.6352 49.7293 50.1156 50.2547 50.3089 50.4950 50.6892 50.8257 50.9771 51.3919 52.3517 53.1509 53.8307 55.1528 55.8276 56.2460 69.4171 69.8999 69.9834 70.3752 70.4873 71.8905 74.9197 75.2579 77.7301 78.7094 79.2353 687.0940 690.8124 694.7359 695.4853 696.1275 698.8038 -1.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 O H H H H H O H O H H H O H O H O -0.974325 0.433621 0.413424 0.445725 0.428151 0.446983 -0.950094 0.445219 -0.957992 0.431623 0.434398 0.438172 -0.990189 0.419066 -0.950590 0.439175 -0.952368 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 O H H H H H O H O H H H O H O H O 8.9743 0.5664 0.5866 0.5543 0.5718 0.5530 8.9501 0.5548 8.9580 0.5684 0.5656 0.5618 8.9902 0.5809 8.9506 0.5608 8.9524 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 -0.9743 0.4336 0.4134 0.4457 0.4282 0.4470 -0.9501 0.4452 -0.9580 0.4316 0.4344 0.4382 -0.9902 0.4191 -0.9506 0.4392 -0.9524 1.6022 0.8436 0.8077 0.8325 0.8506 0.8307 1.5631 0.8345 1.5600 0.8431 0.7995 0.7910 1.4685 0.8540 1.5635 0.7907 1.5609 1.6022 0.8436 0.8077 0.8325 0.8506 0.8307 1.5631 0.8345 1.5600 0.8431 0.7995 0.7910 1.4685 0.8540 1.5635 0.7907 1.5609 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.7973 0.2473 0.2509 0.2442 0.6896 0.1565 0.5802 0.6966 0.1573 0.5754 0.5861 0.1493 0.7877 0.6940 0.1284 0.7903 0.7257 0.7899 0 2 0 3 0 5 0 7 1 8 1 14 3 14 4 12 4 16 5 16 6 7 6 9 6 10 8 9 8 13 11 16 12 13 14 15 -0.005949161 -457.186927974108 0.03311 -0.08482 -0.05172 1.24985 -0.00520 1.24465 -2.13003 0.27959 -1.85045 2.23069 5.66996 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 O H H H H H O H O H H H O H O H O 1 2 2 2 2 2 1 2 1 2 2 2 1 2 1 2 1 95.9964 AuxInfo=1/0/N:9;15;13;17;7;1/CRV:;;;;;1.1/rA:17nO1HHHHHOHOHHHOHOHO/rB:;s1;;;;;s7;s2;s9;s7;;s5;s13;s4;s15;s6s12;/rC:.0658,.359,-1.5401;-1.0798,1.0766,1.169;.0475,.5384,-2.4832;-.2226,1.5726,-.6801;1.4112,-1.1612,.9067;1.3378,-.3001,-1.0896;-1.6388,-1.3154,-.666;-.9819,-.6592,-1.087;-1.4445,.2922,1.6281;-1.6629,-.3037,.8847;-1.075,-2.0082,-.3086;2.7326,-.0457,-.4126;.9805,-1.3399,1.7659;.1998,-.7645,1.7667;-.4368,2.3089,-.0041;-1.2659,2.6867,-.3108;2.159,-.765,-.6921; 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 415 RIJ-ON(X) (HFX calculated with O(N)) on functions 415 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge -1 Mult 1 NEL 60 Dim 112 ENuc 292.3051275488 Eh CNVDIIS on DIISMaxIt 12 DIISStart 0.200000 DIISMaxEq 5 DIISBfac 1.050 DIISMaxC 10.000 CNVTRAH auto Auto Start mean grad. ratio tolernc. 