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:.7345,-.1533,-.5174;1.6737,-.7761,.7489;1.1806,-.4492,-1.3177;-.4128,.8511,-1.0006;-.2547,-1.3702,-.1445;1.5902,1.2473,-.1115;-3.0535,-.332,-.1974;-2.3968,-1.0308,-.0259;2.2253,-1.0955,1.5062;2.7132,-.3124,1.7719;-2.5078,.3738,-.5874;1.446,2.5259,.7275;-.887,-2.1047,.1205;-.7323,-2.2147,1.0646;-1.1563,1.4796,-1.256;-1.1163,2.1696,-.5859;2.0661,2.0772,.1498; 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 276.8719240244 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 2.937e-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 0.023 sec Total time needed 0.028 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:.7345,-.1533,-.5174;1.6737,-.7761,.7489;1.1806,-.4492,-1.3177;-.4128,.8511,-1.0006;-.2547,-1.3702,-.1445;1.5902,1.2473,-.1115;-3.0535,-.332,-.1974;-2.3968,-1.0308,-.0259;2.2253,-1.0955,1.5062;2.7132,-.3124,1.7719;-2.5078,.3738,-.5874;1.446,2.5259,.7275;-.887,-2.1047,.1205;-.7323,-2.2147,1.0646;-1.1563,1.4796,-1.256;-1.1163,2.1696,-.5859;2.0661,2.0772,.1498; 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 1274 GEPOL Volume 697.3886 GEPOL Surface-area 587.7570 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.2s -457.22129362 276.87192402 -734.09321764 -1192.69562958 458.60241194 -0.13176796 -911.70140100 454.48010739 2.00603148 30.000023724652 30.000023724652 60.000047449304 -30.032881082186 -2.679142677238 -32.712023759424 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 -529.5073 -529.4728 -529.2490 -529.2064 -529.0736 -528.5322 -29.6242 -29.3629 -29.2991 -29.1644 -28.9636 -27.3107 -15.3701 -15.3313 -15.1353 -15.0177 -14.8693 -12.8101 -12.0773 -12.0006 -11.7354 -11.4992 -11.1151 -9.5114 -9.4507 -9.3598 -9.3537 -9.2522 -8.4105 -8.3704 3.3765 4.6488 5.0726 5.6634 6.1230 7.0780 8.6193 9.2127 9.8131 10.3888 10.4632 22.7734 23.3985 23.5622 23.9054 24.9007 25.1118 25.4324 25.9706 26.3114 26.5850 26.9745 27.1126 27.3800 27.4910 28.1483 29.5051 29.7203 30.2249 31.1559 31.6226 32.1449 33.1020 33.4624 34.2855 34.6831 35.9681 37.3602 37.6741 40.0304 46.6371 48.4350 48.5580 48.7649 48.8552 49.0646 49.3171 49.3606 49.3698 49.5703 49.7016 49.7128 49.9679 50.1343 50.3374 50.4089 50.4501 50.6449 51.4859 51.6000 53.2599 54.3216 55.0102 55.0573 58.5016 69.2063 69.5584 69.8082 70.1359 70.3256 71.5985 75.1386 75.3524 76.5820 77.6176 77.7665 686.2439 692.5304 693.1478 694.5311 695.1544 698.0432 -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 -0.954181 0.435685 0.414828 0.444573 0.445918 0.435323 -0.992646 0.426525 -0.974457 0.431030 0.425513 0.435605 -0.943146 0.442942 -0.944000 0.441955 -0.971469 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 8.9542 0.5643 0.5852 0.5554 0.5541 0.5647 8.9926 0.5735 8.9745 0.5690 0.5745 0.5644 8.9431 0.5571 8.9440 0.5580 8.9715 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 -0.9542 0.4357 0.4148 0.4446 0.4459 0.4353 -0.9926 0.4265 -0.9745 0.4310 0.4255 0.4356 -0.9431 0.4429 -0.9440 0.4420 -0.9715 1.6623 0.8496 0.8043 0.8387 0.8368 0.8507 1.4676 0.8475 1.4809 0.8031 0.8483 0.7948 1.5726 0.7884 1.5710 0.7890 1.4892 1.6623 0.8496 0.8043 0.8387 0.8368 0.8507 1.4676 0.8475 1.4809 0.8031 0.8483 0.7948 1.5726 0.7884 1.5710 0.7890 1.4892 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.1815 0.7973 0.2173 0.2149 0.1843 0.6557 0.6083 0.6102 0.6520 0.7149 0.7160 0.1373 0.7963 0.1370 0.7977 0.7872 0.7878 0 1 0 2 0 3 0 4 0 5 1 8 3 14 4 12 5 16 6 7 6 10 7 12 8 9 10 14 11 16 12 13 14 15 -0.005449553 -457.183012753849 1.10303 -0.17779 0.92524 1.05023 0.02561 1.07584 