Orca 5.0.3 RELEASE 1 2 3 4 4s 8s4p1d 8s4p1d 8s4p1d 2s 4s2p1d 4s2p1d 4s2p1d 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 H O H O H H H O H O H H O H H B F F F 1 2 1 2 1 1 1 2 1 2 1 1 2 1 1 3 4 4 4 147.8032096 AuxInfo=1/0/N:16,17,18,19,8;2;4;10;13/E:(2,3,4);;;;/CRV:1.4,5.3;;;;/rA:19nHOHOHHHO3HOHHOHHB4FFF/rB:;s2;;s4;s2;s4;s1;s8;;s10;s10;;s13;s13;s8;s16;s16;s16;/rC:-.2391,1.4443,-1.3615;1.9655,1.3646,.6957;2.7896,.896,.5444;-.2145,-1.6446,2.4635;-1.1278,-1.3957,2.2968;1.6696,1.1283,1.6193;.1166,-1.8637,1.583;.3553,.6979,-1.0828;1.0025,.9813,-.3218;-1.5822,2.316,-1.8419;-1.8597,1.8758,-2.6511;-2.239,2.0637,-1.1854;1.1111,.6102,3.0416;1.7153,.4538,3.7685;.6091,-.2276,2.9057;-.4469,-.6019,-.9125;-.9053,-.9564,-2.1516;.4353,-1.5299,-.3714;-1.5075,-.3514,-.0445; 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 551 RIJ-ON(X) (HFX calculated with O(N)) on functions 551 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 82 Dim 155 ENuc 556.5370059555 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) 3.330e-04 Converg. threshold II (energy diff.) 1.000e-06 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-10 Eh TCut 1.000e-11 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-06 Eh 1-El. energy change 1.000e-03 Eh TolErr 1.000e-06 Smallest eigenvalue 2.056e-02 Time for diagonalization 0.007 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.213 sec Total time needed 0.220 sec 0 1 pbeh-3c DEFGRID2 scfconv6 smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 147.8032096 AuxInfo=1/0/N:16,17,18,19,8;2;4;10;13/E:(2,3,4);;;;/CRV:1.4,5.3;;;;/rA:19nHOHOHHHO3HOHHOHHB4FFF/rB:;s2;;s4;s2;s4;s1;s8;;s10;s10;;s13;s13;s8;s16;s16;s16;/rC:-.2391,1.4443,-1.3615;1.9655,1.3646,.6957;2.7896,.896,.5444;-.2145,-1.6446,2.4635;-1.1278,-1.3957,2.2968;1.6696,1.1283,1.6193;.1166,-1.8637,1.583;.3553,.6979,-1.0828;1.0025,.9813,-.3218;-1.5822,2.316,-1.8419;-1.8597,1.8758,-2.6511;-2.239,2.0637,-1.1854;1.1111,.6102,3.0416;1.7153,.4538,3.7685;.6091,-.2276,2.9057;-.4469,-.6019,-.9125;-.9053,-.9564,-2.1516;.4353,-1.5299,-.3714;-1.5075,-.3514,-.0445; -705.39863733 556.53700596 -1261.93564329 -2087.36980729 825.43416400 -1406.60073387 701.20209654 2.00598478 40.999989270506 40.999989270506 81.999978541012 -44.221252524920 -3.736960104024 -47.958212628944 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 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0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -681.6682 -681.4939 -681.2418 -531.5864 -531.4879 -530.9444 -530.7234 -530.5381 -192.1767 -35.5516 -34.3326 -34.1296 -31.8984 -31.4431 -30.9849 -30.7362 -30.2845 -17.9375 -17.5870 -17.2808 -16.9618 -16.5320 -16.4128 -15.8630 -15.1275 -14.9512 -13.8376 -13.4454 -13.1709 -12.9256 -12.6230 -12.3036 -12.1381 -11.9637 -11.7147 -11.4057 -11.3265 -11.0881 -10.7489 -10.4771 -10.3626 2.5412 2.9173 3.7920 4.2863 4.9013 5.7951 6.4405 7.2562 7.6477 8.2832 8.6511 8.9990 9.5437 10.4592 10.9637 13.2123 14.2364 15.1885 21.8917 22.2247 22.5767 22.7517 23.3080 23.5271 24.7367 25.1727 25.3369 