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:.25,-.3474,-.9023;-2.1762,.78,1.1527;.0492,-.3087,-1.8424;.2647,1.2835,-.3595;-1.1095,-.5742,-.1944;1.9181,-.1122,-.8255;.9131,-2.8708,-.4061;.6384,-1.9377,-.609;-2.2339,1.6578,1.5989;-2.6685,2.2189,.9472;1.8297,-2.7792,-.1338;2.9228,.8751,-.2227;-1.9828,-.7071,.3085;-1.7763,-1.3622,.9805;.2517,2.1909,.0301;-.4704,2.1442,.6704;2.8886,.0627,-.7344; 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 274.6903545051 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 2.772e-02 Time for diagonalization 0.003 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.006 sec Total time needed 0.010 sec -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:.25,-.3474,-.9023;-2.1762,.78,1.1527;.0492,-.3087,-1.8424;.2647,1.2835,-.3595;-1.1095,-.5742,-.1944;1.9181,-.1122,-.8255;.9131,-2.8708,-.4061;.6384,-1.9377,-.609;-2.2339,1.6578,1.5989;-2.6685,2.2189,.9472;1.8297,-2.7792,-.1338;2.9228,.8751,-.2227;-1.9828,-.7071,.3085;-1.7763,-1.3622,.9805;.2517,2.1909,.0301;-.4704,2.1442,.6704;2.8886,.0627,-.7344; 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 1275 GEPOL Volume 697.7537 GEPOL Surface-area 591.8805 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.1s -457.21949798 274.69035451 -731.90985249 -1188.53106751 456.62121503 -0.12941336 -911.70339951 454.48390153 2.00601913 30.000016141892 30.000016141892 60.000032283784 -30.033686563441 -2.678870651940 -32.712557215380 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 -529.6631 -529.5038 -529.1945 -529.1337 -529.0312 -528.4787 -29.7792 -29.3287 -29.2264 -29.1079 -29.0036 -27.2629 -15.4619 -15.3897 -15.1087 -15.0513 -14.8197 -12.7729 -12.2810 -11.8231 -11.7366 -11.4650 -11.0384 -9.6431 -9.5087 -9.3482 -9.3027 -9.2187 -8.3462 -8.3284 3.5324 4.5906 5.1387 5.5747 5.8140 7.0553 8.7587 8.9735 9.9087 10.1098 10.8292 23.0485 23.3816 23.6105 23.9557 24.3100 25.0535 25.8114 26.0566 26.2613 26.7945 26.9296 27.1757 27.2877 27.8970 28.1635 29.0301 29.5810 29.9048 31.0950 31.3115 32.1131 33.1420 33.7737 34.2514 34.9753 35.0894 36.8804 37.8703 39.9431 46.6810 48.5513 48.5933 48.7158 48.8287 49.0563 49.1951 49.2950 49.4922 49.5879 49.6227 49.8989 50.0494 50.2580 50.4004 50.4939 50.5182 50.5837 51.3117 51.7461 53.3002 54.0273 54.5050 55.2782 58.5668 69.0365 69.4747 69.8387 70.2721 70.4846 71.6206 75.2960 75.3616 76.6598 77.1608 78.6541 686.3908 691.7972 693.6001 694.4045 695.4070 698.0271 -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 -0.954850 0.448463 0.413016 0.427011 0.450264 0.436167 -0.978436 0.434572 -0.934304 0.446438 0.431516 0.432372 -0.944050 0.444960 -0.995484 0.417202 -0.974856 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 8.9549 0.5515 0.5870 0.5730 0.5497 0.5638 8.9784 0.5654 8.9343 0.5536 0.5685 0.5676 8.9441 0.5550 8.9955 0.5828 8.9749 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 -0.9549 0.4485 0.4130 0.4270 0.4503 0.4362 -0.9784 0.4346 -0.9343 0.4464 0.4315 0.4324 -0.9441 0.4450 -0.9955 0.4172 -0.9749 1.6602 0.8305 0.8061 0.8577 0.8307 0.8495 1.4744 0.8507 1.5781 0.7849 0.8000 0.8005 1.5790 0.7855 1.4596 0.8480 1.4818 1.6602 0.8305 0.8061 0.8577 0.8307 0.8495 1.4744 0.8507 1.5781 0.7849 0.8000 0.8005 1.5790 0.7855 1.4596 0.8480 1.4818 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.7985 0.1801 0.2350 0.1845 0.1953 0.6607 0.1689 0.6670 0.5842 0.6532 0.6473 0.7989 0.7851 0.1053 0.7968 0.7845 0.7463 0 2 0 3 0 4 0 5 0 7 1 8 1 12 3 14 4 12 5 16 6 7 6 10 8 9 8 15 11 16 12 13 14 15 -0.005330649 -457.181930075798 -0.61897 -0.40566 -1.02464 0.21250 0.07627 0.28877 -0.20450 0.38770 0.18320 1.08020 2.74565 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:.2531,-.3466,-.8972;-2.1713,.7821,1.1479;.0519,-.3052,-1.8373;.2697,1.2807,-.3573;-1.1082,-.5677,-.1899;1.9172,-.1162,-.819;.9074,-2.868,-.4026;.6466,-1.9352,-.6244;-2.2235,1.6604,1.5936;-2.6898,2.2137,.9588;1.8248,-2.7855,-.131;2.9255,.8655,-.2121;-1.9825,-.7079,.3091;-1.7731,-1.3622,.9819;.2476,2.1918,.0225;-.4748,2.145,.6626;2.888,.0684,-.7473; 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 274.8895615744 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 2.781e-02 Time for diagonalization 0.003 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.008 sec Total time needed 0.017 