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:-.8425,1.2707,-.4836;2.1656,1.8867,-.0505;2.7442,2.0916,-.788;-3.0455,-.3506,1.1797;-2.3591,-.5266,1.83;2.6051,1.161,.4522;-2.8347,-.962,.4648;-.0027,.7645,-.763;.8422,1.2667,-.4919;-2.1612,1.8909,-.0306;-2.598,1.1644,.4737;-2.7442,2.097,-.7644;3.0539,-.3535,1.1586;2.8404,-.9685,.4479;2.3709,-.5265,1.8133;-.0066,-.7309,-.4383;1.1329,-1.2673,-.9981;.002,-.8949,.9506;-1.1594,-1.2568,-.9819; 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 565.6599405266 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 2.110e-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 0.008 sec Total time needed 0.015 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:-.8425,1.2707,-.4836;2.1656,1.8867,-.0505;2.7442,2.0916,-.788;-3.0455,-.3506,1.1797;-2.3591,-.5266,1.83;2.6051,1.161,.4522;-2.8347,-.962,.4648;-.0027,.7645,-.763;.8422,1.2667,-.4919;-2.1612,1.8909,-.0306;-2.598,1.1644,.4737;-2.7442,2.097,-.7644;3.0539,-.3535,1.1586;2.8404,-.9685,.4479;2.3709,-.5265,1.8133;-.0066,-.7309,-.4383;1.1329,-1.2673,-.9981;.002,-.8949,.9506;-1.1594,-1.2568,-.9819; -705.40477610 565.65994053 -1271.06471662 -2105.33447647 834.26975985 -1406.59135560 701.18657950 2.00601580 41.000002671967 41.000002671967 82.000005343935 -44.217043439167 -3.737012012925 -47.954055452092 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 -681.6791 -681.6178 -681.6098 -531.4857 -531.0427 -531.0391 -531.0313 -531.0144 -192.3151 -35.7022 -34.4203 -34.3575 -31.8313 -31.2629 -31.1141 -30.8106 -30.6553 -17.9090 -17.7366 -16.9623 -16.9054 -16.6861 -16.6564 -16.0184 -15.3168 -15.0867 -13.8082 -13.5512 -13.1571 -12.9325 -12.6742 -12.5620 -12.4801 -12.0908 -11.9048 -11.5417 -11.3530 -11.0102 -10.8531 -10.6682 -10.5933 2.6198 3.0512 3.8467 4.1070 5.3314 5.6269 6.3649 7.4941 7.7048 8.0408 8.3008 8.6055 9.6799 10.0656 10.8601 13.1364 14.4490 15.0788 21.7584 22.0545 22.2044 23.1824 23.3839 23.7263 24.7468 25.0117 25.7260 26.0954 26.5944 27.0041 27.0466 27.9682 28.0968 29.7329 29.8492 29.9824 30.3548 31.0226 31.0565 31.2841 31.7721 32.1585 32.4619 32.6232 33.7855 33.9851 34.2053 34.4193 34.5664 35.2187 35.7906 35.7970 36.5365 37.1287 37.9242 38.4766 39.3891 39.6791 40.6853 41.7799 45.0672 45.8290 46.0246 46.5439 46.8613 47.2543 47.5912 47.7008 47.8317 47.8469 47.9362 48.0596 48.1717 48.3375 48.4320 48.6263 48.7728 48.9563 49.2028 51.8807 51.8882 52.5890 52.8412 53.5920 57.4300 57.4437 59.1882 64.8474 64.9290 67.2031 67.6998 67.9633 68.0837 69.1728 69.6018 72.1740 72.1918 73.7574 73.8395 75.5631 79.0867 82.3486 88.4202 89.0241 89.3603 270.0418 687.2601 687.9768 692.1274 693.7808 697.6972 890.6951 892.3037 900.1824 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 0.511927 -0.861337 0.436510 -0.830699 0.445190 0.466004 0.456091 -0.811173 0.511888 -0.861338 0.465968 0.436488 -0.830132 0.455815 0.445467 0.718981 -0.374332 -0.406278 -0.375041 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 0.4881 8.8613 0.5635 8.8307 0.5548 0.5340 0.5439 8.8112 0.4881 8.8613 0.5340 0.5635 8.8301 0.5442 0.5545 4.2810 9.3743 9.4063 9.3750 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 0.5119 -0.8613 0.4365 -0.8307 0.4452 0.4660 0.4561 -0.8112 0.5119 -0.8613 0.4660 0.4365 -0.8301 0.4558 0.4455 0.7190 -0.3743 -0.4063 -0.3750 0.7618 1.6971 0.7911 1.7261 0.7905 0.8061 0.7903 1.8230 0.7620 1.6970 0.8063 0.7912 1.7265 0.7899 0.7902 3.6454 1.0381 0.9968 1.0376 0.7618 1.6971 0.7911 1.7261 0.7905 0.8061 0.7903 1.8230 0.7620 1.6970 0.8063 0.7912 1.7265 0.7899 0.7902 3.6454 1.0381 0.9968 1.0376 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.5359 0.2202 0.7897 0.6477 0.2201 0.7753 0.7491 0.1578 0.1574 0.5360 0.6982 0.6474 0.7897 0.7506 0.7750 0.9631 0.9229 0.9604 0 7 0 9 1 2 1 5 1 8 3 4 3 6 3 10 5 12 7 8 7 15 9 10 9 11 12 13 12 14 15 16 15 17 15 18 -0.006963140 -705.344852991632 0.06396 -0.04911 0.01485 9.66991 -8.90716 0.76275 3.98136 -3.99892 -0.01755 0.76310 1.93964 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:-.8428,1.2696,-.4888;2.1627,1.8871,-.0488;2.7438,2.0956,-.784;-3.0495,-.3511,1.1743;-2.3701,-.5294,1.8315;2.6031,1.1622,.4545;-2.8314,-.9607,.4603;-.0027,.7625,-.7668;.8428,1.2653,-.4976;-2.1583,1.8913,-.0296;-2.5951,1.1656,.4761;-2.744,2.0992,-.7613;3.0581,-.3537,1.1541;2.8395,-.9676,.4441;2.3811,-.5296,1.8143;-.0071,-.7309,-.4359;1.1311,-1.2715,-.9943;.0026,-.8882,.9541;-1.1606,-1.2596,-.9759; 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 565.6628699700 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 2.112e-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 0.007 sec Total time needed 0.014 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:-.8428,1.2696,-.4888;2.1627,1.8871,-.0488;2.7438,2.0956,-.784;-3.0495,-.3511,1.1743;-2.3701,-.5294,1.8315;2.6031,1.1622,.4545;-2.8314,-.9607,.4603;-.0027,.7625,-.7668;.8428,1.2653,-.4976;-2.1583,1.8913,-.0296;-2.5951,1.1656,.4761;-2.744,2.0992,-.7613;3.0581,-.3537,1.1541;2.8395,-.9676,.4441;2.3811,-.5296,1.8143;-.0071,-.7309,-.4359;1.1311,-1.2715,-.9943;.0026,-.8882,.9541;-1.1606,-1.2596,-.9759; -705.40482558 