1.125000 Auto Start start iteration 1 Auto Start num. interpolation iter. 10 iterations 16 iterations Maxiter - #DIIS iter Number of Davidson start vectors 2 Converg. threshold I (grad. norm) 1.000e-04 Converg. threshold II (energy diff.) 1.000e-05 Micro threshold 0.100 Minimum threshold for Micro iter. 0.010 NR start threshold (gradient norm) 0.001 Initial trust radius 0.400 Minimum AH scaling param. (alpha) 1.000 Maximum AH scaling param. (alpha) 1000.000 Orbital update algorithm Taylor David. guess on Maximum white noise 0.010 Quad. conv. algorithm NR COSX micro iterations for RIJONX calc off CNVSOSCF off CNVShift on LevelShift 0.2500 ShiftErr 0.0010 CNVZerner off CNVDamp on DampFac 0.7000 DampMax 0.9800 DampMin 0.0000 DampErr 0.1000 CNVRico off MaxIter 125 SCFMode Direct Integral package SHARK and LIBINT hybrid scheme DirectResetFreq 20 Thresh 1.000e-09 Eh TCut 1.000e-10 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-05 Eh 1-El. energy change 1.000e-02 Eh TolErr 5.000e-04 Smallest eigenvalue 2.769e-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 0.013 sec -1 1 pbeh-3c DEFGRID2 loosescf smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 cpcm smd true smdsolvent "WATER" 95.9964 AuxInfo=1/0/N:9;15;13;17;7;1/CRV:;;;;;1.1/rA:17nO1HHHHHOHOHHHOHOHO/rB:;s1;;;;;s7;s2;s9;s7;;s5;s13;s4;s15;s6s12;/rC:.0658,.359,-1.5401;-1.0798,1.0766,1.169;.0475,.5384,-2.4832;-.2226,1.5726,-.6801;1.4112,-1.1612,.9067;1.3378,-.3001,-1.0896;-1.6388,-1.3154,-.666;-.9819,-.6592,-1.087;-1.4445,.2922,1.6281;-1.6629,-.3037,.8847;-1.075,-2.0082,-.3086;2.7326,-.0457,-.4126;.9805,-1.3399,1.7659;.1998,-.7645,1.7667;-.4368,2.3089,-.0041;-1.2659,2.6867,-.3108;2.159,-.765,-.6921; 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 1235 GEPOL Volume 681.5704 GEPOL Surface-area 557.4738 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.1s -457.22894135 292.30512755 -749.53406890 -1224.14036996 474.60630106 -0.12747667 -911.70012770 454.47118635 2.00606805 29.999984958750 29.999984958750 59.999969917500 -30.030867327263 -2.684443954055 -32.715311281318 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 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 -529.4382 -529.3451 -529.3330 -529.2901 -529.1252 -528.3904 -29.6976 -29.3268 -29.1860 -29.1485 -28.8711 -27.2829 -15.3499 -15.2397 -15.2251 -15.1608 -15.0270 -12.6777 -12.1622 -11.9910 -11.9041 -11.6255 -10.8526 -9.5097 -9.3531 -9.3447 -9.3055 -9.2601 -8.3539 -8.3201 3.5010 4.9888 5.1931 5.7338 6.5032 7.5857 9.1490 9.1979 9.8135 10.8723 11.0972 22.9212 23.2327 23.5156 23.7043 24.1872 24.8832 26.0385 26.0922 26.3998 26.7074 26.8946 27.4575 27.8470 28.2482 28.4878 29.3309 29.5495 31.0987 31.6085 32.3602 33.1320 33.2649 33.4670 34.1746 35.0107 35.6532 36.2359 39.4272 39.9969 47.6675 48.3906 48.7863 48.9611 49.1027 49.2012 49.3135 49.4286 49.5715 49.6325 49.7349 50.1141 50.2546 50.3104 50.4991 50.6999 50.8221 50.9773 51.4022 52.3497 53.1629 53.8249 55.1744 55.8284 56.2455 69.4137 69.9050 69.9874 70.3888 70.5006 71.8902 74.9298 75.3209 77.7358 78.6888 79.2490 687.0969 690.8227 694.7453 695.4988 696.1420 698.8022 -1.