Orca 5.0.3 RELEASE 1 2 8s4p1d 4s 4s2p1d 2s 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 O H H H H H O H O H H H O H O H O H 1 2 2 2 2 2 1 2 1 2 2 2 1 2 1 2 1 2 95.9964 AuxInfo=1/0/N:1;15;13;17;7;9/rA:18nOHHHHHOHOHHHOHOHOH/rB:s1;s1;;;;;s7;;s9;s7;s9;s5;s13;s4;s15;s6;s17;/rC:-1.2361,-1.186,.6613;-1.9517,-1.7398,.9881;-1.4568,-.2623,.9338;-1.2457,2.5695,-1.6121;-.6407,-.7732,-1.1568;.3741,-1.4825,1.299;-1.6542,1.4021,1.2629;-.9981,1.574,1.9454;2.3735,-.4654,-.7108;2.0544,-.8592,.1318;-1.2578,1.7698,.4389;2.4678,.4723,-.516;-.1263,-.3654,-1.8719;.7987,-.4392,-1.5524;-.5338,2.2091,-1.0744;-.3842,1.3035,-1.432;1.3164,-1.5636,1.5603;1.5035,-2.5057,1.5054; Method DFT(GTOs) Exchange PBE PBE kappa parameter XKappa 1.024500 XMuePBE 0.123457 Correlation PBE PBE beta parameter CBetaPBE 0.030000 LDAOpt PW91-LDA PostSCFGGA off Hybrid DFT is turned on ScalHFX 0.420000 ScalDFX 0.580000 ScalDFC 1.000000 ScalLDAC 1.000000 Perturbative correction 0.000000 Density functional embedding theory OFF RI-approximation to the Coulomb term is turned on functions 426 RIJ-ON(X) (HFX calculated with O(N)) on functions 426 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 60 Dim 114 ENuc 293.8649315354 Eh CNVDIIS on DIISMaxIt 12 DIISStart 0.200000 DIISMaxEq 5 DIISBfac 1.050 DIISMaxC 10.000 CNVTRAH auto Auto Start mean grad. ratio tolernc. 1.125000 Auto Start start iteration 1 Auto Start num. interpolation iter. 10 iterations 16 iterations Maxiter - #DIIS iter Number of Davidson start vectors 2 Converg. threshold I (grad. norm) 1.000e-04 Converg. threshold II (energy diff.) 1.000e-05 Micro threshold 0.100 Minimum threshold for Micro iter. 0.010 NR start threshold (gradient norm) 0.001 Initial trust radius 0.400 Minimum AH scaling param. (alpha) 1.000 Maximum AH scaling param. (alpha) 1000.000 Orbital update algorithm Taylor David. guess on Maximum white noise 0.010 Quad. conv. algorithm NR COSX micro iterations for RIJONX calc off CNVSOSCF off CNVShift on LevelShift 0.2500 ShiftErr 0.0010 CNVZerner off CNVDamp on DampFac 0.7000 DampMax 0.9800 DampMin 0.0000 DampErr 0.1000 CNVRico off MaxIter 125 SCFMode Direct Integral package SHARK and LIBINT hybrid scheme DirectResetFreq 20 Thresh 1.000e-09 Eh TCut 1.000e-10 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-05 Eh 1-El. energy change 1.000e-02 Eh TolErr 5.000e-04 Smallest eigenvalue 3.341e-02 Time for diagonalization 0.004 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.009 sec Total time needed 0.014 sec 0 1 pbeh-3c DEFGRID2 loosescf smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 cpcm smd true smdsolvent "WATER" 95.9964 AuxInfo=1/0/N:1;15;13;17;7;9/rA:18nOHHHHHOHOHHHOHOHOH/rB:s1;s1;;;;;s7;;s9;s7;s9;s5;s13;s4;s15;s6;s17;/rC:-1.2361,-1.186,.6613;-1.9517,-1.7398,.9881;-1.4568,-.2623,.9338;-1.2457,2.5695,-1.6121;-.6407,-.7732,-1.1568;.3741,-1.4825,1.299;-1.6542,1.4021,1.2629;-.9981,1.574,1.9454;2.3735,-.4654,-.7108;2.0544,-.8592,.1318;-1.2578,1.7698,.4389;2.4678,.4723,-.516;-.1263,-.3654,-1.8719;.7987,-.4392,-1.5524;-.5338,2.2091,-1.0744;-.3842,1.3035,-1.432;1.3164,-1.5636,1.5603;1.5035,-2.5057,1.5054; 