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:.2531,-.3466,-.8972;-2.1713,.7821,1.1479;.0519,-.3052,-1.8373;.2697,1.2807,-.3573;-1.1082,-.5677,-.1899;1.9172,-.1162,-.819;.9074,-2.868,-.4026;.6466,-1.9352,-.6244;-2.2235,1.6604,1.5936;-2.6898,2.2137,.9588;1.8248,-2.7855,-.131;2.9255,.8655,-.2121;-1.9825,-.7079,.3091;-1.7731,-1.3622,.9819;.2476,2.1918,.0225;-.4748,2.145,.6626;2.888,.0684,-.7473; 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 1271 GEPOL Volume 697.4402 GEPOL Surface-area 590.7536 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.2s -457.21971878 274.88956157 -732.10928035 -1188.94589890 456.83661854 -0.12971517 -911.70912906 454.48941028 2.00600742 30.000016269156 30.000016269156 60.000032538312 -30.034450906898 -2.679121637013 -32.713572543911 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 -529.6587 -529.5161 -529.1916 -529.1283 -529.0130 -528.4856 -29.7869 -29.3313 -29.2253 -29.1048 -28.9923 -27.2712 -15.4747 -15.3886 -15.1138 -15.0481 -14.8125 -12.7820 -12.2777 -11.8201 -11.7381 -11.4668 -11.0380 -9.6404 -9.5154 -9.3466 -9.2978 -9.2069 -8.3514 -8.3309 3.5435 4.5987 5.1464 5.5751 5.8121 7.0658 8.7731 8.9871 9.9571 10.1520 10.8092 23.0499 23.3823 23.5905 23.9519 24.3129 25.0504 25.8140 26.0517 26.2463 26.7916 26.9328 27.1788 27.3000 27.9006 28.2081 29.0510 29.6038 29.8863 31.0783 31.3132 32.1373 33.1390 33.7866 34.2582 34.9505 35.1036 36.9469 37.8787 39.9850 46.6982 48.5539 48.5951 48.7255 48.8354 49.0526 49.1923 49.3019 49.5032 49.5974 49.6213 49.8909 50.0457 50.2783 50.3981 50.5057 50.5295 50.5706 51.3043 51.7361 53.3133 53.9888 54.5160 55.2979 58.5771 69.1248 69.5224 69.8067 70.2681 70.5386 71.6264 75.3241 75.4091 76.7417 77.2465 78.6239 686.4011 691.7833 693.6976 694.5054 695.3774 698.0816 -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 -0.954654 0.448652 0.413326 0.427150 0.450194 0.436641 -0.978738 0.434731 -0.933761 0.446632 0.431490 0.432316 -0.943893 0.444966 -0.997008 0.417371 -0.975414 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 8.9547 0.5513 0.5867 0.5729 0.5498 0.5634 8.9787 0.5653 8.9338 0.5534 0.5685 0.5677 8.9439 0.5550 8.9970 0.5826 8.9754 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 -0.9547 0.4487 0.4133 0.4271 0.4502 0.4366 -0.9787 0.4347 -0.9338 0.4466 0.4315 0.4323 -0.9439 0.4450 -0.9970 0.4174 -0.9754 1.6606 0.8302 0.8058 0.8576 0.8308 0.8490 1.4739 0.8504 1.5795 0.7847 0.7999 0.8004 1.5792 0.7856 1.4580 0.8482 1.4812 1.6606 0.8302 0.8058 0.8576 0.8308 0.8490 1.4739 0.8504 1.5795 0.7847 0.7999 0.8004 1.5792 0.7856 1.4580 0.8482 1.4812 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.7983 0.1800 0.2348 0.1846 0.1960 0.6601 0.1692 0.6667 0.5845 0.6523 0.6465 0.7990 0.7853 0.1069 0.7970 0.7846 0.7450 0 2 0 3 0 4 0 5 0 7 1 8 1 12 3 14 4 12 5 16 6 7 6 10 8 9 8 15 11 16 12 13 14 15 -0.005334533 -457.182030894070 -0.62728 -0.41366 -1.04094 0.18351 0.07556 0.25906 -0.16475 0.38776 0.22301 1.09563 2.78487 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:.2605,-.3459,-.8916;-2.1626,.785,1.1442;.0568,-.3028,-1.8313;.2685,1.2783,-.359;-1.1024,-.5652,-.1832;1.9159,-.1067,-.8271;.9084,-2.8688,-.4241;.6417,-1.9314,-.616;-2.2123,1.664,1.5883;-2.7163,2.2067,.9733;1.8177,-2.7888,-.1252;2.9345,.8546,-.2044;-1.9792,-.7069,.3103;-1.7714,-1.3613,.9844;.2459,2.1907,.0172;-.486,2.1496,.6475;2.8887,.0623,-.7451; 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 275.1181864478 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 2.760e-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 0.012 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:.2605,-.3459,-.8916;-2.1626,.785,1.1442;.0568,-.3028,-1.8313;.2685,1.2783,-.359;-1.1024,-.5652,-.1832;1.9159,-.1067,-.8271;.9084,-2.8688,-.4241;.6417,-1.9314,-.616;-2.2123,1.664,1.5883;-2.7163,2.2067,.9733;1.8177,-2.7888,-.1252;2.9345,.8546,-.2044;-1.9792,-.7069,.3103;-1.7714,-1.3613,.9844;.2459,2.1907,.0172;-.486,2.1496,.6475;2.8887,.0623,-.7451; 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 1269 GEPOL Volume 697.0787 GEPOL Surface-area 589.8089 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.2s -457.21994133 275.11818645 -732.33812777 -1189.42155013 457.08342236 -0.13020217 -911.71475383 454.49481251 2.00599595 30.000021468831 30.000021468831 60.000042937662 -30.035347600513 -2.679433975902 -32.714781576415 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 -529.6666 -529.5277 -529.1758 -529.1184 -528.9917 -528.4933 -29.7936 -29.3334 -29.2232 -29.0977 -28.9760 -27.2817 -15.4866 -15.3905 -15.1186 -15.0462 -14.8037 -12.7933 -12.2751 -11.8143 -11.7393 -11.4651 -11.0341 -9.6365 -9.5241 -9.3383 -9.2924 -9.1926 -8.3581 -8.3334 3.5554 4.6038 5.1519 5.5749 5.8116 7.0808 8.7954 9.0099 9.9877 10.1984 10.8312 23.0645 23.3770 23.5880 23.9359 24.3101 25.0408 25.8066 26.0377 26.2536 26.7970 26.9385 27.1977 27.2888 27.9098 28.2225 29.0830 29.6180 29.8852 31.0634 31.3043 32.1577 33.1135 33.7933 34.2950 34.9586 35.1112 37.0109 37.9452 40.0316 46.7218 48.5738 48.6158 48.7315 48.8415 49.0554 49.1907 49.3051 49.5091 49.6007 49.6357 49.8901 50.0398 50.2728 50.4058 50.5164 50.5414 50.5772 51.3232 51.7290 53.2984 54.0213 54.5118 55.3216 58.5459 69.1583 69.5611 69.8277 70.2936 70.5960 71.6407 75.3558 75.5366 76.8741 77.3690 78.6197 686.4146 691.8554 693.7016 694.6354 695.4558 698.1328 -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 -0.954536 0.449038 0.413713 0.427259 0.450819 0.436879 -0.979387 0.435103 -0.933246 0.446971 0.431226 0.432114 -0.943622 0.445132 -0.998884 0.417495 -0.976075 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 8.9545 0.5510 0.5863 0.5727 0.5492 0.5631 8.9794 0.5649 8.9332 0.5530 0.5688 0.5679 8.9436 0.5549 8.9989 0.5825 8.9761 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 -0.9545 0.4490 0.4137 0.4273 0.4508 0.4369 -0.9794 0.4351 -0.9332 0.4470 0.4312 0.4321 -0.9436 0.4451 -0.9989 0.4175 -0.9761 1.6608 0.8298 0.8055 0.8574 0.8300 0.8487 1.4730 0.8502 1.5811 0.7843 0.8002 0.8004 1.5799 0.7855 1.4558 0.8487 1.4802 1.6608 0.8298 0.8055 0.8574 0.8300 0.8487 1.4730 0.8502 1.5811 0.7843 0.8002 0.8004 1.5799 0.7855 1.4558 0.8487 1.4802 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.7980 0.1802 0.2333 0.1861 0.1963 0.6593 0.1693 0.6662 0.5850 0.6509 0.6457 0.7991 0.7853 0.1090 0.7973 0.7845 0.7435 0 2 0 3 0 4 0 5 0 7 1 8 1 12 3 14 4 12 5 16 6 7 6 10 8 9 8 15 11 16 12 13 14 15 -0.005338990 -457.182097632839 -0.67967 -0.42762 -1.10729 0.19018 0.07396 0.26414 -0.10998 0.38846 0.27848 1.17193 2.97880 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:.2645,-.3433,-.8904;-2.1597,.7856,1.1468;.0592,-.2983,-1.8295;.2676,1.2808,-.3605;-1.0978,-.5713,-.1811;1.9184,-.1107,-.8244;.9038,-2.8678,-.4221;.6431,-1.9294,-.6201;-2.2138,1.6656,1.5887;-2.7213,2.2045,.9749;1.8155,-2.7935,-.1304;2.9386,.8499,-.2015;-1.9755,-.705,.3124;-1.7723,-1.3603,.9867;.2418,2.1935,.0158;-.4955,2.1518,.6405;2.8918,.0613,-.7476; 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 275.1146196697 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 2.760e-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 0.012 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:.2645,-.3433,-.8904;-2.1597,.7856,1.1468;.0592,-.2983,-1.8295;.2676,1.2808,-.3605;-1.0978,-.5713,-.1811;1.9184,-.1107,-.8244;.9038,-2.8678,-.4221;.6431,-1.9294,-.6201;-2.2138,1.6656,1.5887;-2.7213,2.2045,.9749;1.8155,-2.7935,-.1304;2.9386,.8499,-.2015;-1.9755,-.705,.3124;-1.7723,-1.3603,.9867;.2418,2.1935,.0158;-.4955,2.1518,.6405;2.8918,.0613,-.7476; 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 1270 GEPOL Volume 696.9461 GEPOL Surface-area 589.5488 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.1s -457.21997964 275.11461967 -732.33459931 -1189.41556506 457.08096576 -0.13030326 -911.71574960 454.49576996 2.00599392 30.000020137328 30.000020137328 60.000040274655 -30.035562592642 -2.679492367367 -32.715054960009 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 -529.6690 -529.5303 -529.1689 -529.1143 -528.9852 -528.4997 -29.8009 -29.3365 -29.2212 -29.0938 -28.9678 -27.2867 -15.4991 -15.3942 -15.1204 -15.0401 -14.7980 -12.7940 -12.2814 -11.8130 -11.7353 -11.4608 -11.0340 -9.6385 -9.5279 -9.3334 -9.2902 -9.1880 -8.3620 -8.3364 3.5577 4.6065 5.1556 5.5779 5.8113 7.0899 8.7960 9.0143 9.9967 10.1987 10.8274 23.0749 23.3738 23.5814 23.9395 24.3235 25.0344 25.8057 26.0369 26.2529 26.7912 26.9404 27.1968 27.2918 27.9092 28.2434 29.0871 29.6233 29.8671 31.0593 31.2961 32.1512 33.1069 33.7871 34.2911 34.9539 35.1334 37.0379 37.9422 40.0762 46.7203 48.5685 48.6272 48.7324 48.8463 49.0565 49.1871 49.2987 49.5179 49.6032 49.6358 49.8943 50.0383 50.2756 50.4076 50.5226 50.5456 50.5803 51.3168 51.7269 53.3119 54.0028 54.5032 55.3256 58.5336 69.1776 69.5904 69.8439 70.3148 70.6054 71.6430 75.3765 75.5507 76.8674 77.3692 78.6117 686.4158 691.8540 693.7313 694.6508 695.4484 698.1389 -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 -0.954554 0.449198 0.413866 0.427100 0.450869 0.436967 -0.979487 0.435353 -0.933310 0.447105 0.431204 0.432055 -0.943378 0.445230 -0.999223 0.417361 -0.976358 