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 O H H H H H O H O H H H O H O H O -0.974352 0.433596 0.413405 0.445655 0.428276 0.447064 -0.950137 0.445288 -0.957975 0.431694 0.434439 0.438214 -0.990421 0.418971 -0.950611 0.439171 -0.952278 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 O H H H H H O H O H H H O H O H O 8.9744 0.5664 0.5866 0.5543 0.5717 0.5529 8.9501 0.5547 8.9580 0.5683 0.5656 0.5618 8.9904 0.5810 8.9506 0.5608 8.9523 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 -0.9744 0.4336 0.4134 0.4457 0.4283 0.4471 -0.9501 0.4453 -0.9580 0.4317 0.4344 0.4382 -0.9904 0.4190 -0.9506 0.4392 -0.9523 1.6023 0.8436 0.8077 0.8326 0.8506 0.8307 1.5631 0.8344 1.5601 0.8430 0.7995 0.7911 1.4682 0.8541 1.5634 0.7907 1.5610 1.6023 0.8436 0.8077 0.8326 0.8506 0.8307 1.5631 0.8344 1.5601 0.8430 0.7995 0.7911 1.4682 0.8541 1.5634 0.7907 1.5610 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.7973 0.2475 0.2508 0.2441 0.6896 0.1566 0.5801 0.6963 0.1575 0.5753 0.5861 0.1492 0.7877 0.6940 0.1285 0.7904 0.7257 0.7899 0 2 0 3 0 5 0 7 1 8 1 14 3 14 4 12 4 16 5 16 6 7 6 9 6 10 8 9 8 13 11 16 12 13 14 15 -0.005951251 -457.186951442869 0.01519 -0.08412 -0.06893 1.23967 -0.00522 1.23444 -2.13942 0.27907 -1.86035 2.23372 5.67767 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 O H H H H H O H O H H H O H O H O 1 2 2 2 2 2 1 2 1 2 2 2 1 2 1 2 1 95.9964 AuxInfo=1/0/N:9;15;13;17;7;1/CRV:;;;;;1.1/rA:17nO1HHHHHOHOHHHOHOHO/rB:;s1;;;;;s7;s2;s9;s7;;s5;s13;s4;s15;s6s12;/rC:.0668,.3586,-1.5391;-1.0805,1.077,1.1699;.0479,.5372,-2.4824;-.2227,1.572,-.6796;1.4059,-1.166,.9017;1.3404,-.3007,-1.0897;-1.6367,-1.316,-.6632;-.979,-.661,-1.0852;-1.4475,.2937,1.6291;-1.6656,-.3024,.8857;-1.0731,-2.0075,-.303;2.737,-.0412,-.4174;.9725,-1.3457,1.7592;.2005,-.7584,1.7648;-.4366,2.3081,-.0035;-1.2656,2.6859,-.3105;2.1624,-.7622,-.6899; 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 415 RIJ-ON(X) (HFX calculated with O(N)) on functions 415 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge -1 Mult 1 NEL 60 Dim 112 ENuc 292.3745574048 Eh CNVDIIS on DIISMaxIt 12 DIISStart 0.200000 DIISMaxEq 5 DIISBfac 1.050 DIISMaxC 10.000 CNVTRAH auto Auto Start mean grad. ratio tolernc. 1.125000 Auto Start start iteration 1 Auto Start num. interpolation iter. 10 iterations 16 iterations Maxiter - #DIIS iter Number of Davidson start vectors 2 Converg. threshold I (grad. norm) 1.000e-04 Converg. threshold II (energy diff.) 1.000e-05 Micro threshold 0.100 Minimum threshold for Micro iter. 0.010 NR start threshold (gradient norm) 0.001 Initial trust radius 0.400 Minimum AH scaling param. (alpha) 1.000 Maximum AH scaling param. (alpha) 1000.000 Orbital update algorithm Taylor David. guess on Maximum white noise 0.010 Quad. conv. algorithm NR COSX micro iterations for RIJONX calc off CNVSOSCF off CNVShift on LevelShift 0.2500 ShiftErr 0.0010 CNVZerner off CNVDamp on DampFac 0.7000 DampMax 0.9800 DampMin 0.0000 DampErr 0.1000 CNVRico off