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 1309 GEPOL Volume 706.7122 GEPOL Surface-area 580.7777 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.3s -457.71760516 293.86493154 -751.58253670 -1215.99384948 464.41131278 -0.05422615 -912.59084197 454.87323680 2.00625310 29.999993927553 29.999993927553 59.999987855106 -30.069411870443 -2.678393703784 -32.747805574227 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -530.2532 -530.0809 -530.0534 -530.0344 -530.0007 -529.8641 -30.4875 -30.1934 -30.1064 -29.8303 -29.7543 -29.4582 -16.2019 -15.9252 -15.8090 -15.8013 -15.7250 -15.5722 -13.2490 -12.7022 -12.3612 -12.3000 -11.9570 -11.5186 -10.1694 -10.0241 -9.9595 -9.9538 -9.8946 -9.7697 3.1153 4.4470 4.5681 5.1677 5.4128 6.4939 8.0736 8.2594 8.6581 9.1306 9.5242 9.8551 22.4329 22.9282 23.5761 23.7131 24.1014 24.7254 25.0340 25.3542 25.7671 25.9196 26.5662 27.2812 27.6727 27.7980 28.2965 29.0237 29.2306 29.7235 31.1678 31.4673 31.6457 32.1430 32.7958 32.9433 33.5956 34.1704 35.0238 35.6446 38.2006 39.3116 45.7684 48.1072 48.1892 48.2435 48.3389 48.3944 48.5747 48.6157 48.7072 48.7431 48.7922 48.8555 49.1278 49.1936 49.2716 49.4221 49.5582 50.3586 51.5778 53.1379 53.4648 53.8724 54.4826 54.8082 68.2047 68.6051 68.8391 68.8658 69.7196 70.1673 73.9576 74.2857 74.4973 74.8324 74.8893 75.3261 686.0763 690.8552 692.0890 694.7658 694.9387 696.1818 -0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 O H H H H H O H O H H H O H O H O H -0.902551 0.468078 0.467857 0.458852 0.448102 0.461656 -0.914357 0.459700 -0.916032 0.456047 0.459713 0.456384 -0.936961 0.450340 -0.916619 0.455003 -0.914369 0.459157 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 O H H H H H O H O H H H O H O H O H 8.9026 0.5319 0.5321 0.5411 0.5519 0.5383 8.9144 0.5403 8.9160 0.5440 0.5403 0.5436 8.9370 0.5497 8.9166 0.5450 8.9144 0.5408 8.0000 1.0000 1.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 8.0000 1.0000 -0.9026 0.4681 0.4679 0.4589 0.4481 0.4617 -0.9144 0.4597 -0.9160 0.4560 0.4597 0.4564 -0.9370 0.4503 -0.9166 0.4550 -0.9144 0.4592 1.6765 0.7663 0.8058 0.7737 0.8170 0.8115 1.6289 0.7728 1.6218 0.8196 0.8158 0.7762 1.6053 0.8239 1.6225 0.8221 1.6262 0.7734 1.6765 0.7663 0.8058 0.7737 0.8170 0.8115 1.6289 0.7728 1.6218 0.8196 0.8158 0.7762 1.6053 0.8239 1.6225 0.8221 1.6262 0.7734 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.7639 0.6330 0.1436 0.1703 0.7752 0.7171 0.6657 0.7741 0.6535 0.6625 0.7766 0.1515 0.1568 0.1628 0.6748 0.1679 0.6529 0.7751 0 1 0 2 0 5 2 6 3 14 4 12 5 16 6 7 6 10 8 9 8 11 8 13 9 16 10 14 12 13 12 15 14 15 16 17 -0.005769981 -457.675882250340 -0.84533 -0.09495 -0.94028 -0.36156 -0.03815 -0.39971 1.09750 0.16907 1.26657 1.62730 4.13626 Orca 