565.66286997 -1271.06769555 -2105.34878913 834.28109358 -1406.58735481 701.18252922 2.00602168 41.000002595635 41.000002595635 82.000005191269 -44.216601608734 -3.736994997730 -47.953596606463 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 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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 -681.6640 -681.6221 -681.6106 -531.4847 -531.0415 -531.0371 -531.0290 -531.0083 -192.3121 -35.6972 -34.4198 -34.3480 -31.8280 -31.2588 -31.1111 -30.8069 -30.6513 -17.9067 -17.7339 -16.9565 -16.9002 -16.6842 -16.6525 -16.0128 -15.3121 -15.0825 -13.8078 -13.5494 -13.1560 -12.9279 -12.6712 -12.5590 -12.4748 -12.0881 -11.9028 -11.5380 -11.3489 -11.0063 -10.8519 -10.6648 -10.5904 2.6220 3.0516 3.8461 4.1052 5.3378 5.6366 6.3675 7.5017 7.7016 8.0315 8.3073 8.6113 9.6796 10.0630 10.8710 13.1300 14.4501 15.0769 21.7593 22.0508 22.2114 23.1854 23.3842 23.7253 24.7457 25.0156 25.7235 26.0944 26.5982 27.0122 27.0497 27.9745 28.0955 29.7386 29.8454 29.9915 30.3581 31.0300 31.0659 31.2905 31.7675 32.1565 32.4690 32.6306 33.7886 33.9832 34.2049 34.4144 34.5616 35.2177 35.7818 35.7874 36.5380 37.1367 37.9200 38.4323 39.4076 39.7034 40.6994 41.7878 45.0687 45.8232 46.0383 46.5570 46.8633 47.2574 47.5936 47.6980 47.8293 47.8378 47.9407 48.0642 48.1824 48.3479 48.4371 48.6367 48.7747 48.9548 49.2072 51.8762 51.8844 52.5915 52.8433 53.5958 57.4274 57.4377 59.2109 64.8577 64.9483 67.1902 67.7119 67.9470 68.0616 69.1591 69.5979 72.1852 72.2110 73.7479 73.8357 75.5544 79.0930 82.3594 88.4095 89.0336 89.3533 270.0456 687.2678 687.9876 692.1294 693.7822 697.6940 890.6907 892.3015 900.1750 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 0.512009 -0.861182 0.436382 -0.830988 0.444971 0.466080 0.456345 -0.810925 0.511941 -0.861214 0.466028 0.436405 -0.830282 0.455953 0.445369 0.719263 -0.374359 -0.406464 -0.375330 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 0.4880 8.8612 0.5636 8.8310 0.5550 0.5339 0.5437 8.8109 0.4881 8.8612 0.5340 0.5636 8.8303 0.5440 0.5546 4.2807 9.3744 9.4065 9.3753 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 0.5120 -0.8612 0.4364 -0.8310 0.4450 0.4661 0.4563 -0.8109 0.5119 -0.8612 0.4660 0.4364 -0.8303 0.4560 0.4454 0.7193 -0.3744 -0.4065 -0.3753 0.7617 1.6973 0.7912 1.7259 0.7905 0.8060 0.7904 1.8234 0.7619 1.6972 0.8062 0.7912 1.7263 0.7899 0.7902 3.6450 1.0382 0.9964 1.0374 0.7617 1.6973 0.7912 1.7259 0.7905 0.8060 0.7904 1.8234 0.7619 1.6972 0.8062 0.7912 1.7263 0.7899 0.7902 3.6450 1.0382 0.9964 1.0374 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.5356 0.2203 0.7898 0.6477 0.2202 0.7758 0.7483 0.1579 0.1573 0.5358 0.6989 0.6473 0.7897 0.7502 0.7754 0.9628 0.9234 0.9593 0 7 0 9 1 2 1 5 1 8 3 4 3 6 3 10 5 12 7 8 7 15 9 10 9 11 12 13 12 14 15 16 15 17 15 18 -0.006961607 -705.344870493372 0.07054 -0.05213 0.01841 9.67349 -8.90548 0.76801 3.95901 -3.97202 -0.01301 0.76834 1.95297 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:-.8423,1.2645,-.499;2.1539,1.8874,-.0446;2.7421,2.1128,-.7701;-3.0675,-.3543,1.1561;-2.414,-.5393,1.8384;2.5989,1.1621,.455;-2.8174,-.9524,.4419;-.0024,.756,-.7783;.843,1.2591,-.5067;-2.1493,1.8904,-.0275;-2.5895,1.1638,.4747;-2.7408,2.1106,-.7517;3.0774,-.3556,1.1373;2.8361,-.9615,.4275;2.4218,-.5392,1.8176;-.0091,-.7304,-.4255;1.1239,-1.287,-.9797;.0043,-.8629,.968;-1.1657,-1.268,-.9531; 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 565.6136664208 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 2.119e-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 0.007 sec Total time needed 0.014 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:-.8423,1.2645,-.499;2.1539,1.8874,-.0446;2.7421,2.1128,-.7701;-3.0675,-.3543,1.1561;-2.414,-.5393,1.8384;2.5989,1.1621,.455;-2.8174,-.9524,.4419;-.0024,.756,-.7783;.843,1.2591,-.5067;-2.1493,1.8904,-.0275;-2.5895,1.1638,.4747;-2.7408,2.1106,-.7517;3.0774,-.3556,1.1373;2.8361,-.9615,.4275;2.4218,-.5392,1.8176;-.0091,-.7304,-.4255;1.1239,-1.287,-.9797;.0043,-.8629,.968;-1.1657,-1.268,-.9531; -705.40500969 565.61366642 -1271.01867611 -2105.26295779 834.24428168 -1406.57680300 701.17179331 2.00603735 40.999998624774 40.999998624774 81.999997249547 -44.215134707613 -3.736937979367 -47.952072686979 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 -681.6394 -681.6352 -681.6175 -531.4912 -531.0539 -531.0460 -531.0292 -530.9935 -192.3125 -35.6911 -34.4226 -34.3319 -31.8336 -31.2515 -31.0994 -30.7979 -30.6476 -17.9072 -17.7323 -16.9494 -16.8902 -16.6774 -16.6332 -16.0051 -15.3073 -15.0758 -13.8179 -13.5427 -13.1621 -12.9224 -12.6663 -12.5537 -12.4695 -12.0863 -11.9027 -11.5357 -11.3466 -11.0046 -10.8489 -10.6628 -10.5916 2.6221 3.0477 3.8405 4.0934 5.3500 5.6639 6.3817 7.5220 7.6920 7.9930 8.3206 8.6333 9.6814 10.0602 10.8929 13.1110 14.4331 15.0621 21.7572 22.0407 22.2477 23.1858 23.3926 23.7230 24.7418 25.0319 25.7156 26.0701 26.5964 27.0160 27.0557 27.9985 