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:1.393,-.696,.316;.4997,-.0334,1.3619;2.2042,-1.0483,.6899;-.0325,1.7407,-.805;.4305,-1.7768,-.1144;1.598,.4071,-.7138;-2.3307,-.5271,-.6411;-1.6273,-1.2015,-.5824;-.1699,.4385,1.9711;-.9616,-.104,1.9052;-1.8574,.3192,-.6171;2.139,1.8562,-.9528;-.2964,-2.4342,-.406;-.5639,-2.8746,.4057;-.8492,1.9517,-.3086;-.6592,1.5745,.5726;1.6123,1.1776,-1.3825; Method DFT(GTOs) Exchange PBE PBE kappa parameter XKappa 1.024500 XMuePBE 0.123457 Correlation PBE PBE beta parameter CBetaPBE 0.030000 LDAOpt PW91-LDA PostSCFGGA off Hybrid DFT is turned on ScalHFX 0.420000 ScalDFX 0.580000 ScalDFC 1.000000 ScalLDAC 1.000000 Perturbative correction 0.000000 Density functional embedding theory OFF RI-approximation to the Coulomb term is turned on functions 415 RIJ-ON(X) (HFX calculated with O(N)) on functions 415 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge -1 Mult 1 NEL 60 Dim 112 ENuc 292.0862701937 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 2.798e-02 Time for diagonalization 0.004 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.007 sec Total time needed 0.011 sec -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:1.393,-.696,.316;.4997,-.0334,1.3619;2.2042,-1.0483,.6899;-.0325,1.7407,-.805;.4305,-1.7768,-.1144;1.598,.4071,-.7138;-2.3307,-.5271,-.6411;-1.6273,-1.2015,-.5824;-.1699,.4385,1.9711;-.9616,-.104,1.9052;-1.8574,.3192,-.6171;2.139,1.8562,-.9528;-.2964,-2.4342,-.406;-.5639,-2.8746,.4057;-.8492,1.9517,-.3086;-.6592,1.5745,.5726;1.6123,1.1776,-1.3825; 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 1240 GEPOL Volume 685.2503 GEPOL Surface-area 561.2615 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.1s -457.22896956 292.08627019 -749.31523975 -1223.66207993 474.34684018 -0.13031769 -911.69780132 454.46883177 2.00607333 29.999956550496 29.999956550496 59.999913100991 -30.030146365496 -2.684098816349 -32.714245181845 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 -529.4775 -529.3394 -529.3296 -529.2999 -529.1373 -528.3750 -29.7121 -29.3301 -29.1871 -29.1603 -28.8914 -27.2663 -15.3506 -15.2579 -15.2098 -15.1434 -15.0448 -12.6849 -12.1737 -12.0144 -11.9242 -11.5220 -10.9200 -9.5343 -9.3866 -9.3476 -9.3234 -9.2458 -8.3742 -8.2647 3.4399 4.8319 5.4237 5.8415 6.4441 7.5525 9.0599 9.0924 9.8101 10.8115 11.1103 22.8211 23.1125 23.4746 23.9341 24.6997 24.8420 25.4324 26.0862 26.1450 26.4541 27.3128 27.4897 27.8631 28.0383 29.0258 29.1858 29.5821 31.1374 31.5955 32.2530 33.0260 33.5549 33.5808 33.7357 35.3818 35.7220 36.3240 39.2427 40.0425 47.7464 48.3664 48.7995 48.9206 49.0744 49.2053 49.2823 49.4194 49.4981 49.6211 49.7146 50.0941 50.1985 50.3295 50.4982 50.5508 50.8611 51.0599 51.3651 52.3165 53.1200 53.8493 55.1723 55.8288 56.3080 69.2209 69.9208 69.9578 70.2314 70.4857 71.8511 74.7852 75.2078 77.7141 78.5179 79.2424 687.0689 690.6930 694.7190 695.4515 695.8982 698.8205 -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 -0.975067 0.443077 0.412696 0.434000 0.446732 0.445733 -0.989817 0.428188 -0.951853 0.432313 0.420947 0.438904 -0.951300 0.438035 -0.954542 0.431317 -0.949365 