25.7664 26.4618 26.7181 27.4021 27.9261 28.4310 29.5203 29.9870 30.4735 30.5622 30.9505 31.0938 31.7087 31.8939 32.4209 32.7479 33.0250 33.4522 33.6854 34.0909 34.3076 34.5861 34.8951 35.4275 35.8374 36.5382 36.8735 37.4592 37.6347 38.2511 40.2489 40.9303 41.4179 45.1987 45.6443 45.9021 46.9243 47.0222 47.3032 47.4579 47.6991 47.7916 47.9540 48.1911 48.2781 48.4695 48.6455 48.7652 49.0380 49.0853 49.3578 49.6224 51.8126 52.0493 52.4821 53.3073 53.6543 55.7328 57.0649 59.0698 64.0670 65.9591 66.8689 67.5591 68.7665 69.0294 69.3661 69.8109 71.9167 72.7660 73.5015 74.5824 76.4226 79.3830 81.6057 88.5246 89.0112 89.5528 270.1797 687.2640 688.3594 692.0714 695.1223 697.4378 890.7148 891.8523 899.9560 0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 H O H O H H H O H O H H O H H B F F F 0.504159 -0.874366 0.435233 -0.847037 0.442493 0.479353 0.464241 -0.805072 0.521961 -0.811726 0.450986 0.451199 -0.876234 0.426508 0.462442 0.721027 -0.355441 -0.389691 -0.400034 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 H O H O H H H O H O H H O H H B F F F 0.4958 8.8744 0.5648 8.8470 0.5575 0.5206 0.5358 8.8051 0.4780 8.8117 0.5490 0.5488 8.8762 0.5735 0.5376 4.2790 9.3554 9.3897 9.4000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 5.0000 9.0000 9.0000 9.0000 0.5042 -0.8744 0.4352 -0.8470 0.4425 0.4794 0.4642 -0.8051 0.5220 -0.8117 0.4510 0.4512 -0.8762 0.4265 0.4624 0.7210 -0.3554 -0.3897 -0.4000 0.7637 1.6837 0.7923 1.7086 0.7918 0.7966 0.7923 1.8337 0.7483 1.7452 0.7796 0.7820 1.6592 0.7995 0.8105 3.6397 1.0585 1.0233 1.0033 0.7637 1.6837 0.7923 1.7086 0.7918 0.7966 0.7923 1.8337 0.7483 1.7452 0.7796 0.7820 1.6592 0.7995 0.8105 3.6397 1.0585 1.0233 1.0033 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.6048 0.1563 0.7892 0.6090 0.2409 0.7796 0.7222 0.1648 0.1845 0.5003 0.6782 0.7763 0.7726 0.7981 0.6450 1.0230 0.9134 0.9421 0 7 0 9 1 2 1 5 1 8 3 4 3 6 3 14 5 12 7 8 7 15 9 10 9 11 12 13 12 14 15 16 15 17 15 18 -0.006599895 -705.340491385153 4.99765 -4.71829 0.27936 8.21564 -7.42519 0.79045 9.83167 -9.14594 0.68573 1.08309 2.75300 Orca 5.0.3 RELEASE 1 2 3 4 4s 8s4p1d 8s4p1d 8s4p1d 2s 4s2p1d 4s2p1d 4s2p1d 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 H O H O H H H O H O H H O H H B F F F 1 2 1 2 1 1 1 2 1 2 1 1 2 1 1 3 4 4 4 147.8032096 AuxInfo=1/0/N:16,17,18,19,8;2;4;10;13/E:(2,3,4);;;;/CRV:1.4,5.3;;;;/rA:19nHOHOHHHO3HOHHOHHB4FFF/rB:;s2;;s4;s2;s4;s1;s8;;s10;s10;;s13;s13;s8;s16;s16;s16;/rC:-.2388,1.444,-1.362;1.9649,1.3648,.6959;2.79,.898,.5445;-.2148,-1.6447,2.4636;-1.1277,-1.395,2.2963;1.6696,1.1277,1.6194;.1167,-1.8641,1.5834;.3554,.6976,-1.083;1.0023,.9811,-.3218;-1.5819,2.3158,-1.8422;-1.8603,1.8757,-2.651;-2.2386,2.0644,-1.1852;1.1111,.61,3.042;1.7161,.4527,3.7681;.6086,-.2274,2.9059;-.4469,-.6021,-.9125;-.9053,-.9567,-2.1516;.4351,-1.53,-.3712;-1.5075,-.3511,-.0446; 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 551 RIJ-ON(X) (HFX calculated with O(N)) on functions 551 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 82 Dim 155 ENuc 