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 8.9546 0.5508 0.5861 0.5729 0.5491 0.5630 8.9795 0.5646 8.9333 0.5529 0.5688 0.5679 8.9434 0.5548 8.9992 0.5826 8.9764 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 -0.9546 0.4492 0.4139 0.4271 0.4509 0.4370 -0.9795 0.4354 -0.9333 0.4471 0.4312 0.4321 -0.9434 0.4452 -0.9992 0.4174 -0.9764 1.6609 0.8297 0.8054 0.8575 0.8300 0.8485 1.4729 0.8498 1.5812 0.7842 0.8002 0.8003 1.5803 0.7854 1.4553 0.8490 1.4798 1.6609 0.8297 0.8054 0.8575 0.8300 0.8485 1.4729 0.8498 1.5812 0.7842 0.8002 0.8003 1.5803 0.7854 1.4553 0.8490 1.4798 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.7979 0.1805 0.2328 0.1864 0.1961 0.6590 0.1694 0.6662 0.5855 0.6504 0.6453 0.7991 0.7851 0.1096 0.7974 0.7844 0.7431 0 2 0 3 0 4 0 5 0 7 1 8 1 12 3 14 4 12 5 16 6 7 6 10 8 9 8 15 11 16 12 13 14 15 -0.005337760 -457.182123904141 -0.68088 -0.43173 -1.11261 0.16914 0.07200 0.24115 -0.11442 0.38796 0.27354 1.17084 2.97604 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:.2767,-.3382,-.8835;-2.1568,.7874,1.1469;.0682,-.2878,-1.8216;.2694,1.2865,-.362;-1.0906,-.5692,-.175;1.9247,-.1186,-.8187;.8955,-2.8691,-.4373;.6433,-1.9255,-.6293;-2.2059,1.6704,1.584;-2.7522,2.1968,.9916;1.8036,-2.8054,-.132;2.9551,.832,-.1915;-1.966,-.7046,.3202;-1.759,-1.3572,.9951;.2212,2.2059,0;-.5193,2.1576,.6213;2.9008,.0524,-.7498; 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 275.1022791154 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 2.768e-02 Time for diagonalization 0.003 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.006 sec Total time needed 0.010 sec -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:.2767,-.3382,-.8835;-2.1568,.7874,1.1469;.0682,-.2878,-1.8216;.2694,1.2865,-.362;-1.0906,-.5692,-.175;1.9247,-.1186,-.8187;.8955,-2.8691,-.4373;.6433,-1.9255,-.6293;-2.2059,1.6704,1.584;-2.7522,2.1968,.9916;1.8036,-2.8054,-.132;2.9551,.832,-.1915;-1.966,-.7046,.3202;-1.759,-1.3572,.9951;.2212,2.2059,0;-.5193,2.1576,.6213;2.9008,.0524,-.7498; 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 1270 GEPOL Volume 696.6965 GEPOL Surface-area 588.6577 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.2s -457.22015276 275.10227912 -732.32243187 -1189.40893537 457.08650350 -0.13081320 -911.71068282 454.49053006 2.00600590 30.000020535797 30.000020535797 60.000041071593 -30.035011293451 -2.679636562548 -32.714647855999 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 -529.6780 -529.5369 -529.1645 -529.1153 -528.9717 -528.5084 -29.8068 -29.3382 -29.2133 -29.0798 -28.9398 -27.2971 -15.5087 -15.4006 -15.1179 -15.0260 -14.7792 -12.8047 -12.2838 -11.8093 -11.7312 -11.4551 -11.0317 -9.6381 -9.5360 -9.3257 -9.2850 -9.1717 -8.3681 -8.3378 3.5652 4.6040 5.1675 5.5752 5.8116 7.1051 8.8085 9.0165 10.0190 10.2147 10.8030 23.0798 23.3627 23.5651 23.9324 24.3361 25.0303 25.7932 26.0145 26.2490 26.7858 26.9458 27.2087 27.2954 27.9171 28.2949 29.1098 29.6393 29.8277 31.0137 31.2840 32.1666 33.0834 33.7884 34.2947 34.9391 35.1393 37.1092 37.9606 40.1579 46.7216 48.5752 48.6529 48.7344 48.8544 49.0565 49.1884 49.2965 49.5347 49.6057 49.6520 49.8814 50.0296 50.2671 50.4100 50.5367 50.5665 50.5754 51.3358 51.7232 53.3354 53.9644 54.4713 55.3361 58.5116 69.1895 69.6256 69.8412 70.3233 70.6588 71.6381 75.3508 75.6035 76.8529 77.4046 78.5467 686.4132 691.8553 693.7531 694.7610 695.4176 698.1457 -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 -0.954146 0.449708 0.414269 0.426678 0.450875 0.437288 -0.980045 0.435589 -0.932496 0.447519 0.431164 0.432070 -0.942634 0.445569 -1.001530 0.417542 -0.977419 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 8.9541 0.5503 0.5857 0.5733 0.5491 0.5627 8.9800 0.5644 8.9325 0.5525 0.5688 0.5679 8.9426 0.5544 9.0015 0.5825 8.9774 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 -0.9541 0.4497 0.4143 0.4267 0.4509 0.4373 -0.9800 0.4356 -0.9325 0.4475 0.4312 0.4321 -0.9426 0.4456 -1.0015 0.4175 -0.9774 1.6619 0.8289 0.8050 0.8576 0.8302 0.8480 1.4722 0.8493 1.5836 0.7838 0.8001 0.7999 1.5815 0.7851 1.4525 0.8496 1.4784 1.6619 0.8289 0.8050 0.8576 0.8302 0.8480 1.4722 0.8493 1.5836 0.7838 0.8001 0.7999 1.5815 0.7851 1.4525 0.8496 1.4784 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.7975 0.1808 0.2314 0.1877 0.1965 0.6581 0.1694 0.6662 0.5870 0.6486 0.6441 0.7991 0.7850 0.1126 0.7978 0.7842 0.7408 0 2 0 3 0 4 0 5 0 7 1 8 1 12 3 14 4 12 5 16 6 7 6 10 8 9 8 15 11 16 12 13 14 15 -0.005334829 -457.182169069728 -0.70400 -0.44879 -1.15280 0.13915 0.06771 0.20686 -0.05883 0.39290 0.33407 1.21792 3.09571 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:.2803,-.3379,-.8822;-2.1582,.7873,1.1484;.0714,-.2865,-1.8202;.261,1.2897,-.3656;-1.0893,-.563,-.1722;1.9271,-.1166,-.8202;.8919,-2.8704,-.4393;.6443,-1.9262,-.6339;-2.2094,1.6709,1.5842;-2.7569,2.1945,.9929;1.8008,-2.81,-.1361;2.9624,.827,-.19;-1.9627,-.7055,.324;-1.7508,-1.3567,.9987;.2192,2.2074,-.0004;-.5267,2.1635,.6151;2.9043,.0459,-.7451; 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 275.0488124921 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 2.775e-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 0.012 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:.2803,-.3379,-.8822;-2.1582,.7873,1.1484;.0714,-.2865,-1.8202;.261,1.2897,-.3656;-1.0893,-.563,-.1722;1.9271,-.1166,-.8202;.8919,-2.8704,-.4393;.6443,-1.9262,-.6339;-2.2094,1.6709,1.5842;-2.7569,2.1945,.9929;1.8008,-2.81,-.1361;2.9624,.827,-.19;-1.9627,-.7055,.324;-1.7508,-1.3567,.9987;.2192,2.2074,-.0004;-.5267,2.1635,.6151;2.9043,.0459,-.7451; 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 1267 GEPOL Volume 696.6659 GEPOL Surface-area 588.8559 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.1s -457.22013931 275.04881249 -732.26895180 -1189.30038126 457.03142945 -0.13088667 -911.71460536 454.49446605 2.00599715 30.000022142226 30.000022142226 60.000044284452 -30.035439721985 -2.679642509326 -32.715082231311 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 -529.6798 -529.5495 -529.1530 -529.1065 -528.9691 -528.5076 -29.8159 -29.3434 -29.2136 -29.0778 -28.9446 -27.2956 -15.5223 -15.4052 -15.1161 -15.0276 -14.7792 -12.8028 -12.2827 -11.8090 -11.7308 -11.4568 -11.0336 -9.6416 -9.5420 -9.3207 -9.2812 -9.1729 -8.3676 -8.3377 3.5657 4.6079 5.1705 5.5782 5.8120 7.1063 8.8070 9.0177 10.0158 10.2233 10.7897 23.0827 23.3790 23.5622 23.9432 24.3383 25.0123 25.7925 26.0203 26.2554 26.7963 26.9434 27.1985 27.3014 27.9168 28.2991 29.1170 29.6393 29.8162 30.9974 31.2820 32.1728 33.0771 33.7902 34.2895 34.9290 35.1361 37.1337 37.9717 40.1853 46.7212 48.5762 48.6610 48.7360 48.8545 49.0512 49.1824 49.2901 49.5343 49.6084 49.6488 49.8857 50.0280 50.2738 50.4117 50.5379 50.5603 50.5768 51.3336 51.7189 53.3216 53.9615 54.4548 55.3296 58.4837 69.2307 69.6297 69.8491 70.3175 70.6480 71.6621 75.3686 75.6140 76.8606 77.4047 78.5082 686.4129 691.8408 693.7552 694.7801 695.4034 698.1435 -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 -0.953969 0.449803 0.414240 0.426597 0.450875 0.437095 -0.979980 0.435322 -0.932600 0.447570 0.431065 0.432019 -0.942649 0.445751 -1.001232 0.417583 -0.977491 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 8.9540 0.5502 0.5858 0.5734 0.5491 0.5629 8.9800 0.5647 8.9326 0.5524 0.5689 0.5680 8.9426 0.5542 9.0012 0.5824 8.9775 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 -0.9540 0.4498 0.4142 0.4266 0.4509 0.4371 -0.9800 0.4353 -0.9326 0.4476 0.4311 0.4320 -0.9426 0.4458 -1.0012 0.4176 -0.9775 1.6624 0.8288 0.8050 0.8577 0.8303 0.8482 1.4721 0.8496 1.5834 0.7837 0.8002 0.7998 1.5816 0.7850 1.4527 0.8495 1.4781 1.6624 0.8288 0.8050 0.8577 0.8303 0.8482 1.4721 0.8496 1.5834 0.7837 0.8002 0.7998 1.5816 0.7850 1.4527 0.8495 1.4781 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.7976 0.1807 0.2311 0.1884 0.1970 0.6581 0.1693 0.6666 0.5874 0.6483 0.6441 0.7992 0.7849 0.1125 0.7980 0.7840 0.7409 0 2 0 3 0 4 0 5 0 7 1 8 1 12 3 14 4 12 5 16 6 7 6 10 8 9 8 15 11 16 12 13 14 15 -0.005332090 -457.182191813511 -0.70707 -0.45151 -1.15858 0.15465 0.06873 0.22338 -0.07706 0.39402 0.31696 1.22175 3.10544 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:.2837,-.3368,-.8822;-2.1574,.7885,1.1508;.0748,-.2853,-1.8202;.2592,1.2935,-.367;-1.0849,-.5631,-.1678;1.9307,-.1185,-.8173;.8903,-2.8725,-.4473;.641,-1.9269,-.6303;-2.2127,1.673,1.5841;-2.7641,2.1914,.9932;1.7981,-2.8127,-.1408;2.9678,.8208,-.1846;-1.9588,-.7042,.3272;-1.749,-1.3561,1.0025;.213,2.2117,-.0057;-.5307,2.1657,.6118;2.9078,.0451,-.748; 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 274.9366154381 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 2.775e-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 0.015 sec Total time needed 0.021 