0.75230 0.08873 0.84102 1.64949 4.19267 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:.7354,-.1531,-.5124;1.676,-.7776,.7456;1.1806,-.4488,-1.313;-.4155,.8459,-.9986;-.2535,-1.3692,-.1433;1.5855,1.2493,-.1134;-3.0519,-.3304,-.1937;-2.3972,-1.0318,-.0272;2.2345,-1.0983,1.497;2.7076,-.3103,1.7754;-2.5063,.3734,-.5873;1.4422,2.5271,.7273;-.8866,-2.1038,.1194;-.7383,-2.2115,1.0634;-1.1543,1.479,-1.2565;-1.1103,2.1707,-.5897;2.0641,2.0752,.152; 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 276.9996224297 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 2.921e-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:.7354,-.1531,-.5124;1.676,-.7776,.7456;1.1806,-.4488,-1.313;-.4155,.8459,-.9986;-.2535,-1.3692,-.1433;1.5855,1.2493,-.1134;-3.0519,-.3304,-.1937;-2.3972,-1.0318,-.0272;2.2345,-1.0983,1.497;2.7076,-.3103,1.7754;-2.5063,.3734,-.5873;1.4422,2.5271,.7273;-.8866,-2.1038,.1194;-.7383,-2.2115,1.0634;-1.1543,1.479,-1.2565;-1.1103,2.1707,-.5897;2.0641,2.0752,.152; 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 1273 GEPOL Volume 697.2233 GEPOL Surface-area 587.5935 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.2s -457.22134912 276.99962243 -734.22097155 -1192.94587093 458.72489938 -0.13176324 -911.70885473 454.48750561 2.00601522 30.000022209700 30.000022209700 60.000044419399 -30.033928024442 -2.679308844912 -32.713236869354 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 -529.4955 -529.4741 -529.2477 -529.1932 -529.0739 -528.5412 -29.6303 -29.3686 -29.2961 -29.1582 -28.9663 -27.3220 -15.3776 -15.3388 -15.1329 -15.0203 -14.8687 -12.8173 -12.0763 -12.0042 -11.7338 -11.4970 -11.1151 -9.5119 -9.4517 -9.3605 -9.3464 -9.2514 -8.4149 -8.3750 3.3799 4.6539 5.0757 5.6698 6.1221 7.0857 8.6339 9.2168 9.8291 10.4131 10.4703 22.7747 23.3962 23.5658 23.8900 24.8950 25.1215 25.4348 25.9674 26.2974 26.5902 26.9757 27.1178 27.3694 27.4903 28.1553 29.5182 29.7141 30.2227 31.1557 31.6370 32.1441 33.1147 33.4665 34.2888 34.7071 35.9769 37.4208 37.7090 40.0285 46.6557 48.4434 48.5620 48.7621 48.8563 49.0662 49.3109 49.3620 49.3706 49.5736 49.7009 49.7147 49.9780 50.1402 50.3398 50.4187 50.4498 50.6421 51.4887 51.5888 53.2399 54.3293 55.0110 55.0444 58.4815 69.2226 69.5650 69.8053 70.1519 70.3413 71.6218 75.1578 75.4343 76.6580 77.6370 77.8174 686.2593 692.5565 693.1747 694.5508 695.1828 698.0712 -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 -0.954295 0.435802 0.415122 0.444784 0.446155 0.435455 -0.992615 0.426582 -0.974816 0.430784 0.425560 0.435559 -0.943240 0.442890 -0.944146 0.441966 -0.971549 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 8.9543 0.5642 0.5849 0.5552 0.5538 0.5645 8.9926 0.5734 8.9748 0.5692 0.5744 0.5644 8.9432 0.5571 8.9441 0.5580 8.9715 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 -0.9543 0.4358 0.4151 0.4448 0.4462 0.4355 -0.9926 0.4266 -0.9748 0.4308 0.4256 0.4356 -0.9432 0.4429 -0.9441 0.4420 -0.9715 1.6624 0.8495 0.8040 0.8385 0.8366 0.8506 1.4677 0.8474 1.4804 0.8033 0.8482 0.7948 1.5725 0.7883 1.5708 0.7891 1.4891 1.6624 0.8495 0.8040 0.8385 0.8366 0.8506 1.4677 0.8474 1.4804 0.8033 0.8482 0.7948 1.5725 0.7883 1.5708 0.7891 1.4891 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.1821 0.7971 0.2170 0.2148 0.1845 0.6550 0.6083 0.6100 0.6519 0.7148 0.7161 0.1373 0.7964 0.1368 0.7977 0.7872 0.7877 0 1 0 2 0 3 0 4 0 5 1 8 3 14 4 12 5 16 6 7 6 10 7 12 8 9 10 14 11 16 12 13 14 15 -0.005453949 -457.183023434299 1.07420 -0.17949 0.89471 1.05684 0.02638 1.08322 0.75209 0.08526 0.83735 1.63555 4.15724 