28.0889 29.7381 29.8152 30.0132 30.3800 31.0387 31.1071 31.3242 31.7801 32.1446 32.4891 32.6535 33.7990 33.9683 34.1908 34.3881 34.5437 35.1944 35.7353 35.7421 36.5365 37.1569 37.8844 38.2565 39.4747 39.7961 40.7561 41.7817 45.0676 45.7813 46.0498 46.6024 46.8599 47.2764 47.5948 47.6887 47.7925 47.8303 47.9446 48.0903 48.2280 48.3781 48.4727 48.6516 48.7826 48.9340 49.2116 51.8695 51.9090 52.5800 52.8740 53.6238 57.3401 57.4399 59.2762 64.8728 65.0103 67.1436 67.7763 67.9401 68.0293 69.1239 69.5836 72.1816 72.2209 73.7357 73.8210 75.5125 79.0984 82.3993 88.3713 89.0675 89.3082 270.0469 687.2756 688.0296 692.1744 693.8115 697.7050 890.6610 892.2934 900.1461 -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 0.512319 -0.861276 0.436383 -0.831915 0.444171 0.466068 0.457219 -0.809493 0.512287 -0.861216 0.465929 0.436392 -0.830546 0.456388 0.444990 0.719816 -0.374310 -0.406880 -0.376325 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 0.4877 8.8613 0.5636 8.8319 0.5558 0.5339 0.5428 8.8095 0.4877 8.8612 0.5341 0.5636 8.8305 0.5436 0.5550 4.2802 9.3743 9.4069 9.3763 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 0.5123 -0.8613 0.4364 -0.8319 0.4442 0.4661 0.4572 -0.8095 0.5123 -0.8612 0.4659 0.4364 -0.8305 0.4564 0.4450 0.7198 -0.3743 -0.4069 -0.3763 0.7612 1.6970 0.7913 1.7250 0.7906 0.8061 0.7909 1.8258 0.7614 1.6972 0.8065 0.7912 1.7260 0.7901 0.7900 3.6440 1.0386 0.9954 1.0369 0.7612 1.6970 0.7913 1.7250 0.7906 0.8061 0.7909 1.8258 0.7614 1.6972 0.8065 0.7912 1.7260 0.7901 0.7900 3.6440 1.0386 0.9954 1.0369 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.5350 0.2206 0.7898 0.6475 0.2202 0.7776 0.7446 0.1587 0.1576 0.5354 0.7021 0.6468 0.7898 0.7486 0.7765 0.9618 0.9253 0.9547 0 7 0 9 1 2 1 5 1 8 3 4 3 6 3 10 5 12 7 8 7 15 9 10 9 11 12 13 12 14 15 16 15 17 15 18 -0.006957717 -705.344893178820 0.09902 -0.06612 0.03290 9.68731 -8.89266 0.79465 3.86683 -3.86834 -0.00150 0.79533 2.02156 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:-.8406,1.2628,-.5018;2.1506,1.8865,-.0419;2.7399,2.1222,-.7629;-3.0773,-.3562,1.1446;-2.4376,-.5417,1.8397;2.6,1.1618,.4544;-2.8114,-.9522,.4339;-.0018,.7533,-.7836;.8428,1.2567,-.5096;-2.1458,1.8883,-.0272;-2.5894,1.1629,.4738;-2.7384,2.1155,-.7479;3.0877,-.3569,1.1266;2.8354,-.9616,.4194;2.4434,-.542,1.8171;-.0103,-.7297,-.4186;1.1198,-1.2941,-.9712;.0055,-.8497,.9756;-1.1693,-1.2697,-.9401; 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 565.6869940223 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 2.121e-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 0.008 sec Total time needed 0.014 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:-.8406,1.2628,-.5018;2.1506,1.8865,-.0419;2.7399,2.1222,-.7629;-3.0773,-.3562,1.1446;-2.4376,-.5417,1.8397;2.6,1.1618,.4544;-2.8114,-.9522,.4339;-.0018,.7533,-.7836;.8428,1.2567,-.5096;-2.1458,1.8883,-.0272;-2.5894,1.1629,.4738;-2.7384,2.1155,-.7479;3.0877,-.3569,1.1266;2.8354,-.9616,.4194;2.4434,-.542,1.8171;-.0103,-.7297,-.4186;1.1198,-1.2941,-.9712;.0055,-.8497,.9756;-1.1693,-1.2697,-.9401; -705.40512513 565.68699402 -1271.09211915 -2105.41788710 834.32576795 -1406.57718912 701.17206399 2.00603712 40.999991625887 40.999991625887 81.999983251775 -44.215245181004 -3.737015988020 -47.952261169024 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 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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 -681.6429 -681.6282 -681.6187 -531.4848 -531.0514 -531.0419 -531.0262 -530.9801 -192.3100 -35.6896 -34.4232 -34.3288 -31.8314 -31.2478 -31.0933 -30.7925 -30.6435 -17.8978 -17.7277 -16.9477 -16.8871 -16.6757 -16.6243 -16.0012 -15.3051 -15.0735 -13.8234 -13.5391 -13.1656 -12.9160 -12.6625 -12.5498 -12.4645 -12.0827 -11.9013 -11.5346 -11.3430 -11.0010 -10.8447 -10.6583 -10.5858 2.6291 3.0532 3.8442 4.0943 5.3587 5.6853 6.3972 7.5314 7.6959 7.9817 8.3292 8.6485 9.6894 10.0619 10.8988 13.1160 14.4227 15.0586 21.7730 22.0408 22.2682 23.1867 23.4005 23.7252 24.7434 25.0413 25.7196 26.0617 26.6012 27.0198 27.0636 28.0112 28.0838 29.7455 29.8042 30.0318 30.3908 31.0524 31.1431 31.3380 31.7941 32.1457 32.5040 32.6711 33.8059 33.9730 34.1853 34.3779 34.5374 35.1737 35.7159 35.7408 36.5380 37.1629 37.8630 38.1640 39.4994 39.8392 40.7866 41.7796 45.0768 45.7601 46.0426 46.6273 46.8577 47.2923 47.5991 47.6891 47.7812 47.8386 47.9544 48.1021 48.2506 48.3988 48.4903 48.6630 48.7977 48.9264 49.2157 51.8680 51.9281 52.5808 52.8945 53.6552 57.3022 57.4393 59.2927 64.8847 65.0567 67.1462 67.8088 67.9579 68.0353 69.1258 69.5849 72.1887 72.2478 73.7492 73.8346 75.5009 79.0975 82.4156 88.3757 89.0802 89.2976 270.0565 687.2890 688.0574 692.1914 693.8200 697.7181 890.6620 892.2881 900.1437 -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 0.512468 -0.861552 0.436370 -0.832468 0.443664 0.466182 0.457766 -0.808727 0.512317 -0.861560 0.466047 0.436441 -0.830706 0.456663 0.444781 0.719882 -0.374310 -0.406340 -0.376919 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 