556.5339758490 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) 3.330e-04 Converg. threshold II (energy diff.) 1.000e-06 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-10 Eh TCut 1.000e-11 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-06 Eh 1-El. energy change 1.000e-03 Eh TolErr 1.000e-06 Smallest eigenvalue 2.056e-02 Time for diagonalization 0.007 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 0.017 sec 0 1 pbeh-3c DEFGRID2 scfconv6 smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 147.8032096 AuxInfo=1/0/N:16,17,18,19,8;2;4;10;13/E:(2,3,4);;;;/CRV:1.4,5.3;;;;/rA:19nHOHOHHHO3HOHHOHHB4FFF/rB:;s2;;s4;s2;s4;s1;s8;;s10;s10;;s13;s13;s8;s16;s16;s16;/rC:-.2388,1.444,-1.362;1.9649,1.3648,.6959;2.79,.898,.5445;-.2148,-1.6447,2.4636;-1.1277,-1.395,2.2963;1.6696,1.1277,1.6194;.1167,-1.8641,1.5834;.3554,.6976,-1.083;1.0023,.9811,-.3218;-1.5819,2.3158,-1.8422;-1.8603,1.8757,-2.651;-2.2386,2.0644,-1.1852;1.1111,.61,3.042;1.7161,.4527,3.7681;.6086,-.2274,2.9059;-.4469,-.6021,-.9125;-.9053,-.9567,-2.1516;.4351,-1.53,-.3712;-1.5075,-.3511,-.0446; -705.39863718 556.53397585 -1261.93261303 -2087.36457052 825.43195749 -1406.60075510 701.20211792 2.00598475 40.999989427758 40.999989427758 81.999978855517 -44.221248037642 -3.736959345336 -47.958207382978 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 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0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -681.6669 -681.4939 -681.2413 -531.5867 -531.4864 -530.9437 -530.7237 -530.5396 -192.1761 -35.5511 -34.3321 -34.1293 -31.8978 -31.4429 -30.9849 -30.7360 -30.2848 -17.9368 -17.5861 -17.2810 -16.9620 -16.5320 -16.4128 -15.8624 -15.1271 -14.9507 -13.8376 -13.4452 -13.1707 -12.9252 -12.6224 -12.3032 -12.1379 -11.9632 -11.7145 -11.4053 -11.3261 -11.0875 -10.7488 -10.4775 -10.3627 2.5412 2.9171 3.7916 4.2867 4.9012 5.7949 6.4410 7.2559 7.6485 8.2838 8.6511 8.9986 9.5442 10.4603 10.9642 13.2127 14.2368 15.1888 21.8945 22.2245 22.5765 22.7511 23.3084 23.5266 24.7384 25.1731 25.3366 25.7662 26.4623 26.7186 27.4028 27.9266 28.4288 29.5207 29.9872 30.4731 30.5623 30.9493 31.0939 31.7076 31.8939 32.4209 32.7479 33.0250 33.4515 33.6854 34.0915 34.3084 34.5874 34.8956 35.4280 35.8384 36.5368 36.8737 37.4593 37.6354 38.2529 40.2500 40.9313 41.4186 45.1995 45.6445 45.9020 46.9250 47.0222 47.3035 47.4579 47.6998 47.7914 47.9546 48.1908 48.2774 48.4689 48.6463 48.7658 49.0380 49.0857 49.3580 49.6200 51.8133 52.0499 52.4831 53.3076 53.6548 55.7333 57.0661 59.0703 64.0673 65.9566 66.8706 67.5602 68.7710 69.0295 69.3642 69.8115 71.9171 72.7659 73.5025 74.5828 76.4211 79.3852 81.6069 88.5256 89.0118 89.5537 270.1807 687.2626 688.3584 692.0715 695.1237 697.4398 890.7152 891.8532 899.9573 -0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 H O H O H H H O H O H H O H H B F F F 0.504173 -0.874389 0.435222 -0.847028 0.442504 0.479343 0.464221 -0.805062 0.521978 -0.811734 0.450999 0.451191 -0.876201 0.426508 0.462425 0.721018 -0.355439 -0.389689 -0.400038 