5.0.3 RELEASE 1 2 8s4p1d 4s 4s2p1d 2s 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 O H H H H H O H O H H H O H O H O H 1 2 2 2 2 2 1 2 1 2 2 2 1 2 1 2 1 2 95.9964 AuxInfo=1/0/N:1;15;13;17;7;9/rA:18nOHHHHHOHOHHHOHOHOH/rB:s1;s1;;;;;s7;;s9;s7;s9;s5;s13;s4;s15;s6;s17;/rC:-1.2345,-1.1862,.663;-1.952,-1.7394,.9869;-1.4553,-.2625,.9351;-1.2494,2.5642,-1.6144;-.6392,-.7724,-1.1544;.3753,-1.4775,1.3047;-1.6538,1.4014,1.263;-.9975,1.5794,1.9439;2.3724,-.4635,-.7109;2.0562,-.8636,.1299;-1.2608,1.7683,.4369;2.4655,.4729,-.5099;-.1272,-.3651,-1.8714;.7988,-.4381,-1.5546;-.535,2.2109,-1.0753;-.3786,1.3051,-1.4298;1.3187,-1.5665,1.5601;1.4992,-2.5094,1.4976; Method DFT(GTOs) Exchange PBE PBE kappa parameter XKappa 1.024500 XMuePBE 0.123457 Correlation PBE PBE beta parameter CBetaPBE 0.030000 LDAOpt PW91-LDA PostSCFGGA off Hybrid DFT is turned on ScalHFX 0.420000 ScalDFX 0.580000 ScalDFC 1.000000 ScalLDAC 1.000000 Perturbative correction 0.000000 Density functional embedding theory OFF RI-approximation to the Coulomb term is turned on functions 426 RIJ-ON(X) (HFX calculated with O(N)) on functions 426 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 60 Dim 114 ENuc 293.8421361173 Eh CNVDIIS on DIISMaxIt 12 DIISStart 0.200000 DIISMaxEq 5 DIISBfac 1.050 DIISMaxC 10.000 CNVTRAH auto Auto Start mean grad. ratio tolernc. 1.125000 Auto Start start iteration 1 Auto Start num. interpolation iter. 10 iterations 16 iterations Maxiter - #DIIS iter Number of Davidson start vectors 2 Converg. threshold I (grad. norm) 1.000e-04 Converg. threshold II (energy diff.) 1.000e-05 Micro threshold 0.100 Minimum threshold for Micro iter. 0.010 NR start threshold (gradient norm) 0.001 Initial trust radius 0.400 Minimum AH scaling param. (alpha) 1.000 Maximum AH scaling param. (alpha) 1000.000 Orbital update algorithm Taylor David. guess on Maximum white noise 0.010 Quad. conv. algorithm NR COSX micro iterations for RIJONX calc off CNVSOSCF off CNVShift on LevelShift 0.2500 ShiftErr 0.0010 CNVZerner off CNVDamp on DampFac 0.7000 DampMax 0.9800 DampMin 0.0000 DampErr 0.1000 CNVRico off MaxIter 125 SCFMode Direct Integral package SHARK and LIBINT hybrid scheme DirectResetFreq 20 Thresh 1.000e-09 Eh TCut 1.000e-10 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-05 Eh 1-El. energy change 1.000e-02 Eh TolErr 5.000e-04 Smallest eigenvalue 3.338e-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 0.005 sec Total time needed 0.010 sec 0 1 pbeh-3c DEFGRID2 loosescf smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 cpcm smd true smdsolvent "WATER" 95.9964 AuxInfo=1/0/N:1;15;13;17;7;9/rA:18nOHHHHHOHOHHHOHOHOH/rB:s1;s1;;;;;s7;;s9;s7;s9;s5;s13;s4;s15;s6;s17;/rC:-1.2345,-1.1862,.663;-1.952,-1.7394,.9869;-1.4553,-.2625,.9351;-1.2494,2.5642,-1.6144;-.6392,-.7724,-1.1544;.3753,-1.4775,1.3047;-1.6538,1.4014,1.263;-.9975,1.5794,1.9439;2.3724,-.4635,-.7109;2.0562,-.8636,.1299;-1.2608,1.7683,.4369;2.4655,.4729,-.5099;-.1272,-.3651,-1.8714;.7988,-.4381,-1.5546;-.535,2.2109,-1.0753;-.3786,1.3051,-1.4298;1.3187,-1.5665,1.5601;1.4992,-2.5094,1.4976; 