MaxIter 125 SCFMode Direct Integral package SHARK and LIBINT hybrid scheme DirectResetFreq 20 Thresh 1.000e-09 Eh TCut 1.000e-10 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-05 Eh 1-El. energy change 1.000e-02 Eh TolErr 5.000e-04 Smallest eigenvalue 2.771e-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 -1 1 pbeh-3c DEFGRID2 loosescf smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 cpcm smd true smdsolvent "WATER" 95.9964 AuxInfo=1/0/N:9;15;13;17;7;1/CRV:;;;;;1.1/rA:17nO1HHHHHOHOHHHOHOHO/rB:;s1;;;;;s7;s2;s9;s7;;s5;s13;s4;s15;s6s12;/rC:.0668,.3586,-1.5391;-1.0805,1.077,1.1699;.0479,.5372,-2.4824;-.2227,1.572,-.6796;1.4059,-1.166,.9017;1.3404,-.3007,-1.0897;-1.6367,-1.316,-.6632;-.979,-.661,-1.0852;-1.4475,.2937,1.6291;-1.6656,-.3024,.8857;-1.0731,-2.0075,-.303;2.737,-.0412,-.4174;.9725,-1.3457,1.7592;.2005,-.7584,1.7648;-.4366,2.3081,-.0035;-1.2656,2.6859,-.3105;2.1624,-.7622,-.6899; 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 1237 GEPOL Volume 681.6183 GEPOL Surface-area 557.4955 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.1s -457.22896085 292.37455740 -749.60351825 -1224.28471882 474.68120057 -0.12742754 -911.69965256 454.47069171 2.00606919 29.999988087515 29.999988087515 59.999976175031 -30.030817793982 -2.684460488590 -32.715278282572 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 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 -529.4339 -529.3427 -529.3333 -529.2938 -529.1273 -528.3909 -29.6967 -29.3280 -29.1854 -29.1469 -28.8713 -27.2827 -15.3495 -15.2362 -15.2291 -15.1568 -15.0275 -12.6767 -12.1620 -11.9934 -11.9056 -11.6224 -10.8533 -9.5118 -9.3538 -9.3411 -9.3066 -9.2578 -8.3537 -8.3204 3.5035 4.9900 5.1950 5.7349 6.5000 7.5835 9.1531 9.1968 9.8115 10.8721 11.0919 22.9184 23.2380 23.5189 23.7010 24.1783 24.8828 26.0384 26.0893 26.3965 26.7035 26.8942 27.4546 27.8473 28.2392 28.4972 29.3397 29.5492 31.1108 31.6187 32.3779 33.1392 33.2650 33.4741 34.1745 35.0254 35.6580 36.2227 39.4208 39.9882 47.6674 48.3887 48.7865 48.9620 49.1032 49.2015 49.3047 49.4286 49.5648 49.6338 49.7404 50.1174 50.2500 50.3077 50.5021 50.7093 50.8213 50.9783 51.3874 52.3529 53.1701 53.8196 55.1720 55.8172 56.2526 69.4085 69.8776 69.9912 70.4033 70.5182 71.8901 74.9628 75.2902 77.7275 78.6764 79.2245 687.0932 690.8156 694.7495 695.5029 696.1287 698.7973 -1.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 O H H H H H O H O H H H O H O H O -0.974379 0.433614 0.413400 0.445623 0.428350 0.447074 -0.950144 0.445267 -0.958007 0.431594 0.434264 0.438248 -0.990330 0.418989 -0.950608 0.439166 -0.952121 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 O H H H H H O H O H H H O H O H O 8.9744 0.5664 0.5866 0.5544 0.5717 0.5529 8.9501 0.5547 8.9580 0.5684 0.5657 0.5618 8.9903 0.5810 8.9506 0.5608 8.9521 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 -0.9744 0.4336 