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 8.9751 0.5569 0.5873 0.5660 0.5533 0.5543 8.9898 0.5718 8.9519 0.5677 0.5791 0.5611 8.9513 0.5620 8.9545 0.5687 8.9494 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 -0.9751 0.4431 0.4127 0.4340 0.4467 0.4457 -0.9898 0.4282 -0.9519 0.4323 0.4209 0.4389 -0.9513 0.4380 -0.9545 0.4313 -0.9494 1.6012 0.8372 0.8083 0.8428 0.8316 0.8330 1.4706 0.8502 1.5590 0.8030 0.8525 0.7910 1.5618 0.7914 1.5650 0.8428 1.5652 1.6012 0.8372 0.8083 0.8428 0.8316 0.8330 1.4706 0.8502 1.5590 0.8030 0.8525 0.7910 1.5618 0.7914 1.5650 0.8428 1.5652 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.2472 0.7980 0.2491 0.2446 0.5843 0.6911 0.1543 0.5779 0.5843 0.6987 0.7235 0.1542 0.7872 0.1468 0.1297 0.7900 0.7907 0.6964 0 1 0 2 0 4 0 5 1 8 3 14 3 16 4 12 5 16 6 7 6 10 7 12 8 9 8 15 10 14 11 16 12 13 14 15 -0.005976883 -457.186970280036 1.96976 -0.21673 1.75303 -0.82086 0.20767 -0.61319 1.66079 -0.10649 1.55430 2.42177 6.15564 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:1.3949,-.6947,.3166;.5,-.0344,1.3632;2.207,-1.0463,.6892;-.0313,1.7428,-.8015;.4323,-1.7758,-.1134;1.5963,.4069,-.7135;-2.33,-.5267,-.6594;-1.6302,-1.2032,-.5733;-.1711,.4353,1.972;-.9626,-.1071,1.902;-1.8559,.3188,-.6094;2.1422,1.8541,-.9595;-.2937,-2.4339,-.4057;-.5677,-2.8673,.4075;-.8493,1.9522,-.3062;-.6615,1.5731,.5744;1.6095,1.1757,-1.3842; Method DFT(GTOs) Exchange PBE PBE kappa parameter XKappa 1.024500 XMuePBE 0.123457 Correlation PBE PBE beta parameter CBetaPBE 0.030000 LDAOpt PW91-LDA PostSCFGGA off Hybrid DFT is turned on ScalHFX 0.420000 ScalDFX 0.580000 ScalDFC 1.000000 ScalLDAC 1.000000 Perturbative correction 0.000000 Density functional embedding theory OFF RI-approximation to the Coulomb term is turned on functions 415 RIJ-ON(X) (HFX calculated with O(N)) on functions 415 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge -1 Mult 1 NEL 60 Dim 112 ENuc 292.0328571877 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 2.797e-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 0.005 sec Total time needed 0.009 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:1.3949,-.6947,.3166;.5,-.0344,1.3632;2.207,-1.0463,.6892;-.0313,1.7428,-.8015;.4323,-1.7758,-.1134;1.5963,.4069,-.7135;-2.33,-.5267,-.6594;-1.6302,-1.2032,-.5733;-.1711,.4353,1.972;-.9626,-.1071,1.902;-1.8559,.3188,-.6094;2.1422,1.8541,-.9595;-.2937,-2.4339,-.4057;-.5677,-2.8673,.4075;-.8493,1.9522,-.3062;-.6615,1.5731,.5744;1.6095,1.1757,-1.3842; Epsilon 78.3550 Refrac 1.3328 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM O H 1.5200 1.2000 Solvent: WATER Soln 1.3328 Soln25 1.3323 Sola 0.0000 Solb 0.0000 Solg 0.0000 Solc 0.0000 Solh 0.0000 Calculating surface done! ( 0.0s) GEPOL surface points 1236 GEPOL Volume 685.2195 GEPOL Surface-area 561.1139 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.1s -457.22894807 292.03285719 -749.26180526 -1223.54550396 474.28369870 -0.13080894 -911.69542784 454.46647977 2.00607849 29.999955026688 29.999955026688 59.999910053376 -30.029796102299 -2.684052460039 -32.713848562339 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 -529.4793 -529.3405 -529.3313 -529.3025 -529.1429 -528.3748 -29.7116 -29.3292 -29.1830 -29.1606 -28.8890 -27.2667 -15.3504 -15.2593 -15.2063 -15.1435 -15.0374 -12.6873 -12.1718 -12.0110 -11.9251 -11.5263 -10.9197 -9.5307 -9.3777 -9.3480 -9.3249 -9.2582 -8.3750 -8.2649 3.4299 4.8211 5.4221 5.8411 6.4610 7.5472 9.0641 9.0942 9.8064 10.8129 11.1137 22.8116 23.1159 23.4700 23.9449 24.6825 24.8505 25.4674 26.0810 26.1404 26.4465 27.3221 27.4765 27.8584 28.0273 29.0267 29.1841 29.5890 31.1169 31.5776 32.2391 33.0164 33.5486 33.5845 33.7370 35.3690 35.7261 36.3243 39.2728 40.0882 47.7475 48.3697 48.7984 48.9156 49.0753 49.2063 49.3033 49.4190 49.5023 49.6301 49.7037 50.0984 50.2021 50.3288 50.4877 50.5537 50.8607 51.0577 51.3818 52.3194 53.1080 53.8602 55.2011 55.8338 56.3107 69.2378 69.9057 69.9822 70.1919 70.4643 71.8517 74.7352 75.2223 77.7388 78.5170 79.2686 687.0686 690.6923 694.7333 695.4596 695.9188 698.8248 -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 -0.975107 0.443098 0.412717 0.434028 0.446697 0.445826 -0.990067 0.427938 -0.951763 0.432639 0.420765 0.438910 -0.951257 0.438087 -0.954495 0.431479 -0.949494 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 8.9751 0.5569 0.5873 0.5660 0.5533 0.5542 8.9901 0.5721 8.9518 0.5674 0.5792 0.5611 8.9513 0.5619 8.9545 0.5685 8.9495 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 -0.9751 0.4431 0.4127 0.4340 0.4467 0.4458 -0.9901 0.4279 -0.9518 0.4326 0.4208 0.4389 -0.9513 0.4381 -0.9545 0.4315 -0.9495 1.6011 0.8372 0.8083 0.8429 0.8317 0.8329 1.4698 0.8504 1.5592 0.8025 0.8528 0.7910 1.5620 0.7913 1.5651 0.8426 1.5650 1.6011 0.8372 0.8083 0.8429 0.8317 0.8329 1.4698 0.8504 1.5592 0.8025 0.8528 0.7910 1.5620 0.7913 1.5651 0.8426 1.5650 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.2470 0.7980 0.2490 0.2448 0.5846 0.6908 0.1546 0.5781 0.5838 0.6988 0.7232 0.1542 0.7872 0.1466 0.1301 0.7901 0.7906 0.6963 0 1 0 2 0 4 0 5 1 8 3 14 3 16 4 12 5 16 6 7 6 10 7 12 8 9 8 15 10 14 11 16 12 13 14 15 -0.005977165 -457.186972395729 1.96706 -0.21584 1.75122 -0.81481 0.20771 -0.60710 1.69850 -0.10476 1.59375 2.44446 6.21333 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:1.3949,-.6947,.3166;.5,-.0344,1.3632;2.207,-1.0463,.6892;-.0313,1.7428,-.8015;.4323,-1.7758,-.1134;1.5963,.4069,-.7135;-2.33,-.5267,-.6594;-1.6302,-1.2032,-.5733;-.1711,.4353,1.972;-.9626,-.1071,1.902;-1.8559,.3188,-.6094;2.1422,1.8541,-.9595;-.2937,-2.4339,-.4057;-.5677,-2.8673,.4075;-.8493,1.9522,-.3062;-.6615,1.5731,.5744;1.6095,1.1757,-1.3842; Method DFT(GTOs) Exchange PBE PBE kappa parameter XKappa 1.024500 XMuePBE 0.123457 Correlation PBE PBE beta parameter CBetaPBE 0.030000 LDAOpt PW91-LDA PostSCFGGA off Hybrid DFT is turned on ScalHFX 0.420000 ScalDFX 0.580000 ScalDFC 1.000000 ScalLDAC 1.000000 Perturbative correction 0.000000 Density functional embedding theory OFF RI-approximation to the Coulomb term is turned on functions 415 RIJ-ON(X) (HFX calculated with O(N)) on functions 415 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge -1 Mult 1 NEL 60 Dim 112 ENuc 292.0328571877 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 