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 1310 GEPOL Volume 706.9361 GEPOL Surface-area 580.9821 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.3s) Overall time for CPCM initialization 0.4s -457.71761391 293.84213612 -751.55975002 -1215.94344155 464.38369152 -0.05421266 -912.59014020 454.87252630 2.00625469 29.999994045136 29.999994045136 59.999988090272 -30.069282556412 -2.678372868250 -32.747655424663 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -530.2524 -530.0836 -530.0550 -530.0366 -530.0020 -529.8616 -30.4872 -30.1932 -30.1061 -29.8299 -29.7545 -29.4579 -16.2040 -15.9240 -15.8086 -15.7987 -15.7244 -15.5716 -13.2516 -12.7022 -12.3658 -12.2977 -11.9599 -11.5172 -10.1675 -10.0247 -9.9608 -9.9562 -9.8929 -9.7672 3.1138 4.4452 4.5678 5.1692 5.4127 6.4962 8.0707 8.2564 8.6598 9.1210 9.5226 9.8566 22.4300 22.9221 23.5784 23.7127 24.0975 24.7246 25.0332 25.3610 25.7541 25.9179 26.5668 27.2890 27.6760 27.7908 28.2922 29.0202 29.2447 29.7265 31.1598 31.4585 31.6428 32.1362 32.7974 32.9456 33.5964 34.1827 35.0184 35.6601 38.2080 39.3542 45.7679 48.1063 48.1821 48.2450 48.3374 48.3942 48.5734 48.6121 48.7062 48.7416 48.7922 48.8549 49.1296 49.1948 49.2765 49.4170 49.5631 50.3533 51.5755 53.1439 53.4725 53.8736 54.4731 54.8249 68.1937 68.5818 68.8112 68.8388 69.7081 70.1672 73.9914 74.2867 74.5180 74.8189 74.8878 75.3050 686.0748 690.8513 692.0968 694.7496 694.9327 696.1773 -0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 O H H H H H O H O H H H O H O H O H -0.902614 0.468064 0.467983 0.458875 0.447973 0.461589 -0.914355 0.459744 -0.916000 0.455988 0.459672 0.456402 -0.937054 0.450460 -0.916537 0.454917 -0.914275 0.459170 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 O H H H H H O H O H H H O H O H O H 8.9026 0.5319 0.5320 0.5411 0.5520 0.5384 8.9144 0.5403 8.9160 0.5440 0.5403 0.5436 8.9371 0.5495 8.9165 0.5451 8.9143 0.5408 8.0000 1.0000 1.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 8.0000 1.0000 -0.9026 0.4681 0.4680 0.4589 0.4480 0.4616 -0.9144 0.4597 -0.9160 0.4560 0.4597 0.4564 -0.9371 0.4505 -0.9165 0.4549 -0.9143 0.4592 1.6765 0.7664 0.8056 0.7737 0.8172 0.8117 1.6288 0.7728 1.6218 0.8197 0.8158 0.7762 1.6053 0.8237 1.6227 0.8223 1.6265 0.7733 1.6765 0.7664 0.8056 0.7737 0.8172 0.8117 1.6288 0.7728 1.6218 0.8197 0.8158 0.7762 1.6053 0.8237 1.6227 0.8223 1.6265 0.7733 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.7639 0.6328 0.1435 0.1703 0.7752 0.7171 0.6659 0.7741 0.6534 0.6626 0.7766 0.1514 0.1567 0.1628 0.6748 0.1678 0.6530 0.7751 0 1 0 2 0 5 2 6 3 14 4 12 5 16 6 7 6 10 8 9 8 11 8 13 9 16 10 14 12 13 12 15 14 15 16 17 -0.005770665 -457.675894472029 -0.84817 -0.09513 -0.94330 -0.36215 -0.03801 -0.40016 1.09455 0.16942 1.26397 1.62714 4.13585 