0.4134 0.4456 0.4283 0.4471 -0.9501 0.4453 -0.9580 0.4316 0.4343 0.4382 -0.9903 0.4190 -0.9506 0.4392 -0.9521 1.6022 0.8436 0.8077 0.8326 0.8506 0.8307 1.5631 0.8344 1.5600 0.8431 0.7998 0.7911 1.4685 0.8541 1.5634 0.7907 1.5613 1.6022 0.8436 0.8077 0.8326 0.8506 0.8307 1.5631 0.8344 1.5600 0.8431 0.7998 0.7911 1.4685 0.8541 1.5634 0.7907 1.5613 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.7974 0.2476 0.2507 0.2441 0.6895 0.1566 0.5800 0.6962 0.1576 0.5755 0.5861 0.1493 0.7876 0.6941 0.1284 0.7904 0.7257 0.7899 0 2 0 3 0 5 0 7 1 8 1 14 3 14 4 12 4 16 5 16 6 7 6 9 6 10 8 9 8 13 11 16 12 13 14 15 -0.005954510 -457.186942310578 0.02547 -0.08192 -0.05645 1.24743 -0.00465 1.24278 -2.14138 0.27967 -1.86171 2.23912 5.69138 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 O H H H H H O H O H H H O H O H O 1 2 2 2 2 2 1 2 1 2 2 2 1 2 1 2 1 95.9964 AuxInfo=1/0/N:9;15;13;17;7;1/CRV:;;;;;1.1/rA:17nO1HHHHHOHOHHHOHOHO/rB:;s1;;;;;s7;s2;s9;s7;;s5;s13;s4;s15;s6s12;/rC:.066,.3578,-1.5388;-1.0822,1.0783,1.1702;.047,.5361,-2.4822;-.2211,1.5717,-.6793;1.4051,-1.1654,.8997;1.3429,-.2957,-1.0897;-1.6365,-1.3168,-.6609;-.9801,-.6607,-1.0833;-1.4485,.2948,1.6296;-1.6667,-.3013,.8864;-1.0715,-2.0074,-.3012;2.7401,-.0437,-.4162;.9741,-1.3427,1.7588;.1952,-.7649,1.7606;-.4362,2.3077,-.0034;-1.2649,2.6852,-.3114;2.1633,-.7614,-.6919; 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 415 RIJ-ON(X) (HFX calculated with O(N)) on functions 415 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge -1 Mult 1 NEL 60 Dim 112 ENuc 292.3791515897 Eh CNVDIIS on DIISMaxIt 12 DIISStart 0.200000 DIISMaxEq 5 DIISBfac 1.050 DIISMaxC 10.000 CNVTRAH auto Auto Start mean grad. ratio tolernc. 1.125000 Auto Start start iteration 1 Auto Start num. interpolation iter. 10 iterations 16 iterations Maxiter - #DIIS iter Number of Davidson start vectors 2 Converg. threshold I (grad. norm) 1.000e-04 Converg. threshold II (energy diff.) 1.000e-05 Micro threshold 0.100 Minimum threshold for Micro iter. 0.010 NR start threshold (gradient norm) 0.001 Initial trust radius 0.400 Minimum AH scaling param. (alpha) 1.000 Maximum AH scaling param. (alpha) 1000.000 Orbital update algorithm Taylor David. guess on Maximum white noise 0.010 Quad. conv. algorithm NR COSX micro iterations for RIJONX calc off CNVSOSCF off CNVShift on LevelShift 0.2500 ShiftErr 0.0010 CNVZerner off CNVDamp on DampFac 0.7000 DampMax 0.9800 DampMin 0.0000 DampErr 0.1000 CNVRico off MaxIter 125 SCFMode Direct Integral package SHARK and LIBINT hybrid scheme DirectResetFreq 20 Thresh 1.000e-09 Eh TCut 1.000e-10 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-05 Eh 1-El. energy change 1.000e-02 Eh TolErr 5.000e-04 Smallest eigenvalue 2.773e-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 0.015 sec -1 1 pbeh-3c DEFGRID2 loosescf smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 