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:.7354,-.1531,-.5124;1.676,-.7776,.7456;1.1806,-.4488,-1.313;-.4155,.8459,-.9986;-.2535,-1.3692,-.1433;1.5855,1.2493,-.1134;-3.0519,-.3304,-.1937;-2.3972,-1.0318,-.0272;2.2345,-1.0983,1.497;2.7076,-.3103,1.7754;-2.5063,.3734,-.5873;1.4422,2.5271,.7273;-.8866,-2.1038,.1194;-.7383,-2.2115,1.0634;-1.1543,1.479,-1.2565;-1.1103,2.1707,-.5897;2.0641,2.0752,.152; 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 276.9996224297 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 2.921e-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 0.008 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:.7354,-.1531,-.5124;1.676,-.7776,.7456;1.1806,-.4488,-1.313;-.4155,.8459,-.9986;-.2535,-1.3692,-.1433;1.5855,1.2493,-.1134;-3.0519,-.3304,-.1937;-2.3972,-1.0318,-.0272;2.2345,-1.0983,1.497;2.7076,-.3103,1.7754;-2.5063,.3734,-.5873;1.4422,2.5271,.7273;-.8866,-2.1038,.1194;-.7383,-2.2115,1.0634;-1.1543,1.479,-1.2565;-1.1103,2.1707,-.5897;2.0641,2.0752,.152; 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 1273 GEPOL Volume 697.2233 GEPOL Surface-area 587.5935 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.1s -457.22133582 276.99962243 -734.22095825 -1192.94495512 458.72399688 -0.13176386 -911.70796498 454.48662916 2.00601713 30.000022213312 30.000022213312 60.000044426624 -30.033903764748 -2.679308159107 -32.713211923856 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 -529.4930 -529.4711 -529.2495 -529.1963 -529.0725 -528.5375 -29.6292 -29.3672 -29.2966 -29.1590 -28.9654 -27.3209 -15.3769 -15.3382 -15.1332 -15.0199 -14.8687 -12.8166 -12.0758 -12.0036 -11.7336 -11.4974 -11.1146 -9.5110 -9.4506 -9.3607 -9.3473 -9.2509 -8.4141 -8.3741 3.3801 4.6545 5.0757 5.6702 6.1218 7.0862 8.6341 9.2173 9.8291 10.4137 10.4706 22.7752 23.3962 23.5663 23.8898 24.8952 25.1218 25.4348 25.9675 26.2971 26.5903 26.9757 27.1183 27.3695 27.4904 28.1552 29.5185 29.7141 30.2232 31.1561 31.6374 32.1446 33.1153 33.4670 34.2892 34.7075 35.9769 37.4216 37.7098 40.0290 46.6564 48.4434 48.5623 48.7629 48.8568 49.0661 49.3119 49.3620 49.3713 49.5731 49.7014 49.7150 49.9779 50.1408 50.3400 50.4184 50.4502 50.6422 51.4893 51.5896 53.2407 54.3292 55.0116 55.0450 58.4817 69.2233 69.5650 69.8055 70.1520 70.3420 71.6224 75.1582 75.4342 76.6580 77.6376 77.8180 686.2610 692.5568 693.1726 694.5532 695.1837 698.0733 -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 -0.954250 0.435836 0.415113 0.444759 0.446143 0.435496 -0.992611 0.426584 -0.974872 0.430774 0.425539 0.435533 -0.943229 0.442898 -0.944116 0.441972 -0.971570 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 8.9543 0.5642 0.5849 0.5552 0.5539 0.5645 8.9926 0.5734 8.9749 0.5692 0.5745 0.5645 8.9432 0.5571 8.9441 0.5580 8.9716 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 -0.9543 0.4358 0.4151 0.4448 0.4461 0.4355 -0.9926 0.4266 -0.9749 0.4308 0.4255 0.4355 -0.9432 0.4429 -0.9441 0.4420 -0.9716 1.6624 0.8495 0.8040 0.8385 0.8366 0.8506 1.4677 0.8474 1.4803 0.8033 0.8482 0.7949 1.5726 0.7883 1.5709 0.7891 1.4891 1.6624 0.8495 0.8040 0.8385 0.8366 0.8506 1.4677 0.8474 1.4803 0.8033 0.8482 0.7949 1.5726 0.7883 1.5709 0.7891 1.4891 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.1822 0.7971 0.2169 0.2148 0.1845 0.6550 0.6083 0.6100 0.6518 0.7148 0.7161 0.1373 0.7965 0.1368 0.7977 0.7872 0.7877 0 1 0 2 0 3 0 4 0 5 1 8 3 14 4 12 5 16 6 7 6 10 7 12 8 9 10 14 11 16 12 13 14 15 -0.005453949 -457.183010127907 1.07420 -0.17940 0.89480 1.05684 0.02623 1.08308 0.75209 0.08519 0.83729 1.63547 4.15704