0.4875 8.8616 0.5636 8.8325 0.5563 0.5338 0.5422 8.8087 0.4877 8.8616 0.5340 0.5636 8.8307 0.5433 0.5552 4.2801 9.3743 9.4063 9.3769 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 0.5125 -0.8616 0.4364 -0.8325 0.4437 0.4662 0.4578 -0.8087 0.5123 -0.8616 0.4660 0.4364 -0.8307 0.4567 0.4448 0.7199 -0.3743 -0.4063 -0.3769 0.7608 1.6965 0.7913 1.7244 0.7907 0.8060 0.7911 1.8272 0.7613 1.6966 0.8065 0.7912 1.7257 0.7901 0.7900 3.6437 1.0387 0.9960 1.0364 0.7608 1.6965 0.7913 1.7244 0.7907 0.8060 0.7911 1.8272 0.7613 1.6966 0.8065 0.7912 1.7257 0.7901 0.7900 3.6437 1.0387 0.9960 1.0364 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.5352 0.2202 0.7898 0.6473 0.2199 0.7785 0.7427 0.1589 0.1577 0.5357 0.7031 0.6465 0.7898 0.7479 0.7771 0.9612 0.9273 0.9521 0 7 0 9 1 2 1 5 1 8 3 4 3 6 3 10 5 12 7 8 7 15 9 10 9 11 12 13 12 14 15 16 15 17 15 18 -0.006956611 -705.344898727530 0.11581 -0.07498 0.04082 9.68785 -8.88164 0.80621 3.81529 -3.80549 0.00979 0.80730 2.05200 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:-.838,1.2607,-.5057;2.1474,1.8855,-.0363;2.7347,2.1381,-.7526;-3.093,-.3594,1.1305;-2.471,-.5444,1.8404;2.6038,1.1588,.4504;-2.8068,-.9517,.4244;-.0003,.7501,-.79;.8424,1.2541,-.511;-2.1418,1.8845,-.0257;-2.5914,1.1572,.4672;-2.732,2.1241,-.7439;3.1042,-.3596,1.1109;2.8369,-.9627,.4076;2.4743,-.5446,1.8138;-.0121,-.7287,-.4075;1.1142,-1.304,-.9573;.0063,-.8314,.9864;-1.1746,-1.2707,-.9215; 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 565.7338865450 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 2.120e-02 Time for diagonalization 0.008 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 0.018 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:-.838,1.2607,-.5057;2.1474,1.8855,-.0363;2.7347,2.1381,-.7526;-3.093,-.3594,1.1305;-2.471,-.5444,1.8404;2.6038,1.1588,.4504;-2.8068,-.9517,.4244;-.0003,.7501,-.79;.8424,1.2541,-.511;-2.1418,1.8845,-.0257;-2.5914,1.1572,.4672;-2.732,2.1241,-.7439;3.1042,-.3596,1.1109;2.8369,-.9627,.4076;2.4743,-.5446,1.8138;-.0121,-.7287,-.4075;1.1142,-1.304,-.9573;.0063,-.8314,.9864;-1.1746,-1.2707,-.9215; -705.40525506 565.73388655 -1271.13914161 -2105.51407186 834.37493025 -1406.58350784 701.17825278 2.00602843 40.999976905915 40.999976905915 81.999953811831 -44.216005917633 -3.737146950204 -47.953152867838 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 -681.6509 -681.6277 -681.6215 -531.4856 -531.0435 -531.0320 -531.0270 -530.9686 -192.3095 -35.6945 -34.4258 -34.3356 -31.8312 -31.2460 -31.0926 -30.7900 -30.6404 -17.8853 -17.7232 -16.9473 -16.8851 -16.6808 -16.6221 -16.0013 -15.3083 -15.0752 -13.8293 -13.5351 -13.1758 -12.9092 -12.6600 -12.5491 -12.4622 -12.0826 -11.9031 -11.5372 -11.3439 -10.9959 -10.8377 -10.6581 -10.5837 2.6379 3.0610 3.8499 4.0968 5.3688 5.7167 6.4127 7.5418 7.7091 7.9730 8.3419 8.6635 9.6946 10.0597 10.8925 13.1295 14.3993 15.0557 21.7969 22.0495 22.3066 23.1811 23.4198 23.7315 24.7403 25.0558 25.7252 26.0586 26.6127 27.0171 27.0692 28.0251 28.0798 29.7454 29.7876 30.0514 30.4101 31.0690 31.1854 31.3632 31.8149 32.1427 32.5231 32.6931 33.8108 33.9852 34.1642 34.3681 34.5295 35.1471 35.6819 35.7408 36.5405 37.1660 37.8313 38.0317 39.5262 39.8894 40.8216 41.7823 45.0877 45.7376 46.0321 46.6607 46.8519 47.3122 47.6068 47.6868 47.7628 47.8516 47.9611 48.1157 48.2701 48.4270 48.5150 48.6698 48.8162 48.9239 49.2185 51.8628 51.9532 52.5811 52.9251 53.7034 57.2459 57.4323 59.2913 64.9066 65.1356 67.1650 67.8437 68.0185 68.0764 69.1325 69.5861 72.2032 72.2946 73.7871 73.8783 75.4623 79.0648 82.4139 88.3994 89.0912 89.2856 270.0701 687.3011 688.0931 692.2439 693.8569 697.7250 890.6725 892.2748 900.1416 -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 0.512409 -0.861890 0.436278 -0.833177 0.443207 0.466227 0.458421 -0.808054 0.512182 -0.861865 0.466091 0.436338 -0.830896 0.457032 0.444612 0.719836 -0.374276 -0.404736 -0.377739 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 0.4876 8.8619 0.5637 8.8332 0.5568 0.5338 0.5416 8.8081 0.4878 8.8619 0.5339 0.5637 8.8309 0.5430 0.5554 4.2802 9.3743 9.4047 9.3777 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 0.5124 -0.8619 0.4363 -0.8332 0.4432 0.4662 0.4584 -0.8081 0.5122 -0.8619 0.4661 0.4363 -0.8309 0.4570 0.4446 0.7198 -0.3743 -0.4047 -0.3777 0.7607 1.6958 0.7913 1.7237 0.7906 0.8060 0.7914 1.8286 0.7613 1.6960 0.8066 0.7912 1.7255 0.7901 0.7897 3.6434 1.0390 0.9979 1.0358 0.7607 1.6958 0.7913 1.7237 0.7906 0.8060 0.7914 1.8286 0.7613 1.6960 0.8066 0.7912 1.7255 0.7901 0.7897 3.6434 1.0390 0.9979 1.0358 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.5356 0.2199 0.7899 0.6471 0.2194 0.7796 0.7404 0.1596 0.1579 0.5363 0.7034 0.6460 0.7899 0.7469 0.7778 0.9606 0.9313 0.9487 0 7 0 9 1 2 1 5 1 8 3 4 3 6 3 10 5 12 7 8 7 15 9 10 9 11 12 13 12 14 15 16 15 17 15 18 -0.006954007 -705.344898240477 0.14054 -0.08906 0.05148 9.68741 -8.86663 0.82078 3.72563 -3.71044 0.01519 0.82253 2.09071 