cpcm smd true smdsolvent "WATER" 95.9964 AuxInfo=1/0/N:9;15;13;17;7;1/CRV:;;;;;1.1/rA:17nO1HHHHHOHOHHHOHOHO/rB:;s1;;;;;s7;s2;s9;s7;;s5;s13;s4;s15;s6s12;/rC:.066,.3578,-1.5388;-1.0822,1.0783,1.1702;.047,.5361,-2.4822;-.2211,1.5717,-.6793;1.4051,-1.1654,.8997;1.3429,-.2957,-1.0897;-1.6365,-1.3168,-.6609;-.9801,-.6607,-1.0833;-1.4485,.2948,1.6296;-1.6667,-.3013,.8864;-1.0715,-2.0074,-.3012;2.7401,-.0437,-.4162;.9741,-1.3427,1.7588;.1952,-.7649,1.7606;-.4362,2.3077,-.0034;-1.2649,2.6852,-.3114;2.1633,-.7614,-.6919; 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 1236 GEPOL Volume 681.5258 GEPOL Surface-area 557.3789 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.1s -457.22896701 292.37915159 -749.60811860 -1224.29123217 474.68311358 -0.12746635 -911.70024704 454.47128003 2.00606790 29.999988179717 29.999988179717 59.999976359434 -30.030948914368 -2.684467336821 -32.715416251190 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 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 -529.4370 -529.3453 -529.3327 -529.2851 -529.1274 -528.3909 -29.6976 -29.3285 -29.1852 -29.1474 -28.8728 -27.2825 -15.3494 -15.2381 -15.2308 -15.1587 -15.0294 -12.6762 -12.1613 -11.9944 -11.9045 -11.6201 -10.8534 -9.5108 -9.3535 -9.3465 -9.3063 -9.2562 -8.3537 -8.3200 3.5026 4.9889 5.1942 5.7364 6.5084 7.5847 9.1501 9.1983 9.8145 10.8699 11.0942 22.9167 23.2453 23.5075 23.7094 24.1918 24.8843 26.0383 26.0921 26.3984 26.7034 26.8809 27.4640 27.8447 28.2463 28.4896 29.3381 29.5452 31.1005 31.6185 32.3837 33.1265 33.2742 33.4777 34.1850 35.0202 35.6629 36.2061 39.4192 39.9967 47.6611 48.3860 48.7826 48.9641 49.1017 49.2001 49.3051 49.4293 49.5669 49.6302 49.7430 50.1170 50.2508 50.3078 50.5034 50.7058 50.8248 50.9787 51.4123 52.3531 53.1713 53.8222 55.1881 55.8246 56.2452 69.4080 69.8857 69.9949 70.4055 70.5323 71.8901 74.9404 75.3335 77.7248 78.6939 79.1909 687.0947 690.8184 694.7481 695.5068 696.1323 698.7980 -1.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 O H H H H H O H O H H H O H O H O -0.974337 0.433609 0.413394 0.445629 0.428456 0.447160 -0.950157 0.445168 -0.958089 0.431679 0.434256 0.438203 -0.990326 0.418940 -0.950584 0.439165 -0.952163 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 O H H H H H O H O H H H O H O H O 8.9743 0.5664 0.5866 0.5544 0.5715 0.5528 8.9502 0.5548 8.9581 0.5683 0.5657 0.5618 8.9903 0.5811 8.9506 0.5608 8.9522 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 -0.9743 0.4336 0.4134 0.4456 0.4285 0.4472 -0.9502 0.4452 -0.9581 0.4317 0.4343 0.4382 -0.9903 0.4189 -0.9506 0.4392 -0.9522 1.6023 0.8436 0.8077 0.8326 0.8505 0.8306 1.5631 0.8345 1.5599 0.8430 0.7999 0.7911 1.4685 0.8542 1.5634 0.7907 1.5611 1.6023 0.8436 0.8077 0.8326 0.8505 0.8306 1.5631 0.8345 1.5599 0.8430 0.7999 0.7911 1.4685 0.8542 1.5634 0.7907 1.5611 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.7974 