Orca 5.0.3 RELEASE 1 2 8s4p1d 4s 4s2p1d 2s 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 O H H H H H O H O H H H O H O H O H 1 2 2 2 2 2 1 2 1 2 2 2 1 2 1 2 1 2 95.9964 AuxInfo=1/0/N:1;15;13;17;7;9/rA:18nOHHHHHOHOHHHOHOHOH/rB:s1;s1;;;;;s7;;s9;s7;s9;s5;s13;s4;s15;s6;s17;/rC:-1.2345,-1.1862,.663;-1.952,-1.7394,.9869;-1.4553,-.2625,.9351;-1.2494,2.5642,-1.6144;-.6392,-.7724,-1.1544;.3753,-1.4775,1.3047;-1.6538,1.4014,1.263;-.9975,1.5794,1.9439;2.3724,-.4635,-.7109;2.0562,-.8636,.1299;-1.2608,1.7683,.4369;2.4655,.4729,-.5099;-.1272,-.3651,-1.8714;.7988,-.4381,-1.5546;-.535,2.2109,-1.0753;-.3786,1.3051,-1.4298;1.3187,-1.5665,1.5601;1.4992,-2.5094,1.4976; Method DFT(GTOs) Exchange PBE PBE kappa parameter XKappa 1.024500 XMuePBE 0.123457 Correlation PBE PBE beta parameter CBetaPBE 0.030000 LDAOpt PW91-LDA PostSCFGGA off Hybrid DFT is turned on ScalHFX 0.420000 ScalDFX 0.580000 ScalDFC 1.000000 ScalLDAC 1.000000 Perturbative correction 0.000000 Density functional embedding theory OFF RI-approximation to the Coulomb term is turned on functions 426 RIJ-ON(X) (HFX calculated with O(N)) on functions 426 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 60 Dim 114 ENuc 293.8421361173 Eh CNVDIIS on DIISMaxIt 12 DIISStart 0.200000 DIISMaxEq 5 DIISBfac 1.050 DIISMaxC 10.000 CNVTRAH auto Auto Start mean grad. ratio tolernc. 1.125000 Auto Start start iteration 1 Auto Start num. interpolation iter. 10 iterations 16 iterations Maxiter - #DIIS iter Number of Davidson start vectors 2 Converg. threshold I (grad. norm) 1.000e-04 Converg. threshold II (energy diff.) 1.000e-05 Micro threshold 0.100 Minimum threshold for Micro iter. 0.010 NR start threshold (gradient norm) 0.001 Initial trust radius 0.400 Minimum AH scaling param. (alpha) 1.000 Maximum AH scaling param. (alpha) 1000.000 Orbital update algorithm Taylor David. guess on Maximum white noise 0.010 Quad. conv. algorithm NR COSX micro iterations for RIJONX calc off CNVSOSCF off CNVShift on LevelShift 0.2500 ShiftErr 0.0010 CNVZerner off CNVDamp on DampFac 0.7000 DampMax 0.9800 DampMin 0.0000 DampErr 0.1000 CNVRico off MaxIter 125 SCFMode Direct Integral package SHARK and LIBINT hybrid scheme DirectResetFreq 20 Thresh 1.000e-09 Eh TCut 1.000e-10 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-05 Eh 1-El. energy change 1.000e-02 Eh TolErr 5.000e-04 Smallest eigenvalue 3.338e-02 Time for diagonalization 0.004 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.006 sec Total time needed 0.011 sec 0 1 pbeh-3c DEFGRID2 loosescf smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 cpcm smd true smdsolvent "WATER" 95.9964 AuxInfo=1/0/N:1;15;13;17;7;9/rA:18nOHHHHHOHOHHHOHOHOH/rB:s1;s1;;;;;s7;;s9;s7;s9;s5;s13;s4;s15;s6;s17;/rC:-1.2345,-1.1862,.663;-1.952,-1.7394,.9869;-1.4553,-.2625,.9351;-1.2494,2.5642,-1.6144;-.6392,-.7724,-1.1544;.3753,-1.4775,1.3047;-1.6538,1.4014,1.263;-.9975,1.5794,1.9439;2.3724,-.4635,-.7109;2.0562,-.8636,.1299;-1.2608,1.7683,.4369;2.4655,.4729,-.5099;-.1272,-.3651,-1.8714;.7988,-.4381,-1.5546;-.535,2.2109,-1.0753;-.3786,1.3051,-1.4298;1.3187,-1.5665,1.5601;1.4992,-2.5094,1.4976; 