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 H O H O H H H O H O H H O H H B F F F 0.4958 8.8744 0.5648 8.8470 0.5575 0.5207 0.5358 8.8051 0.4780 8.8117 0.5490 0.5488 8.8762 0.5735 0.5376 4.2790 9.3554 9.3897 9.4000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 5.0000 9.0000 9.0000 9.0000 0.5042 -0.8744 0.4352 -0.8470 0.4425 0.4793 0.4642 -0.8051 0.5220 -0.8117 0.4510 0.4512 -0.8762 0.4265 0.4624 0.7210 -0.3554 -0.3897 -0.4000 0.7637 1.6837 0.7923 1.7086 0.7918 0.7967 0.7924 1.8337 0.7483 1.7452 0.7796 0.7820 1.6592 0.7995 0.8106 3.6397 1.0585 1.0233 1.0033 0.7637 1.6837 0.7923 1.7086 0.7918 0.7967 0.7924 1.8337 0.7483 1.7452 0.7796 0.7820 1.6592 0.7995 0.8106 3.6397 1.0585 1.0233 1.0033 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.6048 0.1563 0.7893 0.6090 0.2409 0.7796 0.7223 0.1648 0.1846 0.5003 0.6782 0.7763 0.7726 0.7981 0.6451 1.0230 0.9134 0.9421 0 7 0 9 1 2 1 5 1 8 3 4 3 6 3 14 5 12 7 8 7 15 9 10 9 11 12 13 12 14 15 16 15 17 15 18 -0.006599695 -705.340492354902 4.99871 -4.71823 0.28048 8.21722 -7.42539 0.79183 9.83074 -9.14612 0.68462 1.08368 2.75451 Orca 5.0.3 RELEASE 1 2 3 4 4s 8s4p1d 8s4p1d 8s4p1d 2s 4s2p1d 4s2p1d 4s2p1d 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 H O H O H H H O H O H H O H H B F F F 1 2 1 2 1 1 1 2 1 2 1 1 2 1 1 3 4 4 4 147.8032096 AuxInfo=1/0/N:16,17,18,19,8;2;4;10;13/E:(2,3,4);;;;/CRV:1.4,5.3;;;;/rA:19nHOHOHHHO3HOHHOHHB4FFF/rB:;s2;;s4;s2;s4;s1;s8;;s10;s10;;s13;s13;s8;s16;s16;s16;/rC:-.2388,1.444,-1.362;1.9649,1.3648,.6959;2.79,.898,.5445;-.2148,-1.6447,2.4636;-1.1277,-1.395,2.2963;1.6696,1.1277,1.6194;.1167,-1.8641,1.5834;.3554,.6976,-1.083;1.0023,.9811,-.3218;-1.5819,2.3158,-1.8422;-1.8603,1.8757,-2.651;-2.2386,2.0644,-1.1852;1.1111,.61,3.042;1.7161,.4527,3.7681;.6086,-.2274,2.9059;-.4469,-.6021,-.9125;-.9053,-.9567,-2.1516;.4351,-1.53,-.3712;-1.5075,-.3511,-.0446; 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 551 RIJ-ON(X) (HFX calculated with O(N)) on functions 551 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 82 Dim 155 ENuc 556.5339758490 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) 3.330e-04 Converg. threshold II (energy diff.) 1.000e-06 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-10 Eh TCut 1.000e-11 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-06 Eh 1-El. energy change 1.000e-03 Eh TolErr 1.000e-06 Smallest eigenvalue 2.056e-02 Time for diagonalization 0.006 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.016 sec Total time needed 0.023 sec 0 1 pbeh-3c DEFGRID2 scfconv6 smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 147.8032096 AuxInfo=1/0/N:16,17,18,19,8;2;4;10;13/E:(2,3,4);;;;/CRV:1.4,5.3;;;;/rA:19nHOHOHHHO3HOHHOHHB4FFF/rB:;s2;;s4;s2;s4;s1;s8;;s10;s10;;s13;s13;s8;s16;s16;s16;/rC:-.2388,1.444,-1.362;1.9649,1.3648,.6959;2.79,.898,.5445;-.2148,-1.6447,2.4636;-1.1277,-1.395,2.2963;1.6696,1.1277,1.6194;.1167,-1.8641,1.5834;.3554,.6976,-1.083;1.0023,.9811,-.3218;-1.5819,2.3158,-1.8422;-1.8603,1.8757,-2.651;-2.2386,2.0644,-1.1852;1.1111,.61,3.042;1.7161,.4527,3.7681;.6086,-.2274,2.9059;-.4469,-.6021,-.9125;-.9053,-.9567,-2.1516;.4351,-1.53,-.3712;-1.5075,-.3511,-.0446; -705.39863757 