2.797e-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:1.3949,-.6947,.3166;.5,-.0344,1.3632;2.207,-1.0463,.6892;-.0313,1.7428,-.8015;.4323,-1.7758,-.1134;1.5963,.4069,-.7135;-2.33,-.5267,-.6594;-1.6302,-1.2032,-.5733;-.1711,.4353,1.972;-.9626,-.1071,1.902;-1.8559,.3188,-.6094;2.1422,1.8541,-.9595;-.2937,-2.4339,-.4057;-.5677,-2.8673,.4075;-.8493,1.9522,-.3062;-.6615,1.5731,.5744;1.6095,1.1757,-1.3842; Epsilon 78.3550 Refrac 1.3328 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM O H 1.5200 1.2000 Solvent: WATER Soln 1.3328 Soln25 1.3323 Sola 0.0000 Solb 0.0000 Solg 0.0000 Solc 0.0000 Solh 0.0000 Calculating surface done! ( 0.0s) GEPOL surface points 1236 GEPOL Volume 685.2195 GEPOL Surface-area 561.1139 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.1s -457.22891538 292.03285719 -749.26177257 -1223.54378895 474.28201639 -0.13080640 -911.69329623 454.46438085 2.00608306 29.999955027204 29.999955027204 59.999910054408 -30.029735621685 -2.684050292569 -32.713785914254 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 -529.4803 -529.3336 -529.3314 -529.3013 -529.1297 -528.3756 -29.7111 -29.3280 -29.1813 -29.1598 -28.8868 -27.2669 -15.3496 -15.2586 -15.2054 -15.1434 -15.0352 -12.6872 -12.1716 -12.0101 -11.9233 -11.5243 -10.9190 -9.5306 -9.3757 -9.3463 -9.3243 -9.2552 -8.3753 -8.2648 3.4302 4.8216 5.4222 5.8413 6.4617 7.5477 9.0643 9.0947 9.8074 10.8130 11.1141 22.8119 23.1161 23.4702 23.9455 24.6832 24.8510 25.4685 26.0814 26.1415 26.4473 27.3243 27.4777 27.8596 28.0289 29.0272 29.1848 29.5892 31.1177 31.5787 32.2396 33.0167 33.5491 33.5853 33.7376 35.3692 35.7263 36.3245 39.2734 40.0895 47.7479 48.3705 48.7994 48.9162 49.0760 49.2078 49.3042 49.4189 49.5037 49.6327 49.7046 50.0983 50.2034 50.3294 50.4894 50.5553 50.8606 51.0576 51.3823 52.3197 53.1083 53.8605 55.2033 55.8346 56.3108 69.2379 69.9057 69.9843 70.1930 70.4653 71.8514 74.7359 75.2242 77.7394 78.5170 79.2691 687.0697 690.6972 694.7361 695.4629 695.9226 698.8253 -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 -0.975130 0.443103 0.412724 0.434023 0.446696 0.445803 -0.989917 0.427869 -0.951764 0.432636 0.420698 0.438867 -0.951248 0.438080 -0.954519 0.431485 -0.949405 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 8.9751 0.5569 0.5873 0.5660 0.5533 0.5542 8.9899 0.5721 8.9518 0.5674 0.5793 0.5611 8.9512 0.5619 8.9545 0.5685 8.9494 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 -0.9751 0.4431 0.4127 0.4340 0.4467 0.4458 -0.9899 0.4279 -0.9518 0.4326 0.4207 0.4389 -0.9512 0.4381 -0.9545 0.4315 -0.9494 1.6010 0.8372 0.8083 0.8429 0.8318 0.8329 1.4699 0.8504 1.5592 0.8025 0.8529 0.7910 1.5620 0.7913 1.5651 0.8426 1.5651 1.6010 0.8372 0.8083 0.8429 0.8318 0.8329 1.4699 0.8504 1.5592 0.8025 0.8529 0.7910 1.5620 0.7913 1.5651 0.8426 1.5651 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.2470 0.7980 0.2490 0.2448 0.5846 0.6908 0.1546 0.5781 0.5839 0.6989 0.7233 0.1542 0.7872 0.1466 0.1301 0.7901 0.7906 0.6963 0 1 0 2 0 4 0 5 1 8 3 14 3 16 4 12 5 16 6 7 6 10 7 12 8 9 8 15 10 14 11 16 12 13 14 15 -0.005977165 -457.186939700444 1.96706 -0.21594 1.75112 -0.81481 0.20762 -0.60719 1.69850 -0.10510 1.59341 2.44419 6.21263