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:-.8357,1.2597,-.5039;2.1483,1.8862,-.0325;2.7312,2.1484,-.7482;-3.1017,-.3594,1.1225;-2.4898,-.5432,1.8409;2.6084,1.1565,.4459;-2.8081,-.9546,.4227;.0014,.7492,-.7894;.8423,1.2535,-.5067;-2.1419,1.8828,-.0269;-2.5935,1.1544,.4624;-2.729,2.1264,-.7458;3.1131,-.3611,1.1005;2.8401,-.9657,.4011;2.4902,-.5448,1.8094;-.0128,-.729,-.4007;1.1122,-1.3081,-.9489;.0057,-.8262,.9913;-1.1771,-1.269,-.9136; 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 565.7325845612 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 2.115e-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 0.007 sec Total time needed 0.013 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:-.8357,1.2597,-.5039;2.1483,1.8862,-.0325;2.7312,2.1484,-.7482;-3.1017,-.3594,1.1225;-2.4898,-.5432,1.8409;2.6084,1.1565,.4459;-2.8081,-.9546,.4227;.0014,.7492,-.7894;.8423,1.2535,-.5067;-2.1419,1.8828,-.0269;-2.5935,1.1544,.4624;-2.729,2.1264,-.7458;3.1131,-.3611,1.1005;2.8401,-.9657,.4011;2.4902,-.5448,1.8094;-.0128,-.729,-.4007;1.1122,-1.3081,-.9489;.0057,-.8262,.9913;-1.1771,-1.269,-.9136; -705.40529479 565.73258456 -1271.13787935 -2105.51366510 834.37578575 -1406.59324592 701.18795113 2.00601457 40.999969364825 40.999969364825 81.999938729649 -44.217274195074 -3.737277493878 -47.954551688952 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 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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 -681.6493 -681.6332 -681.6217 -531.4849 -531.0317 -531.0262 -531.0182 -530.9641 -192.3058 -35.7012 -34.4266 -34.3469 -31.8272 -31.2446 -31.0956 -30.7893 -30.6369 -17.8751 -17.7180 -16.9480 -16.8839 -16.6891 -16.6293 -16.0031 -15.3127 -15.0792 -13.8271 -13.5336 -13.1816 -12.9026 -12.6582 -12.5504 -12.4607 -12.0814 -11.9042 -11.5384 -11.3423 -10.9905 -10.8314 -10.6584 -10.5811 2.6457 3.0681 3.8559 4.1005 5.3749 5.7325 6.4212 7.5460 7.7284 7.9753 8.3520 8.6751 9.6992 10.0670 10.8769 13.1523 14.3893 15.0670 21.8183 22.0604 22.3264 23.1799 23.4335 23.7426 24.7356 25.0630 25.7368 26.0588 26.6207 27.0141 27.0711 28.0237 28.0820 29.7485 29.7887 30.0663 30.4204 31.0844 31.2048 31.3809 31.8344 32.1438 32.5300 32.7057 33.8132 33.9974 34.1541 34.3678 34.5296 35.1242 35.6729 35.7482 36.5469 37.1604 37.8148 37.9646 39.5333 39.9017 40.8315 41.7843 45.1053 45.7435 46.0210 46.6764 46.8480 47.3248 47.6182 47.6945 47.7625 47.8615 47.9669 48.1184 48.2782 48.4381 48.5200 48.6731 48.8273 48.9381 49.2208 51.8650 51.9721 52.5907 52.9380 53.7339 57.2392 57.4391 59.2636 64.9268 65.1734 67.2016 67.8572 68.0635 68.1249 69.1621 69.5980 72.2216 72.3296 73.8325 73.9308 75.4432 79.0373 82.3944 88.4443 89.0905 89.2998 270.0880 687.3101 688.1035 692.2772 693.8859 697.7308 890.7031 892.2699 900.1588 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 0.512324 -0.862259 0.436217 -0.833318 0.442973 0.466278 0.458759 -0.808220 0.511924 -0.862262 0.466264 0.436309 -0.830938 0.457264 0.444550 0.719248 -0.374214 -0.402830 -0.378067 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 0.4877 8.8623 0.5638 8.8333 0.5570 0.5337 0.5412 8.8082 0.4881 8.8623 0.5337 0.5637 8.8309 0.5427 0.5554 4.2808 9.3742 9.4028 9.3781 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 0.5123 -0.8623 0.4362 -0.8333 0.4430 0.4663 0.4588 -0.8082 0.5119 -0.8623 0.4663 0.4363 -0.8309 0.4573 0.4446 0.7192 -0.3742 -0.4028 -0.3781 0.7607 1.6951 0.7914 1.7235 0.7905 0.8059 0.7913 1.8286 0.7616 1.6953 0.8065 0.7913 1.7254 0.7901 0.7895 3.6440 1.0391 1.0003 1.0354 0.7607 1.6951 0.7914 1.7235 0.7905 0.8059 0.7913 1.8286 0.7616 1.6953 0.8065 0.7913 1.7254 0.7901 0.7895 3.6440 1.0391 1.0003 1.0354 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.5362 0.2195 0.7899 0.6469 0.2191 0.7802 0.7396 0.1596 0.1580 0.5370 0.7022 0.6457 0.7899 0.7464 0.7781 0.9603 0.9348 0.9476 0 7 0 9 1 2 1 5 1 8 3 4 3 6 3 10 5 12 7 8 7 15 9 10 9 11 12 13 12 14 15 16 15 17 15 18 -0.006950932 -705.344903592295 0.15122 -0.09756 0.05366 9.68618 -8.86814 0.81804 3.68006 -3.65694 0.02311 0.82012 2.08459 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:-.8348,1.2584,-.5045;2.1485,1.887,-.0288;2.729,2.1577,-.7436;-3.1096,-.3597,1.1179;-2.5057,-.5412,1.8441;2.6123,1.1555,.4435;-2.8053,-.953,.42;.0025,.7476,-.7884;.8426,1.2526,-.5055;-2.1421,1.8815,-.0273;-2.5965,1.1523,.4584;-2.7267,2.129,-.7471;3.1202,-.3627,1.0923;2.84,-.9662,.3942;2.5036,-.5459,1.8074;-.0132,-.7306,-.3959;1.1111,-1.312,-.9433;.0053,-.8242,.9955;-1.178,-1.2701,-.9085; 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 565.5718522451 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 2.114e-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 0.008 sec Total time needed 0.014 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:-.8348,1.2584,-.5045;2.1485,1.887,-.0288;2.729,2.1577,-.7436;-3.1096,-.3597,1.1179;-2.5057,-.5412,1.8441;2.6123,1.1555,.4435;-2.8053,-.953,.42;.0025,.7476,-.7884;.8426,1.2526,-.5055;-2.1421,1.8815,-.0273;-2.5965,1.1523,.4584;-2.7267,2.129,-.7471;3.1202,-.3627,1.0923;2.84,-.9662,.3942;2.5036,-.5459,1.8074;-.0132,-.7306,-.3959;1.1111,-1.312,-.9433;.0053,-.8242,.9955;-1.178,-1.2701,-.9085; -705.40531024 