556.53397585 -1261.93261342 -2087.36452804 825.43191462 -1406.60075541 701.20211784 2.00598475 40.999989421356 40.999989421356 81.999978842712 -44.221248344085 -3.736959333004 -47.958207677089 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -681.6676 -681.4934 -681.2414 -531.5861 -531.4875 -530.9447 -530.7234 -530.5385 -192.1762 -35.5512 -34.3322 -34.1293 -31.8981 -31.4429 -30.9849 -30.7360 -30.2846 -17.9373 -17.5865 -17.2808 -16.9619 -16.5317 -16.4127 -15.8626 -15.1272 -14.9508 -13.8377 -13.4451 -13.1707 -12.9252 -12.6225 -12.3033 -12.1380 -11.9633 -11.7146 -11.4053 -11.3261 -11.0877 -10.7491 -10.4774 -10.3624 2.5412 2.9172 3.7917 4.2866 4.9012 5.7949 6.4408 7.2559 7.6483 8.2837 8.6510 8.9986 9.5441 10.4600 10.9639 13.2126 14.2366 15.1887 21.8943 22.2245 22.5764 22.7511 23.3085 23.5265 24.7385 25.1730 25.3366 25.7662 26.4624 26.7187 27.4028 27.9265 28.4288 29.5207 29.9871 30.4729 30.5624 30.9494 31.0939 31.7076 31.8939 32.4210 32.7478 33.0250 33.4515 33.6855 34.0914 34.3084 34.5872 34.8955 35.4280 35.8383 36.5368 36.8736 37.4593 37.6354 38.2529 40.2499 40.9311 41.4185 45.1994 45.6444 45.9019 46.9251 47.0222 47.3035 47.4579 47.6998 47.7913 47.9544 48.1909 48.2775 48.4691 48.6461 48.7654 49.0380 49.0857 49.3579 49.6201 51.8132 52.0499 52.4830 53.3075 53.6547 55.7332 57.0660 59.0700 64.0674 65.9567 66.8703 67.5601 68.7710 69.0294 69.3642 69.8113 71.9171 72.7660 73.5021 74.5830 76.4211 79.3847 81.6065 88.5256 89.0116 89.5535 270.1805 687.2629 688.3588 692.0712 695.1239 697.4389 890.7151 891.8531 899.9572 0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 H O H O H H H O H O H H O H H B F F F 0.504180 -0.874405 0.435225 -0.847020 0.442503 0.479330 0.464218 -0.805063 0.521984 -0.811735 0.450994 0.451192 -0.876181 0.426502 0.462421 0.721016 -0.355436 -0.389687 -0.400038 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 H O H O H H H O H O H H O H H B F F F 0.4958 8.8744 0.5648 8.8470 0.5575 0.5207 0.5358 8.8051 0.4780 8.8117 0.5490 0.5488 8.8762 0.5735 0.5376 4.2790 9.3554 9.3897 9.4000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 5.0000 9.0000 9.0000 9.0000 0.5042 -0.8744 0.4352 -0.8470 0.4425 0.4793 0.4642 -0.8051 0.5220 -0.8117 0.4510 0.4512 -0.8762 0.4265 0.4624 0.7210 -0.3554 -0.3897 -0.4000 0.7637 1.6836 0.7923 1.7086 0.7918 0.7967 0.7924 1.8337 0.7483 1.7452 0.7796 0.7820 1.6593 0.7995 0.8106 3.6397 1.0585 1.0233 1.0033 0.7637 1.6836 0.7923 1.7086 0.7918 0.7967 0.7924 1.8337 0.7483 1.7452 0.7796 0.7820 1.6593 0.7995 0.8106 3.6397 1.0585 1.0233 1.0033 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.6048 0.1563 0.7893 0.6089 0.2408 0.7796 0.7223 0.1649 0.1846 0.5003 0.6782 0.7763 0.7726 0.7981 0.6451 1.0230 0.9134 0.9421 0 7 0 9 1 2 1 5 1 8 3 4 3 6 3 14 5 12 7 8 7 15 9 10 9 11 12 13 12 14 15 16 15 17 15 18 -0.006599695 -705.340492741881 4.99871 -4.71829 0.28042 8.21722 -7.42546 0.79176 9.83074 -9.14609 0.68465 1.08364 2.75439