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:.2837,-.3368,-.8822;-2.1574,.7885,1.1508;.0748,-.2853,-1.8202;.2592,1.2935,-.367;-1.0849,-.5631,-.1678;1.9307,-.1185,-.8173;.8903,-2.8725,-.4473;.641,-1.9269,-.6303;-2.2127,1.673,1.5841;-2.7641,2.1914,.9932;1.7981,-2.8127,-.1408;2.9678,.8208,-.1846;-1.9588,-.7042,.3272;-1.749,-1.3561,1.0025;.213,2.2117,-.0057;-.5307,2.1657,.6118;2.9078,.0451,-.748; 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 1268 GEPOL Volume 696.6321 GEPOL Surface-area 588.8493 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.2s -457.22009689 274.93661544 -732.15671233 -1189.07001963 456.91330730 -0.13092029 -911.71646490 454.49636801 2.00599285 30.000021526304 30.000021526304 60.000043052609 -30.035824786283 -2.679617029453 -32.715441815736 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 -529.6709 -529.5479 -529.1541 -529.1111 -528.9723 -528.5034 -29.8169 -29.3440 -29.2136 -29.0811 -28.9530 -27.2896 -15.5249 -15.4060 -15.1161 -15.0263 -14.7819 -12.8016 -12.2832 -11.8118 -11.7279 -11.4582 -11.0350 -9.6412 -9.5424 -9.3217 -9.2843 -9.1768 -8.3634 -8.3337 3.5660 4.6093 5.1706 5.5788 5.8092 7.1022 8.8095 9.0211 10.0230 10.2188 10.7959 23.0921 23.3815 23.5614 23.9337 24.3404 25.0276 25.8004 26.0209 26.2588 26.7938 26.9513 27.2030 27.3034 27.9209 28.2903 29.1192 29.6305 29.7933 30.9874 31.2818 32.1733 33.0618 33.7860 34.3066 34.9403 35.1500 37.1328 37.9334 40.1921 46.7166 48.5709 48.6658 48.7364 48.8500 49.0511 49.1792 49.2882 49.5355 49.6067 49.6497 49.8795 50.0280 50.2602 50.4081 50.5340 50.5565 50.5706 51.3486 51.7230 53.3336 53.9739 54.4551 55.3312 58.5065 69.2506 69.6339 69.8572 70.3193 70.6335 71.6324 75.3800 75.6262 76.8576 77.4036 78.5179 686.4092 691.8484 693.7576 694.7746 695.4141 698.1271 -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 -0.954050 0.449773 0.414030 0.426461 0.450949 0.436945 -0.979953 0.435287 -0.932579 0.447567 0.431126 0.432092 -0.942487 0.445818 -1.001011 0.417604 -0.977573 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 8.9540 0.5502 0.5860 0.5735 0.5491 0.5631 8.9800 0.5647 8.9326 0.5524 0.5689 0.5679 8.9425 0.5542 9.0010 0.5824 8.9776 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 -0.9540 0.4498 0.4140 0.4265 0.4509 0.4369 -0.9800 0.4353 -0.9326 0.4476 0.4311 0.4321 -0.9425 0.4458 -1.0010 0.4176 -0.9776 1.6621 0.8288 0.8052 0.8580 0.8303 0.8484 1.4723 0.8498 1.5835 0.7837 0.8001 0.7997 1.5818 0.7850 1.4528 0.8495 1.4779 1.6621 0.8288 0.8052 0.8580 0.8303 0.8484 1.4723 0.8498 1.5835 0.7837 0.8001 0.7997 1.5818 0.7850 1.4528 0.8495 1.4779 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.7977 0.1806 0.2306 0.1888 0.1969 0.6582 0.1693 0.6671 0.5877 0.6483 0.6442 0.7992 0.7849 0.1124 0.7981 0.7839 0.7410 0 2 0 3 0 4 0 5 0 7 1 8 1 12 3 14 4 12 5 16 6 7 6 10 8 9 8 15 11 16 12 13 14 15 -0.005328324 -457.182191797444 -0.70621 -0.45295 -1.15915 0.14088 0.06884 0.20972 -0.04611 0.39536 0.34925 1.22866 3.12300 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:.2903,-.3339,-.881;-2.1551,.7913,1.1528;.0799,-.2802,-1.8187;.2603,1.3003,-.3677;-1.0762,-.5668,-.1597;1.9364,-.1165,-.8176;.8824,-2.8746,-.454;.6407,-1.9272,-.6354;-2.2114,1.6779,1.5813;-2.7898,2.1837,1.0009;1.792,-2.8221,-.1516;2.9809,.8101,-.1788;-1.9506,-.7027,.3342;-1.7444,-1.3543,1.0113;.2027,2.2205,-.0147;-.5441,2.1728,.5988;2.9145,.0351,-.7416; 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 274.8229611055 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 0.006 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:.2903,-.3339,-.881;-2.1551,.7913,1.1528;.0799,-.2802,-1.8187;.2603,1.3003,-.3677;-1.0762,-.5668,-.1597;1.9364,-.1165,-.8176;.8824,-2.8746,-.454;.6407,-1.9272,-.6354;-2.2114,1.6779,1.5813;-2.7898,2.1837,1.0009;1.792,-2.8221,-.1516;2.9809,.8101,-.1788;-1.9506,-.7027,.3342;-1.7444,-1.3543,1.0113;.2027,2.2205,-.0147;-.5441,2.1728,.5988;2.9145,.0351,-.7416; 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 1267 GEPOL Volume 696.3579 GEPOL Surface-area 588.7328 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.1s -457.22011046 274.82296111 -732.04307157 -1188.86249041 456.81941884 -0.13114814 -911.71544212 454.49533166 2.00599517 30.000018454188 30.000018454188 60.000036908375 -30.035689121437 -2.679585548186 -32.715274669623 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 -529.6850 -529.5519 -529.1488 -529.1100 -528.9636 -528.4993 -29.8120 -29.3421 -29.2148 -29.0847 -28.9509 -27.2825 -15.5124 -15.4089 -15.1173 -15.0284 -14.7820 -12.7995 -12.2817 -11.8107 -11.7230 -11.4612 -11.0349 -9.6407 -9.5459 -9.3197 -9.2846 -9.1741 -8.3614 -8.3287 3.5680 4.5995 5.1733 5.5752 5.8066 7.0953 