0.2475 0.2506 0.2443 0.6895 0.1566 0.5800 0.6961 0.1575 0.5755 0.5860 0.1493 0.7876 0.6940 0.1284 0.7904 0.7257 0.7899 0 2 0 3 0 5 0 7 1 8 1 14 3 14 4 12 4 16 5 16 6 7 6 9 6 10 8 9 8 13 11 16 12 13 14 15 -0.005954964 -457.186949363183 0.02221 -0.08149 -0.05927 1.24049 -0.00475 1.23573 -2.14325 0.27978 -1.86347 2.23676 5.68538 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 O H H H H H O H O H H H O H O H O 1 2 2 2 2 2 1 2 1 2 2 2 1 2 1 2 1 95.9964 AuxInfo=1/0/N:9;15;13;17;7;1/CRV:;;;;;1.1/rA:17nO1HHHHHOHOHHHOHOHO/rB:;s1;;;;;s7;s2;s9;s7;;s5;s13;s4;s15;s6s12;/rC:.066,.3578,-1.5388;-1.0822,1.0783,1.1702;.047,.5361,-2.4822;-.2211,1.5717,-.6793;1.4051,-1.1654,.8997;1.3429,-.2957,-1.0897;-1.6365,-1.3168,-.6609;-.9801,-.6607,-1.0833;-1.4485,.2948,1.6296;-1.6667,-.3013,.8864;-1.0715,-2.0074,-.3012;2.7401,-.0437,-.4162;.9741,-1.3427,1.7588;.1952,-.7649,1.7606;-.4362,2.3077,-.0034;-1.2649,2.6852,-.3114;2.1633,-.7614,-.6919; 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 415 RIJ-ON(X) (HFX calculated with O(N)) on functions 415 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge -1 Mult 1 NEL 60 Dim 112 ENuc 292.3791515897 Eh CNVDIIS on DIISMaxIt 12 DIISStart 0.200000 DIISMaxEq 5 DIISBfac 1.050 DIISMaxC 10.000 CNVTRAH auto Auto Start mean grad. ratio tolernc. 1.125000 Auto Start start iteration 1 Auto Start num. interpolation iter. 10 iterations 16 iterations Maxiter - #DIIS iter Number of Davidson start vectors 2 Converg. threshold I (grad. norm) 1.000e-04 Converg. threshold II (energy diff.) 1.000e-05 Micro threshold 0.100 Minimum threshold for Micro iter. 0.010 NR start threshold (gradient norm) 0.001 Initial trust radius 0.400 Minimum AH scaling param. (alpha) 1.000 Maximum AH scaling param. (alpha) 1000.000 Orbital update algorithm Taylor David. guess on Maximum white noise 0.010 Quad. conv. algorithm NR COSX micro iterations for RIJONX calc off CNVSOSCF off CNVShift on LevelShift 0.2500 ShiftErr 0.0010 CNVZerner off CNVDamp on DampFac 0.7000 DampMax 0.9800 DampMin 0.0000 DampErr 0.1000 CNVRico off MaxIter 125 SCFMode Direct Integral package SHARK and LIBINT hybrid scheme DirectResetFreq 20 Thresh 1.000e-09 Eh TCut 1.000e-10 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-05 Eh 1-El. energy change 1.000e-02 Eh TolErr 5.000e-04 Smallest eigenvalue 2.773e-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 0.011 sec Total time needed 0.016 sec -1 1 pbeh-3c DEFGRID2 loosescf smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 cpcm smd true smdsolvent "WATER" 95.9964 AuxInfo=1/0/N:9;15;13;17;7;1/CRV:;;;;;1.1/rA:17nO1HHHHHOHOHHHOHOHO/rB:;s1;;;;;s7;s2;s9;s7;;s5;s13;s4;s15;s6s12;/rC:.066,.3578,-1.5388;-1.0822,1.0783,1.1702;.047,.5361,-2.4822;-.2211,1.5717,-.6793;1.4051,-1.1654,.8997;1.3429,-.2957,-1.0897;-1.6365,-1.3168,-.6609;-.9801,-.6607,-1.0833;-1.4485,.2948,1.6296;-1.6667,-.3013,.8864;-1.0715,-2.0074,-.3012;2.7401,-.0437,-.4162;.9741,-1.3427,1.7588;.1952,-.7649,1.7606;-.4362,2.3077,-.0034;-1.2649,2.6852,-.3114;2.1633,-.7614,-.6919; 