565.57185225 -1270.97716248 -2105.19514757 834.21798509 -1406.58860433 701.18329409 2.00602127 40.999964937022 40.999964937022 81.999929874043 -44.216623909182 -3.737206973873 -47.953830883055 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 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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 -681.6567 -681.6349 -681.6265 -531.4860 -531.0281 -531.0260 -531.0150 -530.9657 -192.3101 -35.7066 -34.4322 -34.3526 -31.8241 -31.2373 -31.0889 -30.7808 -30.6306 -17.8727 -17.7172 -16.9444 -16.8811 -16.6871 -16.6252 -16.0041 -15.3166 -15.0841 -13.8234 -13.5285 -13.1827 -12.8993 -12.6575 -12.5504 -12.4595 -12.0843 -11.9078 -11.5424 -11.3408 -10.9872 -10.8276 -10.6566 -10.5803 2.6448 3.0657 3.8532 4.0950 5.3737 5.7363 6.4210 7.5471 7.7329 7.9689 8.3513 8.6801 9.6976 10.0655 10.8597 13.1580 14.3836 15.0662 21.8258 22.0695 22.3443 23.1772 23.4457 23.7492 24.7251 25.0613 25.7317 26.0531 26.6167 27.0095 27.0613 28.0193 28.0888 29.7465 29.7880 30.0708 30.4286 31.0901 31.2095 31.3822 31.8373 32.1418 32.5338 32.7113 33.8052 33.9907 34.1367 34.3679 34.5231 35.1116 35.6565 35.7416 36.5477 37.1510 37.7969 37.9033 39.5489 39.9114 40.8428 41.7935 45.1103 45.7337 46.0203 46.6890 46.8484 47.3344 47.6251 47.6970 47.7646 47.8602 47.9705 48.1273 48.2848 48.4523 48.5374 48.6734 48.8286 48.9357 49.2210 51.8637 51.9789 52.5923 52.9496 53.7417 57.2113 57.4232 59.2293 64.9243 65.1799 67.2087 67.8431 68.0801 68.1376 69.1635 69.5904 72.2079 72.3095 73.8352 73.9408 75.4199 79.0131 82.3601 88.4541 89.0903 89.2943 270.0811 687.3066 688.1087 692.2955 693.8972 697.7191 890.7072 892.2586 900.1543 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 0.512190 -0.862404 0.436077 -0.833494 0.442783 0.466231 0.459043 -0.808515 0.511745 -0.862351 0.466135 0.436204 -0.831085 0.457503 0.444446 0.719753 -0.374194 -0.401889 -0.378178 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 0.4878 8.8624 0.5639 8.8335 0.5572 0.5338 0.5410 8.8085 0.4883 8.8624 0.5339 0.5638 8.8311 0.5425 0.5556 4.2802 9.3742 9.4019 9.3782 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 0.5122 -0.8624 0.4361 -0.8335 0.4428 0.4662 0.4590 -0.8085 0.5117 -0.8624 0.4661 0.4362 -0.8311 0.4575 0.4444 0.7198 -0.3742 -0.4019 -0.3782 0.7609 1.6947 0.7915 1.7233 0.7904 0.8059 0.7913 1.8283 0.7619 1.6950 0.8066 0.7913 1.7252 0.7901 0.7894 3.6432 1.0392 1.0015 1.0354 0.7609 1.6947 0.7915 1.7233 0.7904 0.8059 0.7913 1.8283 0.7619 1.6950 0.8066 0.7913 1.7252 0.7901 0.7894 3.6432 1.0392 1.0015 1.0354 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.5366 0.2193 0.7900 0.6467 0.2189 0.7806 0.7386 0.1600 0.1581 0.5375 0.7010 0.6455 0.7900 0.7457 0.7784 0.9598 0.9370 0.9466 0 7 0 9 1 2 1 5 1 8 3 4 3 6 3 10 5 12 7 8 7 15 9 10 9 11 12 13 12 14 15 16 15 17 15 18 -0.006946331 -705.344903995717 0.15745 -0.10047 0.05698 9.70289 -8.87779 0.82510 3.64533 -3.62152 0.02381 0.82740 2.10309 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:-.8351,1.2578,-.5022;2.1508,1.8884,-.0276;2.7296,2.159,-.7436;-3.1094,-.357,1.121;-2.504,-.5376,1.8453;2.615,1.1566,.4436;-2.8087,-.9522,.4238;.003,.7475,-.783;.8431,1.2528,-.5021;-2.145,1.8822,-.0295;-2.5998,1.1541,.4572;-2.7278,2.1265,-.752;3.1199,-.3631,1.0917;2.84,-.9653,.3925;2.5019,-.5458,1.8053;-.0123,-.7332,-.3965;1.1132,-1.311,-.9452;.0047,-.8328,.9944;-1.1758,-1.2708,-.913; 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 565.3793654966 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 2.112e-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 0.008 sec Total time needed 0.014 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:-.8351,1.2578,-.5022;2.1508,1.8884,-.0276;2.7296,2.159,-.7436;-3.1094,-.357,1.121;-2.504,-.5376,1.8453;2.615,1.1566,.4436;-2.8087,-.9522,.4238;.003,.7475,-.783;.8431,1.2528,-.5021;-2.145,1.8822,-.0295;-2.5998,1.1541,.4572;-2.7278,2.1265,-.752;3.1199,-.3631,1.0917;2.84,-.9653,.3925;2.5019,-.5458,1.8053;-.0123,-.7332,-.3965;1.1132,-1.311,-.9452;.0047,-.8328,.9944;-1.1758,-1.2708,-.913; -705.40521789 565.37936550 -1270.78458338 -2104.80800916 834.02342578 -1406.59110613 701.18588824 2.00601742 40.999967481991 40.999967481991 81.999934963983 -44.216981569003 -3.737156646443 -47.954138215446 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 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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 -681.6533 -681.6354 -681.6287 -531.4901 -531.0257 -531.0226 -531.0134 -530.9731 -192.3118 -35.7068 -34.4322 -34.3531 -31.8231 -31.2386 -31.0946 -30.7837 -30.6328 -17.8779 -17.7189 -16.9438 -16.8813 -16.6888 -16.6373 -16.0040 -15.3177 -15.0852 -13.8182 -13.5286 -13.1798 -12.8987 -12.6582 -12.5539 -12.4590 -12.0865 -11.9088 -11.5421 -11.3385 -10.9881 -10.8297 -10.6576 -10.5827 2.6438 3.0644 3.8540 4.0954 5.3742 5.7305 6.4137 7.5443 7.7337 7.9739 8.3447 8.6773 9.6927 10.0665 