8.8165 9.0225 10.0389 10.2175 10.7987 23.1096 23.3743 23.5685 23.9309 24.3565 25.0302 25.7906 26.0159 26.2658 26.8019 26.9459 27.2058 27.2960 27.9266 28.3178 29.1187 29.6384 29.7619 30.9595 31.2631 32.1706 33.0474 33.7773 34.2900 34.9168 35.1506 37.1438 37.9081 40.2182 46.7015 48.5677 48.6832 48.7450 48.8471 49.0529 49.1811 49.2909 49.5342 49.6045 49.6556 49.8729 50.0256 50.2578 50.4094 50.5303 50.5638 50.5700 51.3603 51.7401 53.3644 53.9749 54.4430 55.3388 58.5233 69.1884 69.6620 69.8820 70.3316 70.6548 71.6206 75.3464 75.6408 76.8589 77.3993 78.5176 686.3996 691.8630 693.7393 694.8257 695.4105 698.1143 -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 -0.954098 0.450060 0.413773 0.426060 0.450908 0.436875 -0.979832 0.435153 -0.932257 0.447717 0.431107 0.432194 -0.942225 0.445939 -1.001423 0.417786 -0.977735 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 8.9541 0.5499 0.5862 0.5739 0.5491 0.5631 8.9798 0.5648 8.9323 0.5523 0.5689 0.5678 8.9422 0.5541 9.0014 0.5822 8.9777 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 -0.9541 0.4501 0.4138 0.4261 0.4509 0.4369 -0.9798 0.4352 -0.9323 0.4477 0.4311 0.4322 -0.9422 0.4459 -1.0014 0.4178 -0.9777 1.6620 0.8284 0.8054 0.8585 0.8305 0.8485 1.4723 0.8500 1.5844 0.7836 0.8002 0.7994 1.5821 0.7849 1.4522 0.8497 1.4776 1.6620 0.8284 0.8054 0.8585 0.8305 0.8485 1.4723 0.8500 1.5844 0.7836 0.8002 0.7994 1.5821 0.7849 1.4522 0.8497 1.4776 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.7979 0.1803 0.2301 0.1896 0.1969 0.6579 0.1691 0.6680 0.5884 0.6479 0.6444 0.7993 0.7850 0.1135 0.7983 0.7839 0.7401 0 2 0 3 0 4 0 5 0 7 1 8 1 12 3 14 4 12 5 16 6 7 6 10 8 9 8 15 11 16 12 13 14 15 -0.005320781 -457.182210197456 -0.71727 -0.45851 -1.17578 0.12615 0.06826 0.19441 -0.03637 0.40067 0.36430 1.24619 3.16755 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:.2956,-.3313,-.8781;-2.1558,.7927,1.1548;.0841,-.276,-1.8154;.2606,1.307,-.3688;-1.0725,-.5624,-.1553;1.9416,-.1197,-.8137;.8769,-2.8775,-.4641;.6402,-1.9277,-.6399;-2.2162,1.6804,1.5805;-2.8049,2.1783,1.0049;1.7861,-2.8312,-.1588;2.9921,.7998,-.1733;-1.9439,-.7037,.3417;-1.7318,-1.3526,1.0194;.1945,2.2285,-.0208;-.5589,2.1808,.5854;2.9208,.0281,-.7402; 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 274.6384223066 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 2.781e-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 0.011 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:.2956,-.3313,-.8781;-2.1558,.7927,1.1548;.0841,-.276,-1.8154;.2606,1.307,-.3688;-1.0725,-.5624,-.1553;1.9416,-.1197,-.8137;.8769,-2.8775,-.4641;.6402,-1.9277,-.6399;-2.2162,1.6804,1.5805;-2.8049,2.1783,1.0049;1.7861,-2.8312,-.1588;2.9921,.7998,-.1733;-1.9439,-.7037,.3417;-1.7318,-1.3526,1.0194;.1945,2.2285,-.0208;-.5589,2.1808,.5854;2.9208,.0281,-.7402; 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 1269 GEPOL Volume 696.2430 GEPOL Surface-area 588.7577 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.2s -457.22007636 274.63842231 -731.85849867 -1188.49084484 456.63234617 -0.13130189 -911.71243451 454.49235815 2.00600168 30.000017237793 30.000017237793 60.000034475586 -30.035386148601 -2.679507283176 -32.714893431777 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 -529.6801 -529.5579 -529.1468 -529.1111 -528.9663 -528.4942 -29.8153 -29.3445 -29.2129 -29.0822 -28.9487 -27.2783 -15.5185 -15.4118 -15.1153 -15.0266 -14.7808 -12.7982 -12.2802 -11.8083 -11.7204 -11.4601 -11.0356 -9.6411 -9.5503 -9.3182 -9.2840 -9.1753 -8.3582 -8.3255 3.5668 4.5982 5.1755 5.5729 5.8062 7.0901 8.8163 9.0178 10.0422 10.2094 10.7858 23.1117 23.3790 23.5717 23.9351 24.3624 25.0316 25.7902 26.0181 26.2687 26.8023 26.9509 27.2021 27.3017 27.9353 28.3257 29.1174 29.6238 29.7396 30.9304 31.2434 32.1701 33.0344 33.7784 34.2925 34.9085 35.1515 37.1495 37.8970 40.2569 46.6918 48.5681 48.6868 48.7512 48.8474 49.0517 49.1807 49.2873 49.5373 49.6050 49.6560 49.8691 50.0230 50.2491 50.4080 50.5306 50.5657 50.5671 51.3694 51.7432 53.3731 53.9649 54.4257 55.3377 58.5253 69.2147 69.6520 69.8819 70.3230 70.6288 71.6110 75.3446 75.6299 76.8214 77.3927 78.4839 686.3922 691.8534 693.7355 694.8324 695.3845 698.0928 -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 -0.953882 0.450110 0.413629 0.425865 0.450772 0.436809 -0.979763 0.435003 -0.932035 0.447728 0.431116 0.432279 -0.942190 0.446081 -1.001406 0.417808 -0.977923 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 8.9539 0.5499 