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 1310 GEPOL Volume 706.9361 GEPOL Surface-area 580.9821 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.2s -457.71760898 293.84213612 -751.55974510 -1215.94299908 464.38325398 -0.05421179 -912.58981455 454.87220556 2.00625539 29.999994044564 29.999994044564 59.999988089129 -30.069273176057 -2.678372459577 -32.747645635635 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -530.2527 -530.0828 -530.0544 -530.0363 -530.0004 -529.8621 -30.4872 -30.1929 -30.1060 -29.8299 -29.7542 -29.4579 -16.2041 -15.9239 -15.8086 -15.7984 -15.7242 -15.5716 -13.2513 -12.7017 -12.3655 -12.2975 -11.9596 -11.5172 -10.1676 -10.0245 -9.9605 -9.9559 -9.8927 -9.7671 3.1138 4.4451 4.5677 5.1692 5.4125 6.4962 8.0708 8.2566 8.6599 9.1214 9.5227 9.8568 22.4300 22.9221 23.5785 23.7128 24.0976 24.7247 25.0334 25.3611 25.7541 25.9181 26.5671 27.2891 27.6761 27.7908 28.2922 29.0202 29.2448 29.7265 31.1601 31.4586 31.6429 32.1363 32.7975 32.9457 33.5967 34.1828 35.0185 35.6602 38.2080 39.3543 45.7680 48.1064 48.1821 48.2454 48.3375 48.3942 48.5735 48.6122 48.7062 48.7418 48.7922 48.8550 49.1298 49.1950 49.2766 49.4173 49.5631 50.3534 51.5756 53.1440 53.4726 53.8737 54.4732 54.8251 68.1939 68.5821 68.8112 68.8389 69.7081 70.1672 73.9914 74.2869 74.5182 74.8192 74.8881 75.3051 686.0751 690.8521 692.0969 694.7496 694.9335 696.1775 -0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 O H H H H H O H O H H H O H O H O H -0.902618 0.468066 0.467983 0.458864 0.447974 0.461600 -0.914346 0.459738 -0.915979 0.455987 0.459669 0.456381 -0.937068 0.450465 -0.916532 0.454927 -0.914261 0.459150 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 O H H H H H O H O H H H O H O H O H 8.9026 0.5319 0.5320 0.5411 0.5520 0.5384 8.9143 0.5403 8.9160 0.5440 0.5403 0.5436 8.9371 0.5495 8.9165 0.5451 8.9143 0.5408 8.0000 1.0000 1.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 8.0000 1.0000 -0.9026 0.4681 0.4680 0.4589 0.4480 0.4616 -0.9143 0.4597 -0.9160 0.4560 0.4597 0.4564 -0.9371 0.4505 -0.9165 0.4549 -0.9143 0.4592 1.6765 0.7664 0.8056 0.7737 0.8172 0.8117 1.6289 0.7728 1.6218 0.8197 0.8158 0.7762 1.6053 0.8237 1.6227 0.8223 1.6265 0.7733 1.6765 0.7664 0.8056 0.7737 0.8172 0.8117 1.6289 0.7728 1.6218 0.8197 0.8158 0.7762 1.6053 0.8237 1.6227 0.8223 1.6265 0.7733 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.7639 0.6328 0.1435 0.1703 0.7752 0.7170 0.6659 0.7741 0.6534 0.6626 0.7766 0.1514 0.1567 0.1628 0.6748 0.1678 0.6530 0.7751 0 1 0 2 0 5 2 6 3 14 4 12 5 16 6 7 6 10 8 9 8 11 8 13 9 16 10 14 12 13 12 15 14 15 16 17 -0.005770665 -457.675889549120 -0.84817 -0.09511 -0.94328 -0.36215 -0.03806 -0.40020 1.09455 0.16945 1.26400 1.62715 4.13590