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 1236 GEPOL Volume 681.5258 GEPOL Surface-area 557.3789 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.1s -457.22897931 292.37915159 -749.60813090 -1224.29131938 474.68318848 -0.12746351 -911.70027085 454.47129154 2.00606790 29.999988184785 29.999988184785 59.999976369570 -30.030948774933 -2.684466517901 -32.715415292833 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 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 -529.4357 -529.3433 -529.3330 -529.2910 -529.1262 -528.3900 -29.6973 -29.3291 -29.1850 -29.1472 -28.8729 -27.2823 -15.3494 -15.2383 -15.2311 -15.1586 -15.0290 -12.6763 -12.1614 -11.9945 -11.9046 -11.6200 -10.8536 -9.5103 -9.3535 -9.3462 -9.3070 -9.2564 -8.3532 -8.3201 3.5027 4.9889 5.1945 5.7364 6.5083 7.5849 9.1502 9.1983 9.8147 10.8702 11.0934 22.9168 23.2450 23.5077 23.7093 24.1917 24.8842 26.0383 26.0922 26.3986 26.7038 26.8812 27.4636 27.8448 28.2460 28.4897 29.3383 29.5453 31.1008 31.6179 32.3839 33.1264 33.2742 33.4775 34.1848 35.0203 35.6629 36.2062 39.4195 39.9966 47.6612 48.3861 48.7825 48.9642 49.1016 49.1999 49.3045 49.4296 49.5670 49.6304 49.7424 50.1171 50.2510 50.3077 50.5037 50.7050 50.8250 50.9789 51.4123 52.3533 53.1712 53.8222 55.1881 55.8247 56.2451 69.4082 69.8859 69.9952 70.4053 70.5318 71.8903 74.9406 75.3338 77.7248 78.6940 79.1900 687.0946 690.8181 694.7488 695.5079 696.1300 698.7982 -1.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 O H H H H H O H O H H H O H O H O -0.974312 0.433599 0.413385 0.445656 0.428480 0.447116 -0.950159 0.445147 -0.958092 0.431724 0.434231 0.438267 -0.990313 0.418896 -0.950592 0.439155 -0.952190 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 O H H H H H O H O H H H O H O H O 8.9743 0.5664 0.5866 0.5543 0.5715 0.5529 8.9502 0.5549 8.9581 0.5683 0.5658 0.5617 8.9903 0.5811 8.9506 0.5608 8.9522 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 -0.9743 0.4336 0.4134 0.4457 0.4285 0.4471 -0.9502 0.4451 -0.9581 0.4317 0.4342 0.4383 -0.9903 0.4189 -0.9506 0.4392 -0.9522 1.6023 0.8436 0.8077 0.8325 0.8504 0.8306 1.5631 0.8346 1.5599 0.8429 0.7999 0.7910 1.4685 0.8543 1.5634 0.7907 1.5611 1.6023 0.8436 0.8077 0.8325 0.8504 0.8306 1.5631 0.8346 1.5599 0.8429 0.7999 0.7910 1.4685 0.8543 1.5634 0.7907 1.5611 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.7974 0.2475 0.2506 0.2443 0.6896 0.1566 0.5800 0.6961 0.1575 0.5755 0.5860 0.1492 0.7876 0.6940 0.1285 0.7904 0.7257 0.7899 0 2 0 3 0 5 0 7 1 8 1 14 3 14 4 12 4 16 5 16 6 7 6 9 6 10 8 9 8 13 11 16 12 13 14 15 -0.005954964 -457.186961666924 0.02221 -0.08120 -0.05898 1.24049 -0.00464 1.23585 -2.14325 0.27999 -1.86326 2.23664 5.68508