0.5864 0.5741 0.5492 0.5632 8.9798 0.5650 8.9320 0.5523 0.5689 0.5677 8.9422 0.5539 9.0014 0.5822 8.9779 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 -0.9539 0.4501 0.4136 0.4259 0.4508 0.4368 -0.9798 0.4350 -0.9320 0.4477 0.4311 0.4323 -0.9422 0.4461 -1.0014 0.4178 -0.9779 1.6624 0.8283 0.8055 0.8586 0.8308 0.8486 1.4723 0.8502 1.5847 0.7836 0.8001 0.7991 1.5821 0.7848 1.4520 0.8497 1.4772 1.6624 0.8283 0.8055 0.8586 0.8308 0.8486 1.4723 0.8502 1.5847 0.7836 0.8001 0.7991 1.5821 0.7848 1.4520 0.8497 1.4772 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.7980 0.1802 0.2300 0.1901 0.1971 0.6580 0.1689 0.6685 0.5888 0.6476 0.6444 0.7993 0.7851 0.1137 0.7984 0.7837 0.7399 0 2 0 3 0 4 0 5 0 7 1 8 1 12 3 14 4 12 5 16 6 7 6 10 8 9 8 15 11 16 12 13 14 15 -0.005314030 -457.182222218821 -0.71675 -0.46153 -1.17828 0.12093 0.06773 0.18866 -0.02423 0.40335 0.37912 1.25207 3.18251 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:.2956,-.3313,-.8781;-2.1558,.7927,1.1548;.0841,-.276,-1.8154;.2606,1.307,-.3688;-1.0725,-.5624,-.1553;1.9416,-.1197,-.8137;.8769,-2.8775,-.4641;.6402,-1.9277,-.6399;-2.2162,1.6804,1.5805;-2.8049,2.1783,1.0049;1.7861,-2.8312,-.1588;2.9921,.7998,-.1733;-1.9439,-.7037,.3417;-1.7318,-1.3526,1.0194;.1945,2.2285,-.0208;-.5589,2.1808,.5854;2.9208,.0281,-.7402; 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 274.6384223066 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 2.781e-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 0.015 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:.2956,-.3313,-.8781;-2.1558,.7927,1.1548;.0841,-.276,-1.8154;.2606,1.307,-.3688;-1.0725,-.5624,-.1553;1.9416,-.1197,-.8137;.8769,-2.8775,-.4641;.6402,-1.9277,-.6399;-2.2162,1.6804,1.5805;-2.8049,2.1783,1.0049;1.7861,-2.8312,-.1588;2.9921,.7998,-.1733;-1.9439,-.7037,.3417;-1.7318,-1.3526,1.0194;.1945,2.2285,-.0208;-.5589,2.1808,.5854;2.9208,.0281,-.7402; 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 1269 GEPOL Volume 696.2430 GEPOL Surface-area 588.7577 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.1s -457.22008663 274.63842231 -731.85850894 -1188.49146839 456.63295945 -0.13130232 -911.71305457 454.49296793 2.00600035 30.000017237924 30.000017237924 60.000034475848 -30.035403776210 -2.679507919252 -32.714911695462 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 -529.6796 -529.5532 -529.1489 -529.1139 -528.9681 -528.4971 -29.8145 -29.3440 -29.2131 -29.0832 -28.9494 -27.2793 -15.5183 -15.4111 -15.1160 -15.0270 -14.7814 -12.7982 -12.2802 -11.8091 -11.7204 -11.4604 -11.0360 -9.6407 -9.5492 -9.3190 -9.2850 -9.1759 -8.3589 -8.3265 3.5666 4.5981 5.1755 5.5727 5.8061 7.0901 8.8162 9.0180 10.0415 10.2090 10.7861 23.1119 23.3790 23.5716 23.9350 24.3624 25.0315 25.7906 26.0178 26.2681 26.8018 26.9505 27.2015 27.3017 27.9350 28.3255 29.1173 29.6235 29.7394 30.9303 31.2437 32.1709 33.0339 33.7787 34.2921 34.9081 35.1518 37.1489 37.8963 40.2566 46.6915 48.5683 48.6871 48.7511 48.8472 49.0519 49.1808 49.2880 49.5368 49.6046 49.6556 49.8690 50.0230 50.2483 50.4077 50.5298 50.5654 50.5667 51.3691 51.7426 53.3733 53.9642 54.4251 55.3378 58.5249 69.2150 69.6522 69.8814 70.3228 70.6282 71.6104 75.3450 75.6294 76.8208 77.3922 78.4845 686.3915 691.8531 693.7334 694.8313 695.3859 698.0917 -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 -0.953928 0.450113 0.413644 0.425867 0.450765 0.436806 -0.979780 0.434990 -0.932035 0.447737 0.431140 0.432301 -0.942114 0.446053 -1.001405 0.417795 -0.977949 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 8.9539 0.5499 0.5864 0.5741 0.5492 0.5632 8.9798 0.5650 8.9320 0.5523 0.5689 0.5677 8.9421 0.5539 9.0014 0.5822 8.9779 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 -0.9539 0.4501 0.4136 0.4259 0.4508 0.4368 -0.9798 0.4350 -0.9320 0.4477 0.4311 0.4323 -0.9421 0.4461 -1.0014 0.4178 -0.9779 1.6624 0.8283 0.8055 0.8586 0.8308 0.8486 1.4723 0.8502 1.5847 0.7836 0.8001 0.7991 1.5822 0.7848 1.4520 0.8498 1.4772 1.6624 0.8283 0.8055 0.8586 0.8308 0.8486 1.4723 0.8502 1.5847 0.7836 0.8001 0.7991 1.5822 0.7848 1.4520 0.8498 1.4772 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.7980 0.1801 0.2299 0.1901 0.1971 0.6580 0.1689 0.6686 0.5888 0.6476 0.6443 0.7993 0.7851 0.1138 0.7984 0.7838 0.7399 0 2 0 3 0 4 0 5 0 7 1 8 1 12 3 14 4 12 5 16 6 7 6 10 8 9 8 15 11 16 12 13 14 15 -0.005314030 -457.182232491893 -0.71675 -0.46151 -1.17827 0.12093 0.06782 0.18875 -0.02423 0.40330 0.37907 1.25205 3.18246