10.8483 13.1607 14.3911 15.0694 21.8218 22.0739 22.3402 23.1805 23.4470 23.7506 24.7245 25.0576 25.7315 26.0598 26.6172 27.0120 27.0601 28.0212 28.0864 29.7435 29.8003 30.0659 30.4278 31.0878 31.1940 31.3675 31.8316 32.1446 32.5285 32.7098 33.7977 33.9808 34.1405 34.3697 34.5207 35.1162 35.6591 35.7324 36.5509 37.1457 37.7947 37.9194 39.5581 39.8977 40.8357 41.7971 45.1115 45.7358 46.0293 46.6819 46.8499 47.3285 47.6248 47.6994 47.7763 47.8493 47.9674 48.1222 48.2767 48.4481 48.5311 48.6688 48.8185 48.9367 49.2170 51.8681 51.9713 52.5948 52.9430 53.7229 57.2194 57.4112 59.2008 64.9311 65.1667 67.2111 67.8121 68.0777 68.1418 69.1664 69.5874 72.2159 72.3169 73.8285 73.9372 75.4197 79.0074 82.3309 88.4535 89.0894 89.2936 270.0707 687.3037 688.0992 692.2810 693.8849 697.7013 890.7081 892.2582 900.1534 -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 0.512170 -0.862374 0.436024 -0.833353 0.443007 0.466115 0.458919 -0.809189 0.511675 -0.862262 0.466115 0.436123 -0.831205 0.457525 0.444464 0.720129 -0.374220 -0.401775 -0.377887 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 0.4878 8.8624 0.5640 8.8334 0.5570 0.5339 0.5411 8.8092 0.4883 8.8623 0.5339 0.5639 8.8312 0.5425 0.5555 4.2799 9.3742 9.4018 9.3779 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 0.5122 -0.8624 0.4360 -0.8334 0.4430 0.4661 0.4589 -0.8092 0.5117 -0.8623 0.4661 0.4361 -0.8312 0.4575 0.4445 0.7201 -0.3742 -0.4018 -0.3779 0.7611 1.6947 0.7916 1.7233 0.7903 0.8060 0.7912 1.8272 0.7622 1.6952 0.8065 0.7914 1.7250 0.7901 0.7894 3.6427 1.0392 1.0016 1.0356 0.7611 1.6947 0.7916 1.7233 0.7903 0.8060 0.7912 1.8272 0.7622 1.6952 0.8065 0.7914 1.7250 0.7901 0.7894 3.6427 1.0392 1.0016 1.0356 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.5368 0.2192 0.7900 0.6469 0.2189 0.7804 0.7394 0.1596 0.1581 0.5377 0.6996 0.6458 0.7900 0.7456 0.7783 0.9596 0.9371 0.9477 0 7 0 9 1 2 1 5 1 8 3 4 3 6 3 10 5 12 7 8 7 15 9 10 9 11 12 13 12 14 15 16 15 17 15 18 -0.006942256 -705.344919180315 0.14678 -0.09610 0.05068 9.72281 -8.89823 0.82458 3.65501 -3.63350 0.02152 0.82641 2.10057 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:-.8348,1.2568,-.5001;2.1513,1.89,-.0255;2.7299,2.1637,-.7407;-3.113,-.3548,1.1177;-2.514,-.5357,1.8483;2.6168,1.158,.4439;-2.8086,-.9524,.4242;.0035,.7464,-.7792;.8434,1.2518,-.4988;-2.1463,1.8833,-.033;-2.6011,1.157,.4563;-2.7288,2.1242,-.7567;3.1244,-.3639,1.0863;2.8406,-.9642,.3871;2.5105,-.5489,1.8032;-.0122,-.735,-.3943;1.1126,-1.3128,-.9446;.0053,-.8356,.9968;-1.1761,-1.2718,-.9107; 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 565.1851624422 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 2.114e-02 Time for diagonalization 0.008 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.010 sec Total time needed 0.018 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:-.8348,1.2568,-.5001;2.1513,1.89,-.0255;2.7299,2.1637,-.7407;-3.113,-.3548,1.1177;-2.514,-.5357,1.8483;2.6168,1.158,.4439;-2.8086,-.9524,.4242;.0035,.7464,-.7792;.8434,1.2518,-.4988;-2.1463,1.8833,-.033;-2.6011,1.157,.4563;-2.7288,2.1242,-.7567;3.1244,-.3639,1.0863;2.8406,-.9642,.3871;2.5105,-.5489,1.8032;-.0122,-.735,-.3943;1.1126,-1.3128,-.9446;.0053,-.8356,.9968;-1.1761,-1.2718,-.9107; -705.40516420 565.18516244 -1270.59032664 -2104.42448754 833.83416089 -1406.58666986 701.18150566 2.00602363 40.999967333764 40.999967333764 81.999934667528 -44.216550672419 -3.737073130728 -47.953623803147 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 -681.6555 -681.6300 -681.6275 -531.4887 -531.0224 -531.0201 -531.0117 -530.9679 -192.3128 -35.7039 -34.4319 -34.3488 -31.8212 -31.2345 -31.0899 -30.7796 -30.6303 -17.8794 -17.7179 -16.9413 -16.8781 -16.6859 -16.6338 -16.0003 -15.3153 -15.0834 -13.8144 -13.5254 -13.1758 -12.8948 -12.6569 -12.5521 -12.4556 -12.0855 -11.9079 -11.5402 -11.3335 -10.9877 -10.8286 -10.6548 -10.5793 2.6434 3.0625 3.8528 4.0918 5.3757 5.7317 6.4139 7.5452 7.7336 7.9668 8.3437 8.6807 9.6922 10.0711 10.8427 13.1612 14.3924 15.0678 21.8225 22.0744 22.3408 23.1868 23.4494 23.7530 24.7254 25.0579 25.7321 26.0524 26.6127 27.0154 27.0619 28.0243 28.0904 29.7472 29.8084 30.0727 30.4310 31.0900 31.1976 31.3658 31.8369 32.1478 32.5304 32.7173 33.7942 33.9731 34.1302 34.3715 34.5198 35.1007 35.6547 35.7304 36.5543 37.1384 37.7805 37.8917 39.5696 39.8942 40.8406 41.7969 45.1149 45.7259 46.0329 46.6863 46.8510 47.3309 47.6273 47.7052 47.7811 47.8447 47.9718 48.1258 48.2835 48.4512 48.5378 48.6657 48.8147 48.9320 49.2164 51.8722 51.9796 52.5945 52.9500 53.7174 57.2112 57.4013 59.1854 64.9342 65.1626 67.2030 67.7968 68.0627 68.1363 69.1707 69.5844 72.2169 72.3105 73.8224 73.9325 75.4163 79.0075 82.3132 88.4451 89.0931 89.2841 270.0610 687.3052 688.1003 692.2723 693.8763 697.6985 890.7035 892.2542 900.1469 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 0.512259 -0.862408 0.436012 -0.833304 0.442751 0.466044 0.459044 -0.809376 0.511657 -0.862361 0.466198 0.436164 -0.831266 0.457586 0.444344 0.720602 -0.374320 -0.401755 -0.377871 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 0.4877 8.8624 0.5640 8.8333 0.5572 0.5340 0.5410 8.8094 0.4883 8.8624 0.5338 0.5638 8.8313 0.5424 0.5557 4.2794 9.3743 9.4018 9.3779 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 0.5123 -0.8624 0.4360 -0.8333 0.4428 0.4660 0.4590 -0.8094 0.5117 -0.8624 0.4662 0.4362 -0.8313 0.4576 0.4443 0.7206 -0.3743 -0.4018 -0.3779 0.7611 1.6946 0.7916 1.7231 0.7903 0.8061 0.7911 1.8270 0.7623 1.6951 0.8064 0.7914 1.7248 0.7901 0.7895 3.6421 1.0392 1.0016 1.0356 0.7611 1.6946 0.7916 1.7231 0.7903 0.8061 0.7911 1.8270 0.7623 1.6951 0.8064 0.7914 1.7248 0.7901 0.7895 3.6421 1.0392 1.0016 1.0356 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.5369 0.2190 0.7901 0.6471 0.2187 0.7808 0.7391 0.1593 0.1579 0.5379 0.6990 0.6460 0.7900 0.7453 0.7786 0.9592 0.9377 0.9476 0 7 0 9 1 2 1 5 1 8 3 4 3 6 3 10 5 12 7 8 7 15 9 10 9 11 12 13 12 14 15 16 15 17 15 18 -0.006937248 -705.344921640208 0.14646 -0.09774 0.04872 9.73630 -8.91228 0.82402 3.64676 -3.61793 0.02883 0.82596 2.09943 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:-.8348,1.2568,-.5001;2.1513,1.89,-.0255;2.7299,2.1637,-.7407;-3.113,-.3548,1.1177;-2.514,-.5357,1.8483;2.6168,1.158,.4439;-2.8086,-.9524,.4242;.0035,.7464,-.7792;.8434,1.2518,-.4988;-2.1463,1.8833,-.033;-2.6011,1.157,.4563;-2.7288,2.1242,-.7567;3.1244,-.3639,1.0863;2.8406,-.9642,.3871;2.5105,-.5489,1.8032;-.0122,-.735,-.3943;1.1126,-1.3128,-.9446;.0053,-.8356,.9968;-1.1761,-1.2718,-.9107; 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 565.1851624422 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 2.114e-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 0.008 sec Total time needed 0.015 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:-.8348,1.2568,-.5001;2.1513,1.89,-.0255;2.7299,2.1637,-.7407;-3.113,-.3548,1.1177;-2.514,-.5357,1.8483;2.6168,1.158,.4439;-2.8086,-.9524,.4242;.0035,.7464,-.7792;.8434,1.2518,-.4988;-2.1463,1.8833,-.033;-2.6011,1.157,.4563;-2.7288,2.1242,-.7567;3.1244,-.3639,1.0863;2.8406,-.9642,.3871;2.5105,-.5489,1.8032;-.0122,-.735,-.3943;1.1126,-1.3128,-.9446;.0053,-.8356,.9968;-1.1761,-1.2718,-.9107; -705.40517655 565.18516244 -1270.59033899 -2104.42517013 833.83483114 -1406.58745438 701.18227783 2.00602254 40.999967334648 40.999967334648 81.999934669295 -44.216573268374 -3.737074130221 -47.953647398594 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 -681.6534 -681.6318 -681.6280 -531.4873 -531.0249 -531.0211 -531.0090 -530.9753 -192.3131 -35.7039 -34.4314 -34.3495 -31.8208 -31.2350 -31.0911 -30.7805 -30.6305 -17.8791 -17.7177 -16.9413 -16.8778 -16.6868 -16.6356 -16.0003 -15.3155 -15.0832 -13.8146 -13.5262 -13.1765 -12.8948 -12.6571 -12.5528 -12.4557 -12.0854 -11.9078 -11.5402 -11.3336 -10.9876 -10.8290 -10.6560 -10.5802 2.6432 3.0622 3.8526 4.0916 5.3753 5.7311 6.4139 7.5451 7.7334 7.9666 8.3436 8.6805 9.6923 10.0711 10.8428 13.1611 14.3923 15.0677 21.8227 22.0742 22.3405 23.1867 23.4492 23.7527 24.7250 25.0577 25.7320 26.0518 26.6122 27.0151 27.0617 28.0240 28.0898 29.7464 29.8084 30.0721 30.4302 31.0897 31.1968 31.3653 31.8370 32.1479 32.5304 32.7173 33.7940 33.9731 34.1302 34.3711 34.5199 35.1005 35.6546 35.7304 36.5543 37.1384 37.7802 37.8913 39.5694 39.8941 40.8407 41.7970 45.1148 45.7257 46.0330 46.6857 46.8504 47.3304 47.6272 47.7052 47.7812 47.8441 47.9713 48.1249 48.2827 48.4509 48.5366 48.6656 48.8143 48.9319 49.2166 51.8720 51.9789 52.5947 52.9496 53.7175 57.2112 57.4010 59.1855 64.9335 65.1611 67.2029 67.7968 68.0629 68.1361 69.1707 69.5843 72.2162 72.3087 73.8224 73.9326 75.4166 79.0078 82.3134 88.4445 89.0933 89.2843 270.0607 687.3031 688.0970 692.2710 693.8759 697.6996 890.7025 892.2554 900.1466 -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 0.512250 -0.862418 0.436017 -0.833406 0.442794 0.466050 0.459081 -0.809355 0.511653 -0.862317 0.466192 0.436147 -0.831302 0.457600 0.444360 0.720593 -0.374311 -0.401781 -0.377849 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 0.4878 8.8624 0.5640 8.8334 0.5572 0.5340 0.5409 8.8094 0.4883 8.8623 0.5338 0.5639 8.8313 0.5424 0.5556 4.2794 9.3743 9.4018 9.3778 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 0.5122 -0.8624 0.4360 -0.8334 0.4428 0.4660 0.4591 -0.8094 0.5117 -0.8623 0.4662 0.4361 -0.8313 0.4576 0.4444 0.7206 -0.3743 -0.4018 -0.3778 0.7611 1.6946 0.7916 1.7230 0.7903 0.8060 0.7911 1.8270 0.7623 1.6952 0.8064 0.7914 1.7248 0.7901 0.7894 3.6421 1.0392 1.0016 1.0357 0.7611 1.6946 0.7916 1.7230 0.7903 0.8060 0.7911 1.8270 0.7623 1.6952 0.8064 0.7914 1.7248 0.7901 0.7894 3.6421 1.0392 1.0016 1.0357 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.5369 0.2190 0.7901 0.6471 0.2187 0.7808 0.7391 0.1593 0.1579 0.5380 0.6990 0.6460 0.7900 0.7453 0.7786 0.9592 0.9376 0.9477 0 7 0 9 1 2 1 5 1 8 3 4 3 6 3 10 5 12 7 8 7 15 9 10 9 11 12 13 12 14 15 16 15 17 15 18 -0.006937248 -705.344933985961 0.14646 -0.09768 0.04878 9.73630 -8.91229 0.82401 3.64676 -3.61800 0.02876 0.82595 2.09941